Running SLURM prolog script on red465.cluster.local =============================================================================== Job started on Wed Feb 15 19:16:35 GMT 2023 Job ID : 2516692 Job name : LGA-1 WorkDir : /mainfs/scratch/jj1m21/test/psi4_repeat_run_values/psi4_loading/fix_settings Command : /mainfs/scratch/jj1m21/test/psi4_repeat_run_values/psi4_loading/fix_settings/run.sh Partition : scavenger Num hosts : 1 Num cores : 8 Num of tasks : 8 Hosts allocated : red465 Job Output Follows ... =============================================================================== Threads set to 4 by Python driver. Memory set to 3.725 GiB by Python driver. Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:16:49 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405137 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183502 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924780 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475431 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343493 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458218 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961479 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238136 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546247 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612497 -4.90663e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341794 -1.07293e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705342 -3.63548e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952554 -2.47212e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958841 -6.28688e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960842 -2.00089e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960842 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267817358 Two-Electron Energy = 1901.0678369337224467 DFT Exchange-Correlation Energy = -102.8686922831108319 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196081917 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:17:44 2023 Module time: user time = 201.73 seconds = 3.36 minutes system time = 6.31 seconds = 0.11 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 201.73 seconds = 3.36 minutes system time = 6.31 seconds = 0.11 minutes total time = 55 seconds = 0.92 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:17:44 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931769218 0.029149169731 0.010945017984 2 0.013931989597 -0.029149013683 -0.010945488379 3 0.038897043546 -0.008764296604 -0.001961943698 4 -0.038896980700 0.008764170002 0.001962270208 5 -0.059546908533 -0.014778188946 -0.008099510295 6 0.059547399144 0.014778164761 0.008099357477 7 0.010417186876 -0.006575712126 -0.002190703207 8 -0.010417188804 0.006575688952 0.002190534623 9 -0.000047442741 -0.006447629558 -0.002540867747 10 0.000047062586 0.006447638571 0.002540823897 11 0.010869155132 0.001240365743 0.000904280575 12 -0.010868590300 -0.001240275610 -0.000904522545 13 -0.023390877104 0.030943619143 0.011289634980 14 0.023390796902 -0.030943781306 -0.011289888925 15 -0.004067054794 0.032753304057 0.012742171790 16 0.004066980374 -0.032753619516 -0.012742271418 17 -0.003172710322 -0.030825676591 -0.012260219434 18 0.003172689018 0.030825487374 0.012260262147 19 0.007458425790 -0.018424612872 -0.006969360866 20 -0.007458619501 0.018424056300 0.006969737139 21 0.047727680597 -0.011637242125 -0.002755327739 22 -0.047728172452 0.011637333434 0.002755235554 23 0.001182919843 0.000993793658 0.000436702714 24 -0.001182947613 -0.000993863853 -0.000436589833 25 -0.002021270323 0.000623944725 0.000168304017 26 0.002021308304 -0.000623711894 -0.000168238989 27 -0.002352336312 -0.006380275129 -0.002602425011 28 0.002352220646 0.006380334869 0.002602639380 29 -0.000504752337 -0.000200998736 -0.000098471740 30 0.000504758924 0.000201406189 0.000098627082 31 -0.000247973711 -0.000755204770 -0.000306865441 32 0.000247975076 0.000755398206 0.000306964929 33 0.001996948590 0.001066102041 0.000496286344 34 -0.001996946083 -0.001065874397 -0.000496155620 *** tstop() called on red465.cluster.local at Wed Feb 15 19:18:03 2023 Module time: user time = 67.00 seconds = 1.12 minutes system time = 1.76 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 268.73 seconds = 4.48 minutes system time = 8.07 seconds = 0.13 minutes total time = 74 seconds = 1.23 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12215 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68810 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719359400 -0.4024800344 -0.3909503216 C 6.0719357105 0.4024789297 0.3909520193 C -4.9416716387 -1.1359136937 -0.6364971800 C 4.9416715014 1.1359127313 0.6364987404 C -5.9451897785 0.9113970682 0.1312919511 C 5.9451896768 -0.9113975054 -0.1312917365 C -2.4779873942 -1.2440163359 -0.5847467221 C 2.4779876963 1.2440160469 0.5847477984 C -0.0217376961 -1.3133295225 -0.5180067843 C 0.0217380803 1.3133304289 0.5180063928 C -2.4325604826 1.3892815185 0.4539540879 C 2.4325602240 -1.3892807489 -0.4539550736 C -3.6761521055 -0.5606750141 -0.3615258720 C 3.6761520882 0.5606747031 0.3615264070 C -1.2354485309 -0.6393056153 -0.2990496026 C 1.2354487976 0.6393065178 0.2990495754 C -1.2145714802 0.7096626789 0.2329578284 C 1.2145715650 -0.7096614907 -0.2329582614 C -3.6544845097 0.7854207698 0.1693792080 C 3.6544844845 -0.7854201239 -0.1693808828 N -4.7977198082 1.4923052615 0.4039751873 N 4.7977196291 -1.4923050184 -0.4039768637 H -7.0509544613 -0.8224170268 -0.5937979424 H 7.0509542395 0.8224158677 0.5937996019 H -5.0153069492 -2.1413935273 -1.0352617687 H 5.0153069381 2.1413917736 1.0352648727 H -6.8299315898 1.5053409943 0.3313064431 H 6.8299314817 -1.5053400109 -0.3313101532 H -2.5022745270 -2.2524578763 -0.9827889035 H 2.5022752332 2.2524569104 0.9827905355 H -0.0384335173 -2.3213739517 -0.9156023462 H 0.0384338862 2.3213744130 0.9156018657 H -2.4358491098 2.3967028618 0.8505388257 H 2.4358482867 -2.3967019791 -0.8505409260 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935940035 -0.402480034381 -0.390950321563 C 6.071935710533 0.402478929708 0.390952019306 C -4.941671638712 -1.135913693749 -0.636497180021 C 4.941671501448 1.135912731267 0.636498740394 C -5.945189778536 0.911397068165 0.131291951066 C 5.945189676834 -0.911397505397 -0.131291736509 C -2.477987394227 -1.244016335910 -0.584746722139 C 2.477987696264 1.244016046862 0.584747798398 C -0.021737696116 -1.313329522538 -0.518006784300 C 0.021738080346 1.313330428892 0.518006392812 C -2.432560482551 1.389281518495 0.453954087934 C 2.432560224007 -1.389280748860 -0.453955073579 C -3.676152105482 -0.560675014121 -0.361525871989 C 3.676152088232 0.560674703104 0.361526406980 C -1.235448530949 -0.639305615311 -0.299049602642 C 1.235448797603 0.639306517839 0.299049575424 C -1.214571480231 0.709662678886 0.232957828403 C 1.214571564986 -0.709661490676 -0.232958261415 C -3.654484509742 0.785420769821 0.169379208019 C 3.654484484470 -0.785420123907 -0.169380882785 N -4.797719808206 1.492305261494 0.403975187287 N 4.797719629054 -1.492305018379 -0.403976863729 H -7.050954461345 -0.822417026782 -0.593797942418 H 7.050954239483 0.822415867652 0.593799601930 H -5.015306949205 -2.141393527279 -1.035261768688 H 5.015306938084 2.141391773608 1.035264872708 H -6.829931589757 1.505340994305 0.331306443127 H 6.829931481696 -1.505340010855 -0.331310153216 H -2.502274527005 -2.252457876348 -0.982788903506 H 2.502275233199 2.252456910412 0.982790535499 H -0.038433517265 -2.321373951718 -0.915602346242 H 0.038433886160 2.321374412975 0.915601865682 H -2.435849109782 2.396702861800 0.850538825735 H 2.435848286747 -2.396701979071 -0.850540925964 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:18:04 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935940035 -0.402480034381 -0.390950321563 12.000000000000 C 6.071935710533 0.402478929708 0.390952019306 12.000000000000 C -4.941671638712 -1.135913693749 -0.636497180021 12.000000000000 C 4.941671501448 1.135912731267 0.636498740394 12.000000000000 C -5.945189778536 0.911397068165 0.131291951066 12.000000000000 C 5.945189676834 -0.911397505397 -0.131291736509 12.000000000000 C -2.477987394227 -1.244016335910 -0.584746722139 12.000000000000 C 2.477987696264 1.244016046862 0.584747798398 12.000000000000 C -0.021737696116 -1.313329522538 -0.518006784300 12.000000000000 C 0.021738080346 1.313330428892 0.518006392812 12.000000000000 C -2.432560482551 1.389281518495 0.453954087934 12.000000000000 C 2.432560224007 -1.389280748860 -0.453955073579 12.000000000000 C -3.676152105482 -0.560675014121 -0.361525871989 12.000000000000 C 3.676152088232 0.560674703104 0.361526406980 12.000000000000 C -1.235448530949 -0.639305615311 -0.299049602642 12.000000000000 C 1.235448797603 0.639306517839 0.299049575424 12.000000000000 C -1.214571480231 0.709662678886 0.232957828403 12.000000000000 C 1.214571564986 -0.709661490676 -0.232958261415 12.000000000000 C -3.654484509742 0.785420769821 0.169379208019 12.000000000000 C 3.654484484470 -0.785420123907 -0.169380882785 12.000000000000 N -4.797719808206 1.492305261494 0.403975187287 14.003074004430 N 4.797719629054 -1.492305018379 -0.403976863729 14.003074004430 H -7.050954461345 -0.822417026782 -0.593797942418 1.007825032230 H 7.050954239483 0.822415867652 0.593799601930 1.007825032230 H -5.015306949205 -2.141393527279 -1.035261768688 1.007825032230 H 5.015306938084 2.141391773608 1.035264872708 1.007825032230 H -6.829931589757 1.505340994305 0.331306443127 1.007825032230 H 6.829931481696 -1.505340010855 -0.331310153216 1.007825032230 H -2.502274527005 -2.252457876348 -0.982788903506 1.007825032230 H 2.502275233199 2.252456910412 0.982790535499 1.007825032230 H -0.038433517265 -2.321373951718 -0.915602346242 1.007825032230 H 0.038433886160 2.321374412975 0.915601865682 1.007825032230 H -2.435849109782 2.396702861800 0.850538825735 1.007825032230 H 2.435848286747 -2.396701979071 -0.850540925964 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26948 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666240281954515 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699007 Total Blocks = 5116 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.496 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778058576E-05. Reciprocal condition number of the overlap matrix is 8.2336434266E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829256258995 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134406065 -1.73388e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606275908610 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025189273 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612006914 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592045464 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746004068 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793164836 -4.71608e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798018877 -4.85404e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798478138 -4.59261e-09 7.74469e-08 DIIS @DF-RKS iter 10: -879.06931798545168 -6.70298e-10 1.81167e-08 DIIS @DF-RKS iter 11: -879.06931798548442 -3.27418e-11 8.36941e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384813 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643000 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798548442 => Energetics <= Nuclear Repulsion Energy = 1506.6662402819545150 One-Electron Energy = -4179.4616578006907730 Two-Electron Energy = 1896.5642803893649670 DFT Exchange-Correlation Energy = -102.8381808561135387 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179854846449 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000003 0.0000005 0.0000002 Dipole Y : 0.0000034 0.0000151 0.0000185 Dipole Z : 0.0000118 -0.0000042 0.0000077 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:18:48 2023 Module time: user time = 166.48 seconds = 2.77 minutes system time = 4.42 seconds = 0.07 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 440.61 seconds = 7.34 minutes system time = 12.61 seconds = 0.21 minutes total time = 119 seconds = 1.98 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:18:48 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935940035 -0.402480034381 -0.390950321563 12.000000000000 C 6.071935710533 0.402478929708 0.390952019306 12.000000000000 C -4.941671638712 -1.135913693749 -0.636497180021 12.000000000000 C 4.941671501448 1.135912731267 0.636498740394 12.000000000000 C -5.945189778536 0.911397068165 0.131291951066 12.000000000000 C 5.945189676834 -0.911397505397 -0.131291736509 12.000000000000 C -2.477987394227 -1.244016335910 -0.584746722139 12.000000000000 C 2.477987696264 1.244016046862 0.584747798398 12.000000000000 C -0.021737696116 -1.313329522538 -0.518006784300 12.000000000000 C 0.021738080346 1.313330428892 0.518006392812 12.000000000000 C -2.432560482551 1.389281518495 0.453954087934 12.000000000000 C 2.432560224007 -1.389280748860 -0.453955073579 12.000000000000 C -3.676152105482 -0.560675014121 -0.361525871989 12.000000000000 C 3.676152088232 0.560674703104 0.361526406980 12.000000000000 C -1.235448530949 -0.639305615311 -0.299049602642 12.000000000000 C 1.235448797603 0.639306517839 0.299049575424 12.000000000000 C -1.214571480231 0.709662678886 0.232957828403 12.000000000000 C 1.214571564986 -0.709661490676 -0.232958261415 12.000000000000 C -3.654484509742 0.785420769821 0.169379208019 12.000000000000 C 3.654484484470 -0.785420123907 -0.169380882785 12.000000000000 N -4.797719808206 1.492305261494 0.403975187287 14.003074004430 N 4.797719629054 -1.492305018379 -0.403976863729 14.003074004430 H -7.050954461345 -0.822417026782 -0.593797942418 1.007825032230 H 7.050954239483 0.822415867652 0.593799601930 1.007825032230 H -5.015306949205 -2.141393527279 -1.035261768688 1.007825032230 H 5.015306938084 2.141391773608 1.035264872708 1.007825032230 H -6.829931589757 1.505340994305 0.331306443127 1.007825032230 H 6.829931481696 -1.505340010855 -0.331310153216 1.007825032230 H -2.502274527005 -2.252457876348 -0.982788903506 1.007825032230 H 2.502275233199 2.252456910412 0.982790535499 1.007825032230 H -0.038433517265 -2.321373951718 -0.915602346242 1.007825032230 H 0.038433886160 2.321374412975 0.915601865682 1.007825032230 H -2.435849109782 2.396702861800 0.850538825735 1.007825032230 H 2.435848286747 -2.396701979071 -0.850540925964 1.007825032230 Nuclear repulsion = 1506.666240281954515 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699007 Total Blocks = 5116 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154613580 0.011046102448 0.004267314567 2 0.002154582419 -0.011046151952 -0.004267293620 3 0.013043503773 -0.003799135978 -0.000996780926 4 -0.013043558522 0.003799199471 0.000996664720 5 -0.010166099557 -0.009697837063 -0.004207718180 6 0.010166141814 0.009697676188 0.004208090444 7 0.006407402982 -0.007516929067 -0.002714729505 8 -0.006407320701 0.007516913337 0.002714838471 9 0.000206202723 -0.006620183341 -0.002599036642 10 -0.000206026896 0.006620311577 0.002599087403 11 0.002648018677 0.005670873498 0.002334673008 12 -0.002648077037 -0.005670796530 -0.002334459837 13 -0.013478320179 0.007840184528 0.002571466651 14 0.013478335739 -0.007840298395 -0.002571412971 15 -0.003246446524 0.008134907053 0.003079125741 16 0.003246552847 -0.008135035735 -0.003079225652 17 -0.003099308358 -0.008133841768 -0.003321653616 18 0.003099168692 0.008133724092 0.003321595399 19 -0.010724007051 -0.001691931096 -0.001077187376 20 0.010724025240 0.001691861712 0.001076745764 21 0.015615051841 -0.000148305625 0.000539404252 22 -0.015615142045 0.000148402418 -0.000539326052 23 0.000405493450 -0.001874018771 -0.000722484482 24 -0.000405514243 0.001874033081 0.000722436248 25 -0.001732560666 0.000504650442 0.000132439000 26 0.001732563501 -0.000504657422 -0.000132397044 27 0.002719966051 -0.000120932340 0.000056357553 28 -0.002719997344 0.000121037763 -0.000056542639 29 -0.000110223202 0.000374018751 0.000143047595 30 0.000110216495 -0.000373985471 -0.000143060885 31 0.000008568739 0.000540510486 0.000213175528 32 -0.000008571027 -0.000540440853 -0.000213148737 33 0.000483771660 -0.000301046606 -0.000100049041 34 -0.000483779575 0.000301121119 0.000100044727 *** tstop() called on red465.cluster.local at Wed Feb 15 19:19:07 2023 Module time: user time = 67.09 seconds = 1.12 minutes system time = 1.86 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 507.71 seconds = 8.46 minutes system time = 14.47 seconds = 0.24 minutes total time = 138 seconds = 2.30 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429598 -0.76057704 -0.73878904 6.000000 12.000000 11.47429554 0.76057495 0.73879224 6.000000 12.000000 -9.33840600 -2.14656578 -1.20280535 6.000000 12.000000 9.33840574 2.14656396 1.20280830 6.000000 12.000000 -11.23478045 1.72229085 0.24810583 6.000000 12.000000 11.23478025 -1.72229168 -0.24810542 6.000000 12.000000 -4.68271752 -2.35085017 -1.10501116 6.000000 12.000000 4.68271809 2.35084962 1.10501319 6.000000 12.000000 -0.04107829 -2.48183311 -0.97889095 6.000000 12.000000 0.04107902 2.48183482 0.97889021 6.000000 12.000000 -4.59687310 2.62536158 0.85784890 6.000000 12.000000 4.59687261 -2.62536013 -0.85785076 6.000000 12.000000 -6.94692067 -1.05952222 -0.68318489 6.000000 12.000000 6.94692064 1.05952163 0.68318590 6.000000 12.000000 -2.33465937 -1.20811252 -0.56512185 6.000000 12.000000 2.33465987 1.20811423 0.56512180 6.000000 12.000000 -2.29520746 1.34106810 0.44022649 6.000000 12.000000 2.29520762 -1.34106586 -0.44022731 6.000000 12.000000 -6.90597485 1.48423015 0.32008031 6.000000 12.000000 6.90597481 -1.48422893 -0.32008348 7.000000 14.003074 -9.06637646 2.82004824 0.76340247 7.000000 14.003074 9.06637613 -2.82004778 -0.76340563 1.000000 1.007825 -13.32437286 -1.55414294 -1.12211549 1.000000 1.007825 13.32437244 1.55414075 1.12211862 1.000000 1.007825 -9.47755657 -4.04664729 -1.95636121 1.000000 1.007825 9.47755655 4.04664398 1.95636708 1.000000 1.007825 -12.90670016 2.84468220 0.62607844 1.000000 1.007825 12.90669996 -2.84468035 -0.62608545 1.000000 1.007825 -4.72861355 -4.25652850 -1.85720187 1.000000 1.007825 4.72861488 4.25652667 1.85720495 1.000000 1.007825 -0.07262882 -4.38676100 -1.73023767 1.000000 1.007825 0.07262952 4.38676188 1.73023677 1.000000 1.007825 -4.60308770 4.52911201 1.60728544 1.000000 1.007825 4.60308615 -4.52911034 -1.60728941 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001937 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430497 B(3,13,19) = 2.051209 117.525595 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430490 B(4,14,20) = 2.051209 117.525592 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821207 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043907 B(7,15,9) = 2.121574 121.557251 B(7,15,17) = 2.077804 119.049375 B(8,14,20) = 2.095162 120.043918 B(8,16,10) = 2.121575 121.557280 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393374 B(9,18,12) = 2.118116 121.359116 B(9,18,16) = 2.079144 119.126200 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359158 B(10,17,15) = 2.079144 119.126177 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440289 B(11,19,21) = 2.066304 118.390486 B(12,18,16) = 2.085925 119.514684 B(12,20,14) = 2.084626 119.440276 B(12,20,22) = 2.066304 118.390487 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169225 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169238 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480434 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480451 B(16,10,32) = 2.082797 119.335462 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078115 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184103 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41251 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02857 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50705 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94102 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18388 B(3,13,7) 122.43050 0.00023 0.83929 123.26979 B(3,13,19) 117.52560 -0.00020 -0.62780 116.89779 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90953 121.18389 B(4,14,8) 122.43049 0.00023 0.83931 123.26980 B(4,14,20) 117.52559 -0.00020 -0.62781 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80412 B(5,21,19) 117.82121 0.00008 0.06364 117.88485 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88483 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83242 B(7,15,9) 121.55725 0.00017 0.63630 122.19355 B(7,15,17) 119.04938 -0.00010 -0.35589 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35588 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28041 119.11296 B(9,18,12) 121.35912 0.00019 0.68689 122.04600 B(9,18,16) 119.12620 -0.00004 -0.20494 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11295 B(10,17,11) 121.35916 0.00019 0.68687 122.04603 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92126 B(11,17,15) 119.51466 -0.00015 -0.48195 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22862 119.21167 B(11,19,21) 118.39049 0.00013 0.30509 118.69558 B(12,18,16) 119.51468 -0.00015 -0.48195 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30508 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07648 122.09275 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53190 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09277 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48533 121.96577 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48535 121.96580 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24619 118.93790 B(17,11,19) 121.07811 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93792 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35836 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821487343 -0.4064244304 -0.3928948724 C 6.0821485193 0.4064246032 0.3928963666 C -4.9584717513 -1.1368074546 -0.6374921310 C 4.9584713056 1.1368073616 0.6374932886 C -5.9486239000 0.9157144686 0.1328568278 C 5.9486243238 -0.9157131623 -0.1328582362 C -2.4829331214 -1.2413243332 -0.5838781447 C 2.4829329283 1.2413253111 0.5838747684 C -0.0215062347 -1.3099082542 -0.5166521697 C 0.0215064210 1.3099087192 0.5166492871 C -2.4381203858 1.3823564625 0.4510142648 C 2.4381207241 -1.3823561392 -0.4510159665 C -3.6768694596 -0.5682664295 -0.3645426793 C 3.6768692659 0.5682669294 0.3645418993 C -1.2349936522 -0.6433214710 -0.3006148650 C 1.2349936762 0.6433223310 0.3006123245 C -1.2139488116 0.7120248921 0.2339109781 C 1.2139490321 -0.7120241129 -0.2339132900 C -3.6573463762 0.7834320857 0.1684915003 C 3.6573465555 -0.7834327411 -0.1684891981 N -4.8125212240 1.4933126647 0.4038066658 N 4.8125217379 -1.4933124604 -0.4038066871 H -7.0681359092 -0.8107438519 -0.5898555255 H 7.0681353692 0.8107420076 0.5898628916 H -5.0234433092 -2.1435867713 -1.0364383374 H 5.0234426424 2.1435864627 1.0364395517 H -6.8416026678 1.5052435363 0.3308276175 H 6.8416028031 -1.5052464604 -0.3308179056 H -2.5067341929 -2.2503935567 -0.9821497386 H 2.5067339411 2.2503941574 0.9821459730 H -0.0374870853 -2.3188276542 -0.9145651392 H 0.0374871983 2.3188276001 0.9145619642 H -2.4488517152 2.3902397585 0.8474967312 H 2.4488520871 -2.3902400685 -0.8474980140 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148734301 -0.406424430426 -0.392894872357 C 6.082148519274 0.406424603222 0.392896366617 C -4.958471751303 -1.136807454553 -0.637492130997 C 4.958471305583 1.136807361557 0.637493288554 C -5.948623900032 0.915714468564 0.132856827801 C 5.948624323778 -0.915713162289 -0.132858236237 C -2.482933121435 -1.241324333241 -0.583878144749 C 2.482932928267 1.241325311114 0.583874768428 C -0.021506234732 -1.309908254186 -0.516652169749 C 0.021506421040 1.309908719177 0.516649287116 C -2.438120385800 1.382356462452 0.451014264826 C 2.438120724105 -1.382356139235 -0.451015966501 C -3.676869459577 -0.568266429457 -0.364542679281 C 3.676869265942 0.568266929414 0.364541899316 C -1.234993652197 -0.643321471047 -0.300614865011 C 1.234993676153 0.643322331049 0.300612324477 C -1.213948811582 0.712024892141 0.233910978116 C 1.213949032095 -0.712024112866 -0.233913290010 C -3.657346376187 0.783432085731 0.168491500283 C 3.657346555506 -0.783432741086 -0.168489198100 N -4.812521224027 1.493312664708 0.403806665765 N 4.812521737911 -1.493312460407 -0.403806687114 H -7.068135909196 -0.810743851881 -0.589855525543 H 7.068135369150 0.810742007581 0.589862891595 H -5.023443309204 -2.143586771269 -1.036438337356 H 5.023442642384 2.143586462739 1.036439551701 H -6.841602667845 1.505243536328 0.330827617505 H 6.841602803063 -1.505246460441 -0.330817905613 H -2.506734192852 -2.250393556732 -0.982149738578 H 2.506733941086 2.250394157402 0.982145972964 H -0.037487085345 -2.318827654183 -0.914565139239 H 0.037487198339 2.318827600142 0.914561964181 H -2.448851715156 2.390239758526 0.847496731162 H 2.448852087096 -2.390240068546 -0.847498013970 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:19:08 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148734301 -0.406424430426 -0.392894872357 12.000000000000 C 6.082148519274 0.406424603222 0.392896366617 12.000000000000 C -4.958471751303 -1.136807454553 -0.637492130997 12.000000000000 C 4.958471305583 1.136807361557 0.637493288554 12.000000000000 C -5.948623900032 0.915714468564 0.132856827801 12.000000000000 C 5.948624323778 -0.915713162289 -0.132858236237 12.000000000000 C -2.482933121435 -1.241324333241 -0.583878144749 12.000000000000 C 2.482932928267 1.241325311114 0.583874768428 12.000000000000 C -0.021506234732 -1.309908254186 -0.516652169749 12.000000000000 C 0.021506421040 1.309908719177 0.516649287116 12.000000000000 C -2.438120385800 1.382356462452 0.451014264826 12.000000000000 C 2.438120724105 -1.382356139235 -0.451015966501 12.000000000000 C -3.676869459577 -0.568266429457 -0.364542679281 12.000000000000 C 3.676869265942 0.568266929414 0.364541899316 12.000000000000 C -1.234993652197 -0.643321471047 -0.300614865011 12.000000000000 C 1.234993676153 0.643322331049 0.300612324477 12.000000000000 C -1.213948811582 0.712024892141 0.233910978116 12.000000000000 C 1.213949032095 -0.712024112866 -0.233913290010 12.000000000000 C -3.657346376187 0.783432085731 0.168491500283 12.000000000000 C 3.657346555506 -0.783432741086 -0.168489198100 12.000000000000 N -4.812521224027 1.493312664708 0.403806665765 14.003074004430 N 4.812521737911 -1.493312460407 -0.403806687114 14.003074004430 H -7.068135909196 -0.810743851881 -0.589855525543 1.007825032230 H 7.068135369150 0.810742007581 0.589862891595 1.007825032230 H -5.023443309204 -2.143586771269 -1.036438337356 1.007825032230 H 5.023442642384 2.143586462739 1.036439551701 1.007825032230 H -6.841602667845 1.505243536328 0.330827617505 1.007825032230 H 6.841602803063 -1.505246460441 -0.330817905613 1.007825032230 H -2.506734192852 -2.250393556732 -0.982149738578 1.007825032230 H 2.506733941086 2.250394157402 0.982145972964 1.007825032230 H -0.037487085345 -2.318827654183 -0.914565139239 1.007825032230 H 0.037487198339 2.318827600142 0.914561964181 1.007825032230 H -2.448851715156 2.390239758526 0.847496731162 1.007825032230 H 2.448852087096 -2.390240068546 -0.847498013970 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88782 B = 118.55789 C = 108.87377 [MHz] Nuclear repulsion = 1505.230824454488811 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.479 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523400593E-05. Reciprocal condition number of the overlap matrix is 8.0510402810E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06955067697857 -8.79070e+02 2.25645e-04 @DF-RKS iter 1: -879.07086065611861 -1.30998e-03 3.42487e-05 DIIS @DF-RKS iter 2: -879.07072511680894 1.35539e-04 5.10294e-05 DIIS @DF-RKS iter 3: -879.07098929585277 -2.64179e-04 8.26112e-06 DIIS @DF-RKS iter 4: -879.07099615348909 -6.85764e-06 2.69651e-06 DIIS @DF-RKS iter 5: -879.07099692746829 -7.73979e-07 7.73859e-07 DIIS @DF-RKS iter 6: -879.07099699796811 -7.04998e-08 4.62631e-07 DIIS @DF-RKS iter 7: -879.07099702081882 -2.28507e-08 1.78822e-07 DIIS @DF-RKS iter 8: -879.07099702446624 -3.64741e-09 4.83326e-08 DIIS @DF-RKS iter 9: -879.07099702470430 -2.38060e-10 2.27356e-08 DIIS @DF-RKS iter 10: -879.07099702475807 -5.37739e-11 1.04510e-08 DIIS @DF-RKS iter 11: -879.07099702476864 -1.05729e-11 4.70662e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188695 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113747 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283220 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841612 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990287 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155841 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372284 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687197 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804276 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885302 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993561 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167884 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275539 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376399 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589248 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327870 405A 3.340288 406A 3.346007 407A 3.356049 408A 3.385185 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445960 413A 3.454983 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874646 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958602 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095816 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702476864 => Energetics <= Nuclear Repulsion Energy = 1505.2308244544888112 One-Electron Energy = -4176.5676685323496713 Two-Electron Energy = 1895.0982968688365418 DFT Exchange-Correlation Energy = -102.8324498157443116 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970247686442 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000093 0.0000089 -0.0000004 Dipole Y : -0.0000438 0.0000461 0.0000024 Dipole Z : 0.0001002 -0.0000952 0.0000050 Magnitude : 0.0000056 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:19:52 2023 Module time: user time = 166.86 seconds = 2.78 minutes system time = 3.92 seconds = 0.07 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 680.98 seconds = 11.35 minutes system time = 18.57 seconds = 0.31 minutes total time = 183 seconds = 3.05 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:19:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148734301 -0.406424430426 -0.392894872357 12.000000000000 C 6.082148519274 0.406424603222 0.392896366617 12.000000000000 C -4.958471751303 -1.136807454553 -0.637492130997 12.000000000000 C 4.958471305583 1.136807361557 0.637493288554 12.000000000000 C -5.948623900032 0.915714468564 0.132856827801 12.000000000000 C 5.948624323778 -0.915713162289 -0.132858236237 12.000000000000 C -2.482933121435 -1.241324333241 -0.583878144749 12.000000000000 C 2.482932928267 1.241325311114 0.583874768428 12.000000000000 C -0.021506234732 -1.309908254186 -0.516652169749 12.000000000000 C 0.021506421040 1.309908719177 0.516649287116 12.000000000000 C -2.438120385800 1.382356462452 0.451014264826 12.000000000000 C 2.438120724105 -1.382356139235 -0.451015966501 12.000000000000 C -3.676869459577 -0.568266429457 -0.364542679281 12.000000000000 C 3.676869265942 0.568266929414 0.364541899316 12.000000000000 C -1.234993652197 -0.643321471047 -0.300614865011 12.000000000000 C 1.234993676153 0.643322331049 0.300612324477 12.000000000000 C -1.213948811582 0.712024892141 0.233910978116 12.000000000000 C 1.213949032095 -0.712024112866 -0.233913290010 12.000000000000 C -3.657346376187 0.783432085731 0.168491500283 12.000000000000 C 3.657346555506 -0.783432741086 -0.168489198100 12.000000000000 N -4.812521224027 1.493312664708 0.403806665765 14.003074004430 N 4.812521737911 -1.493312460407 -0.403806687114 14.003074004430 H -7.068135909196 -0.810743851881 -0.589855525543 1.007825032230 H 7.068135369150 0.810742007581 0.589862891595 1.007825032230 H -5.023443309204 -2.143586771269 -1.036438337356 1.007825032230 H 5.023442642384 2.143586462739 1.036439551701 1.007825032230 H -6.841602667845 1.505243536328 0.330827617505 1.007825032230 H 6.841602803063 -1.505246460441 -0.330817905613 1.007825032230 H -2.506734192852 -2.250393556732 -0.982149738578 1.007825032230 H 2.506733941086 2.250394157402 0.982145972964 1.007825032230 H -0.037487085345 -2.318827654183 -0.914565139239 1.007825032230 H 0.037487198339 2.318827600142 0.914561964181 1.007825032230 H -2.448851715156 2.390239758526 0.847496731162 1.007825032230 H 2.448852087096 -2.390240068546 -0.847498013970 1.007825032230 Nuclear repulsion = 1505.230824454488811 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000700967659 0.003730610573 0.001442413338 2 0.000700912848 -0.003730582539 -0.001442428857 3 0.002786571235 -0.000310342874 -0.000015389039 4 -0.002786614119 0.000310282488 0.000015626670 5 0.000006393156 -0.003598274291 -0.001418051217 6 -0.000006297878 0.003598857693 0.001416768171 7 0.002214870243 -0.001160874534 -0.000372446560 8 -0.002214894444 0.001160944844 0.000372228475 9 0.000101027410 -0.001025190802 -0.000399892596 10 -0.000100747501 0.001025210954 0.000399936035 11 0.002026496413 0.000879857001 0.000423617769 12 -0.002026486382 -0.000879598616 -0.000424000534 13 -0.002312430251 -0.000395066602 -0.000244358214 14 0.002312338055 0.000395295647 0.000244176489 15 -0.001043955009 -0.000104134435 -0.000080926650 16 0.001043925300 0.000104424301 0.000081154612 17 -0.000804554861 0.000038057750 -0.000015885794 18 0.000804528516 -0.000037746866 0.000015981116 19 -0.004952236487 0.001323052134 0.000332517897 20 0.004952200389 -0.001323394698 -0.000331328088 21 0.001242500986 -0.000749027732 -0.000247413727 22 -0.001242486395 0.000749016370 0.000247210477 23 0.000120986613 -0.000586722751 -0.000226270608 24 -0.000121000322 0.000586633149 0.000226459626 25 -0.000642679379 0.000263936380 0.000079220299 26 0.000642675888 -0.000264030508 -0.000079368475 27 0.000708101026 0.000711926436 0.000308015862 28 -0.000708136129 -0.000712200581 -0.000307360532 29 -0.000275193886 0.000392399512 0.000144039216 30 0.000275192074 -0.000392732109 -0.000144099274 31 -0.000018943312 0.000331433666 0.000129792062 32 0.000018918066 -0.000331773791 -0.000129924588 33 -0.000122077832 -0.000404786822 -0.000164016968 34 0.000122063494 0.000404541863 0.000164003041 *** tstop() called on red465.cluster.local at Wed Feb 15 19:20:11 2023 Module time: user time = 67.36 seconds = 1.12 minutes system time = 1.62 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 748.35 seconds = 12.47 minutes system time = 20.19 seconds = 0.34 minutes total time = 202 seconds = 3.37 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359536 -0.76803086 -0.74246370 6.000000 12.000000 11.49359496 0.76803119 0.74246653 6.000000 12.000000 -9.37015361 -2.14825475 -1.20468553 6.000000 12.000000 9.37015277 2.14825457 1.20468772 6.000000 12.000000 -11.24126999 1.73044955 0.25106302 6.000000 12.000000 11.24127080 -1.73044709 -0.25106568 6.000000 12.000000 -4.69206359 -2.34576302 -1.10336978 6.000000 12.000000 4.69206322 2.34576487 1.10336340 6.000000 12.000000 -0.04064089 -2.47536785 -0.97633110 6.000000 12.000000 0.04064125 2.47536873 0.97632566 6.000000 12.000000 -4.60737979 2.61227512 0.85229344 6.000000 12.000000 4.60738043 -2.61227451 -0.85229665 6.000000 12.000000 -6.94827628 -1.07386792 -0.68888582 6.000000 12.000000 6.94827591 1.07386886 0.68888435 6.000000 12.000000 -2.33379977 -1.21570139 -0.56807976 6.000000 12.000000 2.33379981 1.21570302 0.56807496 6.000000 12.000000 -2.29403078 1.34553204 0.44202769 6.000000 12.000000 2.29403120 -1.34553057 -0.44203206 6.000000 12.000000 -6.91138300 1.48047208 0.31840279 6.000000 12.000000 6.91138334 -1.48047332 -0.31839844 7.000000 14.003074 -9.09434709 2.82195196 0.76308401 7.000000 14.003074 9.09434806 -2.82195157 -0.76308405 1.000000 1.007825 -13.35684109 -1.53208384 -1.11466540 1.000000 1.007825 13.35684007 1.53208035 1.11467932 1.000000 1.007825 -9.49293206 -4.05079192 -1.95858460 1.000000 1.007825 9.49293080 4.05079134 1.95858690 1.000000 1.007825 -12.92875530 2.84449804 0.62517359 1.000000 1.007825 12.92875556 -2.84450356 -0.62515524 1.000000 1.007825 -4.73704109 -4.25262750 -1.85599402 1.000000 1.007825 4.73704062 4.25262863 1.85598690 1.000000 1.007825 -0.07084032 -4.38194920 -1.72827764 1.000000 1.007825 0.07084054 4.38194910 1.72827164 1.000000 1.007825 -4.62765906 4.51689852 1.60153671 1.000000 1.007825 4.62765977 -4.51689910 -1.60153914 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574426 1.362328 R(2,6) = 2.700586 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699230 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669266 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648019 1.401271 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600508 1.376130 B(1,3,13) = 2.085597 119.495928 B(1,3,25) = 2.110819 120.941023 B(1,5,21) = 2.174971 124.616684 B(1,5,27) = 2.084570 119.437080 B(2,4,14) = 2.085598 119.495938 B(2,4,26) = 2.110819 120.941015 B(2,6,22) = 2.174971 124.616686 B(2,6,28) = 2.084570 119.437091 B(3,1,5) = 2.077151 119.012001 B(3,1,23) = 2.115058 121.183884 B(3,13,7) = 2.151464 123.269790 B(3,13,19) = 2.040251 116.897792 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183887 B(4,14,8) = 2.151464 123.269801 B(4,14,20) = 2.040251 116.897782 B(5,1,23) = 2.090976 119.804115 B(5,21,19) = 2.057479 117.884846 B(6,2,24) = 2.090976 119.804109 B(6,22,20) = 2.057478 117.884826 B(7,13,19) = 2.091470 119.832418 B(7,15,9) = 2.132680 122.193555 B(7,15,17) = 2.071592 118.693484 B(8,14,20) = 2.091470 119.832417 B(8,16,10) = 2.132680 122.193572 B(8,16,18) = 2.071592 118.693474 B(9,15,17) = 2.078913 119.112961 B(9,18,12) = 2.130105 122.046004 B(9,18,16) = 2.075568 118.921265 B(10,16,18) = 2.078913 119.112955 B(10,17,11) = 2.130105 122.046025 B(10,17,15) = 2.075567 118.921256 B(11,17,15) = 2.077513 119.032719 B(11,19,13) = 2.080636 119.211670 B(11,19,21) = 2.071629 118.695580 B(12,18,16) = 2.077513 119.032731 B(12,20,14) = 2.080636 119.211671 B(12,20,22) = 2.071628 118.695564 B(13,3,25) = 2.086769 119.563049 B(13,7,15) = 2.121131 121.531882 B(13,7,29) = 2.082964 119.345043 B(13,19,21) = 2.130920 122.092750 B(14,4,26) = 2.086769 119.563047 B(14,8,16) = 2.121132 121.531904 B(14,8,30) = 2.082964 119.345026 B(14,20,22) = 2.130921 122.092765 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965766 B(15,9,31) = 2.078623 119.096312 B(16,8,30) = 2.079090 119.123070 B(16,10,17) = 2.128705 121.965798 B(16,10,32) = 2.078623 119.096301 B(17,10,32) = 2.075858 118.937901 B(17,11,19) = 2.124028 121.697827 B(17,11,33) = 2.101880 120.428842 B(18,9,31) = 2.075858 118.937922 B(18,12,20) = 2.124027 121.697802 B(18,12,34) = 2.101880 120.428849 B(19,11,33) = 2.057278 117.873331 B(20,12,34) = 2.057278 117.873349 B(21,5,27) = 2.023644 115.946237 B(22,6,28) = 2.023643 115.946224 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00196 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41251 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00812 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01639 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03318 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02676 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42982 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94102 0.00004 0.30771 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18388 0.00005 0.30953 121.49341 B(3,13,7) 123.26979 -0.00003 -0.00762 123.26217 B(3,13,19) 116.89779 0.00004 0.08351 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30953 121.49341 B(4,14,8) 123.26980 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89778 0.00004 0.08352 116.98130 B(5,1,23) 119.80412 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88485 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51462 B(6,22,20) 117.88483 0.00001 0.04141 117.92624 B(7,13,19) 119.83242 -0.00002 -0.07589 119.75652 B(7,15,9) 122.19355 -0.00000 0.02033 122.21388 B(7,15,17) 118.69348 -0.00000 -0.00998 118.68350 B(8,14,20) 119.83242 -0.00002 -0.07590 119.75652 B(8,16,10) 122.19357 -0.00000 0.02029 122.21386 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68352 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04600 0.00001 0.05870 122.10470 B(9,18,16) 118.92127 0.00001 0.01064 118.93191 B(10,16,18) 119.11295 0.00000 -0.01034 119.10262 B(10,17,11) 122.04603 0.00001 0.05865 122.10468 B(10,17,15) 118.92126 0.00001 0.01067 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06932 118.96340 B(11,19,13) 119.21167 0.00006 0.16793 119.37960 B(11,19,21) 118.69558 -0.00002 -0.05663 118.63895 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21167 0.00006 0.16794 119.37961 B(12,20,22) 118.69556 -0.00002 -0.05662 118.63894 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09275 -0.00004 -0.11130 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34089 119.22216 B(14,8,16) 121.53190 -0.00000 0.03203 121.56393 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09277 -0.00004 -0.11132 121.98145 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96577 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01202 119.10833 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96580 -0.00001 -0.00033 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93790 0.00000 -0.01169 118.92621 B(17,11,19) 121.69783 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01346 120.41539 B(18,9,31) 118.93792 0.00000 -0.01171 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93158 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45658 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00110 0.00110 D(3,1,5,27) 180.00000 -0.00000 -0.00097 179.99903 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00092 0.00092 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 -0.00095 179.99905 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00096 180.00096 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00083 -0.00083 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 -0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00088 0.00088 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00159 180.00159 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00114 180.00114 D(21,5,1,23) 180.00000 0.00000 0.00097 180.00097 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00110 -0.00110 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806507312 -0.4083718864 -0.3936079488 C 6.0806508448 0.4083741971 0.3936050920 C -4.9584280240 -1.1372818636 -0.6376769283 C 4.9584275762 1.1372817948 0.6376788915 C -5.9467054906 0.9178657307 0.1337874810 C 5.9467058045 -0.9178672413 -0.1337807953 C -2.4832549735 -1.2399161108 -0.5833301157 C 2.4832539391 1.2399111527 0.5833415069 C -0.0224868259 -1.3092963129 -0.5164434347 C 0.0224863069 1.3092930419 0.5164482062 C -2.4365593086 1.3824360703 0.4511055635 C 2.4365597504 -1.3824374499 -0.4511040979 C -3.6742696663 -0.5679535380 -0.3643207876 C 3.6742693263 0.5679521264 0.3643247918 C -1.2342670872 -0.6427879091 -0.3003727522 C 1.2342666019 0.6427847590 0.3003778198 C -1.2121252543 0.7126526731 0.2342331020 C 1.2121250711 -0.7126558297 -0.2342283268 C -3.6522942919 0.7834162228 0.1686625356 C 3.6522950260 -0.7834123649 -0.1686719550 N -4.8105842764 1.4948224304 0.4044729928 N 4.8105849668 -1.4948230462 -0.4044702280 H -7.0686508571 -0.8079129250 -0.5887758397 H 7.0686516094 0.8079236957 0.5887526573 H -5.0172375460 -2.1448947369 -1.0367120689 H 5.0172367178 2.1448948278 1.0367138190 H -6.8446840608 1.5014574571 0.3292002553 H 6.8446859224 -1.5014453942 -0.3292272040 H -2.5053694478 -2.2497351332 -0.9818336310 H 2.5053679718 2.2497308541 0.9818435255 H -0.0388696077 -2.3188086769 -0.9146052098 H 0.0388690414 2.3188053445 0.9146102396 H -2.4475396895 2.3910233348 0.8478596793 H 2.4475406616 -2.3910252943 -0.8478568354 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650731238 -0.408371886354 -0.393607948807 C 6.080650844844 0.408374197112 0.393605092028 C -4.958428023971 -1.137281863640 -0.637676928336 C 4.958427576194 1.137281794812 0.637678891489 C -5.946705490570 0.917865730683 0.133787480961 C 5.946705804548 -0.917867241252 -0.133780795294 C -2.483254973460 -1.239916110833 -0.583330115686 C 2.483253939133 1.239911152655 0.583341506886 C -0.022486825890 -1.309296312859 -0.516443434740 C 0.022486306895 1.309293041927 0.516448206181 C -2.436559308563 1.382436070266 0.451105563512 C 2.436559750381 -1.382437449917 -0.451104097914 C -3.674269666341 -0.567953537998 -0.364320787644 C 3.674269326262 0.567952126450 0.364324791837 C -1.234267087195 -0.642787909114 -0.300372752203 C 1.234266601950 0.642784759027 0.300377819818 C -1.212125254257 0.712652673091 0.234233102023 C 1.212125071113 -0.712655829721 -0.234228326839 C -3.652294291939 0.783416222839 0.168662535589 C 3.652295026014 -0.783412364874 -0.168671955018 N -4.810584276354 1.494822430393 0.404472992819 N 4.810584966841 -1.494823046181 -0.404470227966 H -7.068650857071 -0.807912925001 -0.588775839715 H 7.068651609434 0.807923695683 0.588752657265 H -5.017237545963 -2.144894736866 -1.036712068891 H 5.017236717831 2.144894827763 1.036713819027 H -6.844684060760 1.501457457077 0.329200255252 H 6.844685922443 -1.501445394200 -0.329227203956 H -2.505369447827 -2.249735133220 -0.981833630991 H 2.505367971766 2.249730854142 0.981843525537 H -0.038869607743 -2.318808676854 -0.914605209770 H 0.038869041370 2.318805344479 0.914610239624 H -2.447539689460 2.391023334832 0.847859679292 H 2.447540661582 -2.391025294347 -0.847856835371 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:20:13 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650731238 -0.408371886354 -0.393607948807 12.000000000000 C 6.080650844844 0.408374197112 0.393605092028 12.000000000000 C -4.958428023971 -1.137281863640 -0.637676928336 12.000000000000 C 4.958427576194 1.137281794812 0.637678891489 12.000000000000 C -5.946705490570 0.917865730683 0.133787480961 12.000000000000 C 5.946705804548 -0.917867241252 -0.133780795294 12.000000000000 C -2.483254973460 -1.239916110833 -0.583330115686 12.000000000000 C 2.483253939133 1.239911152655 0.583341506886 12.000000000000 C -0.022486825890 -1.309296312859 -0.516443434740 12.000000000000 C 0.022486306895 1.309293041927 0.516448206181 12.000000000000 C -2.436559308563 1.382436070266 0.451105563512 12.000000000000 C 2.436559750381 -1.382437449917 -0.451104097914 12.000000000000 C -3.674269666341 -0.567953537998 -0.364320787644 12.000000000000 C 3.674269326262 0.567952126450 0.364324791837 12.000000000000 C -1.234267087195 -0.642787909114 -0.300372752203 12.000000000000 C 1.234266601950 0.642784759027 0.300377819818 12.000000000000 C -1.212125254257 0.712652673091 0.234233102023 12.000000000000 C 1.212125071113 -0.712655829721 -0.234228326839 12.000000000000 C -3.652294291939 0.783416222839 0.168662535589 12.000000000000 C 3.652295026014 -0.783412364874 -0.168671955018 12.000000000000 N -4.810584276354 1.494822430393 0.404472992819 14.003074004430 N 4.810584966841 -1.494823046181 -0.404470227966 14.003074004430 H -7.068650857071 -0.807912925001 -0.588775839715 1.007825032230 H 7.068651609434 0.807923695683 0.588752657265 1.007825032230 H -5.017237545963 -2.144894736866 -1.036712068891 1.007825032230 H 5.017236717831 2.144894827763 1.036713819027 1.007825032230 H -6.844684060760 1.501457457077 0.329200255252 1.007825032230 H 6.844685922443 -1.501445394200 -0.329227203956 1.007825032230 H -2.505369447827 -2.249735133220 -0.981833630991 1.007825032230 H 2.505367971766 2.249730854142 0.981843525537 1.007825032230 H -0.038869607743 -2.318808676854 -0.914605209770 1.007825032230 H 0.038869041370 2.318805344479 0.914610239624 1.007825032230 H -2.447539689460 2.391023334832 0.847859679292 1.007825032230 H 2.447540661582 -2.391025294347 -0.847856835371 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33806 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439952850441614 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5084 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.481 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004385702E-05. Reciprocal condition number of the overlap matrix is 7.9692434917E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115025795304 -8.79071e+02 6.24048e-05 @DF-RKS iter 1: -879.07111740776543 3.28502e-05 1.01773e-05 DIIS @DF-RKS iter 2: -879.07108856598995 2.88418e-05 1.83542e-05 DIIS @DF-RKS iter 3: -879.07113083644197 -4.22705e-05 2.69652e-06 DIIS @DF-RKS iter 4: -879.07113158523975 -7.48798e-07 1.01967e-06 DIIS @DF-RKS iter 5: -879.07113169710635 -1.11867e-07 3.34065e-07 DIIS @DF-RKS iter 6: -879.07113170892376 -1.18174e-08 1.97931e-07 DIIS @DF-RKS iter 7: -879.07113171352182 -4.59806e-09 5.20520e-08 DIIS @DF-RKS iter 8: -879.07113171376250 -2.40675e-10 2.42197e-08 DIIS @DF-RKS iter 9: -879.07113171383651 -7.40101e-11 4.58964e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621823 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180802 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412292 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560716 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538014 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641168 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457868 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171383651 => Energetics <= Nuclear Repulsion Energy = 1505.4399528504416139 One-Electron Energy = -4176.9899805576824292 Two-Electron Energy = 1895.3109954203207508 DFT Exchange-Correlation Energy = -102.8320994269167130 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317138365075 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000056 -0.0000055 0.0000001 Dipole Y : 0.0001385 -0.0001273 0.0000112 Dipole Z : -0.0003043 0.0002945 -0.0000099 Magnitude : 0.0000149 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:20:51 2023 Module time: user time = 145.57 seconds = 2.43 minutes system time = 2.86 seconds = 0.05 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 900.36 seconds = 15.01 minutes system time = 23.18 seconds = 0.39 minutes total time = 242 seconds = 4.03 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:20:51 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650731238 -0.408371886354 -0.393607948807 12.000000000000 C 6.080650844844 0.408374197112 0.393605092028 12.000000000000 C -4.958428023971 -1.137281863640 -0.637676928336 12.000000000000 C 4.958427576194 1.137281794812 0.637678891489 12.000000000000 C -5.946705490570 0.917865730683 0.133787480961 12.000000000000 C 5.946705804548 -0.917867241252 -0.133780795294 12.000000000000 C -2.483254973460 -1.239916110833 -0.583330115686 12.000000000000 C 2.483253939133 1.239911152655 0.583341506886 12.000000000000 C -0.022486825890 -1.309296312859 -0.516443434740 12.000000000000 C 0.022486306895 1.309293041927 0.516448206181 12.000000000000 C -2.436559308563 1.382436070266 0.451105563512 12.000000000000 C 2.436559750381 -1.382437449917 -0.451104097914 12.000000000000 C -3.674269666341 -0.567953537998 -0.364320787644 12.000000000000 C 3.674269326262 0.567952126450 0.364324791837 12.000000000000 C -1.234267087195 -0.642787909114 -0.300372752203 12.000000000000 C 1.234266601950 0.642784759027 0.300377819818 12.000000000000 C -1.212125254257 0.712652673091 0.234233102023 12.000000000000 C 1.212125071113 -0.712655829721 -0.234228326839 12.000000000000 C -3.652294291939 0.783416222839 0.168662535589 12.000000000000 C 3.652295026014 -0.783412364874 -0.168671955018 12.000000000000 N -4.810584276354 1.494822430393 0.404472992819 14.003074004430 N 4.810584966841 -1.494823046181 -0.404470227966 14.003074004430 H -7.068650857071 -0.807912925001 -0.588775839715 1.007825032230 H 7.068651609434 0.807923695683 0.588752657265 1.007825032230 H -5.017237545963 -2.144894736866 -1.036712068891 1.007825032230 H 5.017236717831 2.144894827763 1.036713819027 1.007825032230 H -6.844684060760 1.501457457077 0.329200255252 1.007825032230 H 6.844685922443 -1.501445394200 -0.329227203956 1.007825032230 H -2.505369447827 -2.249735133220 -0.981833630991 1.007825032230 H 2.505367971766 2.249730854142 0.981843525537 1.007825032230 H -0.038869607743 -2.318808676854 -0.914605209770 1.007825032230 H 0.038869041370 2.318805344479 0.914610239624 1.007825032230 H -2.447539689460 2.391023334832 0.847859679292 1.007825032230 H 2.447540661582 -2.391025294347 -0.847856835371 1.007825032230 Nuclear repulsion = 1505.439952850441614 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5084 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165028145 0.000769435213 0.000295717535 2 0.000165129386 -0.000769437418 -0.000295817121 3 0.000389428598 0.000193324464 0.000091315933 4 -0.000389432554 -0.000193293913 -0.000091412556 5 -0.000432941094 -0.001030644343 -0.000418691141 6 0.000432813558 0.001029110503 0.000422720511 7 0.000323083129 0.000445834985 0.000188421038 8 -0.000323240542 -0.000446235840 -0.000187293250 9 0.000036203178 0.000295313731 0.000117906467 10 -0.000036608459 -0.000295364015 -0.000118166261 11 0.000598211747 -0.000457074301 -0.000156163705 12 -0.000598214493 0.000456436928 0.000157140930 13 0.000235338760 -0.001054654527 -0.000405581376 14 -0.000235305200 0.001054391381 0.000406241559 15 -0.000212294772 -0.000934570390 -0.000376432821 16 0.000212255765 0.000934768534 0.000375815146 17 -0.000190869273 0.000950908867 0.000367869278 18 0.000190998168 -0.000951184392 -0.000367400704 19 -0.000850515618 0.001088615590 0.000392352027 20 0.000850745381 -0.001086731844 -0.000396670005 21 0.000968858850 -0.000080766955 0.000005688661 22 -0.000968874359 0.000080176962 -0.000004659714 23 0.000098300114 -0.000141790563 -0.000052411149 24 -0.000098214372 0.000142094447 0.000051724669 25 -0.000167317396 -0.000033944542 -0.000019559942 26 0.000167321948 0.000033988579 0.000019789515 27 -0.000081120084 0.000175727634 0.000064552941 28 0.000081245489 -0.000174929504 -0.000066670267 29 -0.000139812929 -0.000020589505 -0.000013788015 30 0.000139843603 0.000020927409 0.000013468522 31 -0.000009917098 -0.000029667171 -0.000012059569 32 0.000009932928 0.000029784558 0.000012117356 33 -0.000090935550 0.000066957377 0.000022964778 34 0.000090930957 -0.000066919147 -0.000023026026 *** tstop() called on red465.cluster.local at Wed Feb 15 19:21:10 2023 Module time: user time = 67.03 seconds = 1.12 minutes system time = 1.63 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 967.40 seconds = 16.12 minutes system time = 24.81 seconds = 0.41 minutes total time = 261 seconds = 4.35 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076455 -0.77171102 -0.74381122 6.000000 12.000000 11.49076476 0.77171539 0.74380583 6.000000 12.000000 -9.37007098 -2.14915125 -1.20503475 6.000000 12.000000 9.37007013 2.14915112 1.20503846 6.000000 12.000000 -11.23764473 1.73451485 0.25282170 6.000000 12.000000 11.23764532 -1.73451771 -0.25280906 6.000000 12.000000 -4.69267180 -2.34310187 -1.10233416 6.000000 12.000000 4.69266984 2.34309250 1.10235569 6.000000 12.000000 -0.04249394 -2.47421145 -0.97593665 6.000000 12.000000 0.04249296 2.47420527 0.97594567 6.000000 12.000000 -4.60442978 2.61242556 0.85246597 6.000000 12.000000 4.60443062 -2.61242817 -0.85246320 6.000000 12.000000 -6.94336338 -1.07327664 -0.68846651 6.000000 12.000000 6.94336274 1.07327397 0.68847408 6.000000 12.000000 -2.33242676 -1.21469310 -0.56762224 6.000000 12.000000 2.33242584 1.21468715 0.56763181 6.000000 12.000000 -2.29058476 1.34671837 0.44263641 6.000000 12.000000 2.29058441 -1.34672434 -0.44262739 6.000000 12.000000 -6.90183594 1.48044210 0.31872600 6.000000 12.000000 6.90183733 -1.48043481 -0.31874380 7.000000 14.003074 -9.09068679 2.82480500 0.76434318 7.000000 14.003074 9.09068809 -2.82480616 -0.76433796 1.000000 1.007825 -13.35781420 -1.52673416 -1.11262509 1.000000 1.007825 13.35781562 1.52675452 1.11258128 1.000000 1.007825 -9.48120487 -4.05326362 -1.95910188 1.000000 1.007825 9.48120330 4.05326379 1.95910519 1.000000 1.007825 -12.93457829 2.83734338 0.62209832 1.000000 1.007825 12.93458181 -2.83732059 -0.62214925 1.000000 1.007825 -4.73446210 -4.25138326 -1.85539666 1.000000 1.007825 4.73445931 4.25137517 1.85541536 1.000000 1.007825 -0.07345291 -4.38191334 -1.72835336 1.000000 1.007825 0.07345184 4.38190704 1.72836286 1.000000 1.007825 -4.62517969 4.51837926 1.60222259 1.000000 1.007825 4.62518153 -4.51838297 -1.60221721 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645544 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616170 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452844 R(15,17) = 2.753761 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529106 B(1,3,25) = 2.116190 121.248733 B(1,5,21) = 2.174504 124.589929 B(1,5,27) = 2.077068 119.007256 B(2,4,14) = 2.086177 119.529109 B(2,4,26) = 2.116190 121.248729 B(2,6,22) = 2.174505 124.589934 B(2,6,28) = 2.077068 119.007257 B(3,1,5) = 2.076802 118.991972 B(3,1,23) = 2.120460 121.493414 B(3,13,7) = 2.151331 123.262174 B(3,13,19) = 2.041709 116.981302 B(4,2,6) = 2.076802 118.991971 B(4,2,24) = 2.120460 121.493414 B(4,14,8) = 2.151331 123.262183 B(4,14,20) = 2.041709 116.981301 B(5,1,23) = 2.085924 119.514614 B(5,21,19) = 2.058201 117.926244 B(6,2,24) = 2.085924 119.514615 B(6,22,20) = 2.058201 117.926235 B(7,13,19) = 2.090146 119.756524 B(7,15,9) = 2.133035 122.213883 B(7,15,17) = 2.071418 118.683501 B(8,14,20) = 2.090146 119.756516 B(8,16,10) = 2.133034 122.213863 B(8,16,18) = 2.071418 118.683518 B(9,15,17) = 2.078733 119.102616 B(9,18,12) = 2.131129 122.104704 B(9,18,16) = 2.075753 118.931908 B(10,16,18) = 2.078733 119.102619 B(10,17,11) = 2.131129 122.104676 B(10,17,15) = 2.075754 118.931922 B(11,17,15) = 2.076303 118.963402 B(11,19,13) = 2.083567 119.379598 B(11,19,21) = 2.070640 118.638954 B(12,18,16) = 2.076303 118.963388 B(12,20,14) = 2.083567 119.379611 B(12,20,22) = 2.070640 118.638939 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563933 B(13,7,29) = 2.084901 119.456000 B(13,19,21) = 2.128978 121.981448 B(14,4,26) = 2.080819 119.222162 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084900 119.455997 B(14,20,22) = 2.128978 121.981450 B(15,7,29) = 2.076594 118.980067 B(15,9,18) = 2.128699 121.965464 B(15,9,31) = 2.078832 119.108328 B(16,8,30) = 2.076594 118.980069 B(16,10,17) = 2.128699 121.965470 B(16,10,32) = 2.078832 119.108321 B(17,10,32) = 2.075654 118.926209 B(17,11,19) = 2.123246 121.653042 B(17,11,33) = 2.101645 120.415385 B(18,9,31) = 2.075654 118.926208 B(18,12,20) = 2.123246 121.653033 B(18,12,34) = 2.101645 120.415391 B(19,11,33) = 2.058294 117.931573 B(20,12,34) = 2.058294 117.931577 B(21,5,27) = 2.031612 116.402816 B(22,6,28) = 2.031612 116.402809 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001098 D(3,1,5,27) = 3.141576 179.999029 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000016 0.000923 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141576 179.999045 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141609 180.000965 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = -0.000015 -0.000833 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000015 0.000885 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141620 180.001595 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141613 180.001142 D(21,5,1,23) = 3.141610 180.000966 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000019 -0.001103 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00159 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00027 -0.00001 1.08531 R(10,16) 1.39976 0.00159 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00027 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00040 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00524 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03127 119.49784 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03127 119.49784 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59432 B(3,13,7) 123.26217 -0.00002 -0.04637 123.21580 B(3,13,19) 116.98130 0.00002 0.06203 117.04333 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98148 B(4,2,24) 121.49341 0.00002 0.10091 121.59432 B(4,14,8) 123.26218 -0.00002 -0.04638 123.21580 B(4,14,20) 116.98130 0.00002 0.06203 117.04333 B(5,1,23) 119.51461 -0.00001 -0.09041 119.42421 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92069 B(6,2,24) 119.51462 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92624 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01566 119.74086 B(7,15,9) 122.21388 -0.00001 -0.01788 122.19600 B(7,15,17) 118.68350 0.00000 0.00811 118.69161 B(8,14,20) 119.75652 -0.00000 -0.01565 119.74086 B(8,16,10) 122.21386 -0.00001 -0.01785 122.19602 B(8,16,18) 118.68352 0.00000 0.00808 118.69160 B(9,15,17) 119.10262 0.00000 0.00978 119.11239 B(9,18,12) 122.10470 -0.00000 -0.00050 122.10421 B(9,18,16) 118.93191 0.00000 0.00148 118.93338 B(10,16,18) 119.10262 0.00000 0.00977 119.11239 B(10,17,11) 122.10468 -0.00000 -0.00044 122.10423 B(10,17,15) 118.93192 0.00000 0.00144 118.93337 B(11,17,15) 118.96340 0.00000 -0.00100 118.96240 B(11,19,13) 119.37960 0.00001 0.05685 119.43645 B(11,19,21) 118.63895 -0.00001 -0.03054 118.60842 B(12,18,16) 118.96339 0.00000 -0.00098 118.96241 B(12,20,14) 119.37961 0.00001 0.05683 119.43644 B(12,20,22) 118.63894 -0.00001 -0.03052 118.60842 B(13,3,25) 119.22216 -0.00001 -0.07885 119.14331 B(13,7,15) 121.56393 -0.00001 -0.01429 121.54964 B(13,7,29) 119.45600 0.00001 0.07482 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02631 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14331 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54965 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98145 -0.00001 -0.02631 121.95514 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10833 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10832 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03400 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92621 0.00000 0.00039 118.92660 B(18,12,20) 121.65303 -0.00001 -0.03399 121.61904 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39393 B(19,11,33) 117.93157 0.00001 0.05546 117.98704 B(20,12,34) 117.93158 0.00001 0.05546 117.98703 B(21,5,27) 116.40282 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00081 0.00081 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00081 -0.00081 D(3,1,5,21) 0.00110 -0.00000 -0.00317 -0.00207 D(3,1,5,27) 179.99903 0.00000 0.00235 180.00138 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00101 -0.00101 D(3,13,19,11) 180.00000 0.00000 0.00093 180.00093 D(3,13,19,21) 0.00092 -0.00000 -0.00241 -0.00149 D(4,2,6,22) -0.00000 -0.00000 0.00000 0.00000 D(4,2,6,28) 179.99905 0.00000 0.00231 180.00135 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) -0.00000 -0.00000 0.00000 -0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00083 -0.00083 D(5,1,3,13) -0.00000 0.00000 0.00142 0.00142 D(5,1,3,25) 180.00000 0.00000 0.00115 180.00115 D(5,21,19,11) 180.00096 -0.00000 -0.00239 179.99858 D(5,21,19,13) -0.00000 0.00000 0.00098 0.00098 D(6,2,4,14) 0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00110 0.00110 D(7,13,3,25) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00083 0.00000 0.00179 0.00095 D(7,13,19,21) 180.00000 -0.00000 -0.00147 179.99853 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00099 0.00099 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00098 180.00098 D(10,17,11,33) -0.00000 0.00000 0.00106 0.00106 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00130 180.00130 D(13,7,15,17) 0.00000 -0.00000 -0.00086 -0.00086 D(13,19,11,17) 0.00088 -0.00000 -0.00170 -0.00081 D(13,19,11,33) 180.00000 -0.00000 -0.00089 179.99911 D(14,4,2,24) 180.00000 0.00000 0.00132 180.00132 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00153 180.00153 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00103 179.99897 D(19,21,5,27) 180.00159 -0.00000 -0.00415 179.99744 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00114 -0.00000 -0.00302 179.99812 D(21,5,1,23) 180.00097 -0.00000 -0.00292 179.99804 D(21,19,11,33) -0.00000 0.00000 0.00146 0.00146 D(22,6,2,24) 180.00000 -0.00000 -0.00101 179.99899 D(22,20,12,34) -0.00000 0.00000 0.00092 0.00092 D(23,1,3,25) -0.00000 0.00000 0.00104 0.00104 D(23,1,5,27) -0.00110 0.00000 0.00259 0.00149 D(24,2,4,26) -0.00000 0.00000 0.00096 0.00096 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809390303 -0.4089566198 -0.3938408009 C 6.0809386712 0.4089539021 0.3938462002 C -4.9589783516 -1.1376108044 -0.6378307605 C 4.9589786943 1.1376127117 0.6378248775 C -5.9466939990 0.9183910703 0.1339724748 C 5.9466940804 -0.9183870555 -0.1339839261 C -2.4838440161 -1.2396090129 -0.5832444052 C 2.4838452503 1.2396180056 0.5832219190 C -0.0226805347 -1.3090808070 -0.5163790514 C 0.0226812879 1.3090859967 0.5163676782 C -2.4369992340 1.3826275339 0.4511698854 C 2.4369989077 -1.3826275286 -0.4511686328 C -3.6747826593 -0.5673798890 -0.3641110062 C 3.6747829451 0.5673817929 0.3641060497 C -1.2343908202 -0.6422020078 -0.3001545577 C 1.2343914731 0.6422068835 0.3001438848 C -1.2121120277 0.7124742537 0.2341497901 C 1.2121124909 -0.7124690293 -0.2341609689 C -3.6521193291 0.7831565388 0.1686008149 C 3.6521184460 -0.7831635730 -0.1685826427 N -4.8112215986 1.4951106798 0.4045643978 N 4.8112214055 -1.4951086603 -0.4045701758 H -7.0697223846 -0.8069362419 -0.5883962541 H 7.0697205580 0.8069179203 0.5884406454 H -5.0156462389 -2.1453167854 -1.0368284931 H 5.0156468182 2.1453186211 1.0368223685 H -6.8452756644 1.5007473200 0.3289269689 H 6.8452736070 -1.5007636458 -0.3288872141 H -2.5047704819 -2.2494789139 -0.9817163305 H 2.5047716746 2.2494846174 0.9817015908 H -0.0391541199 -2.3185843826 -0.9145435905 H 0.0391549358 2.3185892691 0.9145326118 H -2.4474808842 2.3911529865 0.8479127462 H 2.4474801288 -2.3911551461 -0.8479060936 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939030347 -0.408956619760 -0.393840800909 C 6.080938671170 0.408953902094 0.393846200205 C -4.958978351636 -1.137610804370 -0.637830760479 C 4.958978694321 1.137612711731 0.637824877545 C -5.946693998977 0.918391070336 0.133972474804 C 5.946694080432 -0.918387055522 -0.133983926074 C -2.483844016071 -1.239609012867 -0.583244405187 C 2.483845250251 1.239618005588 0.583221918965 C -0.022680534738 -1.309080807002 -0.516379051378 C 0.022681287884 1.309085996670 0.516367678189 C -2.436999234016 1.382627533879 0.451169885356 C 2.436998907702 -1.382627528648 -0.451168632755 C -3.674782659311 -0.567379889012 -0.364111006171 C 3.674782945051 0.567381792860 0.364106049694 C -1.234390820208 -0.642202007787 -0.300154557651 C 1.234391473053 0.642206883502 0.300143884774 C -1.212112027710 0.712474253665 0.234149790105 C 1.212112490863 -0.712469029334 -0.234160968947 C -3.652119329088 0.783156538813 0.168600814939 C 3.652118446023 -0.783163573019 -0.168582642663 N -4.811221598640 1.495110679818 0.404564397838 N 4.811221405494 -1.495108660284 -0.404570175784 H -7.069722384599 -0.806936241859 -0.588396254121 H 7.069720558006 0.806917920287 0.588440645425 H -5.015646238893 -2.145316785363 -1.036828493123 H 5.015646818196 2.145318621089 1.036822368456 H -6.845275664448 1.500747320013 0.328926968903 H 6.845273607012 -1.500763645822 -0.328887214141 H -2.504770481873 -2.249478913898 -0.981716330534 H 2.504771674639 2.249484617385 0.981701590795 H -0.039154119875 -2.318584382596 -0.914543590476 H 0.039154935771 2.318589269078 0.914532611781 H -2.447480884209 2.391152986479 0.847912746177 H 2.447480128769 -2.391155146142 -0.847906093558 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:21:11 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939030347 -0.408956619760 -0.393840800909 12.000000000000 C 6.080938671170 0.408953902094 0.393846200205 12.000000000000 C -4.958978351636 -1.137610804370 -0.637830760479 12.000000000000 C 4.958978694321 1.137612711731 0.637824877545 12.000000000000 C -5.946693998977 0.918391070336 0.133972474804 12.000000000000 C 5.946694080432 -0.918387055522 -0.133983926074 12.000000000000 C -2.483844016071 -1.239609012867 -0.583244405187 12.000000000000 C 2.483845250251 1.239618005588 0.583221918965 12.000000000000 C -0.022680534738 -1.309080807002 -0.516379051378 12.000000000000 C 0.022681287884 1.309085996670 0.516367678189 12.000000000000 C -2.436999234016 1.382627533879 0.451169885356 12.000000000000 C 2.436998907702 -1.382627528648 -0.451168632755 12.000000000000 C -3.674782659311 -0.567379889012 -0.364111006171 12.000000000000 C 3.674782945051 0.567381792860 0.364106049694 12.000000000000 C -1.234390820208 -0.642202007787 -0.300154557651 12.000000000000 C 1.234391473053 0.642206883502 0.300143884774 12.000000000000 C -1.212112027710 0.712474253665 0.234149790105 12.000000000000 C 1.212112490863 -0.712469029334 -0.234160968947 12.000000000000 C -3.652119329088 0.783156538813 0.168600814939 12.000000000000 C 3.652118446023 -0.783163573019 -0.168582642663 12.000000000000 N -4.811221598640 1.495110679818 0.404564397838 14.003074004430 N 4.811221405494 -1.495108660284 -0.404570175784 14.003074004430 H -7.069722384599 -0.806936241859 -0.588396254121 1.007825032230 H 7.069720558006 0.806917920287 0.588440645425 1.007825032230 H -5.015646238893 -2.145316785363 -1.036828493123 1.007825032230 H 5.015646818196 2.145318621089 1.036822368456 1.007825032230 H -6.845275664448 1.500747320013 0.328926968903 1.007825032230 H 6.845273607012 -1.500763645822 -0.328887214141 1.007825032230 H -2.504770481873 -2.249478913898 -0.981716330534 1.007825032230 H 2.504771674639 2.249484617385 0.981701590795 1.007825032230 H -0.039154119875 -2.318584382596 -0.914543590476 1.007825032230 H 0.039154935771 2.318589269078 0.914532611781 1.007825032230 H -2.447480884209 2.391152986479 0.847912746177 1.007825032230 H 2.447480128769 -2.391155146142 -0.847906093558 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34418 B = 118.63082 C = 108.93164 [MHz] Nuclear repulsion = 1505.382910542584796 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021187211E-05. Reciprocal condition number of the overlap matrix is 7.9714346214E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07072026547985 -8.79071e+02 1.88645e-05 @DF-RKS iter 1: -879.07114281284089 -4.22547e-04 2.31891e-06 DIIS @DF-RKS iter 2: -879.07114264977270 1.63068e-07 2.76438e-06 DIIS @DF-RKS iter 3: -879.07114339918303 -7.49410e-07 8.91261e-07 DIIS @DF-RKS iter 4: -879.07114347858737 -7.94043e-08 2.74699e-07 DIIS @DF-RKS iter 5: -879.07114348652431 -7.93693e-09 6.95076e-08 DIIS @DF-RKS iter 6: -879.07114348697144 -4.47130e-10 4.96458e-08 DIIS @DF-RKS iter 7: -879.07114348726088 -2.89447e-10 1.27414e-08 DIIS @DF-RKS iter 8: -879.07114348727919 -1.83036e-11 5.30729e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196303 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711900 34A -0.690754 35A -0.647666 36A -0.646641 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271631 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380530 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412283 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481908 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540123 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605205 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791263 187A 0.792412 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894510 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044038 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483523 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529756 258A 1.536294 259A 1.538575 260A 1.554749 261A 1.557421 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687689 273A 1.710494 274A 1.716131 275A 1.718711 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923217 302A 1.950790 303A 1.962820 304A 1.975017 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116251 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177416 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257208 329A 2.274468 330A 2.279336 331A 2.332709 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462474 341A 2.467424 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560193 348A 2.566665 349A 2.567686 350A 2.582162 351A 2.588612 352A 2.593527 353A 2.599501 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686591 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730890 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789099 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857988 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943855 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153459 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229753 402A 3.283960 403A 3.291019 404A 3.326872 405A 3.340236 406A 3.347037 407A 3.357878 408A 3.386423 409A 3.387736 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548755 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657204 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210453 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605193 449A 23.725235 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897291 455A 23.957102 456A 23.963443 457A 23.970158 458A 23.977349 459A 24.082905 460A 24.094957 461A 24.101480 462A 24.115285 463A 24.131109 464A 24.136701 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348727919 => Energetics <= Nuclear Repulsion Energy = 1505.3829105425847956 One-Electron Energy = -4176.8773561023317598 Two-Electron Energy = 1895.2548169649985539 DFT Exchange-Correlation Energy = -102.8315148925306914 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434872790733 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000197 0.0000190 -0.0000007 Dipole Y : -0.0002514 0.0002342 -0.0000172 Dipole Z : 0.0005899 -0.0005680 0.0000219 Magnitude : 0.0000279 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:21:47 2023 Module time: user time = 136.04 seconds = 2.27 minutes system time = 2.95 seconds = 0.05 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 1110.32 seconds = 18.51 minutes system time = 27.92 seconds = 0.47 minutes total time = 298 seconds = 4.97 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:21:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939030347 -0.408956619760 -0.393840800909 12.000000000000 C 6.080938671170 0.408953902094 0.393846200205 12.000000000000 C -4.958978351636 -1.137610804370 -0.637830760479 12.000000000000 C 4.958978694321 1.137612711731 0.637824877545 12.000000000000 C -5.946693998977 0.918391070336 0.133972474804 12.000000000000 C 5.946694080432 -0.918387055522 -0.133983926074 12.000000000000 C -2.483844016071 -1.239609012867 -0.583244405187 12.000000000000 C 2.483845250251 1.239618005588 0.583221918965 12.000000000000 C -0.022680534738 -1.309080807002 -0.516379051378 12.000000000000 C 0.022681287884 1.309085996670 0.516367678189 12.000000000000 C -2.436999234016 1.382627533879 0.451169885356 12.000000000000 C 2.436998907702 -1.382627528648 -0.451168632755 12.000000000000 C -3.674782659311 -0.567379889012 -0.364111006171 12.000000000000 C 3.674782945051 0.567381792860 0.364106049694 12.000000000000 C -1.234390820208 -0.642202007787 -0.300154557651 12.000000000000 C 1.234391473053 0.642206883502 0.300143884774 12.000000000000 C -1.212112027710 0.712474253665 0.234149790105 12.000000000000 C 1.212112490863 -0.712469029334 -0.234160968947 12.000000000000 C -3.652119329088 0.783156538813 0.168600814939 12.000000000000 C 3.652118446023 -0.783163573019 -0.168582642663 12.000000000000 N -4.811221598640 1.495110679818 0.404564397838 14.003074004430 N 4.811221405494 -1.495108660284 -0.404570175784 14.003074004430 H -7.069722384599 -0.806936241859 -0.588396254121 1.007825032230 H 7.069720558006 0.806917920287 0.588440645425 1.007825032230 H -5.015646238893 -2.145316785363 -1.036828493123 1.007825032230 H 5.015646818196 2.145318621089 1.036822368456 1.007825032230 H -6.845275664448 1.500747320013 0.328926968903 1.007825032230 H 6.845273607012 -1.500763645822 -0.328887214141 1.007825032230 H -2.504770481873 -2.249478913898 -0.981716330534 1.007825032230 H 2.504771674639 2.249484617385 0.981701590795 1.007825032230 H -0.039154119875 -2.318584382596 -0.914543590476 1.007825032230 H 0.039154935771 2.318589269078 0.914532611781 1.007825032230 H -2.447480884209 2.391152986479 0.847912746177 1.007825032230 H 2.447480128769 -2.391155146142 -0.847906093558 1.007825032230 Nuclear repulsion = 1505.382910542584796 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013682606 0.000144518754 0.000057945704 2 0.000013568152 -0.000144490995 -0.000057927638 3 0.000061267419 0.000069037389 0.000028768973 4 -0.000061248545 -0.000068820748 -0.000029343205 5 -0.000155982017 -0.000109234448 -0.000055370301 6 0.000156240429 0.000111791026 0.000048995617 7 0.000002420454 0.000235132664 0.000091310293 8 -0.000002226568 -0.000234077078 -0.000094203176 9 -0.000021530637 0.000209460518 0.000080777832 10 0.000021920012 -0.000209521948 -0.000080576033 11 0.000113863805 -0.000224953550 -0.000084963230 12 -0.000113959801 0.000225662991 0.000083343768 13 0.000075682821 -0.000413678590 -0.000160204051 14 -0.000075729777 0.000413776412 0.000160279259 15 -0.000001619149 -0.000395907327 -0.000154387258 16 0.000001624347 0.000395437550 0.000156119995 17 -0.000070584232 0.000396520280 0.000150604042 18 0.000070548350 -0.000395702516 -0.000152063413 19 -0.000206255180 0.000412038065 0.000159990572 20 0.000205934931 -0.000414841746 -0.000152521591 21 0.000271187020 -0.000084285475 -0.000023479288 22 -0.000271078329 0.000085153431 0.000021224853 23 0.000019328328 -0.000025904181 -0.000008636029 24 -0.000019436683 0.000025307946 0.000010069431 25 -0.000012121376 -0.000031338907 -0.000013242632 26 0.000012121980 0.000031286477 0.000012931353 27 0.000005647124 -0.000007930630 -0.000000406000 28 -0.000005828121 0.000006630990 0.000003753080 29 -0.000014125067 -0.000044811497 -0.000017555440 30 0.000014076995 0.000044162194 0.000018419815 31 0.000002424177 -0.000031831922 -0.000012540510 32 -0.000002439968 0.000031624507 0.000012477295 33 -0.000026208353 0.000045574873 0.000016967242 34 0.000026200453 -0.000045782270 -0.000016565299 *** tstop() called on red465.cluster.local at Wed Feb 15 19:22:06 2023 Module time: user time = 67.24 seconds = 1.12 minutes system time = 1.69 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 1177.57 seconds = 19.63 minutes system time = 29.61 seconds = 0.49 minutes total time = 317 seconds = 5.28 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49130935 -0.77281601 -0.74425125 6.000000 12.000000 11.49130867 0.77281087 0.74426145 6.000000 12.000000 -9.37111095 -2.14977286 -1.20532545 6.000000 12.000000 9.37111159 2.14977646 1.20531433 6.000000 12.000000 -11.23762301 1.73550760 0.25317129 6.000000 12.000000 11.23762316 -1.73550001 -0.25319293 6.000000 12.000000 -4.69378493 -2.34252154 -1.10217219 6.000000 12.000000 4.69378726 2.34253853 1.10212970 6.000000 12.000000 -0.04286000 -2.47380420 -0.97581498 6.000000 12.000000 0.04286142 2.47381401 0.97579349 6.000000 12.000000 -4.60526112 2.61278737 0.85258752 6.000000 12.000000 4.60526050 -2.61278736 -0.85258515 6.000000 12.000000 -6.94433280 -1.07219260 -0.68807008 6.000000 12.000000 6.94433334 1.07219620 0.68806071 6.000000 12.000000 -2.33266058 -1.21358591 -0.56720991 6.000000 12.000000 2.33266182 1.21359513 0.56718974 6.000000 12.000000 -2.29055977 1.34638121 0.44247898 6.000000 12.000000 2.29056064 -1.34637134 -0.44250010 6.000000 12.000000 -6.90150531 1.47995137 0.31860936 6.000000 12.000000 6.90150364 -1.47996466 -0.31857502 7.000000 14.003074 -9.09189115 2.82534971 0.76451591 7.000000 14.003074 9.09189079 -2.82534590 -0.76452683 1.000000 1.007825 -13.35983909 -1.52488850 -1.11190777 1.000000 1.007825 13.35983564 1.52485388 1.11199166 1.000000 1.007825 -9.47819773 -4.05406118 -1.95932189 1.000000 1.007825 9.47819883 4.05406465 1.95931032 1.000000 1.007825 -12.93569626 2.83600142 0.62158189 1.000000 1.007825 12.93569237 -2.83603227 -0.62150676 1.000000 1.007825 -4.73333022 -4.25089907 -1.85517500 1.000000 1.007825 4.73333247 4.25090985 1.85514714 1.000000 1.007825 -0.07399056 -4.38148948 -1.72823692 1.000000 1.007825 0.07399211 4.38149872 1.72821617 1.000000 1.007825 -4.62506857 4.51862427 1.60232287 1.000000 1.007825 4.62506714 -4.51862835 -1.60231030 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083481 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711253 1.434734 R(2,24) = 2.047483 1.083481 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050924 1.085302 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671252 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051945 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645823 1.400109 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670171 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048099 1.083807 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497840 B(1,3,25) = 2.118112 121.358854 B(1,5,21) = 2.174707 124.601530 B(1,5,27) = 2.075627 118.924667 B(2,4,14) = 2.085631 119.497840 B(2,4,26) = 2.118112 121.358853 B(2,6,22) = 2.174707 124.601528 B(2,6,28) = 2.075627 118.924671 B(3,1,5) = 2.076618 118.981472 B(3,1,23) = 2.122221 121.594323 B(3,13,7) = 2.150521 123.215804 B(3,13,19) = 2.042792 117.043333 B(4,2,6) = 2.076618 118.981475 B(4,2,24) = 2.122221 121.594322 B(4,14,8) = 2.150521 123.215805 B(4,14,20) = 2.042792 117.043332 B(5,1,23) = 2.084346 119.424205 B(5,21,19) = 2.058104 117.920690 B(6,2,24) = 2.084346 119.424202 B(6,22,20) = 2.058104 117.920683 B(7,13,19) = 2.089872 119.740863 B(7,15,9) = 2.132723 122.195998 B(7,15,17) = 2.071559 118.691607 B(8,14,20) = 2.089872 119.740863 B(8,16,10) = 2.132723 122.196016 B(8,16,18) = 2.071559 118.691595 B(9,15,17) = 2.078903 119.112394 B(9,18,12) = 2.131120 122.104206 B(9,18,16) = 2.075779 118.933384 B(10,16,18) = 2.078903 119.112388 B(10,17,11) = 2.131121 122.104232 B(10,17,15) = 2.075779 118.933366 B(11,17,15) = 2.076286 118.962401 B(11,19,13) = 2.084559 119.436447 B(11,19,21) = 2.070107 118.608418 B(12,18,16) = 2.076286 118.962410 B(12,20,14) = 2.084559 119.436444 B(12,20,22) = 2.070107 118.608415 B(13,3,25) = 2.079443 119.143307 B(13,7,15) = 2.121441 121.549639 B(13,7,29) = 2.086206 119.530825 B(13,19,21) = 2.128519 121.955135 B(14,4,26) = 2.079443 119.143307 B(14,8,16) = 2.121442 121.549647 B(14,8,30) = 2.086206 119.530823 B(14,20,22) = 2.128519 121.955141 B(15,7,29) = 2.075537 118.919536 B(15,9,18) = 2.128503 121.954230 B(15,9,31) = 2.079022 119.119173 B(16,8,30) = 2.075537 118.919529 B(16,10,17) = 2.128503 121.954237 B(16,10,32) = 2.079022 119.119172 B(17,10,32) = 2.075661 118.926591 B(17,11,19) = 2.122653 121.619042 B(17,11,33) = 2.101270 120.393922 B(18,9,31) = 2.075661 118.926596 B(18,12,20) = 2.122653 121.619040 B(18,12,34) = 2.101270 120.393927 B(19,11,33) = 2.059262 117.987036 B(20,12,34) = 2.059262 117.987033 B(21,5,27) = 2.032851 116.473803 B(22,6,28) = 2.032851 116.473801 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000014 0.000813 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000014 -0.000812 D(3,1,5,21) = -0.000036 -0.002070 D(3,1,5,27) = 3.141617 180.001376 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000018 -0.001005 D(3,13,19,11) = 3.141609 180.000934 D(3,13,19,21) = -0.000026 -0.001491 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141616 180.001351 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000015 -0.000833 D(5,1,3,13) = 0.000025 0.001418 D(5,1,3,25) = 3.141613 180.001151 D(5,21,19,11) = 3.141568 179.998575 D(5,21,19,13) = 0.000017 0.000981 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000019 0.001099 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000017 0.000953 D(7,13,19,21) = 3.141567 179.998527 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000017 0.000991 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141610 180.000981 D(10,17,11,33) = 0.000018 0.001057 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141615 180.001302 D(13,7,15,17) = -0.000015 -0.000858 D(13,19,11,17) = -0.000014 -0.000811 D(13,19,11,33) = 3.141577 179.999114 D(14,4,2,24) = 3.141616 180.001321 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141619 180.001533 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141575 179.998975 D(19,21,5,27) = 3.141548 179.997443 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141560 179.998119 D(21,5,1,23) = 3.141559 179.998043 D(21,19,11,33) = 0.000025 0.001459 D(22,6,2,24) = 3.141575 179.998993 D(22,20,12,34) = 0.000016 0.000918 D(23,1,3,25) = 0.000018 0.001035 D(23,1,5,27) = 0.000026 0.001489 D(24,2,4,26) = 0.000017 0.000956 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00068 0.00012 1.40002 R(9,18) 1.40011 0.00044 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00160 0.00035 1.38095 B(1,3,13) 119.49784 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37898 B(1,5,21) 124.60153 0.00000 0.01329 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49784 -0.00000 -0.00962 119.48822 B(2,4,26) 121.35885 0.00000 0.02012 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61482 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01102 118.97045 B(3,1,23) 121.59432 0.00000 0.02919 121.62351 B(3,13,7) 123.21580 -0.00001 -0.02819 123.18762 B(3,13,19) 117.04333 0.00001 0.02540 117.06873 B(4,2,6) 118.98148 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59432 0.00000 0.02919 121.62351 B(4,14,8) 123.21580 -0.00001 -0.02820 123.18761 B(4,14,20) 117.04333 0.00001 0.02541 117.06874 B(5,1,23) 119.42421 -0.00000 -0.01816 119.40604 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91220 B(6,2,24) 119.42420 -0.00000 -0.01816 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00847 117.91221 B(7,13,19) 119.74086 0.00000 0.00279 119.74365 B(7,15,9) 122.19600 -0.00000 -0.02143 122.17457 B(7,15,17) 118.69161 0.00000 0.01077 118.70238 B(8,14,20) 119.74086 0.00000 0.00279 119.74365 B(8,16,10) 122.19602 -0.00000 -0.02148 122.17454 B(8,16,18) 118.69160 0.00000 0.01080 118.70239 B(9,15,17) 119.11239 0.00000 0.01066 119.12306 B(9,18,12) 122.10421 -0.00000 -0.01603 122.08817 B(9,18,16) 118.93338 0.00000 0.01031 118.94369 B(10,16,18) 119.11239 0.00000 0.01068 119.12307 B(10,17,11) 122.10423 -0.00000 -0.01610 122.08813 B(10,17,15) 118.93337 0.00000 0.01035 118.94372 B(11,17,15) 118.96240 0.00000 0.00575 118.96815 B(11,19,13) 119.43645 0.00000 0.02163 119.45808 B(11,19,21) 118.60842 -0.00000 -0.01207 118.59635 B(12,18,16) 118.96241 0.00000 0.00572 118.96813 B(12,20,14) 119.43644 0.00000 0.02164 119.45808 B(12,20,22) 118.60842 -0.00000 -0.01206 118.59635 B(13,3,25) 119.14331 -0.00000 -0.01051 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01806 121.53158 B(13,7,29) 119.53083 0.00000 0.02194 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00956 121.94557 B(14,4,26) 119.14331 -0.00000 -0.01051 119.13280 B(14,8,16) 121.54965 -0.00000 -0.01808 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95514 -0.00000 -0.00958 121.94556 B(15,7,29) 118.91954 0.00000 -0.00388 118.91566 B(15,9,18) 121.95423 -0.00000 -0.02099 121.93324 B(15,9,31) 119.11917 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01006 119.12923 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61904 -0.00000 -0.02288 121.59616 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92660 0.00000 0.01094 118.93753 B(18,12,20) 121.61904 -0.00000 -0.02287 121.59617 B(18,12,34) 120.39393 0.00000 -0.00333 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01323 B(20,12,34) 117.98703 0.00000 0.02620 118.01323 B(21,5,27) 116.47380 -0.00000 0.00228 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 0.00000 0.00000 D(1,5,21,19) 0.00081 -0.00000 -0.00189 -0.00108 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00081 0.00000 0.00174 0.00093 D(3,1,5,21) -0.00207 0.00000 0.00487 0.00280 D(3,1,5,27) 180.00138 -0.00000 -0.00454 179.99684 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00101 0.00000 0.00188 0.00088 D(3,13,19,11) 180.00093 -0.00000 -0.00217 179.99876 D(3,13,19,21) -0.00149 0.00000 0.00319 0.00170 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00135 -0.00000 -0.00342 179.99793 D(4,14,8,16) 180.00000 -0.00000 -0.00112 179.99888 D(4,14,8,30) -0.00000 0.00000 0.00122 0.00122 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00083 0.00000 0.00206 0.00123 D(5,1,3,13) 0.00142 -0.00000 -0.00352 -0.00210 D(5,1,3,25) 180.00115 -0.00000 -0.00115 180.00000 D(5,21,19,11) 179.99858 0.00000 0.00315 180.00173 D(5,21,19,13) 0.00098 -0.00000 -0.00216 -0.00118 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00110 -0.00000 -0.00263 -0.00153 D(7,13,3,25) 0.00000 -0.00000 -0.00094 -0.00094 D(7,13,19,11) 0.00095 -0.00000 -0.00261 -0.00165 D(7,13,19,21) 179.99853 0.00000 0.00275 180.00128 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00099 -0.00000 -0.00241 -0.00142 D(8,14,4,26) 0.00000 -0.00000 -0.00116 -0.00116 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00120 180.00120 D(8,16,10,17) 180.00000 0.00000 0.00120 180.00120 D(8,16,10,32) -0.00000 0.00000 0.00088 0.00088 D(8,16,18,9) 180.00000 -0.00000 -0.00130 179.99870 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00113 0.00113 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00093 0.00093 D(9,18,16,10) 0.00000 -0.00000 -0.00092 -0.00092 D(10,16,8,14) 180.00000 0.00000 0.00122 180.00122 D(10,16,8,30) 0.00000 -0.00000 -0.00110 -0.00110 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00098 -0.00000 -0.00212 179.99886 D(10,17,11,33) 0.00106 -0.00000 -0.00213 -0.00107 D(11,17,10,16) 180.00000 0.00000 0.00087 180.00087 D(11,17,10,32) -0.00000 0.00000 0.00118 0.00118 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00130 -0.00000 -0.00331 179.99799 D(13,7,15,17) -0.00086 0.00000 0.00086 0.00000 D(13,19,11,17) -0.00081 0.00000 0.00170 0.00089 D(13,19,11,33) 179.99911 0.00000 0.00171 180.00082 D(14,4,2,24) 180.00132 -0.00000 -0.00279 179.99853 D(14,8,16,18) -0.00000 0.00000 0.00161 0.00161 D(14,20,12,18) -0.00000 0.00000 0.00140 0.00140 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00086 0.00086 D(15,9,18,16) -0.00000 0.00000 0.00120 0.00120 D(15,17,10,16) 0.00000 -0.00000 -0.00091 -0.00091 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00109 -0.00109 D(16,18,9,31) 180.00000 0.00000 0.00083 180.00083 D(16,18,12,20) 0.00000 -0.00000 -0.00086 -0.00086 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00153 -0.00000 -0.00348 179.99806 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00131 -0.00131 D(17,15,9,31) 180.00000 -0.00000 -0.00094 179.99906 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00138 179.99862 D(19,13,7,29) 179.99897 0.00000 0.00235 180.00132 D(19,21,5,27) 179.99744 0.00000 0.00731 180.00475 D(20,14,4,26) 180.00000 -0.00000 -0.00119 179.99881 D(20,14,8,30) 180.00000 0.00000 0.00125 180.00125 D(20,22,6,28) 179.99812 0.00000 0.00480 180.00292 D(21,5,1,23) 179.99804 0.00000 0.00466 180.00271 D(21,19,11,33) 0.00146 -0.00000 -0.00347 -0.00201 D(22,6,2,24) 179.99899 0.00000 0.00214 180.00114 D(22,20,12,34) 0.00092 -0.00000 -0.00217 -0.00125 D(23,1,3,25) 0.00104 -0.00000 -0.00104 -0.00000 D(23,1,5,27) 0.00149 -0.00000 -0.00474 -0.00326 D(24,2,4,26) 0.00096 -0.00000 -0.00096 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00090 -0.00090 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809186092 -0.4092118505 -0.3939522826 C 6.0809191357 0.4092175308 0.3939402058 C -4.9589530449 -1.1376791709 -0.6378432732 C 4.9589520646 1.1376728627 0.6378605469 C -5.9465595319 0.9183721870 0.1340014970 C 5.9465599278 -0.9183726164 -0.1339982747 C -2.4839118604 -1.2395436353 -0.5832039642 C 2.4839098668 1.2395278298 0.5832431697 C -0.0227610969 -1.3091500347 -0.5163803621 C 0.0227596935 1.3091385787 0.5164070179 C -2.4369958488 1.3828231139 0.4512357803 C 2.4369962509 -1.3828245545 -0.4512338209 C -3.6748248177 -0.5670318574 -0.3639758578 C 3.6748240930 0.5670260291 0.3639903112 C -1.2343969813 -0.6419261464 -0.3000321313 C 1.2343958375 0.6419165347 0.3000538004 C -1.2120275589 0.7123577766 0.2341353370 C 1.2120266113 -0.7123683425 -0.2341115748 C -3.6519558175 0.7831019910 0.1685402452 C 3.6519571161 -0.7830920626 -0.1685659415 N -4.8113653014 1.4951972249 0.4045890804 N 4.8113661751 -1.4951951420 -0.4045933221 H -7.0698805201 -0.8068287222 -0.5884197496 H 7.0698828716 0.8068549020 0.5883566792 H -5.0150966844 -2.1453614239 -1.0368110831 H 5.0150956568 2.1453592216 1.0368184090 H -6.8452653562 1.5005890504 0.3287949421 H 6.8452700400 -1.5005479775 -0.3288961771 H -2.5046318032 -2.2493417946 -0.9816476073 H 2.5046297755 2.2493299738 0.9816775677 H -0.0393183499 -2.3186009456 -0.9145149018 H 0.0393166969 2.3185876544 0.9145469522 H -2.4472326039 2.3912646822 0.8479507972 H 2.4472339737 -2.3912608666 -0.8479620151 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939030347 -0.408956619760 -0.393840800909 C 6.080938671170 0.408953902094 0.393846200205 C -4.958978351636 -1.137610804370 -0.637830760479 C 4.958978694321 1.137612711731 0.637824877545 C -5.946693998977 0.918391070336 0.133972474804 C 5.946694080432 -0.918387055522 -0.133983926074 C -2.483844016071 -1.239609012867 -0.583244405187 C 2.483845250251 1.239618005588 0.583221918965 C -0.022680534738 -1.309080807002 -0.516379051378 C 0.022681287884 1.309085996670 0.516367678189 C -2.436999234016 1.382627533879 0.451169885356 C 2.436998907702 -1.382627528648 -0.451168632755 C -3.674782659311 -0.567379889012 -0.364111006171 C 3.674782945051 0.567381792860 0.364106049694 C -1.234390820208 -0.642202007787 -0.300154557651 C 1.234391473053 0.642206883502 0.300143884774 C -1.212112027710 0.712474253665 0.234149790105 C 1.212112490863 -0.712469029334 -0.234160968947 C -3.652119329088 0.783156538813 0.168600814939 C 3.652118446023 -0.783163573019 -0.168582642663 N -4.811221598640 1.495110679818 0.404564397838 N 4.811221405494 -1.495108660284 -0.404570175784 H -7.069722384599 -0.806936241859 -0.588396254121 H 7.069720558006 0.806917920287 0.588440645425 H -5.015646238893 -2.145316785363 -1.036828493123 H 5.015646818196 2.145318621089 1.036822368456 H -6.845275664448 1.500747320013 0.328926968903 H 6.845273607012 -1.500763645822 -0.328887214141 H -2.504770481873 -2.249478913898 -0.981716330534 H 2.504771674639 2.249484617385 0.981701590795 H -0.039154119875 -2.318584382596 -0.914543590476 H 0.039154935771 2.318589269078 0.914532611781 H -2.447480884209 2.391152986479 0.847912746177 H 2.447480128769 -2.391155146142 -0.847906093558 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:22:09 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405137 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183377 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924666 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475613 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343425 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458172 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961547 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238102 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546372 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612406 -4.90660e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341806 -1.07294e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705513 -3.63707e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952543 -2.47030e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958898 -6.35509e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960796 -1.89857e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960796 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267844643 Two-Electron Energy = 1901.0678369337254026 DFT Exchange-Correlation Energy = -102.8686922831108461 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196079643 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:23:02 2023 Module time: user time = 201.16 seconds = 3.35 minutes system time = 4.64 seconds = 0.08 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 1387.20 seconds = 23.12 minutes system time = 34.45 seconds = 0.57 minutes total time = 373 seconds = 6.22 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:23:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931779070 0.029149173399 0.010945018868 2 0.013931996650 -0.029149015555 -0.010945488564 3 0.038897049831 -0.008764293135 -0.001961942715 4 -0.038896975000 0.008764167763 0.001962270097 5 -0.059546912195 -0.014778193931 -0.008099512383 6 0.059547402155 0.014778168672 0.008099359204 7 0.010417181290 -0.006575714342 -0.002190702169 8 -0.010417182600 0.006575687355 0.002190535127 9 -0.000047427982 -0.006447648829 -0.002540873295 10 0.000047037740 0.006447653824 0.002540826498 11 0.010869157828 0.001240367361 0.000904282904 12 -0.010868602843 -0.001240280887 -0.000904525198 13 -0.023390876089 0.030943619893 0.011289635542 14 0.023390799393 -0.030943778097 -0.011289888257 15 -0.004067050342 0.032753307111 0.012742172877 16 0.004066970160 -0.032753623916 -0.012742274656 17 -0.003172697480 -0.030825681879 -0.012260220573 18 0.003172689396 0.030825488565 0.012260260866 19 0.007458424414 -0.018424636560 -0.006969370424 20 -0.007458617702 0.018424075273 0.006969744442 21 0.047727682801 -0.011637222755 -0.002755320005 22 -0.047728171820 0.011637316384 0.002755228876 23 0.001182911302 0.000993789399 0.000436700720 24 -0.001182940140 -0.000993860214 -0.000436588143 25 -0.002021271788 0.000623931375 0.000168298655 26 0.002021309447 -0.000623701802 -0.000168234959 27 -0.002352345568 -0.006380269772 -0.002602423254 28 0.002352227612 0.006380330803 0.002602638100 29 -0.000504752693 -0.000201011870 -0.000098476914 30 0.000504759060 0.000201426506 0.000098635089 31 -0.000247974768 -0.000755215870 -0.000306869964 32 0.000247976683 0.000755411527 0.000306970269 33 0.001996949173 0.001066114329 0.000496291232 34 -0.001996946762 -0.001065880086 -0.000496157935 *** tstop() called on red465.cluster.local at Wed Feb 15 19:23:21 2023 Module time: user time = 66.90 seconds = 1.11 minutes system time = 1.64 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 1454.11 seconds = 24.24 minutes system time = 36.09 seconds = 0.60 minutes total time = 392 seconds = 6.53 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17067 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97755 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12617 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62210 119.44027 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08966 121.48044 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719358607 -0.4024800403 -0.3909503578 C 6.0719356239 0.4024790068 0.3909519243 C -4.9416715600 -1.1359136583 -0.6364972083 C 4.9416713979 1.1359127332 0.6364986870 C -5.9451897335 0.9113970618 0.1312919009 C 5.9451896431 -0.9113974409 -0.1312917940 C -2.4779873703 -1.2440162517 -0.5847467444 C 2.4779876691 1.2440159344 0.5847478562 C -0.0217377333 -1.3133295056 -0.5180067118 C 0.0217381245 1.3133303432 0.5180064854 C -2.4325604585 1.3892815703 0.4539540841 C 2.4325602099 -1.3892808434 -0.4539549889 C -3.6761520628 -0.5606749367 -0.3615258984 C 3.6761520348 0.5606746159 0.3615264252 C -1.2354485352 -0.6393055687 -0.2990495692 C 1.2354488040 0.6393064119 0.2990496726 C -1.2145714715 0.7096626975 0.2329578760 C 1.2145715560 -0.7096615711 -0.2329581650 C -3.6544844796 0.7854208443 0.1693791850 C 3.6544844599 -0.7854202118 -0.1693808412 N -4.7977197947 1.4923052881 0.4039751416 N 4.7977196282 -1.4923050296 -0.4039768544 H -7.0509543572 -0.8224170596 -0.5937979753 H 7.0509541251 0.8224160106 0.5937994465 H -5.0153068297 -2.1413934812 -1.0352617814 H 5.0153067790 2.1413917788 1.0352647845 H -6.8299315527 1.5053409520 0.3313063817 H 6.8299314687 -1.5053398841 -0.3313102407 H -2.5022745011 -2.2524577732 -0.9827889231 H 2.5022752090 2.2524567792 0.9827905611 H -0.0384335900 -2.3213739119 -0.9156022854 H 0.0384339672 2.3213743084 0.9156019508 H -2.4358490811 2.3967028921 0.8505388255 H 2.4358482717 -2.3967020607 -0.8505408492 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935860693 -0.402480040276 -0.390950357813 C 6.071935623878 0.402479006816 0.390951924348 C -4.941671560042 -1.135913658260 -0.636497208262 C 4.941671397898 1.135912733221 0.636498687043 C -5.945189733549 0.911397061839 0.131291900918 C 5.945189643128 -0.911397440880 -0.131291793979 C -2.477987370329 -1.244016251653 -0.584746744427 C 2.477987669058 1.244015934363 0.584747856237 C -0.021737733307 -1.313329505625 -0.518006711779 C 0.021738124487 1.313330343156 0.518006485368 C -2.432560458513 1.389281570321 0.453954084074 C 2.432560209905 -1.389280843355 -0.453954988904 C -3.676152062814 -0.560674936706 -0.361525898368 C 3.676152034831 0.560674615937 0.361526425200 C -1.235448535229 -0.639305568689 -0.299049569162 C 1.235448804003 0.639306411884 0.299049672560 C -1.214571471464 0.709662697516 0.232957875977 C 1.214571556028 -0.709661571078 -0.232958165035 C -3.654484479585 0.785420844329 0.169379184954 C 3.654484459928 -0.785420211792 -0.169380841236 N -4.797719794659 1.492305288100 0.403975141552 N 4.797719628236 -1.492305029591 -0.403976854393 H -7.050954357230 -0.822417059612 -0.593797975302 H 7.050954125109 0.822416010580 0.593799446496 H -5.015306829696 -2.141393481172 -1.035261781376 H 5.015306778990 2.141391778842 1.035264784538 H -6.829931552708 1.505340951994 0.331306381732 H 6.829931468671 -1.505339884070 -0.331310240700 H -2.502274501140 -2.252457773163 -0.982788923107 H 2.502275209042 2.252456779184 0.982790561143 H -0.038433590011 -2.321373911946 -0.915602285429 H 0.038433967163 2.321374308428 0.915601950769 H -2.435849081119 2.396702892084 0.850538825523 H 2.435848271730 -2.396702060726 -0.850540849162 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:23:22 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935860693 -0.402480040276 -0.390950357813 12.000000000000 C 6.071935623878 0.402479006816 0.390951924348 12.000000000000 C -4.941671560042 -1.135913658260 -0.636497208262 12.000000000000 C 4.941671397898 1.135912733221 0.636498687043 12.000000000000 C -5.945189733549 0.911397061839 0.131291900918 12.000000000000 C 5.945189643128 -0.911397440880 -0.131291793979 12.000000000000 C -2.477987370329 -1.244016251653 -0.584746744427 12.000000000000 C 2.477987669058 1.244015934363 0.584747856237 12.000000000000 C -0.021737733307 -1.313329505625 -0.518006711779 12.000000000000 C 0.021738124487 1.313330343156 0.518006485368 12.000000000000 C -2.432560458513 1.389281570321 0.453954084074 12.000000000000 C 2.432560209905 -1.389280843355 -0.453954988904 12.000000000000 C -3.676152062814 -0.560674936706 -0.361525898368 12.000000000000 C 3.676152034831 0.560674615937 0.361526425200 12.000000000000 C -1.235448535229 -0.639305568689 -0.299049569162 12.000000000000 C 1.235448804003 0.639306411884 0.299049672560 12.000000000000 C -1.214571471464 0.709662697516 0.232957875977 12.000000000000 C 1.214571556028 -0.709661571078 -0.232958165035 12.000000000000 C -3.654484479585 0.785420844329 0.169379184954 12.000000000000 C 3.654484459928 -0.785420211792 -0.169380841236 12.000000000000 N -4.797719794659 1.492305288100 0.403975141552 14.003074004430 N 4.797719628236 -1.492305029591 -0.403976854393 14.003074004430 H -7.050954357230 -0.822417059612 -0.593797975302 1.007825032230 H 7.050954125109 0.822416010580 0.593799446496 1.007825032230 H -5.015306829696 -2.141393481172 -1.035261781376 1.007825032230 H 5.015306778990 2.141391778842 1.035264784538 1.007825032230 H -6.829931552708 1.505340951994 0.331306381732 1.007825032230 H 6.829931468671 -1.505339884070 -0.331310240700 1.007825032230 H -2.502274501140 -2.252457773163 -0.982788923107 1.007825032230 H 2.502275209042 2.252456779184 0.982790561143 1.007825032230 H -0.038433590011 -2.321373911946 -0.915602285429 1.007825032230 H 0.038433967163 2.321374308428 0.915601950769 1.007825032230 H -2.435849081119 2.396702892084 0.850538825523 1.007825032230 H 2.435848271730 -2.396702060726 -0.850540849162 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26952 B = 118.97217 C = 109.21888 [MHz] Nuclear repulsion = 1506.666256618334273 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778048782E-05. Reciprocal condition number of the overlap matrix is 8.2336418129E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829279094247 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134564908 -1.73386e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276591584 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025171253 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928611984347 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592021294 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931745979784 -1.53958e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793140518 -4.71607e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931797994480 -4.85396e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798453809 -4.59329e-09 7.74464e-08 DIIS @DF-RKS iter 10: -879.06931798520873 -6.70639e-10 1.81147e-08 DIIS @DF-RKS iter 11: -879.06931798524067 -3.19460e-11 8.35626e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896147 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798524067 => Energetics <= Nuclear Repulsion Energy = 1506.6662566183342733 One-Electron Energy = -4179.4616902134821430 Two-Electron Energy = 1896.5642967078244965 DFT Exchange-Correlation Energy = -102.8381810979172144 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179852407866 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000003 0.0000005 0.0000002 Dipole Y : 0.0000043 0.0000142 0.0000185 Dipole Z : 0.0000099 -0.0000022 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:24:06 2023 Module time: user time = 166.75 seconds = 2.78 minutes system time = 3.24 seconds = 0.05 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 1626.28 seconds = 27.10 minutes system time = 39.44 seconds = 0.66 minutes total time = 437 seconds = 7.28 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:24:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935860693 -0.402480040276 -0.390950357813 12.000000000000 C 6.071935623878 0.402479006816 0.390951924348 12.000000000000 C -4.941671560042 -1.135913658260 -0.636497208262 12.000000000000 C 4.941671397898 1.135912733221 0.636498687043 12.000000000000 C -5.945189733549 0.911397061839 0.131291900918 12.000000000000 C 5.945189643128 -0.911397440880 -0.131291793979 12.000000000000 C -2.477987370329 -1.244016251653 -0.584746744427 12.000000000000 C 2.477987669058 1.244015934363 0.584747856237 12.000000000000 C -0.021737733307 -1.313329505625 -0.518006711779 12.000000000000 C 0.021738124487 1.313330343156 0.518006485368 12.000000000000 C -2.432560458513 1.389281570321 0.453954084074 12.000000000000 C 2.432560209905 -1.389280843355 -0.453954988904 12.000000000000 C -3.676152062814 -0.560674936706 -0.361525898368 12.000000000000 C 3.676152034831 0.560674615937 0.361526425200 12.000000000000 C -1.235448535229 -0.639305568689 -0.299049569162 12.000000000000 C 1.235448804003 0.639306411884 0.299049672560 12.000000000000 C -1.214571471464 0.709662697516 0.232957875977 12.000000000000 C 1.214571556028 -0.709661571078 -0.232958165035 12.000000000000 C -3.654484479585 0.785420844329 0.169379184954 12.000000000000 C 3.654484459928 -0.785420211792 -0.169380841236 12.000000000000 N -4.797719794659 1.492305288100 0.403975141552 14.003074004430 N 4.797719628236 -1.492305029591 -0.403976854393 14.003074004430 H -7.050954357230 -0.822417059612 -0.593797975302 1.007825032230 H 7.050954125109 0.822416010580 0.593799446496 1.007825032230 H -5.015306829696 -2.141393481172 -1.035261781376 1.007825032230 H 5.015306778990 2.141391778842 1.035264784538 1.007825032230 H -6.829931552708 1.505340951994 0.331306381732 1.007825032230 H 6.829931468671 -1.505339884070 -0.331310240700 1.007825032230 H -2.502274501140 -2.252457773163 -0.982788923107 1.007825032230 H 2.502275209042 2.252456779184 0.982790561143 1.007825032230 H -0.038433590011 -2.321373911946 -0.915602285429 1.007825032230 H 0.038433967163 2.321374308428 0.915601950769 1.007825032230 H -2.435849081119 2.396702892084 0.850538825523 1.007825032230 H 2.435848271730 -2.396702060726 -0.850540849162 1.007825032230 Nuclear repulsion = 1506.666256618334273 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154599798 0.011046095655 0.004267314772 2 0.002154548579 -0.011046155909 -0.004267295592 3 0.013043505898 -0.003799149212 -0.000996784107 4 -0.013043546414 0.003799202689 0.000996666192 5 -0.010166091833 -0.009697826143 -0.004207713381 6 0.010166118024 0.009697645943 0.004208076911 7 0.006407456868 -0.007516910267 -0.002714732895 8 -0.006407318145 0.007516922812 0.002714832011 9 0.000206137987 -0.006620143934 -0.002599040397 10 -0.000205913805 0.006620227689 0.002599059221 11 0.002647976875 0.005670860880 0.002334647961 12 -0.002648004882 -0.005670784730 -0.002334447163 13 -0.013478317547 0.007840197362 0.002571477168 14 0.013478308621 -0.007840280460 -0.002571409228 15 -0.003246468390 0.008134885492 0.003079120677 16 0.003246584868 -0.008135015184 -0.003079210352 17 -0.003099355044 -0.008133837346 -0.003321649769 18 0.003099193597 0.008133728649 0.003321612259 19 -0.010724001262 -0.001691901092 -0.001077164313 20 0.010723987943 0.001691756805 0.001076704198 21 0.015615045811 -0.000148339074 0.000539390999 22 -0.015615146125 0.000148494898 -0.000539287413 23 0.000405508570 -0.001874013600 -0.000722482198 24 -0.000405540132 0.001874023588 0.000722431407 25 -0.001732558601 0.000504675118 0.000132449128 26 0.001732560418 -0.000504687040 -0.000132409225 27 0.002719981153 -0.000120943248 0.000056354188 28 -0.002720027566 0.000121058948 -0.000056534999 29 -0.000110223752 0.000374043016 0.000143057641 30 0.000110214912 -0.000374047214 -0.000143085539 31 0.000008572172 0.000540545666 0.000213190412 32 -0.000008580175 -0.000540448123 -0.000213152070 33 0.000483771261 -0.000301048291 -0.000100048895 34 -0.000483779952 0.000301165611 0.000100062248 *** tstop() called on red465.cluster.local at Wed Feb 15 19:24:25 2023 Module time: user time = 66.93 seconds = 1.12 minutes system time = 1.56 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 1693.22 seconds = 28.22 minutes system time = 41.00 seconds = 0.68 minutes total time = 456 seconds = 7.60 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429583 -0.76057705 -0.73878910 6.000000 12.000000 11.47429538 0.76057509 0.73879207 6.000000 12.000000 -9.33840585 -2.14656572 -1.20280540 6.000000 12.000000 9.33840554 2.14656397 1.20280820 6.000000 12.000000 -11.23478036 1.72229084 0.24810574 6.000000 12.000000 11.23478019 -1.72229155 -0.24810553 6.000000 12.000000 -4.68271747 -2.35085001 -1.10501120 6.000000 12.000000 4.68271804 2.35084941 1.10501330 6.000000 12.000000 -0.04107836 -2.48183308 -0.97889082 6.000000 12.000000 0.04107910 2.48183466 0.97889039 6.000000 12.000000 -4.59687305 2.62536168 0.85784889 6.000000 12.000000 4.59687258 -2.62536031 -0.85785060 6.000000 12.000000 -6.94692059 -1.05952208 -0.68318494 6.000000 12.000000 6.94692054 1.05952147 0.68318593 6.000000 12.000000 -2.33465937 -1.20811244 -0.56512178 6.000000 12.000000 2.33465988 1.20811403 0.56512198 6.000000 12.000000 -2.29520744 1.34106814 0.44022658 6.000000 12.000000 2.29520760 -1.34106601 -0.44022713 6.000000 12.000000 -6.90597480 1.48423029 0.32008027 6.000000 12.000000 6.90597476 -1.48422909 -0.32008340 7.000000 14.003074 -9.06637644 2.82004829 0.76340238 7.000000 14.003074 9.06637612 -2.82004780 -0.76340562 1.000000 1.007825 -13.32437266 -1.55414300 -1.12211555 1.000000 1.007825 13.32437222 1.55414102 1.12211833 1.000000 1.007825 -9.47755634 -4.04664721 -1.95636123 1.000000 1.007825 9.47755625 4.04664399 1.95636691 1.000000 1.007825 -12.90670009 2.84468212 0.62607833 1.000000 1.007825 12.90669993 -2.84468011 -0.62608562 1.000000 1.007825 -4.72861350 -4.25652830 -1.85720190 1.000000 1.007825 4.72861484 4.25652642 1.85720500 1.000000 1.007825 -0.07262896 -4.38676093 -1.73023756 1.000000 1.007825 0.07262967 4.38676168 1.73023693 1.000000 1.007825 -4.60308765 4.52911207 1.60728544 1.000000 1.007825 4.60308612 -4.52911050 -1.60728926 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640469 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084426 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.277000 B(1,5,27) = 2.096753 120.135119 B(2,4,14) = 2.076976 119.001938 B(2,4,26) = 2.101969 120.433973 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430495 B(3,13,19) = 2.051209 117.525597 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430486 B(4,14,20) = 2.051209 117.525594 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557250 B(7,15,17) = 2.077804 119.049376 B(8,14,20) = 2.095162 120.043920 B(8,16,10) = 2.121575 121.557279 B(8,16,18) = 2.077803 119.049357 B(9,15,17) = 2.083807 119.393375 B(9,18,12) = 2.118116 121.359118 B(9,18,16) = 2.079144 119.126197 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359161 B(10,17,15) = 2.079144 119.126174 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440288 B(11,19,21) = 2.066304 118.390489 B(12,18,16) = 2.085925 119.514684 B(12,20,14) = 2.084626 119.440274 B(12,20,22) = 2.066304 118.390490 B(13,3,25) = 2.104240 120.564085 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169223 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169236 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480436 B(15,9,31) = 2.082797 119.335463 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480453 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184086 B(17,11,19) = 2.113212 121.078114 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184101 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03389 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83930 123.26980 B(3,13,19) 117.52560 -0.00020 -0.62781 116.89779 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83932 123.26980 B(4,14,20) 117.52559 -0.00020 -0.62781 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88485 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88482 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83241 B(7,15,9) 121.55725 0.00017 0.63631 122.19356 B(7,15,17) 119.04938 -0.00010 -0.35590 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83241 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35588 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28042 119.11296 B(9,18,12) 121.35912 0.00019 0.68688 122.04600 B(9,18,16) 119.12620 -0.00004 -0.20493 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68685 122.04601 B(10,17,15) 119.12617 -0.00004 -0.20491 118.92127 B(11,17,15) 119.51466 -0.00015 -0.48194 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22862 119.21167 B(11,19,21) 118.39049 0.00013 0.30509 118.69558 B(12,18,16) 119.51468 -0.00015 -0.48196 119.03273 B(12,20,14) 119.44027 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30507 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07647 122.09275 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65825 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34502 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09277 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12307 B(15,9,18) 121.48044 0.00011 0.48532 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38508 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07811 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93793 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35836 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821488715 -0.4064235127 -0.3928964603 C 6.0821487634 0.4064253116 0.3928951230 C -4.9584720355 -1.1368071885 -0.6374925824 C 4.9584714031 1.1368076509 0.6374929403 C -5.9486238155 0.9157154523 0.1328550337 C 5.9486246511 -0.9157123630 -0.1328598310 C -2.4829333603 -1.2413251879 -0.5838766566 C 2.4829328349 1.2413249504 0.5838756941 C -0.0215062409 -1.3099092218 -0.5166505463 C 0.0215062169 1.3099080852 0.5166507020 C -2.4381203486 1.3823558251 0.4510152730 C 2.4381208036 -1.3823562709 -0.4510157605 C -3.6768696366 -0.5682667441 -0.3645422747 C 3.6768693344 0.5682669449 0.3645420756 C -1.2349937411 -0.6433224239 -0.3006132754 C 1.2349935385 0.6433218118 0.3006134084 C -1.2139488590 0.7120240715 0.2339123451 C 1.2139489867 -0.7120246317 -0.2339123709 C -3.6573463678 0.7834319079 0.1684915981 C 3.6573467297 -0.7834325493 -0.1684894676 N -4.8125210598 1.4933131173 0.4038057106 N 4.8125220268 -1.4933119527 -0.4038078352 H -7.0681361077 -0.8107424807 -0.5898578046 H 7.0681356420 0.8107429532 0.5898612039 H -5.0234437893 -2.1435865937 -1.0364385964 H 5.0234426742 2.1435866936 1.0364394634 H -6.8416024546 1.5052450481 0.3308249289 H 6.8416032280 -1.5052453735 -0.3308202080 H -2.5067345178 -2.2503944843 -0.9821481245 H 2.5067337746 2.2503938050 0.9821471015 H -0.0374870307 -2.3188286661 -0.9145635359 H 0.0374869643 2.3188269955 0.9145632872 H -2.4488515915 2.3902392230 0.8474974399 H 2.4488522563 -2.3902402027 -0.8474979984 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148871487 -0.406423512708 -0.392896460344 C 6.082148763368 0.406425311603 0.392895123028 C -4.958472035469 -1.136807188511 -0.637492582363 C 4.958471403093 1.136807650893 0.637492940311 C -5.948623815503 0.915715452322 0.132855033671 C 5.948624651096 -0.915712363028 -0.132859831012 C -2.482933360290 -1.241325187918 -0.583876656584 C 2.482932834864 1.241324950411 0.583875694111 C -0.021506240919 -1.309909221848 -0.516650546297 C 0.021506216851 1.309908085233 0.516650701968 C -2.438120348551 1.382355825118 0.451015272955 C 2.438120803567 -1.382356270893 -0.451015760491 C -3.676869636589 -0.568266744064 -0.364542274739 C 3.676869334355 0.568266944904 0.364542075628 C -1.234993741138 -0.643322423866 -0.300613275420 C 1.234993538476 0.643321811830 0.300613408402 C -1.213948858997 0.712024071517 0.233912345065 C 1.213948986697 -0.712024631664 -0.233912370865 C -3.657346367843 0.783431907918 0.168491598122 C 3.657346729661 -0.783432549345 -0.168489467554 N -4.812521059792 1.493313117308 0.403805710612 N 4.812522026818 -1.493311952711 -0.403807835232 H -7.068136107723 -0.810742480658 -0.589857804575 H 7.068135641960 0.810742953238 0.589861203914 H -5.023443789271 -2.143586593742 -1.036438596359 H 5.023442674220 2.143586693596 1.036439463414 H -6.841602454565 1.505245048060 0.330824928883 H 6.841603228020 -1.505245373473 -0.330820207970 H -2.506734517801 -2.250394484282 -0.982148124539 H 2.506733774607 2.250393804978 0.982147101469 H -0.037487030707 -2.318828666079 -0.914563535941 H 0.037486964260 2.318826995535 0.914563287173 H -2.448851591533 2.390239222976 0.847497439933 H 2.448852256268 -2.390240202652 -0.847497998373 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:24:26 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148871487 -0.406423512708 -0.392896460344 12.000000000000 C 6.082148763368 0.406425311603 0.392895123028 12.000000000000 C -4.958472035469 -1.136807188511 -0.637492582363 12.000000000000 C 4.958471403093 1.136807650893 0.637492940311 12.000000000000 C -5.948623815503 0.915715452322 0.132855033671 12.000000000000 C 5.948624651096 -0.915712363028 -0.132859831012 12.000000000000 C -2.482933360290 -1.241325187918 -0.583876656584 12.000000000000 C 2.482932834864 1.241324950411 0.583875694111 12.000000000000 C -0.021506240919 -1.309909221848 -0.516650546297 12.000000000000 C 0.021506216851 1.309908085233 0.516650701968 12.000000000000 C -2.438120348551 1.382355825118 0.451015272955 12.000000000000 C 2.438120803567 -1.382356270893 -0.451015760491 12.000000000000 C -3.676869636589 -0.568266744064 -0.364542274739 12.000000000000 C 3.676869334355 0.568266944904 0.364542075628 12.000000000000 C -1.234993741138 -0.643322423866 -0.300613275420 12.000000000000 C 1.234993538476 0.643321811830 0.300613408402 12.000000000000 C -1.213948858997 0.712024071517 0.233912345065 12.000000000000 C 1.213948986697 -0.712024631664 -0.233912370865 12.000000000000 C -3.657346367843 0.783431907918 0.168491598122 12.000000000000 C 3.657346729661 -0.783432549345 -0.168489467554 12.000000000000 N -4.812521059792 1.493313117308 0.403805710612 14.003074004430 N 4.812522026818 -1.493311952711 -0.403807835232 14.003074004430 H -7.068136107723 -0.810742480658 -0.589857804575 1.007825032230 H 7.068135641960 0.810742953238 0.589861203914 1.007825032230 H -5.023443789271 -2.143586593742 -1.036438596359 1.007825032230 H 5.023442674220 2.143586693596 1.036439463414 1.007825032230 H -6.841602454565 1.505245048060 0.330824928883 1.007825032230 H 6.841603228020 -1.505245373473 -0.330820207970 1.007825032230 H -2.506734517801 -2.250394484282 -0.982148124539 1.007825032230 H 2.506733774607 2.250393804978 0.982147101469 1.007825032230 H -0.037487030707 -2.318828666079 -0.914563535941 1.007825032230 H 0.037486964260 2.318826995535 0.914563287173 1.007825032230 H -2.448851591533 2.390239222976 0.847497439933 1.007825032230 H 2.448852256268 -2.390240202652 -0.847497998373 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88775 B = 118.55788 C = 108.87376 [MHz] Nuclear repulsion = 1505.230784530917390 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699078 Total Blocks = 5095 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.477 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523423646E-05. Reciprocal condition number of the overlap matrix is 8.0510440265E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954993881982 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065237161 -1.31071e-03 3.42488e-05 DIIS @DF-RKS iter 2: -879.07072511024205 1.35542e-04 5.10297e-05 DIIS @DF-RKS iter 3: -879.07098929292999 -2.64183e-04 8.26111e-06 DIIS @DF-RKS iter 4: -879.07099615053039 -6.85760e-06 2.69654e-06 DIIS @DF-RKS iter 5: -879.07099692452641 -7.73996e-07 7.73848e-07 DIIS @DF-RKS iter 6: -879.07099699502623 -7.04998e-08 4.62609e-07 DIIS @DF-RKS iter 7: -879.07099701787843 -2.28522e-08 1.78785e-07 DIIS @DF-RKS iter 8: -879.07099702152232 -3.64389e-09 4.82757e-08 DIIS @DF-RKS iter 9: -879.07099702176185 -2.39538e-10 2.26426e-08 DIIS @DF-RKS iter 10: -879.07099702181324 -5.13865e-11 1.04074e-08 DIIS @DF-RKS iter 11: -879.07099702182620 -1.29603e-11 4.70108e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372284 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804276 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589247 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346007 407A 3.356049 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445960 413A 3.454982 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095815 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702182620 => Energetics <= Nuclear Repulsion Energy = 1505.2307845309173899 One-Electron Energy = -4176.5675891655382657 Two-Electron Energy = 1895.0982568545161939 DFT Exchange-Correlation Energy = -102.8324492417213776 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970218260878 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000114 0.0000108 -0.0000006 Dipole Y : -0.0000286 0.0000313 0.0000028 Dipole Z : 0.0000764 -0.0000716 0.0000048 Magnitude : 0.0000056 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:25:09 2023 Module time: user time = 165.73 seconds = 2.76 minutes system time = 2.70 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 1865.00 seconds = 31.08 minutes system time = 43.85 seconds = 0.73 minutes total time = 500 seconds = 8.33 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:25:09 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148871487 -0.406423512708 -0.392896460344 12.000000000000 C 6.082148763368 0.406425311603 0.392895123028 12.000000000000 C -4.958472035469 -1.136807188511 -0.637492582363 12.000000000000 C 4.958471403093 1.136807650893 0.637492940311 12.000000000000 C -5.948623815503 0.915715452322 0.132855033671 12.000000000000 C 5.948624651096 -0.915712363028 -0.132859831012 12.000000000000 C -2.482933360290 -1.241325187918 -0.583876656584 12.000000000000 C 2.482932834864 1.241324950411 0.583875694111 12.000000000000 C -0.021506240919 -1.309909221848 -0.516650546297 12.000000000000 C 0.021506216851 1.309908085233 0.516650701968 12.000000000000 C -2.438120348551 1.382355825118 0.451015272955 12.000000000000 C 2.438120803567 -1.382356270893 -0.451015760491 12.000000000000 C -3.676869636589 -0.568266744064 -0.364542274739 12.000000000000 C 3.676869334355 0.568266944904 0.364542075628 12.000000000000 C -1.234993741138 -0.643322423866 -0.300613275420 12.000000000000 C 1.234993538476 0.643321811830 0.300613408402 12.000000000000 C -1.213948858997 0.712024071517 0.233912345065 12.000000000000 C 1.213948986697 -0.712024631664 -0.233912370865 12.000000000000 C -3.657346367843 0.783431907918 0.168491598122 12.000000000000 C 3.657346729661 -0.783432549345 -0.168489467554 12.000000000000 N -4.812521059792 1.493313117308 0.403805710612 14.003074004430 N 4.812522026818 -1.493311952711 -0.403807835232 14.003074004430 H -7.068136107723 -0.810742480658 -0.589857804575 1.007825032230 H 7.068135641960 0.810742953238 0.589861203914 1.007825032230 H -5.023443789271 -2.143586593742 -1.036438596359 1.007825032230 H 5.023442674220 2.143586693596 1.036439463414 1.007825032230 H -6.841602454565 1.505245048060 0.330824928883 1.007825032230 H 6.841603228020 -1.505245373473 -0.330820207970 1.007825032230 H -2.506734517801 -2.250394484282 -0.982148124539 1.007825032230 H 2.506733774607 2.250393804978 0.982147101469 1.007825032230 H -0.037487030707 -2.318828666079 -0.914563535941 1.007825032230 H 0.037486964260 2.318826995535 0.914563287173 1.007825032230 H -2.448851591533 2.390239222976 0.847497439933 1.007825032230 H 2.448852256268 -2.390240202652 -0.847497998373 1.007825032230 Nuclear repulsion = 1505.230784530917390 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699078 Total Blocks = 5095 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000701008532 0.003730611685 0.001442406427 2 0.000700981939 -0.003730584923 -0.001442433361 3 0.002786564014 -0.000310332998 -0.000015383668 4 -0.002786636854 0.000310278509 0.000015626674 5 0.000006376029 -0.003598308119 -0.001418064689 6 -0.000006250436 0.003598904779 0.001416788953 7 0.002214875100 -0.001160926647 -0.000372426703 8 -0.002214839602 0.001160912761 0.000372231074 9 0.000100972222 -0.001025301596 -0.000399903894 10 -0.000100965816 0.001025241631 0.000399932812 11 0.002026498775 0.000879817568 0.000423647739 12 -0.002026561630 -0.000879672739 -0.000424047238 13 -0.002312422979 -0.000395048660 -0.000244362015 14 0.002312381297 0.000395312060 0.000244193745 15 -0.001043971179 -0.000104154373 -0.000080948925 16 0.001043920981 0.000104390336 0.000081132952 17 -0.000804539574 0.000038067208 -0.000015885422 18 0.000804562985 -0.000037720543 0.000015967434 19 -0.004952172615 0.001323021982 0.000332483948 20 0.004952230965 -0.001323250519 -0.000331270973 21 0.001242520599 -0.000748951527 -0.000247383537 22 -0.001242499470 0.000748860576 0.000247150284 23 0.000120965764 -0.000586726826 -0.000226270697 24 -0.000120944165 0.000586652828 0.000226470410 25 -0.000642680887 0.000263903790 0.000079205770 26 0.000642680168 -0.000263968431 -0.000079346654 27 0.000708070945 0.000711948892 0.000308022999 28 -0.000708079723 -0.000712238198 -0.000307373560 29 -0.000275199549 0.000392381496 0.000144024963 30 0.000275191443 -0.000392607574 -0.000144053577 31 -0.000018938879 0.000331404040 0.000129775441 32 0.000018929053 -0.000331667743 -0.000129886594 33 -0.000122070813 -0.000404735263 -0.000164004549 34 0.000122060176 0.000404486838 0.000163983670 *** tstop() called on red465.cluster.local at Wed Feb 15 19:25:28 2023 Module time: user time = 67.14 seconds = 1.12 minutes system time = 1.58 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 1932.15 seconds = 32.20 minutes system time = 45.43 seconds = 0.76 minutes total time = 519 seconds = 8.65 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359562 -0.76802913 -0.74246671 6.000000 12.000000 11.49359542 0.76803253 0.74246418 6.000000 12.000000 -9.37015415 -2.14825424 -1.20468639 6.000000 12.000000 9.37015295 2.14825512 1.20468706 6.000000 12.000000 -11.24126983 1.73045141 0.25105963 6.000000 12.000000 11.24127141 -1.73044558 -0.25106869 6.000000 12.000000 -4.69206404 -2.34576464 -1.10336697 6.000000 12.000000 4.69206305 2.34576419 1.10336515 6.000000 12.000000 -0.04064091 -2.47536968 -0.97632804 6.000000 12.000000 0.04064086 2.47536753 0.97632833 6.000000 12.000000 -4.60737972 2.61227392 0.85229534 6.000000 12.000000 4.60738058 -2.61227476 -0.85229627 6.000000 12.000000 -6.94827661 -1.07386851 -0.68888506 6.000000 12.000000 6.94827604 1.07386889 0.68888468 6.000000 12.000000 -2.33379994 -1.21570319 -0.56807676 6.000000 12.000000 2.33379955 1.21570203 0.56807701 6.000000 12.000000 -2.29403087 1.34553049 0.44203027 6.000000 12.000000 2.29403112 -1.34553155 -0.44203032 6.000000 12.000000 -6.91138298 1.48047174 0.31840297 6.000000 12.000000 6.91138366 -1.48047296 -0.31839895 7.000000 14.003074 -9.09434678 2.82195281 0.76308220 7.000000 14.003074 9.09434860 -2.82195061 -0.76308622 1.000000 1.007825 -13.35684146 -1.53208125 -1.11466970 1.000000 1.007825 13.35684058 1.53208214 1.11467613 1.000000 1.007825 -9.49293297 -4.05079159 -1.95858509 1.000000 1.007825 9.49293086 4.05079178 1.95858673 1.000000 1.007825 -12.92875490 2.84450089 0.62516851 1.000000 1.007825 12.92875636 -2.84450151 -0.62515959 1.000000 1.007825 -4.73704171 -4.25262925 -1.85599097 1.000000 1.007825 4.73704030 4.25262797 1.85598904 1.000000 1.007825 -0.07084022 -4.38195111 -1.72827461 1.000000 1.007825 0.07084010 4.38194795 1.72827414 1.000000 1.007825 -4.62765883 4.51689751 1.60153805 1.000000 1.007825 4.62766009 -4.51689936 -1.60153911 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648019 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621918 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085597 119.495930 B(1,3,25) = 2.110819 120.941022 B(1,5,21) = 2.174971 124.616683 B(1,5,27) = 2.084570 119.437081 B(2,4,14) = 2.085598 119.495940 B(2,4,26) = 2.110819 120.941013 B(2,6,22) = 2.174971 124.616686 B(2,6,28) = 2.084570 119.437091 B(3,1,5) = 2.077151 119.012001 B(3,1,23) = 2.115058 121.183885 B(3,13,7) = 2.151464 123.269797 B(3,13,19) = 2.040251 116.897788 B(4,2,6) = 2.077151 119.012002 B(4,2,24) = 2.115058 121.183889 B(4,14,8) = 2.151464 123.269805 B(4,14,20) = 2.040251 116.897780 B(5,1,23) = 2.090976 119.804114 B(5,21,19) = 2.057479 117.884846 B(6,2,24) = 2.090976 119.804109 B(6,22,20) = 2.057478 117.884824 B(7,13,19) = 2.091470 119.832415 B(7,15,9) = 2.132680 122.193561 B(7,15,17) = 2.071592 118.693481 B(8,14,20) = 2.091470 119.832415 B(8,16,10) = 2.132680 122.193570 B(8,16,18) = 2.071592 118.693473 B(9,15,17) = 2.078913 119.112958 B(9,18,12) = 2.130105 122.046002 B(9,18,16) = 2.075568 118.921269 B(10,16,18) = 2.078913 119.112957 B(10,17,11) = 2.130105 122.046012 B(10,17,15) = 2.075568 118.921267 B(11,17,15) = 2.077513 119.032720 B(11,19,13) = 2.080636 119.211672 B(11,19,21) = 2.071629 118.695575 B(12,18,16) = 2.077513 119.032729 B(12,20,14) = 2.080636 119.211671 B(12,20,22) = 2.071628 118.695561 B(13,3,25) = 2.086769 119.563048 B(13,7,15) = 2.121131 121.531883 B(13,7,29) = 2.082964 119.345043 B(13,19,21) = 2.130921 122.092752 B(14,4,26) = 2.086769 119.563046 B(14,8,16) = 2.121132 121.531907 B(14,8,30) = 2.082964 119.345024 B(14,20,22) = 2.130921 122.092768 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965761 B(15,9,31) = 2.078623 119.096313 B(16,8,30) = 2.079090 119.123069 B(16,10,17) = 2.128705 121.965788 B(16,10,32) = 2.078623 119.096302 B(17,10,32) = 2.075858 118.937909 B(17,11,19) = 2.124028 121.697829 B(17,11,33) = 2.101880 120.428841 B(18,9,31) = 2.075858 118.937926 B(18,12,20) = 2.124027 121.697805 B(18,12,34) = 2.101880 120.428848 B(19,11,33) = 2.057278 117.873330 B(20,12,34) = 2.057278 117.873348 B(21,5,27) = 2.023644 115.946236 B(22,6,28) = 2.023643 115.946222 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03317 119.52910 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02675 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18389 0.00005 0.30953 121.49341 B(3,13,7) 123.26980 -0.00003 -0.00762 123.26217 B(3,13,19) 116.89779 0.00004 0.08352 116.98131 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26980 -0.00003 -0.00763 123.26217 B(4,14,20) 116.89778 0.00004 0.08352 116.98130 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88485 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51461 B(6,22,20) 117.88482 0.00001 0.04141 117.92623 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75652 B(7,15,9) 122.19356 -0.00000 0.02032 122.21388 B(7,15,17) 118.69348 -0.00000 -0.00998 118.68350 B(8,14,20) 119.83241 -0.00002 -0.07589 119.75652 B(8,16,10) 122.19357 -0.00000 0.02029 122.21386 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68352 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04600 0.00001 0.05870 122.10471 B(9,18,16) 118.92127 0.00001 0.01063 118.93190 B(10,16,18) 119.11296 0.00000 -0.01033 119.10263 B(10,17,11) 122.04601 0.00001 0.05868 122.10469 B(10,17,15) 118.92127 0.00001 0.01065 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06932 118.96340 B(11,19,13) 119.21167 0.00006 0.16792 119.37960 B(11,19,21) 118.69558 -0.00002 -0.05661 118.63896 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21167 0.00006 0.16793 119.37960 B(12,20,22) 118.69556 -0.00002 -0.05661 118.63895 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03206 121.56394 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09275 -0.00004 -0.11131 121.98144 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56393 B(14,8,30) 119.34502 0.00002 0.11097 119.45600 B(14,20,22) 122.09277 -0.00004 -0.11132 121.98145 B(15,7,29) 119.12307 -0.00002 -0.14301 118.98006 B(15,9,18) 121.96576 -0.00001 -0.00029 121.96547 B(15,9,31) 119.09631 0.00001 0.01201 119.10832 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00032 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69783 -0.00002 -0.04478 121.65305 B(17,11,33) 120.42884 0.00000 -0.01345 120.41539 B(18,9,31) 118.93793 0.00000 -0.01172 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93157 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45659 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00111 0.00111 D(3,1,5,27) 180.00000 -0.00000 -0.00106 179.99894 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00105 0.00105 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00083 179.99917 D(5,21,19,11) 180.00000 0.00000 0.00108 180.00108 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00097 -0.00097 D(7,13,19,21) 180.00000 0.00000 0.00085 180.00085 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 -0.00088 179.99912 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00097 0.00097 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00174 180.00174 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00090 180.00090 D(21,5,1,23) 180.00000 0.00000 0.00129 180.00129 D(21,19,11,33) 0.00000 -0.00000 -0.00101 -0.00101 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00102 -0.00102 D(23,1,5,27) 0.00000 -0.00000 -0.00087 -0.00087 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806506067 -0.4083737856 -0.3936034816 C 6.0806503337 0.4083734847 0.3936068030 C -4.9584277665 -1.1372823132 -0.6376758499 C 4.9584271446 1.1372812799 0.6376798016 C -5.9467055554 0.9178635064 0.1337927514 C 5.9467053996 -0.9178681176 -0.1337785683 C -2.4832546277 -1.2399141321 -0.5833343649 C 2.4832539127 1.2399120737 0.5833386467 C -0.0224865744 -1.3092944713 -0.5164473617 C 0.0224866632 1.3092940188 0.5164459093 C -2.4365590954 1.3824371144 0.4511033241 C 2.4365596405 -1.3824372402 -0.4511046075 C -3.6742694374 -0.5679527940 -0.3643223586 C 3.6742691132 0.5679523481 0.3643235827 C -1.2342667498 -0.6427858912 -0.3003770041 C 1.2342666813 0.6427854991 0.3003758123 C -1.2121249072 0.7126544708 0.2342291908 C 1.2121251172 -0.7126550729 -0.2342300892 C -3.6522941434 0.7834170724 0.1686606736 C 3.6522948525 -0.7834125507 -0.1686719232 N -4.8105843589 1.4948212756 0.4044757712 N 4.8105847429 -1.4948234528 -0.4044693313 H -7.0686505555 -0.8079138476 -0.5887741521 H 7.0686508541 0.8079215244 0.5887582164 H -5.0172372960 -2.1448963448 -1.0367079690 H 5.0172361779 2.1448939959 1.0367153482 H -6.8446842103 1.5014545465 0.3292069122 H 6.8446853415 -1.5014479293 -0.3292204680 H -2.5053690449 -2.2497338822 -0.9818360055 H 2.5053680298 2.2497315576 0.9818408161 H -0.0388695049 -2.3188069505 -0.9146088150 H 0.0388695175 2.3188058447 0.9146085907 H -2.4475395636 2.3910244972 0.8478568398 H 2.4475404762 -2.3910253341 -0.8478566401 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650606654 -0.408373785605 -0.393603481633 C 6.080650333650 0.408373484691 0.393606803017 C -4.958427766482 -1.137282313174 -0.637675849928 C 4.958427144574 1.137281279897 0.637679801622 C -5.946705555380 0.917863506389 0.133792751442 C 5.946705399586 -0.917868117552 -0.133778568253 C -2.483254627674 -1.239914132075 -0.583334364917 C 2.483253912694 1.239912073682 0.583338646684 C -0.022486574445 -1.309294471298 -0.516447361704 C 0.022486663169 1.309294018808 0.516445909341 C -2.436559095435 1.382437114411 0.451103324144 C 2.436559640503 -1.382437240249 -0.451104607539 C -3.674269437435 -0.567952793969 -0.364322358608 C 3.674269113209 0.567952348092 0.364323582665 C -1.234266749789 -0.642785891228 -0.300377004089 C 1.234266681274 0.642785499109 0.300375812317 C -1.212124907249 0.712654470755 0.234229190788 C 1.212125117174 -0.712655072880 -0.234230089190 C -3.652294143417 0.783417072427 0.168660673586 C 3.652294852519 -0.783412550665 -0.168671923193 N -4.810584358873 1.494821275624 0.404475771249 N 4.810584742938 -1.494823452763 -0.404469331349 H -7.068650555549 -0.807913847604 -0.588774152134 H 7.068650854082 0.807921524370 0.588758216387 H -5.017237296037 -2.144896344849 -1.036707969008 H 5.017236177865 2.144893995898 1.036715348153 H -6.844684210281 1.501454546490 0.329206912205 H 6.844685341496 -1.501447929302 -0.329220468014 H -2.505369044949 -2.249733882233 -0.981836005485 H 2.505368029789 2.249731557553 0.981840816084 H -0.038869504878 -2.318806950510 -0.914608814961 H 0.038869517462 2.318805844683 0.914608590679 H -2.447539563637 2.391024497157 0.847856839781 H 2.447540476180 -2.391025334081 -0.847856640140 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:25:30 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650606654 -0.408373785605 -0.393603481633 12.000000000000 C 6.080650333650 0.408373484691 0.393606803017 12.000000000000 C -4.958427766482 -1.137282313174 -0.637675849928 12.000000000000 C 4.958427144574 1.137281279897 0.637679801622 12.000000000000 C -5.946705555380 0.917863506389 0.133792751442 12.000000000000 C 5.946705399586 -0.917868117552 -0.133778568253 12.000000000000 C -2.483254627674 -1.239914132075 -0.583334364917 12.000000000000 C 2.483253912694 1.239912073682 0.583338646684 12.000000000000 C -0.022486574445 -1.309294471298 -0.516447361704 12.000000000000 C 0.022486663169 1.309294018808 0.516445909341 12.000000000000 C -2.436559095435 1.382437114411 0.451103324144 12.000000000000 C 2.436559640503 -1.382437240249 -0.451104607539 12.000000000000 C -3.674269437435 -0.567952793969 -0.364322358608 12.000000000000 C 3.674269113209 0.567952348092 0.364323582665 12.000000000000 C -1.234266749789 -0.642785891228 -0.300377004089 12.000000000000 C 1.234266681274 0.642785499109 0.300375812317 12.000000000000 C -1.212124907249 0.712654470755 0.234229190788 12.000000000000 C 1.212125117174 -0.712655072880 -0.234230089190 12.000000000000 C -3.652294143417 0.783417072427 0.168660673586 12.000000000000 C 3.652294852519 -0.783412550665 -0.168671923193 12.000000000000 N -4.810584358873 1.494821275624 0.404475771249 14.003074004430 N 4.810584742938 -1.494823452763 -0.404469331349 14.003074004430 H -7.068650555549 -0.807913847604 -0.588774152134 1.007825032230 H 7.068650854082 0.807921524370 0.588758216387 1.007825032230 H -5.017237296037 -2.144896344849 -1.036707969008 1.007825032230 H 5.017236177865 2.144893995898 1.036715348153 1.007825032230 H -6.844684210281 1.501454546490 0.329206912205 1.007825032230 H 6.844685341496 -1.501447929302 -0.329220468014 1.007825032230 H -2.505369044949 -2.249733882233 -0.981836005485 1.007825032230 H 2.505368029789 2.249731557553 0.981840816084 1.007825032230 H -0.038869504878 -2.318806950510 -0.914608814961 1.007825032230 H 0.038869517462 2.318805844683 0.914608590679 1.007825032230 H -2.447539563637 2.391024497157 0.847856839781 1.007825032230 H 2.447540476180 -2.391025334081 -0.847856640140 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33819 B = 118.64706 C = 108.94529 [MHz] Nuclear repulsion = 1505.440027662026750 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699064 Total Blocks = 5091 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.492 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004345901E-05. Reciprocal condition number of the overlap matrix is 7.9692367746E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115168598523 -8.79071e+02 6.24052e-05 @DF-RKS iter 1: -879.07111740363018 3.42824e-05 1.01773e-05 DIIS @DF-RKS iter 2: -879.07108856057300 2.88431e-05 1.83543e-05 DIIS @DF-RKS iter 3: -879.07113083259026 -4.22720e-05 2.69645e-06 DIIS @DF-RKS iter 4: -879.07113158134450 -7.48754e-07 1.01964e-06 DIIS @DF-RKS iter 5: -879.07113169320485 -1.11860e-07 3.34075e-07 DIIS @DF-RKS iter 6: -879.07113170502225 -1.18174e-08 1.97927e-07 DIIS @DF-RKS iter 7: -879.07113170961907 -4.59681e-09 5.20551e-08 DIIS @DF-RKS iter 8: -879.07113170986042 -2.41357e-10 2.42198e-08 DIIS @DF-RKS iter 9: -879.07113170993478 -7.43512e-11 4.59151e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390101 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180803 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242626 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368902 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560717 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864051 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003705 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247554 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279364 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538015 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641169 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659234 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743126 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858464 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156188 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347148 407A 3.357983 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611455 420A 3.614271 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695334 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220201 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957306 456A 23.964422 457A 23.970340 458A 23.978537 459A 24.083225 460A 24.095720 461A 24.102080 462A 24.115151 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113170993478 => Energetics <= Nuclear Repulsion Energy = 1505.4400276620267505 One-Electron Energy = -4176.9901291545756976 Two-Electron Energy = 1895.3110702720059635 DFT Exchange-Correlation Energy = -102.8321004893918200 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317099347752 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000015 -0.0000014 0.0000002 Dipole Y : 0.0000869 -0.0000767 0.0000103 Dipole Z : -0.0001832 0.0001759 -0.0000074 Magnitude : 0.0000126 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:26:08 2023 Module time: user time = 144.81 seconds = 2.41 minutes system time = 2.82 seconds = 0.05 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 2083.40 seconds = 34.72 minutes system time = 48.43 seconds = 0.81 minutes total time = 559 seconds = 9.32 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:26:08 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650606654 -0.408373785605 -0.393603481633 12.000000000000 C 6.080650333650 0.408373484691 0.393606803017 12.000000000000 C -4.958427766482 -1.137282313174 -0.637675849928 12.000000000000 C 4.958427144574 1.137281279897 0.637679801622 12.000000000000 C -5.946705555380 0.917863506389 0.133792751442 12.000000000000 C 5.946705399586 -0.917868117552 -0.133778568253 12.000000000000 C -2.483254627674 -1.239914132075 -0.583334364917 12.000000000000 C 2.483253912694 1.239912073682 0.583338646684 12.000000000000 C -0.022486574445 -1.309294471298 -0.516447361704 12.000000000000 C 0.022486663169 1.309294018808 0.516445909341 12.000000000000 C -2.436559095435 1.382437114411 0.451103324144 12.000000000000 C 2.436559640503 -1.382437240249 -0.451104607539 12.000000000000 C -3.674269437435 -0.567952793969 -0.364322358608 12.000000000000 C 3.674269113209 0.567952348092 0.364323582665 12.000000000000 C -1.234266749789 -0.642785891228 -0.300377004089 12.000000000000 C 1.234266681274 0.642785499109 0.300375812317 12.000000000000 C -1.212124907249 0.712654470755 0.234229190788 12.000000000000 C 1.212125117174 -0.712655072880 -0.234230089190 12.000000000000 C -3.652294143417 0.783417072427 0.168660673586 12.000000000000 C 3.652294852519 -0.783412550665 -0.168671923193 12.000000000000 N -4.810584358873 1.494821275624 0.404475771249 14.003074004430 N 4.810584742938 -1.494823452763 -0.404469331349 14.003074004430 H -7.068650555549 -0.807913847604 -0.588774152134 1.007825032230 H 7.068650854082 0.807921524370 0.588758216387 1.007825032230 H -5.017237296037 -2.144896344849 -1.036707969008 1.007825032230 H 5.017236177865 2.144893995898 1.036715348153 1.007825032230 H -6.844684210281 1.501454546490 0.329206912205 1.007825032230 H 6.844685341496 -1.501447929302 -0.329220468014 1.007825032230 H -2.505369044949 -2.249733882233 -0.981836005485 1.007825032230 H 2.505368029789 2.249731557553 0.981840816084 1.007825032230 H -0.038869504878 -2.318806950510 -0.914608814961 1.007825032230 H 0.038869517462 2.318805844683 0.914608590679 1.007825032230 H -2.447539563637 2.391024497157 0.847856839781 1.007825032230 H 2.447540476180 -2.391025334081 -0.847856640140 1.007825032230 Nuclear repulsion = 1505.440027662026750 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699064 Total Blocks = 5091 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165043607 0.000769315029 0.000296104942 2 0.000165042712 -0.000769316520 -0.000296063920 3 0.000389455944 0.000193449881 0.000090997838 4 -0.000389408596 -0.000193367534 -0.000091248822 5 -0.000432932665 -0.001030684673 -0.000418491124 6 0.000432751986 0.001029104431 0.000422554532 7 0.000323123692 0.000445976540 0.000188184582 8 -0.000323281914 -0.000446185986 -0.000187517171 9 0.000036569116 0.000295417409 0.000117809104 10 -0.000036374801 -0.000295324588 -0.000118005625 11 0.000598271677 -0.000457055482 -0.000155813615 12 -0.000598350383 0.000456504784 0.000157158882 13 0.000235289894 -0.001054773369 -0.000405475006 14 -0.000235312395 0.001054425843 0.000406173232 15 -0.000212222553 -0.000934597612 -0.000376295510 16 0.000212230055 0.000934723731 0.000375923351 17 -0.000190865702 0.000951025567 0.000367643659 18 0.000190805635 -0.000951226624 -0.000367312591 19 -0.000850568521 0.001088771141 0.000391927745 20 0.000850761797 -0.001086980087 -0.000396541585 21 0.000968826312 -0.000080835332 0.000005820463 22 -0.000968844276 0.000080415376 -0.000004733780 23 0.000098303998 -0.000141696992 -0.000052683533 24 -0.000098296092 0.000142027335 0.000051814585 25 -0.000167327978 -0.000034055470 -0.000019354663 26 0.000167317090 0.000033908654 0.000019758594 27 -0.000081096893 0.000175752160 0.000064459818 28 0.000081166207 -0.000174952760 -0.000066486551 29 -0.000139818997 -0.000020649468 -0.000013706478 30 0.000139838065 0.000020777383 0.000013453342 31 -0.000009937393 -0.000029594553 -0.000012002433 32 0.000009925929 0.000029604513 0.000012064285 33 -0.000090937991 0.000066892329 0.000022834933 34 0.000090940270 -0.000066796650 -0.000022947386 *** tstop() called on red465.cluster.local at Wed Feb 15 19:26:26 2023 Module time: user time = 65.83 seconds = 1.10 minutes system time = 1.57 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2149.23 seconds = 35.82 minutes system time = 50.00 seconds = 0.83 minutes total time = 577 seconds = 9.62 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076431 -0.77171461 -0.74380278 6.000000 12.000000 11.49076380 0.77171404 0.74380906 6.000000 12.000000 -9.37007049 -2.14915210 -1.20503271 6.000000 12.000000 9.37006932 2.14915015 1.20504018 6.000000 12.000000 -11.23764485 1.73451065 0.25283166 6.000000 12.000000 11.23764455 -1.73451936 -0.25280486 6.000000 12.000000 -4.69267115 -2.34309813 -1.10234219 6.000000 12.000000 4.69266979 2.34309424 1.10235028 6.000000 12.000000 -0.04249347 -2.47420797 -0.97594407 6.000000 12.000000 0.04249363 2.47420711 0.97594133 6.000000 12.000000 -4.60442938 2.61242753 0.85246174 6.000000 12.000000 4.60443041 -2.61242777 -0.85246416 6.000000 12.000000 -6.94336295 -1.07327523 -0.68846948 6.000000 12.000000 6.94336234 1.07327439 0.68847179 6.000000 12.000000 -2.33242612 -1.21468929 -0.56763027 6.000000 12.000000 2.33242599 1.21468855 0.56762802 6.000000 12.000000 -2.29058410 1.34672177 0.44262902 6.000000 12.000000 2.29058450 -1.34672291 -0.44263072 6.000000 12.000000 -6.90183566 1.48044371 0.31872248 6.000000 12.000000 6.90183700 -1.48043516 -0.31874374 7.000000 14.003074 -9.09068694 2.82480282 0.76434843 7.000000 14.003074 9.09068767 -2.82480693 -0.76433626 1.000000 1.007825 -13.35781363 -1.52673590 -1.11262190 1.000000 1.007825 13.35781419 1.52675041 1.11259178 1.000000 1.007825 -9.48120440 -4.05326666 -1.95909413 1.000000 1.007825 9.48120228 4.05326222 1.95910808 1.000000 1.007825 -12.93457857 2.83733788 0.62211090 1.000000 1.007825 12.93458071 -2.83732538 -0.62213652 1.000000 1.007825 -4.73446134 -4.25138089 -1.85540115 1.000000 1.007825 4.73445942 4.25137650 1.85541024 1.000000 1.007825 -0.07345272 -4.38191007 -1.72836017 1.000000 1.007825 0.07345274 4.38190798 1.72835975 1.000000 1.007825 -4.62517946 4.51838146 1.60221722 1.000000 1.007825 4.62518118 -4.51838304 -1.60221684 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085318 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452843 R(15,17) = 2.753761 1.457228 R(16,18) = 2.753761 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529102 B(1,3,25) = 2.116190 121.248735 B(1,5,21) = 2.174504 124.589928 B(1,5,27) = 2.077068 119.007255 B(2,4,14) = 2.086176 119.529106 B(2,4,26) = 2.116190 121.248731 B(2,6,22) = 2.174505 124.589934 B(2,6,28) = 2.077068 119.007258 B(3,1,5) = 2.076802 118.991975 B(3,1,23) = 2.120460 121.493411 B(3,13,7) = 2.151331 123.262173 B(3,13,19) = 2.041709 116.981306 B(4,2,6) = 2.076802 118.991973 B(4,2,24) = 2.120460 121.493412 B(4,14,8) = 2.151331 123.262173 B(4,14,20) = 2.041709 116.981304 B(5,1,23) = 2.085924 119.514615 B(5,21,19) = 2.058201 117.926245 B(6,2,24) = 2.085924 119.514615 B(6,22,20) = 2.058201 117.926234 B(7,13,19) = 2.090146 119.756521 B(7,15,9) = 2.133035 122.213878 B(7,15,17) = 2.071418 118.683503 B(8,14,20) = 2.090146 119.756524 B(8,16,10) = 2.133034 122.213856 B(8,16,18) = 2.071418 118.683516 B(9,15,17) = 2.078733 119.102619 B(9,18,12) = 2.131129 122.104705 B(9,18,16) = 2.075753 118.931904 B(10,16,18) = 2.078733 119.102628 B(10,17,11) = 2.131129 122.104688 B(10,17,15) = 2.075754 118.931916 B(11,17,15) = 2.076303 118.963397 B(11,19,13) = 2.083567 119.379595 B(11,19,21) = 2.070640 118.638960 B(12,18,16) = 2.076303 118.963391 B(12,20,14) = 2.083567 119.379602 B(12,20,22) = 2.070640 118.638948 B(13,3,25) = 2.080819 119.222163 B(13,7,15) = 2.121691 121.563938 B(13,7,29) = 2.084901 119.456001 B(13,19,21) = 2.128978 121.981444 B(14,4,26) = 2.080819 119.222163 B(14,8,16) = 2.121691 121.563932 B(14,8,30) = 2.084900 119.455996 B(14,20,22) = 2.128978 121.981450 B(15,7,29) = 2.076594 118.980061 B(15,9,18) = 2.128699 121.965466 B(15,9,31) = 2.078832 119.108324 B(16,8,30) = 2.076594 118.980071 B(16,10,17) = 2.128699 121.965468 B(16,10,32) = 2.078832 119.108323 B(17,10,32) = 2.075654 118.926209 B(17,11,19) = 2.123246 121.653046 B(17,11,33) = 2.101645 120.415386 B(18,9,31) = 2.075654 118.926210 B(18,12,20) = 2.123246 121.653034 B(18,12,34) = 2.101645 120.415392 B(19,11,33) = 2.058294 117.931567 B(20,12,34) = 2.058294 117.931574 B(21,5,27) = 2.031612 116.402817 B(22,6,28) = 2.031612 116.402808 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001108 D(3,1,5,27) = 3.141574 179.998944 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000018 0.001054 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999167 D(5,21,19,11) = 3.141612 180.001083 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000017 -0.000967 D(7,13,19,21) = 3.141607 180.000846 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141577 179.999121 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000017 0.000965 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141623 180.001738 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141608 180.000899 D(21,5,1,23) = 3.141615 180.001294 D(21,19,11,33) = -0.000018 -0.001014 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000018 -0.001022 D(23,1,5,27) = -0.000015 -0.000870 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00026 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52910 -0.00001 -0.03126 119.49784 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10092 121.59433 B(3,13,7) 123.26217 -0.00002 -0.04637 123.21580 B(3,13,19) 116.98131 0.00002 0.06203 117.04333 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26217 -0.00002 -0.04637 123.21580 B(4,14,20) 116.98130 0.00002 0.06203 117.04333 B(5,1,23) 119.51461 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01565 119.74087 B(7,15,9) 122.21388 -0.00001 -0.01787 122.19601 B(7,15,17) 118.68350 0.00000 0.00810 118.69160 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74087 B(8,16,10) 122.21386 -0.00001 -0.01785 122.19600 B(8,16,18) 118.68352 0.00000 0.00809 118.69160 B(9,15,17) 119.10262 0.00000 0.00977 119.11239 B(9,18,12) 122.10471 -0.00000 -0.00047 122.10424 B(9,18,16) 118.93190 0.00000 0.00146 118.93336 B(10,16,18) 119.10263 0.00000 0.00976 119.11239 B(10,17,11) 122.10469 -0.00000 -0.00047 122.10422 B(10,17,15) 118.93192 0.00000 0.00146 118.93337 B(11,17,15) 118.96340 0.00000 -0.00099 118.96241 B(11,19,13) 119.37960 0.00001 0.05684 119.43644 B(11,19,21) 118.63896 -0.00001 -0.03054 118.60842 B(12,18,16) 118.96339 0.00000 -0.00099 118.96240 B(12,20,14) 119.37960 0.00001 0.05685 119.43645 B(12,20,22) 118.63895 -0.00001 -0.03054 118.60841 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56394 -0.00001 -0.01430 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98144 -0.00001 -0.02631 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98145 -0.00001 -0.02631 121.95514 B(15,7,29) 118.98006 -0.00001 -0.06053 118.91953 B(15,9,18) 121.96547 -0.00000 -0.01123 121.95424 B(15,9,31) 119.10832 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01122 121.95425 B(16,10,32) 119.10832 0.00000 0.01084 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65305 -0.00001 -0.03400 121.61905 B(17,11,33) 120.41539 -0.00000 -0.02147 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61904 B(18,12,34) 120.41539 -0.00000 -0.02147 120.39393 B(19,11,33) 117.93157 0.00001 0.05547 117.98703 B(20,12,34) 117.93157 0.00001 0.05546 117.98704 B(21,5,27) 116.40282 0.00001 0.07099 116.47381 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00111 -0.00000 -0.00297 -0.00186 D(3,1,5,27) 179.99894 0.00000 0.00264 180.00159 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00084 -0.00084 D(3,13,19,11) 180.00000 0.00000 0.00121 180.00121 D(3,13,19,21) 0.00105 -0.00000 -0.00230 -0.00124 D(4,2,6,22) -0.00000 -0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00149 180.00149 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) -0.00000 -0.00000 0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00085 -0.00085 D(5,1,3,13) -0.00000 0.00000 0.00135 0.00135 D(5,1,3,25) 179.99917 0.00000 0.00172 180.00089 D(5,21,19,11) 180.00108 -0.00000 -0.00265 179.99843 D(5,21,19,13) -0.00000 0.00000 0.00086 0.00086 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00089 0.00089 D(7,13,3,25) 0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00097 0.00000 0.00235 0.00138 D(7,13,19,21) 180.00085 -0.00000 -0.00192 179.99892 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00086 0.00086 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00083 179.99917 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) -0.00000 0.00000 0.00103 0.00103 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 179.99912 0.00000 0.00199 180.00112 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00097 -0.00000 -0.00185 -0.00089 D(13,19,11,33) 180.00000 -0.00000 -0.00120 179.99880 D(14,4,2,24) 180.00000 0.00000 0.00096 180.00096 D(14,8,16,18) 0.00000 -0.00000 -0.00094 -0.00094 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00148 180.00148 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00083 180.00083 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00102 179.99898 D(19,21,5,27) 180.00174 -0.00000 -0.00441 179.99733 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00090 -0.00000 -0.00279 179.99811 D(21,5,1,23) 180.00129 -0.00000 -0.00292 179.99837 D(21,19,11,33) -0.00101 0.00000 0.00219 0.00117 D(22,6,2,24) 180.00000 -0.00000 -0.00091 179.99909 D(22,20,12,34) -0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00102 0.00000 0.00102 0.00000 D(23,1,5,27) -0.00087 0.00000 0.00269 0.00182 D(24,2,4,26) -0.00000 0.00000 0.00083 0.00083 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809388616 -0.4089521193 -0.3938506621 C 6.0809391310 0.4089560429 0.3938426011 C -4.9589785350 -1.1376079790 -0.6378367540 C 4.9589786878 1.1376132012 0.6378245895 C -5.9466938392 0.9183932619 0.1339683517 C 5.9466949812 -0.9183842867 -0.1339893500 C -2.4838450817 -1.2396140581 -0.5832320775 C 2.4838451035 1.2396179303 0.5832214907 C -0.0226811728 -1.3090846074 -0.5163712519 C 0.0226808852 1.3090827290 0.5163739907 C -2.4369994111 1.3826249489 0.4511755021 C 2.4369995470 -1.3826280804 -0.4511687067 C -3.6747830749 -0.5673806455 -0.3641086717 C 3.6747829841 0.5673816273 0.3641064662 C -1.2343916057 -0.6422069281 -0.3001435650 C 1.2343912851 0.6422046542 0.3001477885 C -1.2121125066 0.7124700796 0.2341586934 C 1.2121125143 -0.7124714517 -0.2341570354 C -3.6521195179 0.7831553717 0.1686039808 C 3.6521188875 -0.7831637707 -0.1685821889 N -4.8112215293 1.4951105916 0.4045653620 N 4.8112221929 -1.4951081947 -0.4045706981 H -7.0697219242 -0.8069279138 -0.5884151826 H 7.0697211986 0.8069227221 0.5884310261 H -5.0156465960 -2.1453138016 -1.0368346235 H 5.0156465426 2.1453197245 1.0368207351 H -6.8452754096 1.5007495804 0.3289230026 H 6.8452747729 -1.5007604187 -0.3288931851 H -2.5047717727 -2.2494835949 -0.9817047576 H 2.5047713721 2.2494855041 0.9816989588 H -0.0391546209 -2.3185860522 -0.9145415746 H 0.0391547422 2.3185882433 0.9145334991 H -2.4474806088 2.3911521593 0.8479140975 H 2.4474812400 -2.3911544694 -0.8479098513 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938861619 -0.408952119251 -0.393850662086 C 6.080939131008 0.408956042899 0.393842601058 C -4.958978534952 -1.137607979038 -0.637836753951 C 4.958978687777 1.137613201216 0.637824589481 C -5.946693839169 0.918393261946 0.133968351684 C 5.946694981228 -0.918384286688 -0.133989350034 C -2.483845081685 -1.239614058089 -0.583232077523 C 2.483845103487 1.239617930275 0.583221490715 C -0.022681172810 -1.309084607380 -0.516371251896 C 0.022680885193 1.309082728977 0.516373990741 C -2.436999411119 1.382624948913 0.451175502131 C 2.436999546990 -1.382628080441 -0.451168706720 C -3.674783074924 -0.567380645545 -0.364108671728 C 3.674782984069 0.567381627347 0.364106466234 C -1.234391605684 -0.642206928090 -0.300143564984 C 1.234391285146 0.642204654182 0.300147788461 C -1.212112506644 0.712470079590 0.234158693367 C 1.212112514333 -0.712471451742 -0.234157035358 C -3.652119517901 0.783155371661 0.168603980827 C 3.652118887454 -0.783163770719 -0.168582188908 N -4.811221529252 1.495110591565 0.404565361985 N 4.811222192925 -1.495108194743 -0.404570698052 H -7.069721924178 -0.806927913812 -0.588415182648 H 7.069721198586 0.806922722108 0.588431026092 H -5.015646595980 -2.145313801569 -1.036834623526 H 5.015646542623 2.145319724527 1.036820735092 H -6.845275409646 1.500749580434 0.328923002590 H 6.845274772865 -1.500760418688 -0.328893185103 H -2.504771772714 -2.249483594904 -0.981704757585 H 2.504771372128 2.249485504142 0.981698958817 H -0.039154620875 -2.318586052242 -0.914541574582 H 0.039154742186 2.318588243261 0.914533499122 H -2.447480608821 2.391152159294 0.847914097549 H 2.447481239974 -2.391154469396 -0.847909851265 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:26:28 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938861619 -0.408952119251 -0.393850662086 12.000000000000 C 6.080939131008 0.408956042899 0.393842601058 12.000000000000 C -4.958978534952 -1.137607979038 -0.637836753951 12.000000000000 C 4.958978687777 1.137613201216 0.637824589481 12.000000000000 C -5.946693839169 0.918393261946 0.133968351684 12.000000000000 C 5.946694981228 -0.918384286688 -0.133989350034 12.000000000000 C -2.483845081685 -1.239614058089 -0.583232077523 12.000000000000 C 2.483845103487 1.239617930275 0.583221490715 12.000000000000 C -0.022681172810 -1.309084607380 -0.516371251896 12.000000000000 C 0.022680885193 1.309082728977 0.516373990741 12.000000000000 C -2.436999411119 1.382624948913 0.451175502131 12.000000000000 C 2.436999546990 -1.382628080441 -0.451168706720 12.000000000000 C -3.674783074924 -0.567380645545 -0.364108671728 12.000000000000 C 3.674782984069 0.567381627347 0.364106466234 12.000000000000 C -1.234391605684 -0.642206928090 -0.300143564984 12.000000000000 C 1.234391285146 0.642204654182 0.300147788461 12.000000000000 C -1.212112506644 0.712470079590 0.234158693367 12.000000000000 C 1.212112514333 -0.712471451742 -0.234157035358 12.000000000000 C -3.652119517901 0.783155371661 0.168603980827 12.000000000000 C 3.652118887454 -0.783163770719 -0.168582188908 12.000000000000 N -4.811221529252 1.495110591565 0.404565361985 14.003074004430 N 4.811222192925 -1.495108194743 -0.404570698052 14.003074004430 H -7.069721924178 -0.806927913812 -0.588415182648 1.007825032230 H 7.069721198586 0.806922722108 0.588431026092 1.007825032230 H -5.015646595980 -2.145313801569 -1.036834623526 1.007825032230 H 5.015646542623 2.145319724527 1.036820735092 1.007825032230 H -6.845275409646 1.500749580434 0.328923002590 1.007825032230 H 6.845274772865 -1.500760418688 -0.328893185103 1.007825032230 H -2.504771772714 -2.249483594904 -0.981704757585 1.007825032230 H 2.504771372128 2.249485504142 0.981698958817 1.007825032230 H -0.039154620875 -2.318586052242 -0.914541574582 1.007825032230 H 0.039154742186 2.318588243261 0.914533499122 1.007825032230 H -2.447480608821 2.391152159294 0.847914097549 1.007825032230 H 2.447481239974 -2.391154469396 -0.847909851265 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34416 B = 118.63081 C = 108.93163 [MHz] Nuclear repulsion = 1505.382851087382278 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5097 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.494 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021215441E-05. Reciprocal condition number of the overlap matrix is 7.9714395769E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071883381661 -8.79071e+02 1.88649e-05 @DF-RKS iter 1: -879.07114281492102 -4.23981e-04 2.31916e-06 DIIS @DF-RKS iter 2: -879.07114265135044 1.63571e-07 2.76522e-06 DIIS @DF-RKS iter 3: -879.07114340137207 -7.50022e-07 8.91745e-07 DIIS @DF-RKS iter 4: -879.07114348088226 -7.95102e-08 2.74683e-07 DIIS @DF-RKS iter 5: -879.07114348881964 -7.93739e-09 6.95008e-08 DIIS @DF-RKS iter 6: -879.07114348926666 -4.47017e-10 4.96258e-08 DIIS @DF-RKS iter 7: -879.07114348955611 -2.89447e-10 1.27183e-08 DIIS @DF-RKS iter 8: -879.07114348957373 -1.76215e-11 5.25152e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646641 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271631 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540123 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792412 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044038 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483523 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529756 258A 1.536294 259A 1.538575 260A 1.554749 261A 1.557421 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687689 273A 1.710494 274A 1.716131 275A 1.718711 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923217 302A 1.950790 303A 1.962820 304A 1.975017 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116251 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257208 329A 2.274468 330A 2.279336 331A 2.332709 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462474 341A 2.467424 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560193 348A 2.566665 349A 2.567686 350A 2.582162 351A 2.588612 352A 2.593527 353A 2.599501 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730890 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789099 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943855 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386423 409A 3.387736 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725235 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897291 455A 23.957102 456A 23.963443 457A 23.970158 458A 23.977349 459A 24.082905 460A 24.094957 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348957373 => Energetics <= Nuclear Repulsion Energy = 1505.3828510873822779 One-Electron Energy = -4176.8772376703418558 Two-Electron Energy = 1895.2547573103802279 DFT Exchange-Correlation Energy = -102.8315142169942362 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434895736147 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000121 0.0000113 -0.0000008 Dipole Y : -0.0000951 0.0000831 -0.0000120 Dipole Z : 0.0002299 -0.0002193 0.0000106 Magnitude : 0.0000160 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:27:03 2023 Module time: user time = 133.46 seconds = 2.22 minutes system time = 2.47 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 2289.56 seconds = 38.16 minutes system time = 52.61 seconds = 0.88 minutes total time = 614 seconds = 10.23 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:27:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938861619 -0.408952119251 -0.393850662086 12.000000000000 C 6.080939131008 0.408956042899 0.393842601058 12.000000000000 C -4.958978534952 -1.137607979038 -0.637836753951 12.000000000000 C 4.958978687777 1.137613201216 0.637824589481 12.000000000000 C -5.946693839169 0.918393261946 0.133968351684 12.000000000000 C 5.946694981228 -0.918384286688 -0.133989350034 12.000000000000 C -2.483845081685 -1.239614058089 -0.583232077523 12.000000000000 C 2.483845103487 1.239617930275 0.583221490715 12.000000000000 C -0.022681172810 -1.309084607380 -0.516371251896 12.000000000000 C 0.022680885193 1.309082728977 0.516373990741 12.000000000000 C -2.436999411119 1.382624948913 0.451175502131 12.000000000000 C 2.436999546990 -1.382628080441 -0.451168706720 12.000000000000 C -3.674783074924 -0.567380645545 -0.364108671728 12.000000000000 C 3.674782984069 0.567381627347 0.364106466234 12.000000000000 C -1.234391605684 -0.642206928090 -0.300143564984 12.000000000000 C 1.234391285146 0.642204654182 0.300147788461 12.000000000000 C -1.212112506644 0.712470079590 0.234158693367 12.000000000000 C 1.212112514333 -0.712471451742 -0.234157035358 12.000000000000 C -3.652119517901 0.783155371661 0.168603980827 12.000000000000 C 3.652118887454 -0.783163770719 -0.168582188908 12.000000000000 N -4.811221529252 1.495110591565 0.404565361985 14.003074004430 N 4.811222192925 -1.495108194743 -0.404570698052 14.003074004430 H -7.069721924178 -0.806927913812 -0.588415182648 1.007825032230 H 7.069721198586 0.806922722108 0.588431026092 1.007825032230 H -5.015646595980 -2.145313801569 -1.036834623526 1.007825032230 H 5.015646542623 2.145319724527 1.036820735092 1.007825032230 H -6.845275409646 1.500749580434 0.328923002590 1.007825032230 H 6.845274772865 -1.500760418688 -0.328893185103 1.007825032230 H -2.504771772714 -2.249483594904 -0.981704757585 1.007825032230 H 2.504771372128 2.249485504142 0.981698958817 1.007825032230 H -0.039154620875 -2.318586052242 -0.914541574582 1.007825032230 H 0.039154742186 2.318588243261 0.914533499122 1.007825032230 H -2.447480608821 2.391152159294 0.847914097549 1.007825032230 H 2.447481239974 -2.391154469396 -0.847909851265 1.007825032230 Nuclear repulsion = 1505.382851087382278 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5097 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013614300 0.000144419170 0.000058108081 2 0.000013605182 -0.000144656306 -0.000057503630 3 0.000061238944 0.000069162190 0.000028467717 4 -0.000061266693 -0.000068905900 -0.000029055332 5 -0.000155973537 -0.000109246536 -0.000055255424 6 0.000156324345 0.000112051704 0.000048378535 7 0.000002338871 0.000234840162 0.000092161101 8 -0.000002202492 -0.000233918546 -0.000094418767 9 -0.000021941579 0.000209407238 0.000081040207 10 0.000021725001 -0.000209691615 -0.000080294458 11 0.000113885599 -0.000225109163 -0.000084943213 12 -0.000113669758 0.000225750515 0.000083312526 13 0.000075696624 -0.000413435601 -0.000160802223 14 -0.000075783267 0.000413732500 0.000160253265 15 -0.000001719635 -0.000395830830 -0.000154576993 16 0.000001643655 0.000395454416 0.000156152776 17 -0.000070615008 0.000396433957 0.000150674777 18 0.000070727671 -0.000395666060 -0.000152096988 19 -0.000206207037 0.000412126906 0.000160184422 20 0.000205887627 -0.000414806499 -0.000152507109 21 0.000271212922 -0.000084387912 -0.000023530397 22 -0.000271110000 0.000084943740 0.000021586443 23 0.000019368734 -0.000025820300 -0.000008787159 24 -0.000019404793 0.000025383243 0.000009881486 25 -0.000012121220 -0.000031324872 -0.000013069330 26 0.000012125016 0.000031340047 0.000012843932 27 0.000005664916 -0.000007971145 -0.000000357025 28 -0.000005799873 0.000006575256 0.000003869402 29 -0.000014113943 -0.000044723585 -0.000017627251 30 0.000014084300 0.000044210711 0.000018383906 31 0.000002448075 -0.000031808277 -0.000012831091 32 -0.000002431140 0.000031734095 0.000012335661 33 -0.000026203378 0.000045632729 0.000016775109 34 0.000026200277 -0.000045893046 -0.000016759081 *** tstop() called on red465.cluster.local at Wed Feb 15 19:27:22 2023 Module time: user time = 66.45 seconds = 1.11 minutes system time = 1.59 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 2356.02 seconds = 39.27 minutes system time = 54.20 seconds = 0.90 minutes total time = 633 seconds = 10.55 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49130903 -0.77280750 -0.74426989 6.000000 12.000000 11.49130954 0.77281492 0.74425465 6.000000 12.000000 -9.37111129 -2.14976752 -1.20533678 6.000000 12.000000 9.37111158 2.14977739 1.20531379 6.000000 12.000000 -11.23762271 1.73551174 0.25316349 6.000000 12.000000 11.23762487 -1.73549478 -0.25320318 6.000000 12.000000 -4.69378694 -2.34253107 -1.10214889 6.000000 12.000000 4.69378698 2.34253839 1.10212889 6.000000 12.000000 -0.04286120 -2.47381138 -0.97580025 6.000000 12.000000 0.04286066 2.47380783 0.97580542 6.000000 12.000000 -4.60526145 2.61278249 0.85259813 6.000000 12.000000 4.60526171 -2.61278841 -0.85258529 6.000000 12.000000 -6.94433358 -1.07219403 -0.68806567 6.000000 12.000000 6.94433341 1.07219588 0.68806150 6.000000 12.000000 -2.33266207 -1.21359521 -0.56718914 6.000000 12.000000 2.33266146 1.21359091 0.56719712 6.000000 12.000000 -2.29056067 1.34637332 0.44249580 6.000000 12.000000 2.29056069 -1.34637592 -0.44249267 6.000000 12.000000 -6.90150567 1.47994917 0.31861535 6.000000 12.000000 6.90150447 -1.47996504 -0.31857417 7.000000 14.003074 -9.09189102 2.82534955 0.76451773 7.000000 14.003074 9.09189227 -2.82534502 -0.76452782 1.000000 1.007825 -13.35983822 -1.52487276 -1.11194354 1.000000 1.007825 13.35983685 1.52486295 1.11197348 1.000000 1.007825 -9.47819841 -4.05405554 -1.95933348 1.000000 1.007825 9.47819831 4.05406673 1.95930723 1.000000 1.007825 -12.93569578 2.83600569 0.62157439 1.000000 1.007825 12.93569457 -2.83602617 -0.62151804 1.000000 1.007825 -4.73333266 -4.25090792 -1.85515313 1.000000 1.007825 4.73333190 4.25091153 1.85514217 1.000000 1.007825 -0.07399151 -4.38149264 -1.72823311 1.000000 1.007825 0.07399174 4.38149678 1.72821785 1.000000 1.007825 -4.62506805 4.51862271 1.60232542 1.000000 1.007825 4.62506924 -4.51862707 -1.60231740 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711253 1.434734 R(1,23) = 2.047483 1.083481 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083481 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671252 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670171 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497842 B(1,3,25) = 2.118112 121.358854 B(1,5,21) = 2.174707 124.601526 B(1,5,27) = 2.075627 118.924667 B(2,4,14) = 2.085631 119.497845 B(2,4,26) = 2.118112 121.358851 B(2,6,22) = 2.174707 124.601528 B(2,6,28) = 2.075627 118.924669 B(3,1,5) = 2.076618 118.981473 B(3,1,23) = 2.122221 121.594326 B(3,13,7) = 2.150521 123.215798 B(3,13,19) = 2.042792 117.043332 B(4,2,6) = 2.076618 118.981471 B(4,2,24) = 2.122221 121.594327 B(4,14,8) = 2.150521 123.215803 B(4,14,20) = 2.042791 117.043330 B(5,1,23) = 2.084346 119.424201 B(5,21,19) = 2.058104 117.920692 B(6,2,24) = 2.084346 119.424201 B(6,22,20) = 2.058104 117.920684 B(7,13,19) = 2.089872 119.740870 B(7,15,9) = 2.132723 122.196012 B(7,15,17) = 2.071559 118.691599 B(8,14,20) = 2.089872 119.740867 B(8,16,10) = 2.132723 122.196004 B(8,16,18) = 2.071559 118.691604 B(9,15,17) = 2.078903 119.112389 B(9,18,12) = 2.131121 122.104240 B(9,18,16) = 2.075779 118.933361 B(10,16,18) = 2.078903 119.112392 B(10,17,11) = 2.131121 122.104222 B(10,17,15) = 2.075779 118.933372 B(11,17,15) = 2.076286 118.962406 B(11,19,13) = 2.084559 119.436440 B(11,19,21) = 2.070108 118.608424 B(12,18,16) = 2.076286 118.962400 B(12,20,14) = 2.084559 119.436450 B(12,20,22) = 2.070107 118.608408 B(13,3,25) = 2.079443 119.143305 B(13,7,15) = 2.121441 121.549640 B(13,7,29) = 2.086207 119.530829 B(13,19,21) = 2.128519 121.955136 B(14,4,26) = 2.079443 119.143304 B(14,8,16) = 2.121441 121.549643 B(14,8,30) = 2.086206 119.530824 B(14,20,22) = 2.128519 121.955141 B(15,7,29) = 2.075537 118.919532 B(15,9,18) = 2.128503 121.954241 B(15,9,31) = 2.079022 119.119173 B(16,8,30) = 2.075537 118.919534 B(16,10,17) = 2.128503 121.954246 B(16,10,32) = 2.079022 119.119166 B(17,10,32) = 2.075661 118.926588 B(17,11,19) = 2.122653 121.619047 B(17,11,33) = 2.101270 120.393920 B(18,9,31) = 2.075660 118.926586 B(18,12,20) = 2.122653 121.619036 B(18,12,34) = 2.101270 120.393926 B(19,11,33) = 2.059262 117.987033 B(20,12,34) = 2.059262 117.987038 B(21,5,27) = 2.032851 116.473807 B(22,6,28) = 2.032851 116.473803 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000032 -0.001857 D(3,1,5,27) = 3.141620 180.001587 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000015 -0.000839 D(3,13,19,11) = 3.141614 180.001211 D(3,13,19,21) = -0.000022 -0.001245 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141619 180.001488 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000015 -0.000852 D(5,1,3,13) = 0.000024 0.001353 D(5,1,3,25) = 3.141608 180.000890 D(5,21,19,11) = 3.141565 179.998428 D(5,21,19,13) = 0.000015 0.000864 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000015 0.000887 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000024 0.001379 D(7,13,19,21) = 3.141574 179.998924 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000015 0.000858 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141578 179.999171 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000018 0.001029 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141612 180.001116 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000016 -0.000890 D(13,19,11,33) = 3.141572 179.998800 D(14,4,2,24) = 3.141609 180.000962 D(14,8,16,18) = -0.000016 -0.000938 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141619 180.001484 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141607 180.000828 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141575 179.998981 D(19,21,5,27) = 3.141546 179.997329 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141560 179.998113 D(21,5,1,23) = 3.141564 179.998374 D(21,19,11,33) = 0.000020 0.001173 D(22,6,2,24) = 3.141577 179.999093 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000032 0.001818 D(24,2,4,26) = 0.000014 0.000830 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49784 -0.00000 -0.00961 119.48823 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00962 119.48822 B(2,4,26) 121.35885 0.00000 0.02012 121.37897 B(2,6,22) 124.60153 0.00000 0.01330 124.61482 B(2,6,28) 118.92467 -0.00000 -0.01557 118.90910 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97044 B(3,1,23) 121.59433 0.00000 0.02919 121.62351 B(3,13,7) 123.21580 -0.00001 -0.02818 123.18762 B(3,13,19) 117.04333 0.00001 0.02540 117.06873 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21580 -0.00001 -0.02818 123.18762 B(4,14,20) 117.04333 0.00001 0.02540 117.06873 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40604 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91220 B(6,2,24) 119.42420 -0.00000 -0.01816 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74087 0.00000 0.00278 119.74365 B(7,15,9) 122.19601 -0.00000 -0.02146 122.17455 B(7,15,17) 118.69160 0.00000 0.01079 118.70238 B(8,14,20) 119.74087 0.00000 0.00278 119.74365 B(8,16,10) 122.19600 -0.00000 -0.02146 122.17454 B(8,16,18) 118.69160 0.00000 0.01078 118.70239 B(9,15,17) 119.11239 0.00000 0.01068 119.12307 B(9,18,12) 122.10424 -0.00000 -0.01609 122.08815 B(9,18,16) 118.93336 0.00000 0.01035 118.94371 B(10,16,18) 119.11239 0.00000 0.01068 119.12307 B(10,17,11) 122.10422 -0.00000 -0.01607 122.08815 B(10,17,15) 118.93337 0.00000 0.01034 118.94371 B(11,17,15) 118.96241 0.00000 0.00573 118.96814 B(11,19,13) 119.43644 0.00000 0.02164 119.45808 B(11,19,21) 118.60842 -0.00000 -0.01208 118.59634 B(12,18,16) 118.96240 0.00000 0.00574 118.96814 B(12,20,14) 119.43645 0.00000 0.02163 119.45808 B(12,20,22) 118.60841 -0.00000 -0.01207 118.59634 B(13,3,25) 119.14330 -0.00000 -0.01051 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01806 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00956 121.94558 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95514 -0.00000 -0.00957 121.94557 B(15,7,29) 118.91953 0.00000 -0.00387 118.91566 B(15,9,18) 121.95424 -0.00000 -0.02101 121.93323 B(15,9,31) 119.11917 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95425 -0.00000 -0.02103 121.93321 B(16,10,32) 119.11917 0.00000 0.01007 119.12924 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61905 -0.00000 -0.02288 121.59616 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01095 118.93754 B(18,12,20) 121.61904 -0.00000 -0.02287 121.59617 B(18,12,34) 120.39393 0.00000 -0.00333 120.39060 B(19,11,33) 117.98703 0.00000 0.02620 118.01324 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47381 -0.00000 0.00227 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00117 -0.00117 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00186 0.00000 0.00480 0.00294 D(3,1,5,27) 180.00159 -0.00000 -0.00466 179.99693 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00084 0.00000 0.00084 0.00000 D(3,13,19,11) 180.00121 -0.00000 -0.00258 179.99863 D(3,13,19,21) -0.00124 0.00000 0.00282 0.00157 D(4,2,6,22) 0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00149 -0.00000 -0.00365 179.99784 D(4,14,8,16) 180.00000 -0.00000 -0.00119 179.99881 D(4,14,8,30) -0.00000 0.00000 0.00109 0.00109 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00085 0.00000 0.00226 0.00141 D(5,1,3,13) 0.00135 -0.00000 -0.00363 -0.00228 D(5,1,3,25) 180.00089 -0.00000 -0.00190 179.99899 D(5,21,19,11) 179.99843 0.00000 0.00339 180.00182 D(5,21,19,13) 0.00086 -0.00000 -0.00196 -0.00109 D(6,2,4,14) -0.00000 -0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00089 -0.00000 -0.00229 -0.00140 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00138 -0.00000 -0.00326 -0.00188 D(7,13,19,21) 179.99892 0.00000 0.00214 180.00106 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00086 -0.00000 -0.00189 -0.00103 D(8,14,4,26) 0.00000 -0.00000 -0.00108 -0.00108 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 179.99917 0.00000 0.00229 180.00147 D(8,16,10,17) 180.00000 0.00000 0.00149 180.00149 D(8,16,10,32) -0.00000 0.00000 0.00086 0.00086 D(8,16,18,9) 180.00000 -0.00000 -0.00150 179.99850 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 -0.00089 179.99911 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00142 0.00142 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00119 0.00119 D(9,18,16,10) 0.00000 -0.00000 -0.00111 -0.00111 D(10,16,8,14) 180.00000 0.00000 0.00138 180.00138 D(10,16,8,30) 0.00000 -0.00000 -0.00088 -0.00088 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 -0.00105 179.99895 D(10,17,11,33) 0.00103 -0.00000 -0.00211 -0.00108 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00090 0.00090 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00112 -0.00000 -0.00334 179.99777 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00089 0.00000 0.00187 0.00098 D(13,19,11,33) 179.99880 0.00000 0.00221 180.00101 D(14,4,2,24) 180.00096 -0.00000 -0.00216 179.99880 D(14,8,16,18) -0.00094 0.00000 0.00273 0.00179 D(14,20,12,18) -0.00000 0.00000 0.00169 0.00169 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00132 0.00132 D(15,9,18,16) -0.00000 0.00000 0.00136 0.00136 D(15,17,10,16) 0.00000 -0.00000 -0.00123 -0.00123 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00125 -0.00125 D(16,18,9,31) 180.00000 0.00000 0.00104 180.00104 D(16,18,12,20) 0.00000 -0.00000 -0.00113 -0.00113 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00108 0.00108 D(17,11,19,21) 180.00148 -0.00000 -0.00335 179.99814 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00152 -0.00152 D(17,15,9,31) 180.00083 -0.00000 -0.00202 179.99881 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00102 179.99898 D(19,13,7,29) 179.99898 0.00000 0.00217 180.00115 D(19,21,5,27) 179.99733 0.00000 0.00738 180.00471 D(20,14,4,26) 180.00000 -0.00000 -0.00102 179.99898 D(20,14,8,30) 180.00000 0.00000 0.00103 180.00103 D(20,22,6,28) 179.99811 0.00000 0.00495 180.00306 D(21,5,1,23) 179.99837 0.00000 0.00452 180.00289 D(21,19,11,33) 0.00117 -0.00000 -0.00301 -0.00183 D(22,6,2,24) 179.99909 0.00000 0.00214 180.00123 D(22,20,12,34) 0.00000 -0.00000 -0.00158 -0.00158 D(23,1,3,25) 0.00000 -0.00000 -0.00096 -0.00096 D(23,1,5,27) 0.00182 -0.00000 -0.00494 -0.00312 D(24,2,4,26) 0.00083 -0.00000 -0.00083 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00147 -0.00147 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809189080 -0.4092158636 -0.3939443060 C 6.0809190541 0.4092146547 0.3939452070 C -4.9589528336 -1.1376811100 -0.6378395566 C 4.9589524729 1.1376724014 0.6378607159 C -5.9465603582 0.9183675277 0.1340112965 C 5.9465590413 -0.9183780962 -0.1339865520 C -2.4839110034 -1.2395386042 -0.5832159263 C 2.4839102832 1.2395296594 0.5832397602 C -0.0227605895 -1.3091465433 -0.5163872599 C 0.0227603314 1.3091441483 0.5163952523 C -2.4369961252 1.3828249350 0.4512325530 C 2.4369958341 -1.3828234447 -0.4512353468 C -3.6748245219 -0.5670309345 -0.3639782628 C 3.6748243606 0.5670271248 0.3639879289 C -1.2343962982 -0.6419211716 -0.3000427980 C 1.2343962324 0.6419202460 0.3000463671 C -1.2120271209 0.7123626982 0.2341251295 C 1.2120267858 -0.7123648724 -0.2341183532 C -3.6519561055 0.7831020319 0.1685400633 C 3.6519569076 -0.7830910359 -0.1685680959 N -4.8113661032 1.4951948275 0.4045942154 N 4.8113653875 -1.4951970399 -0.4045895402 H -7.0698807671 -0.8068336423 -0.5884103439 H 7.0698827499 0.8068492132 0.5883677757 H -5.0150962695 -2.1453649921 -1.0368034131 H 5.0150964197 2.1453577331 1.0368212119 H -6.8452665856 1.5005822211 0.3288095765 H 6.8452687938 -1.5005548552 -0.3288820318 H -2.5046306559 -2.2493371780 -0.9816586508 H 2.5046303259 2.2493305666 0.9816773807 H -0.0393179533 -2.3185988749 -0.9145181611 H 0.0393174200 2.3185932328 0.9145352229 H -2.4472334262 2.3912648005 0.8479521977 H 2.4472332251 -2.3912597634 -0.8479632562 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938861619 -0.408952119251 -0.393850662086 C 6.080939131008 0.408956042899 0.393842601058 C -4.958978534952 -1.137607979038 -0.637836753951 C 4.958978687777 1.137613201216 0.637824589481 C -5.946693839169 0.918393261946 0.133968351684 C 5.946694981228 -0.918384286688 -0.133989350034 C -2.483845081685 -1.239614058089 -0.583232077523 C 2.483845103487 1.239617930275 0.583221490715 C -0.022681172810 -1.309084607380 -0.516371251896 C 0.022680885193 1.309082728977 0.516373990741 C -2.436999411119 1.382624948913 0.451175502131 C 2.436999546990 -1.382628080441 -0.451168706720 C -3.674783074924 -0.567380645545 -0.364108671728 C 3.674782984069 0.567381627347 0.364106466234 C -1.234391605684 -0.642206928090 -0.300143564984 C 1.234391285146 0.642204654182 0.300147788461 C -1.212112506644 0.712470079590 0.234158693367 C 1.212112514333 -0.712471451742 -0.234157035358 C -3.652119517901 0.783155371661 0.168603980827 C 3.652118887454 -0.783163770719 -0.168582188908 N -4.811221529252 1.495110591565 0.404565361985 N 4.811222192925 -1.495108194743 -0.404570698052 H -7.069721924178 -0.806927913812 -0.588415182648 H 7.069721198586 0.806922722108 0.588431026092 H -5.015646595980 -2.145313801569 -1.036834623526 H 5.015646542623 2.145319724527 1.036820735092 H -6.845275409646 1.500749580434 0.328923002590 H 6.845274772865 -1.500760418688 -0.328893185103 H -2.504771772714 -2.249483594904 -0.981704757585 H 2.504771372128 2.249485504142 0.981698958817 H -0.039154620875 -2.318586052242 -0.914541574582 H 0.039154742186 2.318588243261 0.914533499122 H -2.447480608821 2.391152159294 0.847914097549 H 2.447481239974 -2.391154469396 -0.847909851265 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:27:24 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405080 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183558 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924802 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475636 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343516 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458127 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961627 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238102 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546372 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612451 -4.90661e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341863 -1.07294e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705467 -3.63605e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952588 -2.47121e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958818 -6.23004e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960819 -2.00089e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960819 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267844643 Two-Electron Energy = 1901.0678369337251752 DFT Exchange-Correlation Energy = -102.8686922831108177 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196081917 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:28:16 2023 Module time: user time = 199.77 seconds = 3.33 minutes system time = 3.41 seconds = 0.06 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 2563.86 seconds = 42.73 minutes system time = 57.83 seconds = 0.96 minutes total time = 687 seconds = 11.45 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:28:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931770948 0.029149170867 0.010945018752 2 0.013931987795 -0.029149010822 -0.010945487411 3 0.038897040382 -0.008764295575 -0.001961942987 4 -0.038896982679 0.008764172838 0.001962271474 5 -0.059546908164 -0.014778188657 -0.008099510258 6 0.059547400262 0.014778164852 0.008099357562 7 0.010417197554 -0.006575713472 -0.002190701235 8 -0.010417190553 0.006575686560 0.002190534761 9 -0.000047434415 -0.006447623474 -0.002540865806 10 0.000047073890 0.006447645904 0.002540827415 11 0.010869151772 0.001240368221 0.000904284427 12 -0.010868612426 -0.001240271423 -0.000904521954 13 -0.023390879267 0.030943617270 0.011289632196 14 0.023390801545 -0.030943782816 -0.011289889203 15 -0.004067048861 0.032753307835 0.012742172742 16 0.004066976705 -0.032753622751 -0.012742273318 17 -0.003172706186 -0.030825673231 -0.012260218863 18 0.003172686131 0.030825488962 0.012260261598 19 0.007458423279 -0.018424614023 -0.006969363623 20 -0.007458616093 0.018424054336 0.006969737272 21 0.047727679378 -0.011637240323 -0.002755326400 22 -0.047728169951 0.011637331347 0.002755234566 23 0.001182918354 0.000993792838 0.000436702308 24 -0.001182947531 -0.000993864029 -0.000436589890 25 -0.002021270585 0.000623941869 0.000168302883 26 0.002021308084 -0.000623714494 -0.000168240026 27 -0.002352336993 -0.006380274655 -0.002602424782 28 0.002352220823 0.006380334809 0.002602639314 29 -0.000504752587 -0.000201003345 -0.000098473584 30 0.000504759017 0.000201401529 0.000098625245 31 -0.000247974581 -0.000755204607 -0.000306865481 32 0.000247974715 0.000755390543 0.000306961830 33 0.001996947995 0.001066101150 0.000496285885 34 -0.001996945760 -0.001065873996 -0.000496155450 *** tstop() called on red465.cluster.local at Wed Feb 15 19:28:35 2023 Module time: user time = 66.48 seconds = 1.11 minutes system time = 1.54 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 2630.35 seconds = 43.84 minutes system time = 59.37 seconds = 0.99 minutes total time = 706 seconds = 11.77 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04937 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97759 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68810 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51467 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65096 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719359417 -0.4024799545 -0.3909503807 C 6.0719357158 0.4024789942 0.3909519633 C -4.9416716590 -1.1359136467 -0.6364972115 C 4.9416714953 1.1359127762 0.6364987072 C -5.9451897564 0.9113971342 0.1312919175 C 5.9451896969 -0.9113974426 -0.1312917849 C -2.4779874390 -1.2440163749 -0.5847467062 C 2.4779876734 1.2440160375 0.5847478201 C -0.0217377037 -1.3133296234 -0.5180067176 C 0.0217380563 1.3133303384 0.5180064439 C -2.4325604600 1.3892814692 0.4539541109 C 2.4325602705 -1.3892807883 -0.4539550316 C -3.6761521218 -0.5606750155 -0.3615258514 C 3.6761520803 0.5606747259 0.3615264075 C -1.2354485533 -0.6393057104 -0.2990495558 C 1.2354487892 0.6393064526 0.2990496265 C -1.2145714906 0.7096625834 0.2329578726 C 1.2145715749 -0.7096615722 -0.2329582005 C -3.6544844975 0.7854207581 0.1693792409 C 3.6544845022 -0.7854201056 -0.1693808733 N -4.7977197757 1.4923052871 0.4039751913 N 4.7977196536 -1.4923049744 -0.4039768772 H -7.0509544683 -0.8224169089 -0.5937980414 H 7.0509542408 0.8224159522 0.5937995230 H -5.0153069886 -2.1413934643 -1.0352618249 H 5.0153069249 2.1413918237 1.0352648378 H -6.8299315538 1.5053410860 0.3313063886 H 6.8299315070 -1.5053399332 -0.3313102216 H -2.5022746065 -2.2524578998 -0.9827889062 H 2.5022751828 2.2524569119 0.9827905500 H -0.0384335140 -2.3213740500 -0.9156022869 H 0.0384338483 2.3213743377 0.9156019095 H -2.4358490503 2.3967028159 0.8505388445 H 2.4358483684 -2.3967020194 -0.8505408833 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935941697 -0.402479954529 -0.390950380691 C 6.071935715756 0.402478994152 0.390951963274 C -4.941671658993 -1.135913646686 -0.636497211546 C 4.941671495316 1.135912776199 0.636498707166 C -5.945189756380 0.911397134157 0.131291917540 C 5.945189696886 -0.911397442649 -0.131291784870 C -2.477987438998 -1.244016374881 -0.584746706247 C 2.477987673361 1.244016037538 0.584747820104 C -0.021737703715 -1.313329623431 -0.518006717558 C 0.021738056258 1.313330338364 0.518006443929 C -2.432560459987 1.389281469243 0.453954110873 C 2.432560270453 -1.389280788334 -0.453955031563 C -3.676152121838 -0.560675015525 -0.361525851395 C 3.676152080342 0.560674725864 0.361526407549 C -1.235448553317 -0.639305710362 -0.299049555846 C 1.235448789158 0.639306452584 0.299049626463 C -1.214571490631 0.709662583410 0.232957872616 C 1.214571574886 -0.709661572170 -0.232958200547 C -3.654484497527 0.785420758147 0.169379240949 C 3.654484502190 -0.785420105570 -0.169380873289 N -4.797719775707 1.492305287118 0.403975191320 N 4.797719653563 -1.492304974357 -0.403976877198 H -7.050954468333 -0.822416908926 -0.593798041449 H 7.050954240753 0.822415952208 0.593799522971 H -5.015306988622 -2.141393464331 -1.035261824905 H 5.015306924860 2.141391823679 1.035264837793 H -6.829931553751 1.505341086012 0.331306388593 H 6.829931507027 -1.505339933157 -0.331310221591 H -2.502274606546 -2.252457899785 -0.982788906154 H 2.502275182815 2.252456911874 0.982790549971 H -0.038433513977 -2.321374050031 -0.915602286945 H 0.038433848304 2.321374337721 0.915601909471 H -2.435849050297 2.396702815874 0.850538844510 H 2.435848368386 -2.396702019421 -0.850540883300 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:28:37 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935941697 -0.402479954529 -0.390950380691 12.000000000000 C 6.071935715756 0.402478994152 0.390951963274 12.000000000000 C -4.941671658993 -1.135913646686 -0.636497211546 12.000000000000 C 4.941671495316 1.135912776199 0.636498707166 12.000000000000 C -5.945189756380 0.911397134157 0.131291917540 12.000000000000 C 5.945189696886 -0.911397442649 -0.131291784870 12.000000000000 C -2.477987438998 -1.244016374881 -0.584746706247 12.000000000000 C 2.477987673361 1.244016037538 0.584747820104 12.000000000000 C -0.021737703715 -1.313329623431 -0.518006717558 12.000000000000 C 0.021738056258 1.313330338364 0.518006443929 12.000000000000 C -2.432560459987 1.389281469243 0.453954110873 12.000000000000 C 2.432560270453 -1.389280788334 -0.453955031563 12.000000000000 C -3.676152121838 -0.560675015525 -0.361525851395 12.000000000000 C 3.676152080342 0.560674725864 0.361526407549 12.000000000000 C -1.235448553317 -0.639305710362 -0.299049555846 12.000000000000 C 1.235448789158 0.639306452584 0.299049626463 12.000000000000 C -1.214571490631 0.709662583410 0.232957872616 12.000000000000 C 1.214571574886 -0.709661572170 -0.232958200547 12.000000000000 C -3.654484497527 0.785420758147 0.169379240949 12.000000000000 C 3.654484502190 -0.785420105570 -0.169380873289 12.000000000000 N -4.797719775707 1.492305287118 0.403975191320 14.003074004430 N 4.797719653563 -1.492304974357 -0.403976877198 14.003074004430 H -7.050954468333 -0.822416908926 -0.593798041449 1.007825032230 H 7.050954240753 0.822415952208 0.593799522971 1.007825032230 H -5.015306988622 -2.141393464331 -1.035261824905 1.007825032230 H 5.015306924860 2.141391823679 1.035264837793 1.007825032230 H -6.829931553751 1.505341086012 0.331306388593 1.007825032230 H 6.829931507027 -1.505339933157 -0.331310221591 1.007825032230 H -2.502274606546 -2.252457899785 -0.982788906154 1.007825032230 H 2.502275182815 2.252456911874 0.982790549971 1.007825032230 H -0.038433513977 -2.321374050031 -0.915602286945 1.007825032230 H 0.038433848304 2.321374337721 0.915601909471 1.007825032230 H -2.435849050297 2.396702815874 0.850538844510 1.007825032230 H 2.435848368386 -2.396702019421 -0.850540883300 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26948 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666239583730885 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778059837E-05. Reciprocal condition number of the overlap matrix is 8.2336436521E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829255692562 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134417070 -1.73388e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606275493005 9.56859e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025302857 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612121862 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592160777 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746119380 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793280228 -4.71608e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798134224 -4.85400e-08 1.92910e-07 DIIS @DF-RKS iter 9: -879.06931798593416 -4.59193e-09 7.74466e-08 DIIS @DF-RKS iter 10: -879.06931798660469 -6.70525e-10 1.81156e-08 DIIS @DF-RKS iter 11: -879.06931798663823 -3.35376e-11 8.36223e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384813 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643000 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798663823 => Energetics <= Nuclear Repulsion Energy = 1506.6662395837308850 One-Electron Energy = -4179.4616564172038125 Two-Electron Energy = 1896.5642796971928874 DFT Exchange-Correlation Energy = -102.8381808503584551 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179866382252 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000006 0.0000008 0.0000002 Dipole Y : 0.0000052 0.0000133 0.0000186 Dipole Z : 0.0000098 -0.0000021 0.0000076 Magnitude : 0.0000201 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:29:20 2023 Module time: user time = 166.13 seconds = 2.77 minutes system time = 2.71 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 2802.24 seconds = 46.70 minutes system time = 62.23 seconds = 1.04 minutes total time = 751 seconds = 12.52 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:29:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935941697 -0.402479954529 -0.390950380691 12.000000000000 C 6.071935715756 0.402478994152 0.390951963274 12.000000000000 C -4.941671658993 -1.135913646686 -0.636497211546 12.000000000000 C 4.941671495316 1.135912776199 0.636498707166 12.000000000000 C -5.945189756380 0.911397134157 0.131291917540 12.000000000000 C 5.945189696886 -0.911397442649 -0.131291784870 12.000000000000 C -2.477987438998 -1.244016374881 -0.584746706247 12.000000000000 C 2.477987673361 1.244016037538 0.584747820104 12.000000000000 C -0.021737703715 -1.313329623431 -0.518006717558 12.000000000000 C 0.021738056258 1.313330338364 0.518006443929 12.000000000000 C -2.432560459987 1.389281469243 0.453954110873 12.000000000000 C 2.432560270453 -1.389280788334 -0.453955031563 12.000000000000 C -3.676152121838 -0.560675015525 -0.361525851395 12.000000000000 C 3.676152080342 0.560674725864 0.361526407549 12.000000000000 C -1.235448553317 -0.639305710362 -0.299049555846 12.000000000000 C 1.235448789158 0.639306452584 0.299049626463 12.000000000000 C -1.214571490631 0.709662583410 0.232957872616 12.000000000000 C 1.214571574886 -0.709661572170 -0.232958200547 12.000000000000 C -3.654484497527 0.785420758147 0.169379240949 12.000000000000 C 3.654484502190 -0.785420105570 -0.169380873289 12.000000000000 N -4.797719775707 1.492305287118 0.403975191320 14.003074004430 N 4.797719653563 -1.492304974357 -0.403976877198 14.003074004430 H -7.050954468333 -0.822416908926 -0.593798041449 1.007825032230 H 7.050954240753 0.822415952208 0.593799522971 1.007825032230 H -5.015306988622 -2.141393464331 -1.035261824905 1.007825032230 H 5.015306924860 2.141391823679 1.035264837793 1.007825032230 H -6.829931553751 1.505341086012 0.331306388593 1.007825032230 H 6.829931507027 -1.505339933157 -0.331310221591 1.007825032230 H -2.502274606546 -2.252457899785 -0.982788906154 1.007825032230 H 2.502275182815 2.252456911874 0.982790549971 1.007825032230 H -0.038433513977 -2.321374050031 -0.915602286945 1.007825032230 H 0.038433848304 2.321374337721 0.915601909471 1.007825032230 H -2.435849050297 2.396702815874 0.850538844510 1.007825032230 H 2.435848368386 -2.396702019421 -0.850540883300 1.007825032230 Nuclear repulsion = 1506.666239583730885 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154593662 0.011046100623 0.004267315104 2 0.002154589803 -0.011046150194 -0.004267292883 3 0.013043521357 -0.003799142527 -0.000996779290 4 -0.013043560034 0.003799197536 0.000996664037 5 -0.010166094207 -0.009697835330 -0.004207717844 6 0.010166145019 0.009697683055 0.004208092449 7 0.006407339404 -0.007516953630 -0.002714742172 8 -0.006407298421 0.007516933688 0.002714849537 9 0.000206188908 -0.006620215252 -0.002599057269 10 -0.000206011324 0.006620293134 0.002599085693 11 0.002647916053 0.005670820037 0.002334647787 12 -0.002648028844 -0.005670834814 -0.002334470491 13 -0.013478288201 0.007840218255 0.002571475865 14 0.013478335002 -0.007840281124 -0.002571407651 15 -0.003246506300 0.008134889544 0.003079109521 16 0.003246585082 -0.008135015409 -0.003079215119 17 -0.003099340105 -0.008133863212 -0.003321668794 18 0.003099238821 0.008133740348 0.003321611036 19 -0.010723981540 -0.001691940795 -0.001077184724 20 0.010723984699 0.001691885222 0.001076752653 21 0.015615050016 -0.000148328895 0.000539395994 22 -0.015615150535 0.000148381949 -0.000539332014 23 0.000405497925 -0.001874016065 -0.000722483201 24 -0.000405507820 0.001874035460 0.000722437444 25 -0.001732559202 0.000504670291 0.000132446560 26 0.001732564208 -0.000504649780 -0.000132393864 27 0.002719969839 -0.000120935462 0.000056356517 28 -0.002719990957 0.000121032767 -0.000056544150 29 -0.000110219619 0.000374049194 0.000143059488 30 0.000110215731 -0.000373977826 -0.000143057962 31 0.000008573313 0.000540486446 0.000213166387 32 -0.000008575863 -0.000540394629 -0.000213131394 33 0.000483774936 -0.000301006189 -0.000100032810 34 -0.000483783361 0.000301123556 0.000100045417 *** tstop() called on red465.cluster.local at Wed Feb 15 19:29:39 2023 Module time: user time = 67.04 seconds = 1.12 minutes system time = 1.51 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 2869.29 seconds = 47.82 minutes system time = 63.74 seconds = 1.06 minutes total time = 770 seconds = 12.83 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429598 -0.76057689 -0.73878915 6.000000 12.000000 11.47429555 0.76057507 0.73879214 6.000000 12.000000 -9.33840604 -2.14656569 -1.20280541 6.000000 12.000000 9.33840573 2.14656405 1.20280824 6.000000 12.000000 -11.23478040 1.72229098 0.24810577 6.000000 12.000000 11.23478029 -1.72229156 -0.24810552 6.000000 12.000000 -4.68271760 -2.35085024 -1.10501113 6.000000 12.000000 4.68271804 2.35084961 1.10501323 6.000000 12.000000 -0.04107831 -2.48183330 -0.97889083 6.000000 12.000000 0.04107897 2.48183465 0.97889031 6.000000 12.000000 -4.59687305 2.62536149 0.85784894 6.000000 12.000000 4.59687269 -2.62536020 -0.85785068 6.000000 12.000000 -6.94692071 -1.05952222 -0.68318485 6.000000 12.000000 6.94692063 1.05952168 0.68318590 6.000000 12.000000 -2.33465941 -1.20811270 -0.56512176 6.000000 12.000000 2.33465985 1.20811411 0.56512189 6.000000 12.000000 -2.29520748 1.34106792 0.44022658 6.000000 12.000000 2.29520764 -1.34106601 -0.44022720 6.000000 12.000000 -6.90597483 1.48423013 0.32008038 6.000000 12.000000 6.90597484 -1.48422889 -0.32008346 7.000000 14.003074 -9.06637640 2.82004829 0.76340247 7.000000 14.003074 9.06637617 -2.82004770 -0.76340566 1.000000 1.007825 -13.32437287 -1.55414272 -1.12211567 1.000000 1.007825 13.32437244 1.55414091 1.12211847 1.000000 1.007825 -9.47755664 -4.04664717 -1.95636132 1.000000 1.007825 9.47755652 4.04664407 1.95636701 1.000000 1.007825 -12.90670009 2.84468238 0.62607834 1.000000 1.007825 12.90670000 -2.84468020 -0.62608558 1.000000 1.007825 -4.72861370 -4.25652854 -1.85720187 1.000000 1.007825 4.72861479 4.25652667 1.85720498 1.000000 1.007825 -0.07262882 -4.38676119 -1.73023756 1.000000 1.007825 0.07262945 4.38676173 1.73023685 1.000000 1.007825 -4.60308759 4.52911193 1.60728548 1.000000 1.007825 4.60308630 -4.52911042 -1.60728933 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001937 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430497 B(3,13,19) = 2.051209 117.525595 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430490 B(4,14,20) = 2.051209 117.525591 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821207 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557253 B(7,15,17) = 2.077804 119.049374 B(8,14,20) = 2.095162 120.043918 B(8,16,10) = 2.121575 121.557279 B(8,16,18) = 2.077803 119.049357 B(9,15,17) = 2.083807 119.393373 B(9,18,12) = 2.118116 121.359117 B(9,18,16) = 2.079144 119.126200 B(10,16,18) = 2.083807 119.393363 B(10,17,11) = 2.118117 121.359156 B(10,17,15) = 2.079144 119.126178 B(11,17,15) = 2.085924 119.514666 B(11,19,13) = 2.084626 119.440289 B(11,19,21) = 2.066304 118.390486 B(12,18,16) = 2.085925 119.514683 B(12,20,14) = 2.084626 119.440277 B(12,20,22) = 2.066304 118.390485 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169225 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169238 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480434 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078114 B(17,11,33) = 2.103369 120.514171 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41251 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02857 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50705 120.94102 B(1,5,21) 124.27700 0.00007 0.33969 124.61669 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94102 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18388 B(3,13,7) 122.43050 0.00023 0.83930 123.26979 B(3,13,19) 117.52560 -0.00020 -0.62780 116.89779 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90953 121.18389 B(4,14,8) 122.43049 0.00023 0.83931 123.26980 B(4,14,20) 117.52559 -0.00020 -0.62781 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80412 B(5,21,19) 117.82121 0.00008 0.06364 117.88484 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88483 B(7,13,19) 120.04391 -0.00003 -0.21150 119.83241 B(7,15,9) 121.55725 0.00017 0.63629 122.19355 B(7,15,17) 119.04937 -0.00010 -0.35589 118.69349 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35588 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28041 119.11297 B(9,18,12) 121.35912 0.00019 0.68689 122.04601 B(9,18,16) 119.12620 -0.00004 -0.20494 118.92126 B(10,16,18) 119.39336 -0.00007 -0.28040 119.11296 B(10,17,11) 121.35916 0.00019 0.68687 122.04603 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92125 B(11,17,15) 119.51467 -0.00015 -0.48195 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22862 119.21167 B(11,19,21) 118.39049 0.00013 0.30510 118.69558 B(12,18,16) 119.51468 -0.00015 -0.48195 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22861 119.21166 B(12,20,22) 118.39049 0.00013 0.30509 118.69557 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07648 122.09275 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65825 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34502 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09276 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12307 B(15,9,18) 121.48043 0.00011 0.48533 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38508 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07811 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93792 B(18,12,20) 121.07810 0.00014 0.61970 121.69781 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87334 B(21,5,27) 115.58788 0.00008 0.35835 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821486725 -0.4064240490 -0.3928958580 C 6.0821484035 0.4064249060 0.3928958086 C -4.9584717102 -1.1368073607 -0.6374924307 C 4.9584711391 1.1368074377 0.6374930472 C -5.9486237935 0.9157148581 0.1328558643 C 5.9486243185 -0.9157127504 -0.1328590679 C -2.4829330146 -1.2413246471 -0.5838771388 C 2.4829328089 1.2413250565 0.5838749213 C -0.0215063132 -1.3099086294 -0.5166511016 C 0.0215064462 1.3099084067 0.5166500495 C -2.4381202178 1.3823562959 0.4510149328 C 2.4381206438 -1.3823561864 -0.4510159914 C -3.6768694215 -0.5682665891 -0.3645422590 C 3.6768691686 0.5682668429 0.3645417551 C -1.2349935941 -0.6433218202 -0.3006136521 C 1.2349935752 0.6433220117 0.3006127816 C -1.2139487273 0.7120245852 0.2339119857 C 1.2139489165 -0.7120243853 -0.2339128167 C -3.6573462838 0.7834320565 0.1684917570 C 3.6573465480 -0.7834327240 -0.1684895504 N -4.8125211329 1.4933128802 0.4038062738 N 4.8125217936 -1.4933121792 -0.4038074317 H -7.0681358297 -0.8107432661 -0.5898570663 H 7.0681352038 0.8107424354 0.5898622718 H -5.0234432623 -2.1435867038 -1.0364386648 H 5.0234423707 2.1435864632 1.0364394994 H -6.8416025474 1.5052441305 0.3308261316 H 6.8416028511 -1.5052458402 -0.3308190254 H -2.5067340360 -2.2503939068 -0.9821487789 H 2.5067338104 2.2503938593 0.9821462222 H -0.0374872717 -2.3188279695 -0.9145640992 H 0.0374873496 2.3188272566 0.9145626038 H -2.4488515447 2.3902396117 0.8474971463 H 2.4488520257 -2.3902400871 -0.8474981192 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148672547 -0.406424048967 -0.392895858045 C 6.082148403531 0.406424906040 0.392895808566 C -4.958471710185 -1.136807360654 -0.637492430666 C 4.958471139147 1.136807437712 0.637493047191 C -5.948623793476 0.915714858109 0.132855864306 C 5.948624318540 -0.915712750414 -0.132859067854 C -2.482933014643 -1.241324647067 -0.583877138786 C 2.482932808869 1.241325056522 0.583874921304 C -0.021506313177 -1.309908629441 -0.516651101602 C 0.021506446191 1.309908406699 0.516650049529 C -2.438120217849 1.382356295902 0.451014932828 C 2.438120643845 -1.382356186393 -0.451015991357 C -3.676869421451 -0.568266589066 -0.364542258959 C 3.676869168649 0.568266842867 0.364541755069 C -1.234993594103 -0.643321820244 -0.300613652104 C 1.234993575152 0.643322011748 0.300612781564 C -1.213948727305 0.712024585243 0.233911985702 C 1.213948916491 -0.712024385318 -0.233912816742 C -3.657346283781 0.783432056536 0.168491757042 C 3.657346548032 -0.783432723997 -0.168489550447 N -4.812521132896 1.493312880176 0.403806273769 N 4.812521793583 -1.493312179241 -0.403807431662 H -7.068135829675 -0.810743266053 -0.589857066274 H 7.068135203777 0.810742435371 0.589862271784 H -5.023443262323 -2.143586703816 -1.036438664768 H 5.023442370707 2.143586463244 1.036439499406 H -6.841602547388 1.505244130505 0.330826131575 H 6.841602851101 -1.505245840182 -0.330819025353 H -2.506734036002 -2.250393906820 -0.982148778914 H 2.506733810409 2.250393859339 0.982146222211 H -0.037487271745 -2.318827969543 -0.914564099202 H 0.037487349553 2.318827256601 0.914562603772 H -2.448851544719 2.390239611693 0.847497146286 H 2.448852025688 -2.390240087088 -0.847498119167 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:29:40 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148672547 -0.406424048967 -0.392895858045 12.000000000000 C 6.082148403531 0.406424906040 0.392895808566 12.000000000000 C -4.958471710185 -1.136807360654 -0.637492430666 12.000000000000 C 4.958471139147 1.136807437712 0.637493047191 12.000000000000 C -5.948623793476 0.915714858109 0.132855864306 12.000000000000 C 5.948624318540 -0.915712750414 -0.132859067854 12.000000000000 C -2.482933014643 -1.241324647067 -0.583877138786 12.000000000000 C 2.482932808869 1.241325056522 0.583874921304 12.000000000000 C -0.021506313177 -1.309908629441 -0.516651101602 12.000000000000 C 0.021506446191 1.309908406699 0.516650049529 12.000000000000 C -2.438120217849 1.382356295902 0.451014932828 12.000000000000 C 2.438120643845 -1.382356186393 -0.451015991357 12.000000000000 C -3.676869421451 -0.568266589066 -0.364542258959 12.000000000000 C 3.676869168649 0.568266842867 0.364541755069 12.000000000000 C -1.234993594103 -0.643321820244 -0.300613652104 12.000000000000 C 1.234993575152 0.643322011748 0.300612781564 12.000000000000 C -1.213948727305 0.712024585243 0.233911985702 12.000000000000 C 1.213948916491 -0.712024385318 -0.233912816742 12.000000000000 C -3.657346283781 0.783432056536 0.168491757042 12.000000000000 C 3.657346548032 -0.783432723997 -0.168489550447 12.000000000000 N -4.812521132896 1.493312880176 0.403806273769 14.003074004430 N 4.812521793583 -1.493312179241 -0.403807431662 14.003074004430 H -7.068135829675 -0.810743266053 -0.589857066274 1.007825032230 H 7.068135203777 0.810742435371 0.589862271784 1.007825032230 H -5.023443262323 -2.143586703816 -1.036438664768 1.007825032230 H 5.023442370707 2.143586463244 1.036439499406 1.007825032230 H -6.841602547388 1.505244130505 0.330826131575 1.007825032230 H 6.841602851101 -1.505245840182 -0.330819025353 1.007825032230 H -2.506734036002 -2.250393906820 -0.982148778914 1.007825032230 H 2.506733810409 2.250393859339 0.982146222211 1.007825032230 H -0.037487271745 -2.318827969543 -0.914564099202 1.007825032230 H 0.037487349553 2.318827256601 0.914562603772 1.007825032230 H -2.448851544719 2.390239611693 0.847497146286 1.007825032230 H 2.448852025688 -2.390240087088 -0.847498119167 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88784 B = 118.55789 C = 108.87377 [MHz] Nuclear repulsion = 1505.230842726382434 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699080 Total Blocks = 5104 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.479 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523383002E-05. Reciprocal condition number of the overlap matrix is 8.0510372087E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06955085752338 -8.79070e+02 2.25645e-04 @DF-RKS iter 1: -879.07086065765543 -1.30980e-03 3.42488e-05 DIIS @DF-RKS iter 2: -879.07072511594788 1.35542e-04 5.10297e-05 DIIS @DF-RKS iter 3: -879.07098929786912 -2.64182e-04 8.26114e-06 DIIS @DF-RKS iter 4: -879.07099615554637 -6.85768e-06 2.69653e-06 DIIS @DF-RKS iter 5: -879.07099692953750 -7.73991e-07 7.73856e-07 DIIS @DF-RKS iter 6: -879.07099700003857 -7.05011e-08 4.62627e-07 DIIS @DF-RKS iter 7: -879.07099702289088 -2.28523e-08 1.78805e-07 DIIS @DF-RKS iter 8: -879.07099702653863 -3.64776e-09 4.83050e-08 DIIS @DF-RKS iter 9: -879.07099702677522 -2.36582e-10 2.26926e-08 DIIS @DF-RKS iter 10: -879.07099702682763 -5.24096e-11 1.04312e-08 DIIS @DF-RKS iter 11: -879.07099702683968 -1.20508e-11 4.70407e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188695 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113747 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283220 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841612 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990287 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106598 223A 1.112226 224A 1.144557 225A 1.155841 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372284 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687197 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804276 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885302 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993561 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167884 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275539 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376399 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589248 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943716 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211969 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327870 405A 3.340288 406A 3.346007 407A 3.356049 408A 3.385185 409A 3.385732 410A 3.410749 411A 3.419693 412A 3.445960 413A 3.454983 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874646 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213087 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820469 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606494 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958602 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095816 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702683968 => Energetics <= Nuclear Repulsion Energy = 1505.2308427263824342 One-Electron Energy = -4176.5677048267789360 Two-Electron Energy = 1895.0983150784245481 DFT Exchange-Correlation Energy = -102.8324500048677663 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970268396773 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000100 0.0000096 -0.0000004 Dipole Y : -0.0000368 0.0000393 0.0000025 Dipole Z : 0.0000838 -0.0000789 0.0000048 Magnitude : 0.0000055 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:30:23 2023 Module time: user time = 165.21 seconds = 2.75 minutes system time = 2.84 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 3040.59 seconds = 50.68 minutes system time = 66.73 seconds = 1.11 minutes total time = 814 seconds = 13.57 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:30:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148672547 -0.406424048967 -0.392895858045 12.000000000000 C 6.082148403531 0.406424906040 0.392895808566 12.000000000000 C -4.958471710185 -1.136807360654 -0.637492430666 12.000000000000 C 4.958471139147 1.136807437712 0.637493047191 12.000000000000 C -5.948623793476 0.915714858109 0.132855864306 12.000000000000 C 5.948624318540 -0.915712750414 -0.132859067854 12.000000000000 C -2.482933014643 -1.241324647067 -0.583877138786 12.000000000000 C 2.482932808869 1.241325056522 0.583874921304 12.000000000000 C -0.021506313177 -1.309908629441 -0.516651101602 12.000000000000 C 0.021506446191 1.309908406699 0.516650049529 12.000000000000 C -2.438120217849 1.382356295902 0.451014932828 12.000000000000 C 2.438120643845 -1.382356186393 -0.451015991357 12.000000000000 C -3.676869421451 -0.568266589066 -0.364542258959 12.000000000000 C 3.676869168649 0.568266842867 0.364541755069 12.000000000000 C -1.234993594103 -0.643321820244 -0.300613652104 12.000000000000 C 1.234993575152 0.643322011748 0.300612781564 12.000000000000 C -1.213948727305 0.712024585243 0.233911985702 12.000000000000 C 1.213948916491 -0.712024385318 -0.233912816742 12.000000000000 C -3.657346283781 0.783432056536 0.168491757042 12.000000000000 C 3.657346548032 -0.783432723997 -0.168489550447 12.000000000000 N -4.812521132896 1.493312880176 0.403806273769 14.003074004430 N 4.812521793583 -1.493312179241 -0.403807431662 14.003074004430 H -7.068135829675 -0.810743266053 -0.589857066274 1.007825032230 H 7.068135203777 0.810742435371 0.589862271784 1.007825032230 H -5.023443262323 -2.143586703816 -1.036438664768 1.007825032230 H 5.023442370707 2.143586463244 1.036439499406 1.007825032230 H -6.841602547388 1.505244130505 0.330826131575 1.007825032230 H 6.841602851101 -1.505245840182 -0.330819025353 1.007825032230 H -2.506734036002 -2.250393906820 -0.982148778914 1.007825032230 H 2.506733810409 2.250393859339 0.982146222211 1.007825032230 H -0.037487271745 -2.318827969543 -0.914564099202 1.007825032230 H 0.037487349553 2.318827256601 0.914562603772 1.007825032230 H -2.448851544719 2.390239611693 0.847497146286 1.007825032230 H 2.448852025688 -2.390240087088 -0.847498119167 1.007825032230 Nuclear repulsion = 1505.230842726382434 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699080 Total Blocks = 5104 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000701007086 0.003730596158 0.001442401612 2 0.000700924557 -0.003730583613 -0.001442431365 3 0.002786544828 -0.000310348746 -0.000015396995 4 -0.002786631245 0.000310278918 0.000015624038 5 0.000006384902 -0.003598286475 -0.001418052648 6 -0.000006298073 0.003598871266 0.001416773836 7 0.002215002853 -0.001160850552 -0.000372429048 8 -0.002214925147 0.001160935093 0.000372204776 9 0.000100923526 -0.001025148249 -0.000399863368 10 -0.000100843671 0.001025164852 0.000399902494 11 0.002026606055 0.000879962353 0.000423646486 12 -0.002026554569 -0.000879632851 -0.000424027700 13 -0.002312465991 -0.000395105394 -0.000244355562 14 0.002312361950 0.000395286548 0.000244186950 15 -0.001043915472 -0.000104130786 -0.000080907737 16 0.001043846912 0.000104390883 0.000081143431 17 -0.000804470629 0.000038078067 -0.000015855914 18 0.000804501169 -0.000037780077 0.000015956126 19 -0.004952245951 0.001323041763 0.000332516563 20 0.004952280872 -0.001323308250 -0.000331293368 21 0.001242512581 -0.000748970217 -0.000247394948 22 -0.001242460251 0.000748962741 0.000247188966 23 0.000120975048 -0.000586731508 -0.000226273631 24 -0.000120979028 0.000586646883 0.000226466257 25 -0.000642681737 0.000263908109 0.000079206770 26 0.000642677747 -0.000264008573 -0.000079359599 27 0.000708086894 0.000711935909 0.000308018566 28 -0.000708123404 -0.000712209702 -0.000307362833 29 -0.000275198331 0.000392363067 0.000144019936 30 0.000275189804 -0.000392688020 -0.000144080718 31 -0.000018938060 0.000331442641 0.000129790920 32 0.000018925050 -0.000331773348 -0.000129923435 33 -0.000122075431 -0.000404827205 -0.000164034456 34 0.000122069164 0.000404518559 0.000163994863 *** tstop() called on red465.cluster.local at Wed Feb 15 19:30:42 2023 Module time: user time = 66.73 seconds = 1.11 minutes system time = 1.58 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 3107.33 seconds = 51.79 minutes system time = 68.31 seconds = 1.14 minutes total time = 833 seconds = 13.88 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359525 -0.76803014 -0.74246557 6.000000 12.000000 11.49359474 0.76803176 0.74246547 6.000000 12.000000 -9.37015353 -2.14825457 -1.20468610 6.000000 12.000000 9.37015245 2.14825471 1.20468727 6.000000 12.000000 -11.24126979 1.73045029 0.25106120 6.000000 12.000000 11.24127079 -1.73044631 -0.25106725 6.000000 12.000000 -4.69206339 -2.34576362 -1.10336788 6.000000 12.000000 4.69206300 2.34576439 1.10336369 6.000000 12.000000 -0.04064104 -2.47536856 -0.97632908 6.000000 12.000000 0.04064129 2.47536814 0.97632710 6.000000 12.000000 -4.60737947 2.61227481 0.85229470 6.000000 12.000000 4.60738028 -2.61227460 -0.85229670 6.000000 12.000000 -6.94827621 -1.07386822 -0.68888503 6.000000 12.000000 6.94827573 1.07386870 0.68888408 6.000000 12.000000 -2.33379966 -1.21570205 -0.56807747 6.000000 12.000000 2.33379962 1.21570241 0.56807583 6.000000 12.000000 -2.29403062 1.34553146 0.44202959 6.000000 12.000000 2.29403098 -1.34553108 -0.44203116 6.000000 12.000000 -6.91138282 1.48047202 0.31840328 6.000000 12.000000 6.91138332 -1.48047329 -0.31839911 7.000000 14.003074 -9.09434691 2.82195236 0.76308327 7.000000 14.003074 9.09434816 -2.82195104 -0.76308545 1.000000 1.007825 -13.35684094 -1.53208273 -1.11466831 1.000000 1.007825 13.35683975 1.53208116 1.11467815 1.000000 1.007825 -9.49293197 -4.05079180 -1.95858522 1.000000 1.007825 9.49293029 4.05079134 1.95858680 1.000000 1.007825 -12.92875507 2.84449916 0.62517078 1.000000 1.007825 12.92875565 -2.84450239 -0.62515736 1.000000 1.007825 -4.73704080 -4.25262816 -1.85599221 1.000000 1.007825 4.73704037 4.25262807 1.85598738 1.000000 1.007825 -0.07084068 -4.38194979 -1.72827567 1.000000 1.007825 0.07084082 4.38194845 1.72827285 1.000000 1.007825 -4.62765874 4.51689824 1.60153750 1.000000 1.007825 4.62765965 -4.51689914 -1.60153934 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574426 1.362328 R(2,6) = 2.700586 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699230 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669266 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648019 1.401271 R(9,18) = 2.648150 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648018 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457094 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600508 1.376130 B(1,3,13) = 2.085597 119.495927 B(1,3,25) = 2.110819 120.941024 B(1,5,21) = 2.174971 124.616687 B(1,5,27) = 2.084570 119.437078 B(2,4,14) = 2.085598 119.495936 B(2,4,26) = 2.110819 120.941016 B(2,6,22) = 2.174971 124.616687 B(2,6,28) = 2.084570 119.437090 B(3,1,5) = 2.077151 119.011999 B(3,1,23) = 2.115058 121.183883 B(3,13,7) = 2.151464 123.269794 B(3,13,19) = 2.040251 116.897795 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183886 B(4,14,8) = 2.151464 123.269798 B(4,14,20) = 2.040251 116.897784 B(5,1,23) = 2.090976 119.804117 B(5,21,19) = 2.057479 117.884845 B(6,2,24) = 2.090976 119.804111 B(6,22,20) = 2.057478 117.884826 B(7,13,19) = 2.091470 119.832411 B(7,15,9) = 2.132680 122.193547 B(7,15,17) = 2.071592 118.693487 B(8,14,20) = 2.091470 119.832418 B(8,16,10) = 2.132680 122.193566 B(8,16,18) = 2.071592 118.693473 B(9,15,17) = 2.078913 119.112966 B(9,18,12) = 2.130105 122.046008 B(9,18,16) = 2.075568 118.921262 B(10,16,18) = 2.078913 119.112961 B(10,17,11) = 2.130105 122.046026 B(10,17,15) = 2.075567 118.921255 B(11,17,15) = 2.077513 119.032720 B(11,19,13) = 2.080636 119.211671 B(11,19,21) = 2.071629 118.695582 B(12,18,16) = 2.077513 119.032729 B(12,20,14) = 2.080636 119.211665 B(12,20,22) = 2.071629 118.695572 B(13,3,25) = 2.086769 119.563049 B(13,7,15) = 2.121132 121.531884 B(13,7,29) = 2.082964 119.345041 B(13,19,21) = 2.130920 122.092747 B(14,4,26) = 2.086769 119.563048 B(14,8,16) = 2.121132 121.531907 B(14,8,30) = 2.082964 119.345024 B(14,20,22) = 2.130921 122.092764 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965764 B(15,9,31) = 2.078623 119.096312 B(16,8,30) = 2.079090 119.123068 B(16,10,17) = 2.128705 121.965793 B(16,10,32) = 2.078623 119.096302 B(17,10,32) = 2.075858 118.937906 B(17,11,19) = 2.124028 121.697826 B(17,11,33) = 2.101880 120.428844 B(18,9,31) = 2.075858 118.937925 B(18,12,20) = 2.124027 121.697807 B(18,12,34) = 2.101880 120.428848 B(19,11,33) = 2.057278 117.873330 B(20,12,34) = 2.057278 117.873345 B(21,5,27) = 2.023644 115.946235 B(22,6,28) = 2.023643 115.946224 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41251 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00812 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01639 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03318 119.52910 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61669 -0.00003 -0.02676 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42982 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94102 0.00004 0.30771 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18388 0.00005 0.30953 121.49341 B(3,13,7) 123.26979 -0.00003 -0.00762 123.26217 B(3,13,19) 116.89779 0.00004 0.08351 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30953 121.49341 B(4,14,8) 123.26980 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89778 0.00004 0.08352 116.98130 B(5,1,23) 119.80412 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88484 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28950 119.51461 B(6,22,20) 117.88483 0.00001 0.04141 117.92624 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75653 B(7,15,9) 122.19355 -0.00000 0.02034 122.21388 B(7,15,17) 118.69349 -0.00000 -0.00999 118.68350 B(8,14,20) 119.83242 -0.00002 -0.07590 119.75652 B(8,16,10) 122.19357 -0.00000 0.02031 122.21387 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68351 B(9,15,17) 119.11297 0.00000 -0.01035 119.10262 B(9,18,12) 122.04601 0.00001 0.05868 122.10469 B(9,18,16) 118.92126 0.00001 0.01066 118.93192 B(10,16,18) 119.11296 0.00000 -0.01035 119.10261 B(10,17,11) 122.04603 0.00001 0.05866 122.10468 B(10,17,15) 118.92125 0.00001 0.01067 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06932 118.96340 B(11,19,13) 119.21167 0.00006 0.16792 119.37959 B(11,19,21) 118.69558 -0.00002 -0.05662 118.63896 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21166 0.00006 0.16794 119.37961 B(12,20,22) 118.69557 -0.00002 -0.05663 118.63895 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09275 -0.00004 -0.11130 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34089 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56393 B(14,8,30) 119.34502 0.00002 0.11097 119.45600 B(14,20,22) 122.09276 -0.00004 -0.11132 121.98145 B(15,7,29) 119.12307 -0.00002 -0.14301 118.98006 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10833 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00033 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69783 -0.00002 -0.04478 121.65305 B(17,11,33) 120.42884 0.00000 -0.01346 120.41538 B(18,9,31) 118.93792 0.00000 -0.01171 118.92621 B(18,12,20) 121.69781 -0.00002 -0.04477 121.65304 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87334 0.00002 0.05823 117.93157 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45659 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00110 0.00110 D(3,1,5,27) 180.00000 -0.00000 -0.00105 179.99895 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 -0.00082 179.99918 D(3,13,19,21) -0.00000 0.00000 0.00103 0.00103 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00085 179.99915 D(5,21,19,11) 180.00000 0.00000 0.00112 180.00112 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00098 -0.00098 D(7,13,19,21) 180.00000 0.00000 0.00088 180.00088 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 -0.00089 179.99911 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00109 0.00109 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00174 180.00174 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00091 180.00091 D(21,5,1,23) 180.00000 0.00000 0.00128 180.00128 D(21,19,11,33) 0.00000 -0.00000 -0.00105 -0.00105 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00103 -0.00103 D(23,1,5,27) 0.00000 -0.00000 -0.00087 -0.00087 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099703 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806506905 -0.4083733287 -0.3936049711 C 6.0806507013 0.4083737498 0.3936053358 C -4.9584278282 -1.1372821382 -0.6376765512 C 4.9584275801 1.1372814332 0.6376792442 C -5.9467056726 0.9178639601 0.1337912428 C 5.9467054777 -0.9178679696 -0.1337796801 C -2.4832547568 -1.2399147057 -0.5833333163 C 2.4832541550 1.2399119432 0.5833398457 C -0.0224865316 -1.3092947927 -0.5164464195 C 0.0224864432 1.3092939957 0.5164467640 C -2.4365593930 1.3824362889 0.4511050777 C 2.4365595740 -1.3824372026 -0.4511038671 C -3.6742695111 -0.5679528196 -0.3643225698 C 3.6742693332 0.5679523482 0.3643240712 C -1.2342668413 -0.6427862242 -0.3003764242 C 1.2342667439 0.6427856383 0.3003766053 C -1.2121251211 0.7126541414 0.2342300015 C 1.2121251087 -0.7126549532 -0.2342293891 C -3.6522942825 0.7834169209 0.1686607017 C 3.6522948202 -0.7834125988 -0.1686714254 N -4.8105844889 1.4948213878 0.4044751670 N 4.8105846096 -1.4948234404 -0.4044694510 H -7.0686506199 -0.8079132032 -0.5887761548 H 7.0686513556 0.8079219459 0.5887558248 H -5.0172373379 -2.1448962838 -1.0367084348 H 5.0172368263 2.1448943084 1.0367144269 H -6.8446843351 1.5014552192 0.3292048438 H 6.8446853492 -1.5014476934 -0.3292222766 H -2.5053692187 -2.2497344965 -0.9818348334 H 2.5053684008 2.2497315825 0.9818417688 H -0.0388692793 -2.3188073325 -0.9146076633 H 0.0388690866 2.3188059400 0.9146094984 H -2.4475399257 2.3910237069 0.8478587942 H 2.4475402689 -2.3910253273 -0.8478557859 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650690522 -0.408373328731 -0.393604971060 C 6.080650701283 0.408373749760 0.393605335766 C -4.958427828200 -1.137282138181 -0.637676551189 C 4.958427580060 1.137281433214 0.637679244170 C -5.946705672625 0.917863960055 0.133791242830 C 5.946705477671 -0.917867969567 -0.133779680121 C -2.483254756802 -1.239914705653 -0.583333316331 C 2.483254154995 1.239911943157 0.583339845699 C -0.022486531556 -1.309294792693 -0.516446419533 C 0.022486443207 1.309293995700 0.516446763969 C -2.436559392965 1.382436288896 0.451105077690 C 2.436559574022 -1.382437202594 -0.451103867073 C -3.674269511084 -0.567952819621 -0.364322569793 C 3.674269333173 0.567952348227 0.364324071198 C -1.234266841321 -0.642786224185 -0.300376424205 C 1.234266743871 0.642785638330 0.300376605251 C -1.212125121084 0.712654141354 0.234230001520 C 1.212125108734 -0.712654953165 -0.234229389083 C -3.652294282525 0.783416920924 0.168660701712 C 3.652294820239 -0.783412598770 -0.168671425376 N -4.810584488940 1.494821387760 0.404475166970 N 4.810584609620 -1.494823440416 -0.404469451027 H -7.068650619884 -0.807913203206 -0.588776154785 H 7.068651355591 0.807921945933 0.588755824800 H -5.017237337929 -2.144896283778 -1.036708434813 H 5.017236826275 2.144894308374 1.036714426851 H -6.844684335138 1.501455219160 0.329204843801 H 6.844685349197 -1.501447693390 -0.329222276632 H -2.505369218696 -2.249734496502 -0.981834833389 H 2.505368400805 2.249731582511 0.981841768765 H -0.038869279292 -2.318807332515 -0.914607663296 H 0.038869086569 2.318805939990 0.914609498423 H -2.447539925673 2.391023706912 0.847858794209 H 2.447540268924 -2.391025327292 -0.847855785918 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:30:44 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650690522 -0.408373328731 -0.393604971060 12.000000000000 C 6.080650701283 0.408373749760 0.393605335766 12.000000000000 C -4.958427828200 -1.137282138181 -0.637676551189 12.000000000000 C 4.958427580060 1.137281433214 0.637679244170 12.000000000000 C -5.946705672625 0.917863960055 0.133791242830 12.000000000000 C 5.946705477671 -0.917867969567 -0.133779680121 12.000000000000 C -2.483254756802 -1.239914705653 -0.583333316331 12.000000000000 C 2.483254154995 1.239911943157 0.583339845699 12.000000000000 C -0.022486531556 -1.309294792693 -0.516446419533 12.000000000000 C 0.022486443207 1.309293995700 0.516446763969 12.000000000000 C -2.436559392965 1.382436288896 0.451105077690 12.000000000000 C 2.436559574022 -1.382437202594 -0.451103867073 12.000000000000 C -3.674269511084 -0.567952819621 -0.364322569793 12.000000000000 C 3.674269333173 0.567952348227 0.364324071198 12.000000000000 C -1.234266841321 -0.642786224185 -0.300376424205 12.000000000000 C 1.234266743871 0.642785638330 0.300376605251 12.000000000000 C -1.212125121084 0.712654141354 0.234230001520 12.000000000000 C 1.212125108734 -0.712654953165 -0.234229389083 12.000000000000 C -3.652294282525 0.783416920924 0.168660701712 12.000000000000 C 3.652294820239 -0.783412598770 -0.168671425376 12.000000000000 N -4.810584488940 1.494821387760 0.404475166970 14.003074004430 N 4.810584609620 -1.494823440416 -0.404469451027 14.003074004430 H -7.068650619884 -0.807913203206 -0.588776154785 1.007825032230 H 7.068651355591 0.807921945933 0.588755824800 1.007825032230 H -5.017237337929 -2.144896283778 -1.036708434813 1.007825032230 H 5.017236826275 2.144894308374 1.036714426851 1.007825032230 H -6.844684335138 1.501455219160 0.329204843801 1.007825032230 H 6.844685349197 -1.501447693390 -0.329222276632 1.007825032230 H -2.505369218696 -2.249734496502 -0.981834833389 1.007825032230 H 2.505368400805 2.249731582511 0.981841768765 1.007825032230 H -0.038869279292 -2.318807332515 -0.914607663296 1.007825032230 H 0.038869086569 2.318805939990 0.914609498423 1.007825032230 H -2.447539925673 2.391023706912 0.847858794209 1.007825032230 H 2.447540268924 -2.391025327292 -0.847855785918 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33814 B = 118.64706 C = 108.94529 [MHz] Nuclear repulsion = 1505.439988440460638 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.488 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004376375E-05. Reciprocal condition number of the overlap matrix is 7.9692419375E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115057109240 -8.79071e+02 6.24050e-05 @DF-RKS iter 1: -879.07111740819960 3.31629e-05 1.01771e-05 DIIS @DF-RKS iter 2: -879.07108856964078 2.88386e-05 1.83534e-05 DIIS @DF-RKS iter 3: -879.07113083615093 -4.22665e-05 2.69655e-06 DIIS @DF-RKS iter 4: -879.07113158497498 -7.48824e-07 1.01968e-06 DIIS @DF-RKS iter 5: -879.07113169684442 -1.11869e-07 3.34066e-07 DIIS @DF-RKS iter 6: -879.07113170866216 -1.18177e-08 1.97934e-07 DIIS @DF-RKS iter 7: -879.07113171325955 -4.59738e-09 5.20572e-08 DIIS @DF-RKS iter 8: -879.07113171349999 -2.40448e-10 2.42263e-08 DIIS @DF-RKS iter 9: -879.07113171357275 -7.27596e-11 4.60911e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621823 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180803 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368902 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560717 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864051 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538015 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641169 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347147 407A 3.357983 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220201 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095720 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171357275 => Energetics <= Nuclear Repulsion Energy = 1505.4399884404606382 One-Electron Energy = -4176.9900511890518828 Two-Electron Energy = 1895.3110310279644182 DFT Exchange-Correlation Energy = -102.8320999929457855 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317135726404 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000055 -0.0000052 0.0000003 Dipole Y : 0.0000936 -0.0000829 0.0000107 Dipole Z : -0.0002077 0.0001997 -0.0000080 Magnitude : 0.0000133 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:31:21 2023 Module time: user time = 144.64 seconds = 2.41 minutes system time = 2.40 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 3258.40 seconds = 54.31 minutes system time = 70.85 seconds = 1.18 minutes total time = 872 seconds = 14.53 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:31:21 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650690522 -0.408373328731 -0.393604971060 12.000000000000 C 6.080650701283 0.408373749760 0.393605335766 12.000000000000 C -4.958427828200 -1.137282138181 -0.637676551189 12.000000000000 C 4.958427580060 1.137281433214 0.637679244170 12.000000000000 C -5.946705672625 0.917863960055 0.133791242830 12.000000000000 C 5.946705477671 -0.917867969567 -0.133779680121 12.000000000000 C -2.483254756802 -1.239914705653 -0.583333316331 12.000000000000 C 2.483254154995 1.239911943157 0.583339845699 12.000000000000 C -0.022486531556 -1.309294792693 -0.516446419533 12.000000000000 C 0.022486443207 1.309293995700 0.516446763969 12.000000000000 C -2.436559392965 1.382436288896 0.451105077690 12.000000000000 C 2.436559574022 -1.382437202594 -0.451103867073 12.000000000000 C -3.674269511084 -0.567952819621 -0.364322569793 12.000000000000 C 3.674269333173 0.567952348227 0.364324071198 12.000000000000 C -1.234266841321 -0.642786224185 -0.300376424205 12.000000000000 C 1.234266743871 0.642785638330 0.300376605251 12.000000000000 C -1.212125121084 0.712654141354 0.234230001520 12.000000000000 C 1.212125108734 -0.712654953165 -0.234229389083 12.000000000000 C -3.652294282525 0.783416920924 0.168660701712 12.000000000000 C 3.652294820239 -0.783412598770 -0.168671425376 12.000000000000 N -4.810584488940 1.494821387760 0.404475166970 14.003074004430 N 4.810584609620 -1.494823440416 -0.404469451027 14.003074004430 H -7.068650619884 -0.807913203206 -0.588776154785 1.007825032230 H 7.068651355591 0.807921945933 0.588755824800 1.007825032230 H -5.017237337929 -2.144896283778 -1.036708434813 1.007825032230 H 5.017236826275 2.144894308374 1.036714426851 1.007825032230 H -6.844684335138 1.501455219160 0.329204843801 1.007825032230 H 6.844685349197 -1.501447693390 -0.329222276632 1.007825032230 H -2.505369218696 -2.249734496502 -0.981834833389 1.007825032230 H 2.505368400805 2.249731582511 0.981841768765 1.007825032230 H -0.038869279292 -2.318807332515 -0.914607663296 1.007825032230 H 0.038869086569 2.318805939990 0.914609498423 1.007825032230 H -2.447539925673 2.391023706912 0.847858794209 1.007825032230 H 2.447540268924 -2.391025327292 -0.847855785918 1.007825032230 Nuclear repulsion = 1505.439988440460638 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165030451 0.000769312233 0.000296111862 2 0.000165093370 -0.000769333744 -0.000296081805 3 0.000389467066 0.000193454096 0.000091016776 4 -0.000389426766 -0.000193356803 -0.000091243270 5 -0.000432947622 -0.001030701575 -0.000418508736 6 0.000432788064 0.001029116794 0.000422560533 7 0.000323046164 0.000445905527 0.000188307866 8 -0.000323194794 -0.000446227265 -0.000187426835 9 0.000036497338 0.000295286543 0.000117813524 10 -0.000036558707 -0.000295342093 -0.000118015735 11 0.000598286244 -0.000457286341 -0.000155675015 12 -0.000598295007 0.000456495062 0.000157140830 13 0.000235294457 -0.001054706825 -0.000405551166 14 -0.000235306915 0.001054437332 0.000406166125 15 -0.000212262755 -0.000934557570 -0.000376401071 16 0.000212294718 0.000934716005 0.000375882905 17 -0.000190937563 0.000951039701 0.000367564597 18 0.000190909970 -0.000951192806 -0.000367342348 19 -0.000850520051 0.001088841568 0.000391866721 20 0.000850713129 -0.001086976445 -0.000396513185 21 0.000968831671 -0.000080843888 0.000005822191 22 -0.000968889753 0.000080381949 -0.000004748018 23 0.000098312138 -0.000141687591 -0.000052680898 24 -0.000098268466 0.000142033566 0.000051822092 25 -0.000167323942 -0.000034037637 -0.000019341665 26 0.000167318599 0.000033945027 0.000019760615 27 -0.000081102528 0.000175750414 0.000064463928 28 0.000081193621 -0.000174961334 -0.000066496415 29 -0.000139818822 -0.000020621627 -0.000013710150 30 0.000139840942 0.000020845726 0.000013460818 31 -0.000009936852 -0.000029604290 -0.000012004475 32 0.000009936187 0.000029722406 0.000012096086 33 -0.000090937328 0.000066964836 0.000022836383 34 0.000090934353 -0.000066812592 -0.000022948762 *** tstop() called on red465.cluster.local at Wed Feb 15 19:31:40 2023 Module time: user time = 67.15 seconds = 1.12 minutes system time = 1.55 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 3325.56 seconds = 55.43 minutes system time = 72.40 seconds = 1.21 minutes total time = 891 seconds = 14.85 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076447 -0.77171375 -0.74380560 6.000000 12.000000 11.49076449 0.77171454 0.74380629 6.000000 12.000000 -9.37007061 -2.14915177 -1.20503404 6.000000 12.000000 9.37007014 2.14915044 1.20503913 6.000000 12.000000 -11.23764507 1.73451150 0.25282881 6.000000 12.000000 11.23764470 -1.73451908 -0.25280696 6.000000 12.000000 -4.69267139 -2.34309921 -1.10234021 6.000000 12.000000 4.69267025 2.34309399 1.10235255 6.000000 12.000000 -0.04249339 -2.47420858 -0.97594229 6.000000 12.000000 0.04249322 2.47420707 0.97594294 6.000000 12.000000 -4.60442994 2.61242597 0.85246505 6.000000 12.000000 4.60443028 -2.61242770 -0.85246276 6.000000 12.000000 -6.94336309 -1.07327528 -0.68846988 6.000000 12.000000 6.94336275 1.07327439 0.68847272 6.000000 12.000000 -2.33242630 -1.21468992 -0.56762918 6.000000 12.000000 2.33242611 1.21468881 0.56762952 6.000000 12.000000 -2.29058451 1.34672115 0.44263055 6.000000 12.000000 2.29058449 -1.34672268 -0.44262940 6.000000 12.000000 -6.90183592 1.48044342 0.31872253 6.000000 12.000000 6.90183694 -1.48043525 -0.31874280 7.000000 14.003074 -9.09068719 2.82480303 0.76434729 7.000000 14.003074 9.09068742 -2.82480691 -0.76433649 1.000000 1.007825 -13.35781375 -1.52673469 -1.11262568 1.000000 1.007825 13.35781514 1.52675121 1.11258726 1.000000 1.007825 -9.48120448 -4.05326654 -1.95909501 1.000000 1.007825 9.48120351 4.05326281 1.95910634 1.000000 1.007825 -12.93457881 2.83733915 0.62210699 1.000000 1.007825 12.93458072 -2.83732493 -0.62213994 1.000000 1.007825 -4.73446167 -4.25138205 -1.85539894 1.000000 1.007825 4.73446012 4.25137655 1.85541204 1.000000 1.007825 -0.07345229 -4.38191080 -1.72835800 1.000000 1.007825 0.07345193 4.38190816 1.72836146 1.000000 1.007825 -4.62518014 4.51837997 1.60222091 1.000000 1.007825 4.62518079 -4.51838303 -1.60221523 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452844 R(15,17) = 2.753761 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529105 B(1,3,25) = 2.116190 121.248734 B(1,5,21) = 2.174504 124.589927 B(1,5,27) = 2.077068 119.007256 B(2,4,14) = 2.086176 119.529107 B(2,4,26) = 2.116190 121.248731 B(2,6,22) = 2.174505 124.589932 B(2,6,28) = 2.077068 119.007257 B(3,1,5) = 2.076802 118.991974 B(3,1,23) = 2.120460 121.493412 B(3,13,7) = 2.151331 123.262172 B(3,13,19) = 2.041709 116.981303 B(4,2,6) = 2.076802 118.991972 B(4,2,24) = 2.120460 121.493413 B(4,14,8) = 2.151331 123.262178 B(4,14,20) = 2.041709 116.981302 B(5,1,23) = 2.085924 119.514614 B(5,21,19) = 2.058201 117.926245 B(6,2,24) = 2.085924 119.514614 B(6,22,20) = 2.058201 117.926238 B(7,13,19) = 2.090146 119.756525 B(7,15,9) = 2.133035 122.213885 B(7,15,17) = 2.071418 118.683500 B(8,14,20) = 2.090146 119.756520 B(8,16,10) = 2.133034 122.213874 B(8,16,18) = 2.071418 118.683512 B(9,15,17) = 2.078733 119.102615 B(9,18,12) = 2.131129 122.104689 B(9,18,16) = 2.075754 118.931919 B(10,16,18) = 2.078733 119.102615 B(10,17,11) = 2.131129 122.104682 B(10,17,15) = 2.075754 118.931922 B(11,17,15) = 2.076303 118.963396 B(11,19,13) = 2.083567 119.379595 B(11,19,21) = 2.070640 118.638958 B(12,18,16) = 2.076303 118.963391 B(12,20,14) = 2.083567 119.379605 B(12,20,22) = 2.070640 118.638946 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563935 B(13,7,29) = 2.084901 119.456001 B(13,19,21) = 2.128978 121.981447 B(14,4,26) = 2.080819 119.222162 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084900 119.455996 B(14,20,22) = 2.128978 121.981449 B(15,7,29) = 2.076594 118.980065 B(15,9,18) = 2.128699 121.965462 B(15,9,31) = 2.078832 119.108326 B(16,8,30) = 2.076594 118.980070 B(16,10,17) = 2.128699 121.965467 B(16,10,32) = 2.078832 119.108324 B(17,10,32) = 2.075654 118.926209 B(17,11,19) = 2.123246 121.653049 B(17,11,33) = 2.101645 120.415384 B(18,9,31) = 2.075654 118.926213 B(18,12,20) = 2.123246 121.653038 B(18,12,34) = 2.101645 120.415388 B(19,11,33) = 2.058294 117.931566 B(20,12,34) = 2.058294 117.931574 B(21,5,27) = 2.031612 116.402818 B(22,6,28) = 2.031612 116.402811 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001096 D(3,1,5,27) = 3.141574 179.998948 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141578 179.999177 D(3,13,19,21) = 0.000018 0.001032 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999154 D(5,21,19,11) = 3.141612 180.001122 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000017 -0.000977 D(7,13,19,21) = 3.141608 180.000878 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141577 179.999113 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000019 0.001094 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141623 180.001742 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141609 180.000913 D(21,5,1,23) = 3.141615 180.001275 D(21,19,11,33) = -0.000018 -0.001053 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000018 -0.001029 D(23,1,5,27) = -0.000015 -0.000872 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00159 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00159 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00027 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00040 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52910 -0.00001 -0.03126 119.49784 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49784 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01160 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59433 B(3,13,7) 123.26217 -0.00002 -0.04637 123.21580 B(3,13,19) 116.98130 0.00002 0.06203 117.04333 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10091 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04637 123.21580 B(4,14,20) 116.98130 0.00002 0.06203 117.04333 B(5,1,23) 119.51461 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92624 -0.00000 -0.00556 117.92068 B(7,13,19) 119.75653 -0.00000 -0.01566 119.74087 B(7,15,9) 122.21388 -0.00001 -0.01788 122.19600 B(7,15,17) 118.68350 0.00000 0.00811 118.69161 B(8,14,20) 119.75652 -0.00000 -0.01565 119.74087 B(8,16,10) 122.21387 -0.00001 -0.01786 122.19601 B(8,16,18) 118.68351 0.00000 0.00809 118.69160 B(9,15,17) 119.10262 0.00000 0.00978 119.11239 B(9,18,12) 122.10469 -0.00000 -0.00047 122.10422 B(9,18,16) 118.93192 0.00000 0.00145 118.93337 B(10,16,18) 119.10261 0.00000 0.00977 119.11239 B(10,17,11) 122.10468 -0.00000 -0.00045 122.10423 B(10,17,15) 118.93192 0.00000 0.00144 118.93337 B(11,17,15) 118.96340 0.00000 -0.00100 118.96240 B(11,19,13) 119.37959 0.00001 0.05685 119.43645 B(11,19,21) 118.63896 -0.00001 -0.03054 118.60842 B(12,18,16) 118.96339 0.00000 -0.00099 118.96241 B(12,20,14) 119.37961 0.00001 0.05684 119.43645 B(12,20,22) 118.63895 -0.00001 -0.03053 118.60841 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14331 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02631 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98145 -0.00001 -0.02631 121.95514 B(15,7,29) 118.98006 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96546 -0.00000 -0.01122 121.95424 B(15,9,31) 119.10833 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01122 121.95424 B(16,10,32) 119.10832 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65305 -0.00001 -0.03401 121.61904 B(17,11,33) 120.41538 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65304 -0.00001 -0.03400 121.61904 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39392 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93157 0.00001 0.05546 117.98704 B(21,5,27) 116.40282 0.00001 0.07099 116.47381 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00110 -0.00000 -0.00279 -0.00169 D(3,1,5,27) 179.99895 0.00000 0.00270 180.00164 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 179.99918 0.00000 0.00184 180.00102 D(3,13,19,21) 0.00103 -0.00000 -0.00235 -0.00132 D(4,2,6,22) -0.00000 -0.00000 0.00000 -0.00000 D(4,2,6,28) 180.00000 0.00000 0.00123 180.00123 D(4,14,8,16) 180.00000 0.00000 0.00088 180.00088 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00098 -0.00098 D(5,1,3,13) -0.00000 0.00000 0.00121 0.00121 D(5,1,3,25) 179.99915 0.00000 0.00085 180.00000 D(5,21,19,11) 180.00112 -0.00000 -0.00249 179.99863 D(5,21,19,13) -0.00000 0.00000 0.00095 0.00095 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00111 0.00111 D(7,13,3,25) 0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00098 0.00000 0.00218 0.00121 D(7,13,19,21) 180.00088 -0.00000 -0.00201 179.99887 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00095 179.99905 D(8,16,10,17) 180.00000 -0.00000 -0.00084 179.99916 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00081 180.00081 D(10,17,11,33) -0.00000 0.00000 0.00092 0.00092 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 -0.00000 0.00000 -0.00000 D(13,3,1,23) 179.99911 0.00000 0.00203 180.00114 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00109 -0.00000 -0.00220 -0.00111 D(13,19,11,33) 180.00000 -0.00000 -0.00121 179.99879 D(14,4,2,24) 180.00000 0.00000 0.00096 180.00096 D(14,8,16,18) 0.00000 -0.00000 -0.00114 -0.00114 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00084 0.00084 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00116 180.00116 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00098 179.99902 D(19,21,5,27) 180.00174 -0.00000 -0.00444 179.99730 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00091 -0.00000 -0.00289 179.99802 D(21,5,1,23) 180.00128 -0.00000 -0.00290 179.99837 D(21,19,11,33) -0.00105 0.00000 0.00210 0.00105 D(22,6,2,24) 180.00000 -0.00000 -0.00084 179.99916 D(22,20,12,34) -0.00000 0.00000 0.00099 0.00099 D(23,1,3,25) -0.00103 0.00000 0.00103 0.00000 D(23,1,5,27) -0.00087 0.00000 0.00258 0.00171 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809389584 -0.4089542104 -0.3938465676 C 6.0809388720 0.4089533168 0.3938481547 C -4.9589784436 -1.1376096389 -0.6378333916 C 4.9589787896 1.1376122432 0.6378262746 C -5.9466940386 0.9183919515 0.1339705558 C 5.9466947095 -0.9183843882 -0.1339903418 C -2.4838445658 -1.2396120071 -0.5832369860 C 2.4838452565 1.2396178395 0.5832223643 C -0.0226809909 -1.3090834688 -0.5163726789 C 0.0226810519 1.3090837510 0.5163729849 C -2.4369994037 1.3826276984 0.4511692898 C 2.4369992976 -1.3826268617 -0.4511708393 C -3.6747828162 -0.5673799010 -0.3641108617 C 3.6747830102 0.5673814629 0.3641069041 C -1.2343913001 -0.6422048605 -0.3001476532 C 1.2343913140 0.6422047299 0.3001490699 C -1.2121124411 0.7124711618 0.2341573385 C 1.2121125347 -0.7124696055 -0.2341600752 C -3.6521194074 0.7831570923 0.1685993599 C 3.6521187169 -0.7831632922 -0.1685834144 N -4.8112216002 1.4951115600 0.4045622380 N 4.8112219453 -1.4951068625 -0.4045746829 H -7.0697221539 -0.8069319603 -0.5884065524 H 7.0697209562 0.8069193446 0.5884376578 H -5.0156464988 -2.1453169373 -1.0368276821 H 5.0156467131 2.1453170576 1.0368266513 H -6.8452757513 1.5007475867 0.3289266950 H 6.8452743882 -1.5007603669 -0.3288950338 H -2.5047710948 -2.2494820906 -0.9817083756 H 2.5047717230 2.2494852263 0.9817001744 H -0.0391545256 -2.3185866212 -0.9145385733 H 0.0391548242 2.3185888761 0.9145333096 H -2.4474807983 2.3911556924 0.8479059005 H 2.4474806861 -2.3911535178 -0.8479112130 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938958381 -0.408954210352 -0.393846567641 C 6.080938872016 0.408953316826 0.393848154745 C -4.958978443647 -1.137609638895 -0.637833391610 C 4.958978789578 1.137612243236 0.637826274553 C -5.946694038601 0.918391951455 0.133970555788 C 5.946694709456 -0.918384388218 -0.133990341828 C -2.483844565818 -1.239612007136 -0.583236985982 C 2.483845256478 1.239617839486 0.583222364335 C -0.022680990901 -1.309083468843 -0.516372678929 C 0.022681051860 1.309083750999 0.516372984871 C -2.436999403726 1.382627698411 0.451169289775 C 2.436999297558 -1.382626861674 -0.451170839256 C -3.674782816198 -0.567379900965 -0.364110861688 C 3.674783010182 0.567381462895 0.364106904113 C -1.234391300063 -0.642204860546 -0.300147653157 C 1.234391314002 0.642204729883 0.300149069858 C -1.212112441115 0.712471161793 0.234157338461 C 1.212112534674 -0.712469605518 -0.234160075175 C -3.652119407412 0.783157092305 0.168599359864 C 3.652118716945 -0.783163292243 -0.168583414353 N -4.811221600202 1.495111560034 0.404562237950 N 4.811221945328 -1.495106862455 -0.404574682852 H -7.069722153936 -0.806931960281 -0.588406552430 H 7.069720956201 0.806919344625 0.588437657788 H -5.015646498804 -2.145316937332 -1.036827682142 H 5.015646713054 2.145317057591 1.036826651262 H -6.845275751337 1.500747586660 0.328926695004 H 6.845274388166 -1.500760366900 -0.328895033825 H -2.504771094781 -2.249482090639 -0.981708375558 H 2.504771723042 2.249485226272 0.981700174354 H -0.039154525605 -2.318586621194 -0.914538573308 H 0.039154824181 2.318588876050 0.914533309561 H -2.447480798281 2.391155692442 0.847905900491 H 2.447480686087 -2.391153517773 -0.847911213041 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:31:42 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938958381 -0.408954210352 -0.393846567641 12.000000000000 C 6.080938872016 0.408953316826 0.393848154745 12.000000000000 C -4.958978443647 -1.137609638895 -0.637833391610 12.000000000000 C 4.958978789578 1.137612243236 0.637826274553 12.000000000000 C -5.946694038601 0.918391951455 0.133970555788 12.000000000000 C 5.946694709456 -0.918384388218 -0.133990341828 12.000000000000 C -2.483844565818 -1.239612007136 -0.583236985982 12.000000000000 C 2.483845256478 1.239617839486 0.583222364335 12.000000000000 C -0.022680990901 -1.309083468843 -0.516372678929 12.000000000000 C 0.022681051860 1.309083750999 0.516372984871 12.000000000000 C -2.436999403726 1.382627698411 0.451169289775 12.000000000000 C 2.436999297558 -1.382626861674 -0.451170839256 12.000000000000 C -3.674782816198 -0.567379900965 -0.364110861688 12.000000000000 C 3.674783010182 0.567381462895 0.364106904113 12.000000000000 C -1.234391300063 -0.642204860546 -0.300147653157 12.000000000000 C 1.234391314002 0.642204729883 0.300149069858 12.000000000000 C -1.212112441115 0.712471161793 0.234157338461 12.000000000000 C 1.212112534674 -0.712469605518 -0.234160075175 12.000000000000 C -3.652119407412 0.783157092305 0.168599359864 12.000000000000 C 3.652118716945 -0.783163292243 -0.168583414353 12.000000000000 N -4.811221600202 1.495111560034 0.404562237950 14.003074004430 N 4.811221945328 -1.495106862455 -0.404574682852 14.003074004430 H -7.069722153936 -0.806931960281 -0.588406552430 1.007825032230 H 7.069720956201 0.806919344625 0.588437657788 1.007825032230 H -5.015646498804 -2.145316937332 -1.036827682142 1.007825032230 H 5.015646713054 2.145317057591 1.036826651262 1.007825032230 H -6.845275751337 1.500747586660 0.328926695004 1.007825032230 H 6.845274388166 -1.500760366900 -0.328895033825 1.007825032230 H -2.504771094781 -2.249482090639 -0.981708375558 1.007825032230 H 2.504771723042 2.249485226272 0.981700174354 1.007825032230 H -0.039154525605 -2.318586621194 -0.914538573308 1.007825032230 H 0.039154824181 2.318588876050 0.914533309561 1.007825032230 H -2.447480798281 2.391155692442 0.847905900491 1.007825032230 H 2.447480686087 -2.391153517773 -0.847911213041 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34415 B = 118.63081 C = 108.93163 [MHz] Nuclear repulsion = 1505.382862137054872 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021212252E-05. Reciprocal condition number of the overlap matrix is 7.9714389566E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071933070949 -8.79071e+02 1.88649e-05 @DF-RKS iter 1: -879.07114281053623 -4.23480e-04 2.31905e-06 DIIS @DF-RKS iter 2: -879.07114264723896 1.63297e-07 2.76478e-06 DIIS @DF-RKS iter 3: -879.07114339692396 -7.49685e-07 8.91572e-07 DIIS @DF-RKS iter 4: -879.07114347639265 -7.94687e-08 2.74708e-07 DIIS @DF-RKS iter 5: -879.07114348433231 -7.93966e-09 6.95033e-08 DIIS @DF-RKS iter 6: -879.07114348477887 -4.46562e-10 4.96332e-08 DIIS @DF-RKS iter 7: -879.07114348506695 -2.88082e-10 1.27306e-08 DIIS @DF-RKS iter 8: -879.07114348508571 -1.87583e-11 5.27785e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646641 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271631 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481908 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540123 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792412 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044038 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483523 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529756 258A 1.536294 259A 1.538575 260A 1.554749 261A 1.557421 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687689 273A 1.710494 274A 1.716131 275A 1.718711 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923217 302A 1.950790 303A 1.962820 304A 1.975017 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116251 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177416 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257208 329A 2.274468 330A 2.279336 331A 2.332709 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462474 341A 2.467424 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560193 348A 2.566665 349A 2.567686 350A 2.582162 351A 2.588612 352A 2.593527 353A 2.599501 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730890 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789099 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943855 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386423 409A 3.387736 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605193 449A 23.725235 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897291 455A 23.957102 456A 23.963443 457A 23.970158 458A 23.977349 459A 24.082905 460A 24.094957 461A 24.101479 462A 24.115285 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348508571 => Energetics <= Nuclear Repulsion Energy = 1505.3828621370548717 One-Electron Energy = -4176.8772597655579375 Two-Electron Energy = 1895.2547684645655863 DFT Exchange-Correlation Energy = -102.8315143211481484 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434850855994 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000159 0.0000151 -0.0000008 Dipole Y : -0.0001917 0.0001762 -0.0000155 Dipole Z : 0.0004477 -0.0004294 0.0000183 Magnitude : 0.0000240 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:32:17 2023 Module time: user time = 133.43 seconds = 2.22 minutes system time = 2.29 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 3465.88 seconds = 57.76 minutes system time = 74.84 seconds = 1.25 minutes total time = 928 seconds = 15.47 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:32:17 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938958381 -0.408954210352 -0.393846567641 12.000000000000 C 6.080938872016 0.408953316826 0.393848154745 12.000000000000 C -4.958978443647 -1.137609638895 -0.637833391610 12.000000000000 C 4.958978789578 1.137612243236 0.637826274553 12.000000000000 C -5.946694038601 0.918391951455 0.133970555788 12.000000000000 C 5.946694709456 -0.918384388218 -0.133990341828 12.000000000000 C -2.483844565818 -1.239612007136 -0.583236985982 12.000000000000 C 2.483845256478 1.239617839486 0.583222364335 12.000000000000 C -0.022680990901 -1.309083468843 -0.516372678929 12.000000000000 C 0.022681051860 1.309083750999 0.516372984871 12.000000000000 C -2.436999403726 1.382627698411 0.451169289775 12.000000000000 C 2.436999297558 -1.382626861674 -0.451170839256 12.000000000000 C -3.674782816198 -0.567379900965 -0.364110861688 12.000000000000 C 3.674783010182 0.567381462895 0.364106904113 12.000000000000 C -1.234391300063 -0.642204860546 -0.300147653157 12.000000000000 C 1.234391314002 0.642204729883 0.300149069858 12.000000000000 C -1.212112441115 0.712471161793 0.234157338461 12.000000000000 C 1.212112534674 -0.712469605518 -0.234160075175 12.000000000000 C -3.652119407412 0.783157092305 0.168599359864 12.000000000000 C 3.652118716945 -0.783163292243 -0.168583414353 12.000000000000 N -4.811221600202 1.495111560034 0.404562237950 14.003074004430 N 4.811221945328 -1.495106862455 -0.404574682852 14.003074004430 H -7.069722153936 -0.806931960281 -0.588406552430 1.007825032230 H 7.069720956201 0.806919344625 0.588437657788 1.007825032230 H -5.015646498804 -2.145316937332 -1.036827682142 1.007825032230 H 5.015646713054 2.145317057591 1.036826651262 1.007825032230 H -6.845275751337 1.500747586660 0.328926695004 1.007825032230 H 6.845274388166 -1.500760366900 -0.328895033825 1.007825032230 H -2.504771094781 -2.249482090639 -0.981708375558 1.007825032230 H 2.504771723042 2.249485226272 0.981700174354 1.007825032230 H -0.039154525605 -2.318586621194 -0.914538573308 1.007825032230 H 0.039154824181 2.318588876050 0.914533309561 1.007825032230 H -2.447480798281 2.391155692442 0.847905900491 1.007825032230 H 2.447480686087 -2.391153517773 -0.847911213041 1.007825032230 Nuclear repulsion = 1505.382862137054872 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013680299 0.000144566307 0.000057832314 2 0.000013584428 -0.000144924360 -0.000056830563 3 0.000061229478 0.000069108281 0.000028638541 4 -0.000061218460 -0.000068690844 -0.000029686660 5 -0.000155990924 -0.000109408853 -0.000054959376 6 0.000156331922 0.000112206375 0.000048092328 7 0.000002389041 0.000234910354 0.000091787127 8 -0.000002268325 -0.000233886979 -0.000094535039 9 -0.000021831151 0.000209311971 0.000081229089 10 0.000021925693 -0.000209430609 -0.000080648497 11 0.000113704872 -0.000224868055 -0.000085199680 12 -0.000113697023 0.000225762534 0.000083274188 13 0.000075741119 -0.000413478713 -0.000160732774 14 -0.000075769711 0.000413683899 0.000160387957 15 -0.000001662938 -0.000395719372 -0.000154995662 16 0.000001635669 0.000395191890 0.000156934728 17 -0.000070663122 0.000396099442 0.000151538928 18 0.000070693100 -0.000395330996 -0.000152870542 19 -0.000206186578 0.000412022588 0.000160080621 20 0.000205861461 -0.000414854404 -0.000152277081 21 0.000271223546 -0.000084259096 -0.000023565173 22 -0.000271103991 0.000084933028 0.000021424101 23 0.000019334412 -0.000025841727 -0.000008778569 24 -0.000019386255 0.000025442735 0.000009752006 25 -0.000012128361 -0.000031426483 -0.000013041952 26 0.000012120385 0.000031307790 0.000013011887 27 0.000005635162 -0.000007938022 -0.000000373654 28 -0.000005783369 0.000006534624 0.000003922463 29 -0.000014120727 -0.000044818395 -0.000017603446 30 0.000014083094 0.000044262858 0.000018363047 31 0.000002437458 -0.000031931413 -0.000012633108 32 -0.000002436999 0.000031737368 0.000012341322 33 -0.000026197880 0.000045695328 0.000016771216 34 0.000026195651 -0.000045966151 -0.000016657635 *** tstop() called on red465.cluster.local at Wed Feb 15 19:32:35 2023 Module time: user time = 66.87 seconds = 1.11 minutes system time = 1.56 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3532.75 seconds = 58.88 minutes system time = 76.40 seconds = 1.27 minutes total time = 946 seconds = 15.77 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49130922 -0.77281146 -0.74426215 6.000000 12.000000 11.49130905 0.77280977 0.74426515 6.000000 12.000000 -9.37111112 -2.14977066 -1.20533042 6.000000 12.000000 9.37111177 2.14977558 1.20531697 6.000000 12.000000 -11.23762308 1.73550926 0.25316766 6.000000 12.000000 11.23762435 -1.73549497 -0.25320505 6.000000 12.000000 -4.69378597 -2.34252720 -1.10215817 6.000000 12.000000 4.69378727 2.34253822 1.10213054 6.000000 12.000000 -0.04286086 -2.47380923 -0.97580294 6.000000 12.000000 0.04286098 2.47380976 0.97580352 6.000000 12.000000 -4.60526144 2.61278768 0.85258639 6.000000 12.000000 4.60526124 -2.61278610 -0.85258932 6.000000 12.000000 -6.94433309 -1.07219262 -0.68806981 6.000000 12.000000 6.94433346 1.07219557 0.68806233 6.000000 12.000000 -2.33266149 -1.21359130 -0.56719686 6.000000 12.000000 2.33266152 1.21359106 0.56719954 6.000000 12.000000 -2.29056055 1.34637537 0.44249324 6.000000 12.000000 2.29056072 -1.34637243 -0.44249841 6.000000 12.000000 -6.90150546 1.47995242 0.31860662 6.000000 12.000000 6.90150415 -1.47996413 -0.31857648 7.000000 14.003074 -9.09189115 2.82535138 0.76451183 7.000000 14.003074 9.09189181 -2.82534250 -0.76453535 1.000000 1.007825 -13.35983865 -1.52488041 -1.11192723 1.000000 1.007825 13.35983639 1.52485657 1.11198602 1.000000 1.007825 -9.47819822 -4.05406146 -1.95932036 1.000000 1.007825 9.47819863 4.05406169 1.95931841 1.000000 1.007825 -12.93569642 2.83600192 0.62158137 1.000000 1.007825 12.93569385 -2.83602607 -0.62152154 1.000000 1.007825 -4.73333138 -4.25090508 -1.85515996 1.000000 1.007825 4.73333256 4.25091100 1.85514447 1.000000 1.007825 -0.07399133 -4.38149371 -1.72822743 1.000000 1.007825 0.07399189 4.38149797 1.72821749 1.000000 1.007825 -4.62506841 4.51862938 1.60230993 1.000000 1.007825 4.62506819 -4.51862527 -1.60231997 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083481 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711253 1.434734 R(2,24) = 2.047483 1.083481 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671252 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048099 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497842 B(1,3,25) = 2.118112 121.358853 B(1,5,21) = 2.174707 124.601527 B(1,5,27) = 2.075627 118.924667 B(2,4,14) = 2.085631 119.497845 B(2,4,26) = 2.118112 121.358852 B(2,6,22) = 2.174707 124.601528 B(2,6,28) = 2.075627 118.924670 B(3,1,5) = 2.076618 118.981472 B(3,1,23) = 2.122221 121.594326 B(3,13,7) = 2.150521 123.215801 B(3,13,19) = 2.042791 117.043331 B(4,2,6) = 2.076618 118.981474 B(4,2,24) = 2.122221 121.594326 B(4,14,8) = 2.150521 123.215804 B(4,14,20) = 2.042791 117.043328 B(5,1,23) = 2.084346 119.424203 B(5,21,19) = 2.058104 117.920692 B(6,2,24) = 2.084346 119.424200 B(6,22,20) = 2.058104 117.920683 B(7,13,19) = 2.089872 119.740868 B(7,15,9) = 2.132723 122.196001 B(7,15,17) = 2.071559 118.691608 B(8,14,20) = 2.089872 119.740867 B(8,16,10) = 2.132723 122.196015 B(8,16,18) = 2.071559 118.691598 B(9,15,17) = 2.078903 119.112391 B(9,18,12) = 2.131121 122.104219 B(9,18,16) = 2.075779 118.933374 B(10,16,18) = 2.078903 119.112387 B(10,17,11) = 2.131121 122.104235 B(10,17,15) = 2.075779 118.933367 B(11,17,15) = 2.076286 118.962398 B(11,19,13) = 2.084559 119.436447 B(11,19,21) = 2.070107 118.608416 B(12,18,16) = 2.076286 118.962406 B(12,20,14) = 2.084559 119.436445 B(12,20,22) = 2.070107 118.608412 B(13,3,25) = 2.079443 119.143305 B(13,7,15) = 2.121441 121.549636 B(13,7,29) = 2.086207 119.530829 B(13,19,21) = 2.128519 121.955137 B(14,4,26) = 2.079443 119.143303 B(14,8,16) = 2.121442 121.549645 B(14,8,30) = 2.086206 119.530823 B(14,20,22) = 2.128519 121.955143 B(15,7,29) = 2.075537 118.919535 B(15,9,18) = 2.128503 121.954238 B(15,9,31) = 2.079022 119.119174 B(16,8,30) = 2.075537 118.919532 B(16,10,17) = 2.128503 121.954243 B(16,10,32) = 2.079022 119.119172 B(17,10,32) = 2.075660 118.926586 B(17,11,19) = 2.122653 121.619043 B(17,11,33) = 2.101270 120.393921 B(18,9,31) = 2.075661 118.926588 B(18,12,20) = 2.122653 121.619038 B(18,12,34) = 2.101270 120.393925 B(19,11,33) = 2.059262 117.987036 B(20,12,34) = 2.059262 117.987037 B(21,5,27) = 2.032851 116.473806 B(22,6,28) = 2.032851 116.473802 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000029 -0.001690 D(3,1,5,27) = 3.141621 180.001645 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141610 180.001021 D(3,13,19,21) = -0.000023 -0.001318 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141614 180.001232 D(4,14,8,16) = 3.141608 180.000875 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000017 -0.000978 D(5,1,3,13) = 0.000021 0.001208 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141569 179.998630 D(5,21,19,13) = 0.000017 0.000951 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000019 0.001107 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000021 0.001207 D(7,13,19,21) = 3.141573 179.998867 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141576 179.999052 D(8,16,10,17) = 3.141578 179.999160 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141607 180.000815 D(10,17,11,33) = 0.000016 0.000923 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141613 180.001143 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000019 -0.001106 D(13,19,11,33) = 3.141572 179.998788 D(14,4,2,24) = 3.141609 180.000963 D(14,8,16,18) = -0.000020 -0.001144 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000015 0.000844 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141613 180.001155 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141575 179.999016 D(19,21,5,27) = 3.141546 179.997303 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141558 179.998023 D(21,5,1,23) = 3.141564 179.998374 D(21,19,11,33) = 0.000018 0.001049 D(22,6,2,24) = 3.141578 179.999159 D(22,20,12,34) = 0.000017 0.000991 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000030 0.001708 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00044 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00043 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49784 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37898 B(1,5,21) 124.60153 0.00000 0.01330 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49784 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21580 -0.00001 -0.02820 123.18760 B(3,13,19) 117.04333 0.00001 0.02541 117.06874 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21580 -0.00001 -0.02820 123.18760 B(4,14,20) 117.04333 0.00001 0.02542 117.06875 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40605 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91220 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91221 B(7,13,19) 119.74087 0.00000 0.00279 119.74365 B(7,15,9) 122.19600 -0.00000 -0.02144 122.17456 B(7,15,17) 118.69161 0.00000 0.01077 118.70238 B(8,14,20) 119.74087 0.00000 0.00278 119.74365 B(8,16,10) 122.19601 -0.00000 -0.02148 122.17454 B(8,16,18) 118.69160 0.00000 0.01079 118.70239 B(9,15,17) 119.11239 0.00000 0.01068 119.12307 B(9,18,12) 122.10422 -0.00000 -0.01605 122.08817 B(9,18,16) 118.93337 0.00000 0.01032 118.94370 B(10,16,18) 119.11239 0.00000 0.01069 119.12307 B(10,17,11) 122.10423 -0.00000 -0.01609 122.08815 B(10,17,15) 118.93337 0.00000 0.01034 118.94371 B(11,17,15) 118.96240 0.00000 0.00574 118.96814 B(11,19,13) 119.43645 0.00000 0.02162 119.45807 B(11,19,21) 118.60842 -0.00000 -0.01205 118.59636 B(12,18,16) 118.96241 0.00000 0.00573 118.96813 B(12,20,14) 119.43645 0.00000 0.02163 119.45808 B(12,20,22) 118.60841 -0.00000 -0.01205 118.59636 B(13,3,25) 119.14331 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01805 121.53159 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00957 121.94557 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95514 -0.00000 -0.00958 121.94556 B(15,7,29) 118.91954 0.00000 -0.00388 118.91565 B(15,9,18) 121.95424 -0.00000 -0.02101 121.93323 B(15,9,31) 119.11917 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01006 119.12924 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61904 -0.00000 -0.02287 121.59617 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01095 118.93754 B(18,12,20) 121.61904 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39392 0.00000 -0.00333 120.39060 B(19,11,33) 117.98704 0.00000 0.02619 118.01323 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47381 -0.00000 0.00227 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 0.00000 0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00113 -0.00113 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 0.00000 0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00169 0.00000 0.00457 0.00288 D(3,1,5,27) 180.00164 -0.00000 -0.00468 179.99697 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00090 0.00090 D(3,13,19,11) 180.00102 -0.00000 -0.00233 179.99869 D(3,13,19,21) -0.00132 0.00000 0.00295 0.00164 D(4,2,6,22) -0.00000 0.00000 0.00102 0.00102 D(4,2,6,28) 180.00123 -0.00000 -0.00343 179.99780 D(4,14,8,16) 180.00088 -0.00000 -0.00088 180.00000 D(4,14,8,30) -0.00000 0.00000 0.00101 0.00101 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00098 0.00000 0.00214 0.00116 D(5,1,3,13) 0.00121 -0.00000 -0.00341 -0.00220 D(5,1,3,25) 180.00000 -0.00000 -0.00097 179.99903 D(5,21,19,11) 179.99863 0.00000 0.00315 180.00178 D(5,21,19,13) 0.00095 -0.00000 -0.00209 -0.00114 D(6,2,4,14) 0.00000 -0.00000 -0.00116 -0.00116 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00111 -0.00000 -0.00246 -0.00135 D(7,13,3,25) 0.00000 -0.00000 -0.00086 -0.00086 D(7,13,19,11) 0.00121 -0.00000 -0.00272 -0.00151 D(7,13,19,21) 179.99887 0.00000 0.00256 180.00143 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00118 -0.00118 D(8,14,4,26) 0.00000 -0.00000 -0.00109 -0.00109 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 179.99905 0.00000 0.00212 180.00117 D(8,16,10,17) 179.99916 0.00000 0.00207 180.00123 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 -0.00101 179.99899 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00106 -0.00106 D(9,15,17,10) -0.00000 0.00000 0.00129 0.00129 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00089 0.00089 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00091 180.00091 D(10,16,8,30) 0.00000 -0.00000 -0.00083 -0.00083 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00081 -0.00000 -0.00173 179.99909 D(10,17,11,33) 0.00092 -0.00000 -0.00218 -0.00126 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00093 0.00093 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00114 -0.00000 -0.00331 179.99783 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00111 0.00000 0.00208 0.00098 D(13,19,11,33) 179.99879 0.00000 0.00253 180.00132 D(14,4,2,24) 180.00096 -0.00000 -0.00255 179.99841 D(14,8,16,18) -0.00114 0.00000 0.00258 0.00143 D(14,20,12,18) -0.00000 0.00000 0.00152 0.00152 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00110 -0.00110 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00084 -0.00000 -0.00084 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00083 -0.00083 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00116 -0.00000 -0.00302 179.99814 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00115 -0.00115 D(17,15,9,31) 180.00000 -0.00000 -0.00117 179.99883 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00107 179.99893 D(19,13,7,29) 179.99902 0.00000 0.00210 180.00111 D(19,21,5,27) 179.99730 0.00000 0.00735 180.00465 D(20,14,4,26) 180.00000 -0.00000 -0.00108 179.99892 D(20,14,8,30) 180.00000 0.00000 0.00099 180.00099 D(20,22,6,28) 179.99802 0.00000 0.00539 180.00342 D(21,5,1,23) 179.99837 0.00000 0.00448 180.00285 D(21,19,11,33) 0.00105 -0.00000 -0.00257 -0.00152 D(22,6,2,24) 179.99916 0.00000 0.00228 180.00144 D(22,20,12,34) 0.00099 -0.00000 -0.00262 -0.00163 D(23,1,3,25) 0.00000 -0.00000 -0.00094 -0.00094 D(23,1,5,27) 0.00171 -0.00000 -0.00477 -0.00306 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00178 -0.00178 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809185904 -0.4092161905 -0.3939425614 C 6.0809185204 0.4092146895 0.3939466711 C -4.9589525392 -1.1376801399 -0.6378411154 C 4.9589516438 1.1376704795 0.6378661021 C -5.9465600428 0.9183665508 0.1340146395 C 5.9465587634 -0.9183797704 -0.1339807829 C -2.4839111899 -1.2395393241 -0.5832135438 C 2.4839103265 1.2395322614 0.5832316245 C -0.0227605676 -1.3091448489 -0.5163924765 C 0.0227604671 1.3091447757 0.5163917782 C -2.4369955489 1.3828253048 0.4512309886 C 2.4369958086 -1.3828242595 -0.4512342774 C -3.6748243513 -0.5670298843 -0.3639800217 C 3.6748240515 0.5670268407 0.3639878753 C -1.2343961740 -0.6419197356 -0.3000470779 C 1.2343962900 0.6419213103 0.3000418826 C -1.2120267873 0.7123640808 0.2341204440 C 1.2120266711 -0.7123657362 -0.2341176425 C -3.6519557832 0.7831023433 0.1685400004 C 3.6519567803 -0.7830922659 -0.1685657398 N -4.8113658027 1.4951939700 0.4045971300 N 4.8113653916 -1.4951987187 -0.4045846851 H -7.0698804496 -0.8068344032 -0.5884074886 H 7.0698820910 0.8068503819 0.5883672336 H -5.0150959023 -2.1453631558 -1.0368069154 H 5.0150952985 2.1453567552 1.0368240337 H -6.8452663445 1.5005799222 0.3288162015 H 6.8452688147 -1.5005546867 -0.3288799676 H -2.5046310437 -2.2493375068 -0.9816569444 H 2.5046302721 2.2493335615 0.9816679195 H -0.0393180515 -2.3185969942 -0.9145235330 H 0.0393174335 2.3185922434 0.9145356226 H -2.4472328027 2.3912626317 0.8479567845 H 2.4472333476 -2.3912604819 -0.8479621583 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938958381 -0.408954210352 -0.393846567641 C 6.080938872016 0.408953316826 0.393848154745 C -4.958978443647 -1.137609638895 -0.637833391610 C 4.958978789578 1.137612243236 0.637826274553 C -5.946694038601 0.918391951455 0.133970555788 C 5.946694709456 -0.918384388218 -0.133990341828 C -2.483844565818 -1.239612007136 -0.583236985982 C 2.483845256478 1.239617839486 0.583222364335 C -0.022680990901 -1.309083468843 -0.516372678929 C 0.022681051860 1.309083750999 0.516372984871 C -2.436999403726 1.382627698411 0.451169289775 C 2.436999297558 -1.382626861674 -0.451170839256 C -3.674782816198 -0.567379900965 -0.364110861688 C 3.674783010182 0.567381462895 0.364106904113 C -1.234391300063 -0.642204860546 -0.300147653157 C 1.234391314002 0.642204729883 0.300149069858 C -1.212112441115 0.712471161793 0.234157338461 C 1.212112534674 -0.712469605518 -0.234160075175 C -3.652119407412 0.783157092305 0.168599359864 C 3.652118716945 -0.783163292243 -0.168583414353 N -4.811221600202 1.495111560034 0.404562237950 N 4.811221945328 -1.495106862455 -0.404574682852 H -7.069722153936 -0.806931960281 -0.588406552430 H 7.069720956201 0.806919344625 0.588437657788 H -5.015646498804 -2.145316937332 -1.036827682142 H 5.015646713054 2.145317057591 1.036826651262 H -6.845275751337 1.500747586660 0.328926695004 H 6.845274388166 -1.500760366900 -0.328895033825 H -2.504771094781 -2.249482090639 -0.981708375558 H 2.504771723042 2.249485226272 0.981700174354 H -0.039154525605 -2.318586621194 -0.914538573308 H 0.039154824181 2.318588876050 0.914533309561 H -2.447480798281 2.391155692442 0.847905900491 H 2.447480686087 -2.391153517773 -0.847911213041 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:32:38 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405228 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183445 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924711 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475488 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343425 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458150 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961547 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238250 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546372 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612451 -4.90661e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341737 -1.07293e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705376 -3.63639e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952440 -2.47064e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958807 -6.36646e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960751 -1.94404e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960751 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267835548 Two-Electron Energy = 1901.0678369337251752 DFT Exchange-Correlation Energy = -102.8686922831108603 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196072822 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:33:30 2023 Module time: user time = 199.69 seconds = 3.33 minutes system time = 3.35 seconds = 0.06 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 3740.45 seconds = 62.34 minutes system time = 79.94 seconds = 1.33 minutes total time = 1001 seconds = 16.68 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:33:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931771290 0.029149169255 0.010945018349 2 0.013931994136 -0.029149012533 -0.010945487369 3 0.038897043380 -0.008764296936 -0.001961943105 4 -0.038896981623 0.008764175105 0.001962273079 5 -0.059546909282 -0.014778190113 -0.008099510798 6 0.059547401488 0.014778165803 0.008099358005 7 0.010417194137 -0.006575715621 -0.002190704362 8 -0.010417194292 0.006575690734 0.002190535919 9 -0.000047444058 -0.006447629971 -0.002540868219 10 0.000047060976 0.006447640116 0.002540825777 11 0.010869158834 0.001240367813 0.000904284623 12 -0.010868606722 -0.001240280137 -0.000904524345 13 -0.023390882456 0.030943615695 0.011289631038 14 0.023390797953 -0.030943779995 -0.011289889438 15 -0.004067042546 0.032753310776 0.012742173655 16 0.004066984314 -0.032753622413 -0.012742272803 17 -0.003172710402 -0.030825676327 -0.012260220563 18 0.003172682981 0.030825484289 0.012260260159 19 0.007458424609 -0.018424613909 -0.006969363993 20 -0.007458617089 0.018424065491 0.006969741516 21 0.047727681482 -0.011637237490 -0.002755325275 22 -0.047728169712 0.011637323850 0.002755232147 23 0.001182917816 0.000993792733 0.000436702221 24 -0.001182945012 -0.000993862653 -0.000436589294 25 -0.002021270534 0.000623941984 0.000168302936 26 0.002021308578 -0.000623709902 -0.000168238171 27 -0.002352338912 -0.006380273566 -0.002602424416 28 0.002352223138 0.006380333406 0.002602638962 29 -0.000504752590 -0.000201001448 -0.000098472832 30 0.000504759205 0.000201405440 0.000098626756 31 -0.000247974286 -0.000755203852 -0.000306865076 32 0.000247975049 0.000755397214 0.000306964414 33 0.001996948444 0.001066102892 0.000496286546 34 -0.001996945613 -0.001065875688 -0.000496156088 *** tstop() called on red465.cluster.local at Wed Feb 15 19:33:50 2023 Module time: user time = 67.20 seconds = 1.12 minutes system time = 1.63 seconds = 0.03 minutes total time = 20 seconds = 0.33 minutes Total time: user time = 3807.66 seconds = 63.46 minutes system time = 81.57 seconds = 1.36 minutes total time = 1021 seconds = 17.02 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04937 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68810 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719359206 -0.4024799676 -0.3909504934 C 6.0719356989 0.4024789731 0.3909518886 C -4.9416716246 -1.1359136691 -0.6364972211 C 4.9416714929 1.1359127420 0.6364986800 C -5.9451897658 0.9113971273 0.1312917908 C 5.9451896703 -0.9113974483 -0.1312918860 C -2.4779874109 -1.2440163900 -0.5847465706 C 2.4779876960 1.2440160235 0.5847478644 C -0.0217376960 -1.3133295840 -0.5180066250 C 0.0217380713 1.3133303742 0.5180065239 C -2.4325604863 1.3892814775 0.4539541831 C 2.4325602367 -1.3892807560 -0.4539550335 C -3.6761521040 -0.5606750350 -0.3615257834 C 3.6761520820 0.5606746971 0.3615264081 C -1.2354485460 -0.6393056922 -0.2990494327 C 1.2354487929 0.6393064801 0.2990496903 C -1.2145714892 0.7096626131 0.2329579750 C 1.2145715708 -0.7096615277 -0.2329581463 C -3.6544845098 0.7854207479 0.1693792801 C 3.6544844845 -0.7854201154 -0.1693809062 N -4.7977198048 1.4923052782 0.4039751400 N 4.7977196245 -1.4923049735 -0.4039769617 H -7.0509544321 -0.8224169216 -0.5937982255 H 7.0509542242 0.8224159270 0.5937994354 H -5.0153069272 -2.1413934914 -1.0352618294 H 5.0153069284 2.1413917746 1.0352648300 H -6.8299315730 1.5053410863 0.3313061795 H 6.8299314746 -1.5053399285 -0.3313103581 H -2.5022745524 -2.2524579202 -0.9827887672 H 2.5022752365 2.2524568859 0.9827906078 H -0.0384335047 -2.3213740099 -0.9156021995 H 0.0384338714 2.3213743668 0.9156019795 H -2.4358491073 2.3967028331 0.8505388860 H 2.4358482987 -2.3967019772 -0.8505409032 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935920624 -0.402479967560 -0.390950493379 C 6.071935698896 0.402478973060 0.390951888627 C -4.941671624603 -1.135913669071 -0.636497221059 C 4.941671492906 1.135912741966 0.636498680014 C -5.945189765800 0.911397127340 0.131291790798 C 5.945189670330 -0.911397448304 -0.131291885991 C -2.477987410932 -1.244016390036 -0.584746570624 C 2.477987696013 1.244016023493 0.584747864439 C -0.021737695976 -1.313329584050 -0.518006624995 C 0.021738071286 1.313330374177 0.518006523918 C -2.432560486272 1.389281477530 0.453954183092 C 2.432560236683 -1.389280756032 -0.453955033516 C -3.676152104031 -0.560675034990 -0.361525783351 C 3.676152081972 0.560674697072 0.361526408128 C -1.235448545961 -0.639305692228 -0.299049432722 C 1.235448792851 0.639306480077 0.299049690258 C -1.214571489157 0.709662613101 0.232957975032 C 1.214571570845 -0.709661527745 -0.232958146333 C -3.654484509801 0.785420747947 0.169379280129 C 3.654484484466 -0.785420115361 -0.169380906169 N -4.797719804836 1.492305278249 0.403975140015 N 4.797719624526 -1.492304973478 -0.403976961706 H -7.050954432093 -0.822416921591 -0.593798225493 H 7.050954224214 0.822415926982 0.593799435450 H -5.015306927234 -2.141393491419 -1.035261829390 H 5.015306928436 2.141391774565 1.035264830032 H -6.829931573000 1.505341086287 0.331306179545 H 6.829931474560 -1.505339928491 -0.331310358131 H -2.502274552356 -2.252457920154 -0.982788767187 H 2.502275236488 2.252456885881 0.982790607755 H -0.038433504676 -2.321374009898 -0.915602199537 H 0.038433871409 2.321374366795 0.915601979530 H -2.435849107268 2.396702833127 0.850538886034 H 2.435848298737 -2.396701977243 -0.850540903213 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:33:51 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935920624 -0.402479967560 -0.390950493379 12.000000000000 C 6.071935698896 0.402478973060 0.390951888627 12.000000000000 C -4.941671624603 -1.135913669071 -0.636497221059 12.000000000000 C 4.941671492906 1.135912741966 0.636498680014 12.000000000000 C -5.945189765800 0.911397127340 0.131291790798 12.000000000000 C 5.945189670330 -0.911397448304 -0.131291885991 12.000000000000 C -2.477987410932 -1.244016390036 -0.584746570624 12.000000000000 C 2.477987696013 1.244016023493 0.584747864439 12.000000000000 C -0.021737695976 -1.313329584050 -0.518006624995 12.000000000000 C 0.021738071286 1.313330374177 0.518006523918 12.000000000000 C -2.432560486272 1.389281477530 0.453954183092 12.000000000000 C 2.432560236683 -1.389280756032 -0.453955033516 12.000000000000 C -3.676152104031 -0.560675034990 -0.361525783351 12.000000000000 C 3.676152081972 0.560674697072 0.361526408128 12.000000000000 C -1.235448545961 -0.639305692228 -0.299049432722 12.000000000000 C 1.235448792851 0.639306480077 0.299049690258 12.000000000000 C -1.214571489157 0.709662613101 0.232957975032 12.000000000000 C 1.214571570845 -0.709661527745 -0.232958146333 12.000000000000 C -3.654484509801 0.785420747947 0.169379280129 12.000000000000 C 3.654484484466 -0.785420115361 -0.169380906169 12.000000000000 N -4.797719804836 1.492305278249 0.403975140015 14.003074004430 N 4.797719624526 -1.492304973478 -0.403976961706 14.003074004430 H -7.050954432093 -0.822416921591 -0.593798225493 1.007825032230 H 7.050954224214 0.822415926982 0.593799435450 1.007825032230 H -5.015306927234 -2.141393491419 -1.035261829390 1.007825032230 H 5.015306928436 2.141391774565 1.035264830032 1.007825032230 H -6.829931573000 1.505341086287 0.331306179545 1.007825032230 H 6.829931474560 -1.505339928491 -0.331310358131 1.007825032230 H -2.502274552356 -2.252457920154 -0.982788767187 1.007825032230 H 2.502275236488 2.252456885881 0.982790607755 1.007825032230 H -0.038433504676 -2.321374009898 -0.915602199537 1.007825032230 H 0.038433871409 2.321374366795 0.915601979530 1.007825032230 H -2.435849107268 2.396702833127 0.850538886034 1.007825032230 H 2.435848298737 -2.396701977243 -0.850540903213 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26949 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666243409090384 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699010 Total Blocks = 5117 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.493 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778057913E-05. Reciprocal condition number of the overlap matrix is 8.2336433300E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829261125701 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134676878 -1.73387e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606275773789 9.56859e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025540361 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612359206 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592397859 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746356281 -1.53958e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793517265 -4.71610e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798371124 -4.85386e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798830465 -4.59340e-09 7.74470e-08 DIIS @DF-RKS iter 10: -879.06931798897620 -6.71548e-10 1.81173e-08 DIIS @DF-RKS iter 11: -879.06931798900723 -3.10365e-11 8.37275e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643000 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798900723 => Energetics <= Nuclear Repulsion Energy = 1506.6662434090903844 One-Electron Energy = -4179.4616640063477462 Two-Electron Energy = 1896.5642835149496932 DFT Exchange-Correlation Energy = -102.8381809066995203 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179890072315 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000000 0.0000003 0.0000002 Dipole Y : 0.0000050 0.0000136 0.0000185 Dipole Z : 0.0000076 0.0000000 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:34:34 2023 Module time: user time = 164.65 seconds = 2.74 minutes system time = 2.65 seconds = 0.04 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 3977.73 seconds = 66.30 minutes system time = 84.34 seconds = 1.41 minutes total time = 1065 seconds = 17.75 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:34:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935920624 -0.402479967560 -0.390950493379 12.000000000000 C 6.071935698896 0.402478973060 0.390951888627 12.000000000000 C -4.941671624603 -1.135913669071 -0.636497221059 12.000000000000 C 4.941671492906 1.135912741966 0.636498680014 12.000000000000 C -5.945189765800 0.911397127340 0.131291790798 12.000000000000 C 5.945189670330 -0.911397448304 -0.131291885991 12.000000000000 C -2.477987410932 -1.244016390036 -0.584746570624 12.000000000000 C 2.477987696013 1.244016023493 0.584747864439 12.000000000000 C -0.021737695976 -1.313329584050 -0.518006624995 12.000000000000 C 0.021738071286 1.313330374177 0.518006523918 12.000000000000 C -2.432560486272 1.389281477530 0.453954183092 12.000000000000 C 2.432560236683 -1.389280756032 -0.453955033516 12.000000000000 C -3.676152104031 -0.560675034990 -0.361525783351 12.000000000000 C 3.676152081972 0.560674697072 0.361526408128 12.000000000000 C -1.235448545961 -0.639305692228 -0.299049432722 12.000000000000 C 1.235448792851 0.639306480077 0.299049690258 12.000000000000 C -1.214571489157 0.709662613101 0.232957975032 12.000000000000 C 1.214571570845 -0.709661527745 -0.232958146333 12.000000000000 C -3.654484509801 0.785420747947 0.169379280129 12.000000000000 C 3.654484484466 -0.785420115361 -0.169380906169 12.000000000000 N -4.797719804836 1.492305278249 0.403975140015 14.003074004430 N 4.797719624526 -1.492304973478 -0.403976961706 14.003074004430 H -7.050954432093 -0.822416921591 -0.593798225493 1.007825032230 H 7.050954224214 0.822415926982 0.593799435450 1.007825032230 H -5.015306927234 -2.141393491419 -1.035261829390 1.007825032230 H 5.015306928436 2.141391774565 1.035264830032 1.007825032230 H -6.829931573000 1.505341086287 0.331306179545 1.007825032230 H 6.829931474560 -1.505339928491 -0.331310358131 1.007825032230 H -2.502274552356 -2.252457920154 -0.982788767187 1.007825032230 H 2.502275236488 2.252456885881 0.982790607755 1.007825032230 H -0.038433504676 -2.321374009898 -0.915602199537 1.007825032230 H 0.038433871409 2.321374366795 0.915601979530 1.007825032230 H -2.435849107268 2.396702833127 0.850538886034 1.007825032230 H 2.435848298737 -2.396701977243 -0.850540903213 1.007825032230 Nuclear repulsion = 1506.666243409090384 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699010 Total Blocks = 5117 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154552147 0.011046083194 0.004267308463 2 0.002154522229 -0.011046136595 -0.004267289890 3 0.013043525039 -0.003799166144 -0.000996788208 4 -0.013043553010 0.003799213358 0.000996668196 5 -0.010166086116 -0.009697783329 -0.004207697709 6 0.010166124114 0.009697621844 0.004208067971 7 0.006407390859 -0.007516905331 -0.002714719245 8 -0.006407314863 0.007516925962 0.002714825086 9 0.000206065698 -0.006620124609 -0.002599046964 10 -0.000206107302 0.006620228596 0.002599052106 11 0.002648097848 0.005670773127 0.002334635387 12 -0.002648056159 -0.005670767916 -0.002334447723 13 -0.013478329446 0.007840208999 0.002571472488 14 0.013478343513 -0.007840290783 -0.002571405178 15 -0.003246486580 0.008134909086 0.003079123928 16 0.003246578926 -0.008135024492 -0.003079211802 17 -0.003099233721 -0.008133840593 -0.003321644939 18 0.003099247181 0.008133697620 0.003321607796 19 -0.010724022373 -0.001691797397 -0.001077129615 20 0.010723996309 0.001691719829 0.001076690701 21 0.015615032656 -0.000148447087 0.000539349167 22 -0.015615148010 0.000148535406 -0.000539271113 23 0.000405545424 -0.001873994216 -0.000722472661 24 -0.000405551574 0.001874015106 0.000722428021 25 -0.001732552415 0.000504737948 0.000132472906 26 0.001732557191 -0.000504721088 -0.000132422305 27 0.002720018271 -0.000120970593 0.000056344496 28 -0.002720040758 0.000121068339 -0.000056531480 29 -0.000110221314 0.000374146127 0.000143097084 30 0.000110215142 -0.000374079569 -0.000143097555 31 0.000008578201 0.000540589097 0.000213207403 32 -0.000008570103 -0.000540518063 -0.000213178750 33 0.000483766063 -0.000301111525 -0.000100074732 34 -0.000483778632 0.000301205667 0.000100078501 *** tstop() called on red465.cluster.local at Wed Feb 15 19:34:52 2023 Module time: user time = 65.81 seconds = 1.10 minutes system time = 1.56 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4043.55 seconds = 67.39 minutes system time = 85.90 seconds = 1.43 minutes total time = 1083 seconds = 18.05 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429594 -0.76057691 -0.73878936 6.000000 12.000000 11.47429552 0.76057503 0.73879200 6.000000 12.000000 -9.33840597 -2.14656574 -1.20280543 6.000000 12.000000 9.33840572 2.14656398 1.20280818 6.000000 12.000000 -11.23478042 1.72229096 0.24810553 6.000000 12.000000 11.23478024 -1.72229157 -0.24810571 6.000000 12.000000 -4.68271755 -2.35085027 -1.10501087 6.000000 12.000000 4.68271809 2.35084958 1.10501332 6.000000 12.000000 -0.04107829 -2.48183323 -0.97889065 6.000000 12.000000 0.04107900 2.48183472 0.97889046 6.000000 12.000000 -4.59687310 2.62536150 0.85784908 6.000000 12.000000 4.59687263 -2.62536014 -0.85785069 6.000000 12.000000 -6.94692067 -1.05952226 -0.68318472 6.000000 12.000000 6.94692063 1.05952162 0.68318590 6.000000 12.000000 -2.33465939 -1.20811267 -0.56512153 6.000000 12.000000 2.33465986 1.20811416 0.56512201 6.000000 12.000000 -2.29520747 1.34106798 0.44022677 6.000000 12.000000 2.29520763 -1.34106593 -0.44022710 6.000000 12.000000 -6.90597485 1.48423011 0.32008045 6.000000 12.000000 6.90597481 -1.48422891 -0.32008352 7.000000 14.003074 -9.06637646 2.82004827 0.76340238 7.000000 14.003074 9.06637612 -2.82004770 -0.76340582 1.000000 1.007825 -13.32437280 -1.55414274 -1.12211602 1.000000 1.007825 13.32437241 1.55414086 1.12211831 1.000000 1.007825 -9.47755653 -4.04664723 -1.95636133 1.000000 1.007825 9.47755653 4.04664398 1.95636700 1.000000 1.007825 -12.90670013 2.84468238 0.62607794 1.000000 1.007825 12.90669994 -2.84468019 -0.62608584 1.000000 1.007825 -4.72861359 -4.25652858 -1.85720161 1.000000 1.007825 4.72861489 4.25652662 1.85720509 1.000000 1.007825 -0.07262880 -4.38676111 -1.73023740 1.000000 1.007825 0.07262949 4.38676179 1.73023698 1.000000 1.007825 -4.60308770 4.52911196 1.60728555 1.000000 1.007825 4.60308617 -4.52911034 -1.60728937 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001937 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430497 B(3,13,19) = 2.051209 117.525595 B(4,2,6) = 2.080521 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430489 B(4,14,20) = 2.051209 117.525592 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557252 B(7,15,17) = 2.077804 119.049375 B(8,14,20) = 2.095162 120.043919 B(8,16,10) = 2.121575 121.557281 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393373 B(9,18,12) = 2.118116 121.359116 B(9,18,16) = 2.079144 119.126200 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359158 B(10,17,15) = 2.079144 119.126178 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440289 B(11,19,21) = 2.066304 118.390487 B(12,18,16) = 2.085925 119.514685 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390487 B(13,3,25) = 2.104240 120.564085 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169225 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169238 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480434 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480451 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078115 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514167 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03389 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03389 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00597 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00225 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00262 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49400 119.49594 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49401 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61668 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83931 123.26981 B(3,13,19) 117.52560 -0.00020 -0.62782 116.89778 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83933 123.26982 B(4,14,20) 117.52559 -0.00020 -0.62782 116.89777 B(5,1,23) 120.52061 -0.00015 -0.71650 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88484 B(6,2,24) 120.52060 -0.00015 -0.71650 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88482 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83241 B(7,15,9) 121.55725 0.00017 0.63630 122.19355 B(7,15,17) 119.04937 -0.00010 -0.35589 118.69349 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63630 122.19358 B(8,16,18) 119.04936 -0.00010 -0.35589 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28041 119.11296 B(9,18,12) 121.35912 0.00019 0.68687 122.04599 B(9,18,16) 119.12620 -0.00004 -0.20492 118.92128 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11295 B(10,17,11) 121.35916 0.00019 0.68687 122.04602 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92126 B(11,17,15) 119.51466 -0.00015 -0.48195 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22860 119.21169 B(11,19,21) 118.39049 0.00013 0.30507 118.69555 B(12,18,16) 119.51468 -0.00015 -0.48195 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30506 118.69555 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34505 B(13,19,21) 122.16922 -0.00010 -0.07646 122.09276 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34502 B(14,20,22) 122.16924 -0.00010 -0.07646 122.09278 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48532 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09631 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07811 0.00014 0.61970 121.69782 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24617 118.93793 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53437 117.87334 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35835 115.94623 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821492016 -0.4064226807 -0.3928993461 C 6.0821494674 0.4064277020 0.3928877431 C -4.9584722828 -1.1368070077 -0.6374938694 C 4.9584720394 1.1368082786 0.6374909269 C -5.9486240439 0.9157175445 0.1328490877 C 5.9486249812 -0.9157102818 -0.1328663475 C -2.4829331713 -1.2413247321 -0.5838783592 C 2.4829333234 1.2413271834 0.5838712035 C -0.0215063230 -1.3099118613 -0.5166430592 C 0.0215060308 1.3099059080 0.5166577297 C -2.4381210326 1.3823542812 0.4510199052 C 2.4381207481 -1.3823572173 -0.4510125438 C -3.6768698307 -0.5682677955 -0.3645404855 C 3.6768697633 0.5682686700 0.3645383172 C -1.2349938342 -0.6433236296 -0.3006096699 C 1.2349935343 0.6433207090 0.3006176405 C -1.2139491590 0.7120234892 0.2339149414 C 1.2139488465 -0.7120266500 -0.2339059913 C -3.6573469176 0.7834293011 0.1684975577 C 3.6573468531 -0.7834319665 -0.1684903873 N -4.8125214555 1.4933129355 0.4038057046 N 4.8125221629 -1.4933097035 -0.4038139492 H -7.0681363031 -0.8107395707 -0.5898660539 H 7.0681362382 0.8107424457 0.5898604593 H -5.0234438807 -2.1435844448 -1.0364452091 H 5.0234434825 2.1435856454 1.0364418324 H -6.8416025972 1.5052487884 0.3308149838 H 6.8416034887 -1.5052428286 -0.3308286393 H -2.5067342187 -2.2503953705 -0.9821469789 H 2.5067343294 2.2503953531 0.9821445819 H -0.0374870520 -2.3188315634 -0.9145556675 H 0.0374867040 2.3188248503 0.9145706459 H -2.4488524862 2.3902382499 0.8475009915 H 2.4488517973 -2.3902440316 -0.8474876954 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082149201589 -0.406422680706 -0.392899346121 C 6.082149467384 0.406427702025 0.392887743088 C -4.958472282845 -1.136807007702 -0.637493869397 C 4.958472039381 1.136808278624 0.637490926940 C -5.948624043930 0.915717544461 0.132849087736 C 5.948624981169 -0.915710281769 -0.132866347468 C -2.482933171343 -1.241324732102 -0.583878359209 C 2.482933323351 1.241327183420 0.583871203494 C -0.021506323032 -1.309911861348 -0.516643059192 C 0.021506030760 1.309905907999 0.516657729721 C -2.438121032628 1.382354281185 0.451019905190 C 2.438120748119 -1.382357217318 -0.451012543767 C -3.676869830679 -0.568267795482 -0.364540485505 C 3.676869763265 0.568268670022 0.364538317202 C -1.234993834235 -0.643323629560 -0.300609669881 C 1.234993534319 0.643320709029 0.300617640491 C -1.213949159005 0.712023489249 0.233914941414 C 1.213948846528 -0.712026650032 -0.233905991333 C -3.657346917632 0.783429301147 0.168497557706 C 3.657346853063 -0.783431966515 -0.168490387342 N -4.812521455527 1.493312935503 0.403805704601 N 4.812522162922 -1.493309703455 -0.403813949200 H -7.068136303136 -0.810739570724 -0.589866053889 H 7.068136238179 0.810742445655 0.589860459322 H -5.023443880677 -2.143584444769 -1.036445209115 H 5.023443482517 2.143585645440 1.036441832376 H -6.841602597185 1.505248788442 0.330814983835 H 6.841603488673 -1.505242828561 -0.330828639280 H -2.506734218750 -2.250395370473 -0.982146978885 H 2.506734329374 2.250395353124 0.982144581885 H -0.037487052009 -2.318831563385 -0.914555667502 H 0.037486704012 2.318824850275 0.914570645896 H -2.448852486152 2.390238249872 0.847500991548 H 2.448851797336 -2.390244031572 -0.847487695363 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:34:54 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149201589 -0.406422680706 -0.392899346121 12.000000000000 C 6.082149467384 0.406427702025 0.392887743088 12.000000000000 C -4.958472282845 -1.136807007702 -0.637493869397 12.000000000000 C 4.958472039381 1.136808278624 0.637490926940 12.000000000000 C -5.948624043930 0.915717544461 0.132849087736 12.000000000000 C 5.948624981169 -0.915710281769 -0.132866347468 12.000000000000 C -2.482933171343 -1.241324732102 -0.583878359209 12.000000000000 C 2.482933323351 1.241327183420 0.583871203494 12.000000000000 C -0.021506323032 -1.309911861348 -0.516643059192 12.000000000000 C 0.021506030760 1.309905907999 0.516657729721 12.000000000000 C -2.438121032628 1.382354281185 0.451019905190 12.000000000000 C 2.438120748119 -1.382357217318 -0.451012543767 12.000000000000 C -3.676869830679 -0.568267795482 -0.364540485505 12.000000000000 C 3.676869763265 0.568268670022 0.364538317202 12.000000000000 C -1.234993834235 -0.643323629560 -0.300609669881 12.000000000000 C 1.234993534319 0.643320709029 0.300617640491 12.000000000000 C -1.213949159005 0.712023489249 0.233914941414 12.000000000000 C 1.213948846528 -0.712026650032 -0.233905991333 12.000000000000 C -3.657346917632 0.783429301147 0.168497557706 12.000000000000 C 3.657346853063 -0.783431966515 -0.168490387342 12.000000000000 N -4.812521455527 1.493312935503 0.403805704601 14.003074004430 N 4.812522162922 -1.493309703455 -0.403813949200 14.003074004430 H -7.068136303136 -0.810739570724 -0.589866053889 1.007825032230 H 7.068136238179 0.810742445655 0.589860459322 1.007825032230 H -5.023443880677 -2.143584444769 -1.036445209115 1.007825032230 H 5.023443482517 2.143585645440 1.036441832376 1.007825032230 H -6.841602597185 1.505248788442 0.330814983835 1.007825032230 H 6.841603488673 -1.505242828561 -0.330828639280 1.007825032230 H -2.506734218750 -2.250395370473 -0.982146978885 1.007825032230 H 2.506734329374 2.250395353124 0.982144581885 1.007825032230 H -0.037487052009 -2.318831563385 -0.914555667502 1.007825032230 H 0.037486704012 2.318824850275 0.914570645896 1.007825032230 H -2.448852486152 2.390238249872 0.847500991548 1.007825032230 H 2.448851797336 -2.390244031572 -0.847487695363 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88757 B = 118.55787 C = 108.87375 [MHz] Nuclear repulsion = 1505.230689132002226 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.487 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523477310E-05. Reciprocal condition number of the overlap matrix is 8.0510530503E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954891042528 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065361852 -1.31174e-03 3.42490e-05 DIIS @DF-RKS iter 2: -879.07072510761327 1.35546e-04 5.10301e-05 DIIS @DF-RKS iter 3: -879.07098929543611 -2.64188e-04 8.26109e-06 DIIS @DF-RKS iter 4: -879.07099615297034 -6.85753e-06 2.69655e-06 DIIS @DF-RKS iter 5: -879.07099692697125 -7.74001e-07 7.73847e-07 DIIS @DF-RKS iter 6: -879.07099699746891 -7.04977e-08 4.62634e-07 DIIS @DF-RKS iter 7: -879.07099702032042 -2.28515e-08 1.78827e-07 DIIS @DF-RKS iter 8: -879.07099702396647 -3.64605e-09 4.83505e-08 DIIS @DF-RKS iter 9: -879.07099702420396 -2.37492e-10 2.27617e-08 DIIS @DF-RKS iter 10: -879.07099702425899 -5.50244e-11 1.04629e-08 DIIS @DF-RKS iter 11: -879.07099702426865 -9.66338e-12 4.70812e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651385 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186460 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890806 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756060 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101286 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242541 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334078 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425654 133A 0.430767 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874365 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100850 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372285 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529590 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655725 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804275 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884088 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996979 308A 1.999389 309A 2.003109 310A 2.041560 311A 2.044958 312A 2.079207 313A 2.082754 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124238 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225863 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432578 338A 2.437407 339A 2.449140 340A 2.461614 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567916 350A 2.582112 351A 2.589247 352A 2.593691 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648870 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745862 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891160 384A 2.899891 385A 2.904644 386A 2.936051 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966413 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346006 407A 3.356048 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445959 413A 3.454982 414A 3.470205 415A 3.480172 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656962 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121900 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515144 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219332 446A 5.222886 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885009 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077383 460A 24.090282 461A 24.095815 462A 24.109518 463A 24.125203 464A 24.132183 465A 24.161161 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702426865 => Energetics <= Nuclear Repulsion Energy = 1505.2306891320022260 One-Electron Energy = -4176.5673998666316038 Two-Electron Energy = 1895.0981615737457560 DFT Exchange-Correlation Energy = -102.8324478633849566 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970242685358 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000065 0.0000060 -0.0000004 Dipole Y : -0.0000280 0.0000295 0.0000015 Dipole Z : 0.0000535 -0.0000463 0.0000072 Magnitude : 0.0000074 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:35:36 2023 Module time: user time = 164.90 seconds = 2.75 minutes system time = 2.68 seconds = 0.04 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 4214.47 seconds = 70.24 minutes system time = 88.72 seconds = 1.48 minutes total time = 1127 seconds = 18.78 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:35:36 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149201589 -0.406422680706 -0.392899346121 12.000000000000 C 6.082149467384 0.406427702025 0.392887743088 12.000000000000 C -4.958472282845 -1.136807007702 -0.637493869397 12.000000000000 C 4.958472039381 1.136808278624 0.637490926940 12.000000000000 C -5.948624043930 0.915717544461 0.132849087736 12.000000000000 C 5.948624981169 -0.915710281769 -0.132866347468 12.000000000000 C -2.482933171343 -1.241324732102 -0.583878359209 12.000000000000 C 2.482933323351 1.241327183420 0.583871203494 12.000000000000 C -0.021506323032 -1.309911861348 -0.516643059192 12.000000000000 C 0.021506030760 1.309905907999 0.516657729721 12.000000000000 C -2.438121032628 1.382354281185 0.451019905190 12.000000000000 C 2.438120748119 -1.382357217318 -0.451012543767 12.000000000000 C -3.676869830679 -0.568267795482 -0.364540485505 12.000000000000 C 3.676869763265 0.568268670022 0.364538317202 12.000000000000 C -1.234993834235 -0.643323629560 -0.300609669881 12.000000000000 C 1.234993534319 0.643320709029 0.300617640491 12.000000000000 C -1.213949159005 0.712023489249 0.233914941414 12.000000000000 C 1.213948846528 -0.712026650032 -0.233905991333 12.000000000000 C -3.657346917632 0.783429301147 0.168497557706 12.000000000000 C 3.657346853063 -0.783431966515 -0.168490387342 12.000000000000 N -4.812521455527 1.493312935503 0.403805704601 14.003074004430 N 4.812522162922 -1.493309703455 -0.403813949200 14.003074004430 H -7.068136303136 -0.810739570724 -0.589866053889 1.007825032230 H 7.068136238179 0.810742445655 0.589860459322 1.007825032230 H -5.023443880677 -2.143584444769 -1.036445209115 1.007825032230 H 5.023443482517 2.143585645440 1.036441832376 1.007825032230 H -6.841602597185 1.505248788442 0.330814983835 1.007825032230 H 6.841603488673 -1.505242828561 -0.330828639280 1.007825032230 H -2.506734218750 -2.250395370473 -0.982146978885 1.007825032230 H 2.506734329374 2.250395353124 0.982144581885 1.007825032230 H -0.037487052009 -2.318831563385 -0.914555667502 1.007825032230 H 0.037486704012 2.318824850275 0.914570645896 1.007825032230 H -2.448852486152 2.390238249872 0.847500991548 1.007825032230 H 2.448851797336 -2.390244031572 -0.847487695363 1.007825032230 Nuclear repulsion = 1505.230689132002226 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000701025267 0.003730425251 0.001442876746 2 0.000701045841 -0.003730168489 -0.001443492996 3 0.002786550677 -0.000310412694 -0.000015248148 4 -0.002786645808 0.000310071319 0.000016169916 5 0.000006407488 -0.003597993419 -0.001418703755 6 -0.000006273352 0.003598663460 0.001417346635 7 0.002214923989 -0.001160545993 -0.000373302616 8 -0.002214904187 0.001161348202 0.000371256196 9 0.000101030997 -0.001025313026 -0.000399706084 10 -0.000100814134 0.001024997523 0.000400513233 11 0.002026410952 0.000879866879 0.000423605346 12 -0.002026621516 -0.000879476791 -0.000424599056 13 -0.002312420013 -0.000395099928 -0.000244279974 14 0.002312369073 0.000395345573 0.000244056981 15 -0.001043947474 -0.000104276233 -0.000080614317 16 0.001043891869 0.000104202384 0.000081545550 17 -0.000804566752 0.000038404364 -0.000016811966 18 0.000804473677 -0.000037820699 0.000016110821 19 -0.004952208915 0.001322779252 0.000333431598 20 0.004952283330 -0.001323480710 -0.000330638173 21 0.001242566344 -0.000748994949 -0.000247503276 22 -0.001242455244 0.000749126151 0.000246568966 23 0.000120968020 -0.000586680114 -0.000226357943 24 -0.000120977865 0.000586515552 0.000226759910 25 -0.000642673740 0.000263991572 0.000079022949 26 0.000642674658 -0.000264015110 -0.000079266160 27 0.000708072058 0.000711901941 0.000308131533 28 -0.000708092257 -0.000712242167 -0.000307344546 29 -0.000275210396 0.000392258477 0.000144267000 30 0.000275189606 -0.000392720651 -0.000143888276 31 -0.000018942417 0.000331426173 0.000129750684 32 0.000018931619 -0.000331701867 -0.000129898994 33 -0.000122064971 -0.000404743638 -0.000164061733 34 0.000122054095 0.000404363245 0.000164301685 *** tstop() called on red465.cluster.local at Wed Feb 15 19:35:55 2023 Module time: user time = 66.52 seconds = 1.11 minutes system time = 1.65 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 4281.00 seconds = 71.35 minutes system time = 90.37 seconds = 1.51 minutes total time = 1146 seconds = 19.10 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359625 -0.76802756 -0.74247216 6.000000 12.000000 11.49359675 0.76803705 0.74245023 6.000000 12.000000 -9.37015462 -2.14825390 -1.20468882 6.000000 12.000000 9.37015416 2.14825630 1.20468326 6.000000 12.000000 -11.24127027 1.73045537 0.25104839 6.000000 12.000000 11.24127204 -1.73044164 -0.25108101 6.000000 12.000000 -4.69206368 -2.34576378 -1.10337019 6.000000 12.000000 4.69206397 2.34576841 1.10335667 6.000000 12.000000 -0.04064106 -2.47537467 -0.97631389 6.000000 12.000000 0.04064051 2.47536342 0.97634161 6.000000 12.000000 -4.60738101 2.61227100 0.85230410 6.000000 12.000000 4.60738047 -2.61227655 -0.85229019 6.000000 12.000000 -6.94827698 -1.07387050 -0.68888168 6.000000 12.000000 6.94827685 1.07387215 0.68887758 6.000000 12.000000 -2.33380011 -1.21570547 -0.56806995 6.000000 12.000000 2.33379955 1.21569995 0.56808501 6.000000 12.000000 -2.29403144 1.34552939 0.44203518 6.000000 12.000000 2.29403085 -1.34553536 -0.44201826 6.000000 12.000000 -6.91138402 1.48046682 0.31841424 6.000000 12.000000 6.91138390 -1.48047185 -0.31840069 7.000000 14.003074 -9.09434752 2.82195247 0.76308219 7.000000 14.003074 9.09434886 -2.82194636 -0.76309777 1.000000 1.007825 -13.35684183 -1.53207575 -1.11468529 1.000000 1.007825 13.35684171 1.53208118 1.11467472 1.000000 1.007825 -9.49293314 -4.05078753 -1.95859759 1.000000 1.007825 9.49293239 4.05078980 1.95859121 1.000000 1.007825 -12.92875517 2.84450796 0.62514972 1.000000 1.007825 12.92875685 -2.84449670 -0.62517552 1.000000 1.007825 -4.73704114 -4.25263092 -1.85598881 1.000000 1.007825 4.73704135 4.25263089 1.85598428 1.000000 1.007825 -0.07084026 -4.38195659 -1.72825974 1.000000 1.007825 0.07083960 4.38194390 1.72828804 1.000000 1.007825 -4.62766052 4.51689567 1.60154477 1.000000 1.007825 4.62765922 -4.51690659 -1.60151964 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428372 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622978 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648151 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669184 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046795 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621918 1.387459 R(12,34) = 2.046795 1.083118 R(13,19) = 2.746024 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085598 119.495936 B(1,3,25) = 2.110819 120.941017 B(1,5,21) = 2.174971 124.616683 B(1,5,27) = 2.084570 119.437083 B(2,4,14) = 2.085598 119.495945 B(2,4,26) = 2.110819 120.941010 B(2,6,22) = 2.174971 124.616685 B(2,6,28) = 2.084571 119.437093 B(3,1,5) = 2.077151 119.011999 B(3,1,23) = 2.115058 121.183888 B(3,13,7) = 2.151464 123.269810 B(3,13,19) = 2.040251 116.897777 B(4,2,6) = 2.077151 119.012002 B(4,2,24) = 2.115058 121.183891 B(4,14,8) = 2.151464 123.269816 B(4,14,20) = 2.040251 116.897769 B(5,1,23) = 2.090976 119.804113 B(5,21,19) = 2.057479 117.884844 B(6,2,24) = 2.090976 119.804107 B(6,22,20) = 2.057478 117.884823 B(7,13,19) = 2.091470 119.832413 B(7,15,9) = 2.132680 122.193552 B(7,15,17) = 2.071592 118.693487 B(8,14,20) = 2.091470 119.832415 B(8,16,10) = 2.132680 122.193577 B(8,16,18) = 2.071592 118.693469 B(9,15,17) = 2.078913 119.112961 B(9,18,12) = 2.130104 122.045988 B(9,18,16) = 2.075568 118.921279 B(10,16,18) = 2.078913 119.112955 B(10,17,11) = 2.130105 122.046024 B(10,17,15) = 2.075567 118.921257 B(11,17,15) = 2.077513 119.032719 B(11,19,13) = 2.080636 119.211687 B(11,19,21) = 2.071628 118.695553 B(12,18,16) = 2.077513 119.032733 B(12,20,14) = 2.080636 119.211675 B(12,20,22) = 2.071628 118.695549 B(13,3,25) = 2.086769 119.563047 B(13,7,15) = 2.121131 121.531876 B(13,7,29) = 2.082964 119.345045 B(13,19,21) = 2.130921 122.092761 B(14,4,26) = 2.086769 119.563045 B(14,8,16) = 2.121132 121.531906 B(14,8,30) = 2.082964 119.345025 B(14,20,22) = 2.130921 122.092776 B(15,7,29) = 2.079090 119.123078 B(15,9,18) = 2.128704 121.965759 B(15,9,31) = 2.078623 119.096311 B(16,8,30) = 2.079090 119.123070 B(16,10,17) = 2.128705 121.965789 B(16,10,32) = 2.078623 119.096305 B(17,10,32) = 2.075858 118.937906 B(17,11,19) = 2.124028 121.697818 B(17,11,33) = 2.101880 120.428843 B(18,9,31) = 2.075858 118.937930 B(18,12,20) = 2.124027 121.697802 B(18,12,34) = 2.101880 120.428847 B(19,11,33) = 2.057278 117.873339 B(20,12,34) = 2.057278 117.873351 B(21,5,27) = 2.023644 115.946234 B(22,6,28) = 2.023643 115.946222 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49594 0.00002 0.03317 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02675 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00726 B(2,4,14) 119.49594 0.00002 0.03316 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61668 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18389 0.00005 0.30952 121.49341 B(3,13,7) 123.26981 -0.00003 -0.00762 123.26219 B(3,13,19) 116.89778 0.00004 0.08352 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26982 -0.00003 -0.00763 123.26219 B(4,14,20) 116.89777 0.00004 0.08352 116.98129 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51462 B(5,21,19) 117.88484 0.00001 0.04139 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51461 B(6,22,20) 117.88482 0.00001 0.04141 117.92623 B(7,13,19) 119.83241 -0.00002 -0.07590 119.75652 B(7,15,9) 122.19355 -0.00000 0.02032 122.21387 B(7,15,17) 118.69349 -0.00000 -0.00997 118.68351 B(8,14,20) 119.83242 -0.00002 -0.07589 119.75652 B(8,16,10) 122.19358 -0.00000 0.02031 122.21388 B(8,16,18) 118.69347 -0.00000 -0.00997 118.68350 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04599 0.00001 0.05869 122.10468 B(9,18,16) 118.92128 0.00001 0.01064 118.93192 B(10,16,18) 119.11295 0.00000 -0.01034 119.10262 B(10,17,11) 122.04602 0.00001 0.05867 122.10469 B(10,17,15) 118.92126 0.00001 0.01066 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21169 0.00006 0.16792 119.37961 B(11,19,21) 118.69555 -0.00002 -0.05662 118.63894 B(12,18,16) 119.03273 -0.00002 -0.06933 118.96340 B(12,20,14) 119.21167 0.00006 0.16793 119.37961 B(12,20,22) 118.69555 -0.00002 -0.05662 118.63893 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03206 121.56393 B(13,7,29) 119.34505 0.00002 0.11096 119.45600 B(13,19,21) 122.09276 -0.00004 -0.11131 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56393 B(14,8,30) 119.34502 0.00002 0.11097 119.45600 B(14,20,22) 122.09278 -0.00004 -0.11131 121.98146 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10832 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00032 121.96546 B(16,10,32) 119.09631 0.00001 0.01202 119.10833 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69782 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01346 120.41539 B(18,9,31) 118.93793 0.00000 -0.01172 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87334 0.00002 0.05823 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93158 B(21,5,27) 115.94623 0.00010 0.45658 116.40281 B(22,6,28) 115.94622 0.00010 0.45658 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00109 -0.00109 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00081 -0.00081 D(2,6,22,20) -0.00000 0.00000 0.00098 0.00098 D(3,1,5,21) -0.00000 0.00000 0.00198 0.00198 D(3,1,5,27) 180.00000 -0.00000 -0.00097 179.99903 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00098 0.00098 D(3,13,19,11) 180.00000 -0.00000 -0.00088 179.99912 D(3,13,19,21) -0.00000 0.00000 0.00166 0.00166 D(4,2,6,22) 0.00000 -0.00000 -0.00099 -0.00099 D(4,2,6,28) 180.00000 -0.00000 -0.00088 179.99912 D(4,14,8,16) 180.00000 -0.00000 -0.00119 179.99881 D(4,14,8,30) -0.00000 0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00084 0.00084 D(5,1,3,13) 0.00000 -0.00000 -0.00092 -0.00092 D(5,1,3,25) 180.00000 -0.00000 -0.00140 179.99860 D(5,21,19,11) 180.00000 0.00000 0.00177 180.00177 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00086 0.00086 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00091 -0.00091 D(7,13,3,25) 0.00000 0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00106 -0.00106 D(7,13,19,21) 180.00000 0.00000 0.00148 180.00148 D(7,15,9,18) 180.00000 0.00000 0.00083 180.00083 D(7,15,9,31) -0.00000 0.00000 0.00000 -0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00092 -0.00092 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00131 180.00131 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00105 0.00105 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00095 -0.00095 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 -0.00104 179.99896 D(10,17,11,33) 0.00000 -0.00000 -0.00107 -0.00107 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00106 0.00106 D(13,19,11,17) -0.00000 0.00000 0.00120 0.00120 D(13,19,11,33) 180.00000 0.00000 0.00123 180.00123 D(14,4,2,24) 180.00000 -0.00000 -0.00095 179.99905 D(14,8,16,18) -0.00000 0.00000 0.00111 0.00111 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00087 -0.00087 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00104 -0.00104 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00087 180.00087 D(17,10,16,18) -0.00000 0.00000 0.00089 0.00089 D(17,11,19,21) 180.00000 -0.00000 -0.00126 179.99874 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00117 180.00117 D(19,21,5,27) 180.00000 0.00000 0.00179 180.00179 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00088 180.00088 D(21,5,1,23) 180.00000 0.00000 0.00129 180.00129 D(21,19,11,33) 0.00000 -0.00000 -0.00123 -0.00123 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00119 -0.00119 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00167 -0.00167 D(24,2,4,26) 0.00000 -0.00000 -0.00132 -0.00132 D(24,2,6,28) -0.00000 0.00000 0.00089 0.00089 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806511588 -0.4083748125 -0.3936024382 C 6.0806505920 0.4083691819 0.3936153457 C -4.9584280243 -1.1372824641 -0.6376767454 C 4.9584279715 1.1372803762 0.6376812582 C -5.9467064890 0.9178599210 0.1338004233 C 5.9467052881 -0.9178698438 -0.1337764719 C -2.4832547383 -1.2399167394 -0.5833282371 C 2.4832541527 1.2399087990 0.5833490205 C -0.0224859536 -1.3092898764 -0.5164575908 C 0.0224868934 1.3092987276 0.5164366623 C -2.4365594625 1.3824396766 0.4510975083 C 2.4365596488 -1.3824367343 -0.4511041683 C -3.6742695752 -0.5679528562 -0.3643233134 C 3.6742693941 0.5679505438 0.3643290952 C -1.2342666485 -0.6427845637 -0.3003794558 C 1.2342670213 0.6427879658 0.3003724656 C -1.2121250865 0.7126556013 0.2342279063 C 1.2121254642 -0.7126520422 -0.2342352473 C -3.6522942758 0.7834198558 0.1686525747 C 3.6522947669 -0.7834133301 -0.1686690893 N -4.8105848661 1.4948221692 0.4044727141 N 4.8105841654 -1.4948261521 -0.4044633899 H -7.0686515160 -0.8079190197 -0.5887630160 H 7.0686517146 0.8079202691 0.5887578880 H -5.0172376529 -2.1448980346 -1.0367053613 H 5.0172376638 2.1448938165 1.0367151136 H -6.8446853841 1.5014498404 0.3292174668 H 6.8446848670 -1.5014513145 -0.3292154700 H -2.5053686611 -2.2497346647 -0.9818349658 H 2.5053688338 2.2497308702 0.9818450522 H -0.0388687996 -2.3188038497 -0.9146155952 H 0.0388695765 2.3188119293 0.9145964614 H -2.4475403854 2.3910263908 0.8478532494 H 2.4475406638 -2.3910196366 -0.8478696499 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080651158840 -0.408374812517 -0.393602438203 C 6.080650591952 0.408369181939 0.393615345728 C -4.958428024310 -1.137282464058 -0.637676745365 C 4.958427971514 1.137280376191 0.637681258182 C -5.946706489045 0.917859920970 0.133800423308 C 5.946705288061 -0.917869843785 -0.133776471911 C -2.483254738295 -1.239916739361 -0.583328237118 C 2.483254152738 1.239908798971 0.583349020523 C -0.022485953600 -1.309289876390 -0.516457590755 C 0.022486893393 1.309298727576 0.516436662300 C -2.436559462540 1.382439676593 0.451097508344 C 2.436559648808 -1.382436734291 -0.451104168306 C -3.674269575165 -0.567952856170 -0.364323313425 C 3.674269394084 0.567950543752 0.364329095215 C -1.234266648510 -0.642784563682 -0.300379455847 C 1.234267021320 0.642787965803 0.300372465613 C -1.212125086471 0.712655601331 0.234227906277 C 1.212125464189 -0.712652042155 -0.234235247289 C -3.652294275781 0.783419855778 0.168652574734 C 3.652294766897 -0.783413330065 -0.168669089295 N -4.810584866145 1.494822169195 0.404472714072 N 4.810584165390 -1.494826152138 -0.404463389905 H -7.068651516013 -0.807919019740 -0.588763015981 H 7.068651714559 0.807920269131 0.588757887985 H -5.017237652865 -2.144898034641 -1.036705361300 H 5.017237663763 2.144893816458 1.036715113566 H -6.844685384118 1.501449840446 0.329217466806 H 6.844684867024 -1.501451314490 -0.329215470049 H -2.505368661107 -2.249734664704 -0.981834965814 H 2.505368833832 2.249730870245 0.981845052239 H -0.038868799575 -2.318803849682 -0.914615595216 H 0.038869576541 2.318811929338 0.914596461439 H -2.447540385439 2.391026390756 0.847853249385 H 2.447540663753 -2.391019636606 -0.847869649936 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:35:57 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651158840 -0.408374812517 -0.393602438203 12.000000000000 C 6.080650591952 0.408369181939 0.393615345728 12.000000000000 C -4.958428024310 -1.137282464058 -0.637676745365 12.000000000000 C 4.958427971514 1.137280376191 0.637681258182 12.000000000000 C -5.946706489045 0.917859920970 0.133800423308 12.000000000000 C 5.946705288061 -0.917869843785 -0.133776471911 12.000000000000 C -2.483254738295 -1.239916739361 -0.583328237118 12.000000000000 C 2.483254152738 1.239908798971 0.583349020523 12.000000000000 C -0.022485953600 -1.309289876390 -0.516457590755 12.000000000000 C 0.022486893393 1.309298727576 0.516436662300 12.000000000000 C -2.436559462540 1.382439676593 0.451097508344 12.000000000000 C 2.436559648808 -1.382436734291 -0.451104168306 12.000000000000 C -3.674269575165 -0.567952856170 -0.364323313425 12.000000000000 C 3.674269394084 0.567950543752 0.364329095215 12.000000000000 C -1.234266648510 -0.642784563682 -0.300379455847 12.000000000000 C 1.234267021320 0.642787965803 0.300372465613 12.000000000000 C -1.212125086471 0.712655601331 0.234227906277 12.000000000000 C 1.212125464189 -0.712652042155 -0.234235247289 12.000000000000 C -3.652294275781 0.783419855778 0.168652574734 12.000000000000 C 3.652294766897 -0.783413330065 -0.168669089295 12.000000000000 N -4.810584866145 1.494822169195 0.404472714072 14.003074004430 N 4.810584165390 -1.494826152138 -0.404463389905 14.003074004430 H -7.068651516013 -0.807919019740 -0.588763015981 1.007825032230 H 7.068651714559 0.807920269131 0.588757887985 1.007825032230 H -5.017237652865 -2.144898034641 -1.036705361300 1.007825032230 H 5.017237663763 2.144893816458 1.036715113566 1.007825032230 H -6.844685384118 1.501449840446 0.329217466806 1.007825032230 H 6.844684867024 -1.501451314490 -0.329215470049 1.007825032230 H -2.505368661107 -2.249734664704 -0.981834965814 1.007825032230 H 2.505368833832 2.249730870245 0.981845052239 1.007825032230 H -0.038868799575 -2.318803849682 -0.914615595216 1.007825032230 H 0.038869576541 2.318811929338 0.914596461439 1.007825032230 H -2.447540385439 2.391026390756 0.847853249385 1.007825032230 H 2.447540663753 -2.391019636606 -0.847869649936 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33796 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439907182534171 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.485 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004418610E-05. Reciprocal condition number of the overlap matrix is 7.9692490234E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115131917146 -8.79071e+02 6.24054e-05 @DF-RKS iter 1: -879.07111740393691 3.39152e-05 1.01774e-05 DIIS @DF-RKS iter 2: -879.07108856103980 2.88429e-05 1.83544e-05 DIIS @DF-RKS iter 3: -879.07113083299896 -4.22720e-05 2.69650e-06 DIIS @DF-RKS iter 4: -879.07113158177310 -7.48774e-07 1.01967e-06 DIIS @DF-RKS iter 5: -879.07113169364152 -1.11868e-07 3.34077e-07 DIIS @DF-RKS iter 6: -879.07113170546040 -1.18189e-08 1.97933e-07 DIIS @DF-RKS iter 7: -879.07113171005699 -4.59659e-09 5.20607e-08 DIIS @DF-RKS iter 8: -879.07113171029994 -2.42949e-10 2.42267e-08 DIIS @DF-RKS iter 9: -879.07113171037315 -7.32143e-11 4.61094e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463114 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180802 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412292 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760752 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557552 262A 1.560716 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897172 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079239 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377130 336A 2.384923 337A 2.432387 338A 2.436547 339A 2.448909 340A 2.462331 341A 2.467629 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538014 346A 2.547004 347A 2.560462 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641168 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665180 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028910 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213006 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327001 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457868 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589464 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107125 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827148 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978536 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171037315 => Energetics <= Nuclear Repulsion Energy = 1505.4399071825341707 One-Electron Energy = -4176.9898899404352051 Two-Electron Energy = 1895.3109497975285649 DFT Exchange-Correlation Energy = -102.8320987500006964 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317103731517 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000108 -0.0000100 0.0000008 Dipole Y : 0.0000811 -0.0000699 0.0000112 Dipole Z : -0.0002060 0.0001955 -0.0000104 Magnitude : 0.0000154 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:36:34 2023 Module time: user time = 143.85 seconds = 2.40 minutes system time = 2.44 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 4431.33 seconds = 73.86 minutes system time = 92.94 seconds = 1.55 minutes total time = 1185 seconds = 19.75 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:36:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651158840 -0.408374812517 -0.393602438203 12.000000000000 C 6.080650591952 0.408369181939 0.393615345728 12.000000000000 C -4.958428024310 -1.137282464058 -0.637676745365 12.000000000000 C 4.958427971514 1.137280376191 0.637681258182 12.000000000000 C -5.946706489045 0.917859920970 0.133800423308 12.000000000000 C 5.946705288061 -0.917869843785 -0.133776471911 12.000000000000 C -2.483254738295 -1.239916739361 -0.583328237118 12.000000000000 C 2.483254152738 1.239908798971 0.583349020523 12.000000000000 C -0.022485953600 -1.309289876390 -0.516457590755 12.000000000000 C 0.022486893393 1.309298727576 0.516436662300 12.000000000000 C -2.436559462540 1.382439676593 0.451097508344 12.000000000000 C 2.436559648808 -1.382436734291 -0.451104168306 12.000000000000 C -3.674269575165 -0.567952856170 -0.364323313425 12.000000000000 C 3.674269394084 0.567950543752 0.364329095215 12.000000000000 C -1.234266648510 -0.642784563682 -0.300379455847 12.000000000000 C 1.234267021320 0.642787965803 0.300372465613 12.000000000000 C -1.212125086471 0.712655601331 0.234227906277 12.000000000000 C 1.212125464189 -0.712652042155 -0.234235247289 12.000000000000 C -3.652294275781 0.783419855778 0.168652574734 12.000000000000 C 3.652294766897 -0.783413330065 -0.168669089295 12.000000000000 N -4.810584866145 1.494822169195 0.404472714072 14.003074004430 N 4.810584165390 -1.494826152138 -0.404463389905 14.003074004430 H -7.068651516013 -0.807919019740 -0.588763015981 1.007825032230 H 7.068651714559 0.807920269131 0.588757887985 1.007825032230 H -5.017237652865 -2.144898034641 -1.036705361300 1.007825032230 H 5.017237663763 2.144893816458 1.036715113566 1.007825032230 H -6.844685384118 1.501449840446 0.329217466806 1.007825032230 H 6.844684867024 -1.501451314490 -0.329215470049 1.007825032230 H -2.505368661107 -2.249734664704 -0.981834965814 1.007825032230 H 2.505368833832 2.249730870245 0.981845052239 1.007825032230 H -0.038868799575 -2.318803849682 -0.914615595216 1.007825032230 H 0.038869576541 2.318811929338 0.914596461439 1.007825032230 H -2.447540385439 2.391026390756 0.847853249385 1.007825032230 H 2.447540663753 -2.391019636606 -0.847869649936 1.007825032230 Nuclear repulsion = 1505.439907182534171 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165009435 0.000769762009 0.000294907460 2 0.000164968191 -0.000770147081 -0.000294017496 3 0.000389439379 0.000193561850 0.000090751959 4 -0.000389375931 -0.000192905832 -0.000092443210 5 -0.000433018917 -0.001031339394 -0.000416924844 6 0.000432818713 0.001029757642 0.000420900651 7 0.000323119021 0.000445319661 0.000189675972 8 -0.000323310346 -0.000447046424 -0.000185462830 9 0.000036467477 0.000295751730 0.000116779840 10 -0.000036449060 -0.000294968355 -0.000118979942 11 0.000598401183 -0.000457056884 -0.000155964432 12 -0.000598294841 0.000456096953 0.000158404295 13 0.000235298926 -0.001054782731 -0.000405388622 14 -0.000235284699 0.001054467595 0.000406006664 15 -0.000212275992 -0.000934444109 -0.000376704203 16 0.000212333755 0.000935048789 0.000375085841 17 -0.000190959859 0.000950415326 0.000369190451 18 0.000190931403 -0.000951173851 -0.000367284884 19 -0.000850564131 0.001089167677 0.000390835436 20 0.000850714801 -0.001086712730 -0.000397368550 21 0.000968832036 -0.000080650805 0.000005500769 22 -0.000968924968 0.000079988578 -0.000003691727 23 0.000098292546 -0.000141834761 -0.000052305295 24 -0.000098257407 0.000142196423 0.000051396910 25 -0.000167334941 -0.000034103765 -0.000019213846 26 0.000167319695 0.000033923966 0.000019765471 27 -0.000081104018 0.000175879795 0.000064175963 28 0.000081168453 -0.000175044404 -0.000066288959 29 -0.000139810984 -0.000020449875 -0.000014103101 30 0.000139855901 0.000020988086 0.000013053703 31 -0.000009942548 -0.000029684150 -0.000011751809 32 0.000009931081 0.000029708278 0.000012037142 33 -0.000090937027 0.000066889836 0.000023020200 34 0.000090962484 -0.000066580828 -0.000023590627 *** tstop() called on red465.cluster.local at Wed Feb 15 19:36:53 2023 Module time: user time = 66.43 seconds = 1.11 minutes system time = 1.62 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 4497.77 seconds = 74.96 minutes system time = 94.56 seconds = 1.58 minutes total time = 1204 seconds = 20.07 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076535 -0.77171655 -0.74380081 6.000000 12.000000 11.49076428 0.77170591 0.74382520 6.000000 12.000000 -9.37007098 -2.14915238 -1.20503441 6.000000 12.000000 9.37007088 2.14914844 1.20504293 6.000000 12.000000 -11.23764661 1.73450387 0.25284616 6.000000 12.000000 11.23764434 -1.73452262 -0.25280089 6.000000 12.000000 -4.69267136 -2.34310306 -1.10233061 6.000000 12.000000 4.69267025 2.34308805 1.10236988 6.000000 12.000000 -0.04249229 -2.47419929 -0.97596340 6.000000 12.000000 0.04249407 2.47421601 0.97592385 6.000000 12.000000 -4.60443007 2.61243237 0.85245075 6.000000 12.000000 4.60443042 -2.61242681 -0.85246333 6.000000 12.000000 -6.94336321 -1.07327535 -0.68847128 6.000000 12.000000 6.94336287 1.07327098 0.68848221 6.000000 12.000000 -2.33242593 -1.21468678 -0.56763491 6.000000 12.000000 2.33242664 1.21469321 0.56762170 6.000000 12.000000 -2.29058444 1.34672391 0.44262659 6.000000 12.000000 2.29058516 -1.34671718 -0.44264047 6.000000 12.000000 -6.90183591 1.48044897 0.31870718 6.000000 12.000000 6.90183684 -1.48043664 -0.31873838 7.000000 14.003074 -9.09068790 2.82480451 0.76434265 7.000000 14.003074 9.09068658 -2.82481203 -0.76432503 1.000000 1.007825 -13.35781544 -1.52674568 -1.11260085 1.000000 1.007825 13.35781582 1.52674804 1.11259116 1.000000 1.007825 -9.48120507 -4.05326985 -1.95908921 1.000000 1.007825 9.48120509 4.05326188 1.95910763 1.000000 1.007825 -12.93458079 2.83732899 0.62213085 1.000000 1.007825 12.93457981 -2.83733178 -0.62212707 1.000000 1.007825 -4.73446061 -4.25138237 -1.85539919 1.000000 1.007825 4.73446094 4.25137520 1.85541825 1.000000 1.007825 -0.07345139 -4.38190421 -1.72837299 1.000000 1.007825 0.07345285 4.38191948 1.72833683 1.000000 1.007825 -4.62518101 4.51838504 1.60221044 1.000000 1.007825 4.62518154 -4.51837227 -1.60224143 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452844 R(15,17) = 2.753762 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086177 119.529111 B(1,3,25) = 2.116190 121.248728 B(1,5,21) = 2.174505 124.589931 B(1,5,27) = 2.077068 119.007257 B(2,4,14) = 2.086177 119.529110 B(2,4,26) = 2.116189 121.248726 B(2,6,22) = 2.174505 124.589932 B(2,6,28) = 2.077069 119.007261 B(3,1,5) = 2.076802 118.991971 B(3,1,23) = 2.120460 121.493412 B(3,13,7) = 2.151331 123.262187 B(3,13,19) = 2.041709 116.981295 B(4,2,6) = 2.076802 118.991975 B(4,2,24) = 2.120460 121.493412 B(4,14,8) = 2.151331 123.262185 B(4,14,20) = 2.041709 116.981292 B(5,1,23) = 2.085924 119.514617 B(5,21,19) = 2.058201 117.926237 B(6,2,24) = 2.085924 119.514614 B(6,22,20) = 2.058201 117.926230 B(7,13,19) = 2.090146 119.756517 B(7,15,9) = 2.133034 122.213869 B(7,15,17) = 2.071418 118.683514 B(8,14,20) = 2.090146 119.756523 B(8,16,10) = 2.133035 122.213885 B(8,16,18) = 2.071418 118.683499 B(9,15,17) = 2.078733 119.102617 B(9,18,12) = 2.131129 122.104676 B(9,18,16) = 2.075754 118.931922 B(10,16,18) = 2.078733 119.102616 B(10,17,11) = 2.131129 122.104694 B(10,17,15) = 2.075754 118.931919 B(11,17,15) = 2.076303 118.963387 B(11,19,13) = 2.083567 119.379611 B(11,19,21) = 2.070640 118.638935 B(12,18,16) = 2.076303 118.963402 B(12,20,14) = 2.083567 119.379609 B(12,20,22) = 2.070640 118.638929 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563931 B(13,7,29) = 2.084901 119.456003 B(13,19,21) = 2.128978 121.981454 B(14,4,26) = 2.080819 119.222164 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084900 119.455997 B(14,20,22) = 2.128978 121.981462 B(15,7,29) = 2.076594 118.980066 B(15,9,18) = 2.128699 121.965461 B(15,9,31) = 2.078832 119.108324 B(16,8,30) = 2.076594 118.980069 B(16,10,17) = 2.128699 121.965465 B(16,10,32) = 2.078832 119.108328 B(17,10,32) = 2.075654 118.926207 B(17,11,19) = 2.123246 121.653039 B(17,11,33) = 2.101645 120.415387 B(18,9,31) = 2.075654 118.926215 B(18,12,20) = 2.123246 121.653033 B(18,12,34) = 2.101645 120.415387 B(19,11,33) = 2.058294 117.931574 B(20,12,34) = 2.058294 117.931580 B(21,5,27) = 2.031612 116.402811 B(22,6,28) = 2.031612 116.402807 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000019 -0.001091 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000014 -0.000814 D(2,6,22,20) = 0.000017 0.000980 D(3,1,5,21) = 0.000035 0.001980 D(3,1,5,27) = 3.141576 179.999028 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000017 0.000983 D(3,13,19,11) = 3.141577 179.999116 D(3,13,19,21) = 0.000029 0.001657 D(4,2,6,22) = -0.000017 -0.000986 D(4,2,6,28) = 3.141577 179.999117 D(4,14,8,16) = 3.141572 179.998810 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000015 0.000839 D(5,1,3,13) = -0.000016 -0.000918 D(5,1,3,25) = 3.141568 179.998601 D(5,21,19,11) = 3.141624 180.001770 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000015 0.000864 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000016 -0.000914 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = -0.000018 -0.001057 D(7,13,19,21) = 3.141619 180.001484 D(7,15,9,18) = 3.141607 180.000830 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000016 -0.000922 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141615 180.001308 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000018 0.001051 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000017 -0.000954 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141575 179.998961 D(10,17,11,33) = -0.000019 -0.001072 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000019 0.001064 D(13,19,11,17) = 0.000021 0.001196 D(13,19,11,33) = 3.141614 180.001229 D(14,4,2,24) = 3.141576 179.999053 D(14,8,16,18) = 0.000019 0.001111 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = -0.000015 -0.000868 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000018 -0.001038 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141608 180.000869 D(17,10,16,18) = 0.000015 0.000887 D(17,11,19,21) = 3.141571 179.998739 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141613 180.001167 D(19,21,5,27) = 3.141624 180.001792 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141608 180.000880 D(21,5,1,23) = 3.141615 180.001287 D(21,19,11,33) = -0.000021 -0.001228 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000021 -0.001186 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000029 -0.001666 D(24,2,4,26) = -0.000023 -0.001324 D(24,2,6,28) = 0.000016 0.000892 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00159 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00027 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00040 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03126 119.49785 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59433 B(3,13,7) 123.26219 -0.00002 -0.04637 123.21582 B(3,13,19) 116.98130 0.00002 0.06202 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26219 -0.00002 -0.04637 123.21581 B(4,14,20) 116.98129 0.00002 0.06203 117.04332 B(5,1,23) 119.51462 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92068 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01565 119.74086 B(7,15,9) 122.21387 -0.00001 -0.01786 122.19601 B(7,15,17) 118.68351 0.00000 0.00809 118.69160 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74087 B(8,16,10) 122.21388 -0.00001 -0.01787 122.19601 B(8,16,18) 118.68350 0.00000 0.00810 118.69160 B(9,15,17) 119.10262 0.00000 0.00978 119.11239 B(9,18,12) 122.10468 -0.00000 -0.00046 122.10422 B(9,18,16) 118.93192 0.00000 0.00145 118.93338 B(10,16,18) 119.10262 0.00000 0.00977 119.11239 B(10,17,11) 122.10469 -0.00000 -0.00046 122.10423 B(10,17,15) 118.93192 0.00000 0.00145 118.93337 B(11,17,15) 118.96339 0.00000 -0.00099 118.96240 B(11,19,13) 119.37961 0.00001 0.05685 119.43646 B(11,19,21) 118.63894 -0.00001 -0.03055 118.60839 B(12,18,16) 118.96340 0.00000 -0.00099 118.96241 B(12,20,14) 119.37961 0.00001 0.05685 119.43646 B(12,20,22) 118.63893 -0.00001 -0.03054 118.60839 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56393 -0.00001 -0.01429 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02630 121.95515 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98146 -0.00001 -0.02631 121.95515 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91953 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10832 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96546 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10833 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03400 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92660 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61903 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39392 B(19,11,33) 117.93157 0.00001 0.05546 117.98704 B(20,12,34) 117.93158 0.00001 0.05547 117.98705 B(21,5,27) 116.40281 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00090 0.00090 D(1,5,21,19) -0.00109 0.00000 0.00194 0.00085 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00081 0.00000 0.00081 0.00000 D(2,6,22,20) 0.00098 -0.00000 -0.00228 -0.00130 D(3,1,5,21) 0.00198 -0.00000 -0.00387 -0.00189 D(3,1,5,27) 179.99903 0.00000 0.00318 180.00220 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00098 -0.00000 -0.00182 -0.00083 D(3,13,19,11) 179.99912 0.00000 0.00088 180.00000 D(3,13,19,21) 0.00166 -0.00000 -0.00364 -0.00198 D(4,2,6,22) -0.00099 0.00000 0.00218 0.00120 D(4,2,6,28) 179.99912 0.00000 0.00208 180.00119 D(4,14,8,16) 179.99881 0.00000 0.00249 180.00130 D(4,14,8,30) 0.00000 -0.00000 -0.00090 -0.00090 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) 0.00084 -0.00000 -0.00084 -0.00000 D(5,1,3,13) -0.00092 0.00000 0.00179 0.00087 D(5,1,3,25) 179.99860 0.00000 0.00267 180.00127 D(5,21,19,11) 180.00177 -0.00000 -0.00332 179.99845 D(5,21,19,13) -0.00000 0.00000 0.00112 0.00112 D(6,2,4,14) 0.00086 -0.00000 -0.00086 -0.00000 D(6,2,4,26) 180.00000 -0.00000 -0.00097 179.99903 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00091 0.00000 0.00197 0.00106 D(7,13,3,25) -0.00000 0.00000 0.00000 -0.00000 D(7,13,19,11) -0.00106 0.00000 0.00236 0.00131 D(7,13,19,21) 180.00148 -0.00000 -0.00286 179.99862 D(7,15,9,18) 180.00083 -0.00000 -0.00180 179.99903 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00092 0.00000 0.00184 0.00091 D(8,14,4,26) -0.00000 0.00000 0.00091 0.00091 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00086 179.99914 D(8,16,10,17) 180.00131 -0.00000 -0.00272 179.99859 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 -0.00095 179.99905 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00088 180.00088 D(9,18,12,20) 180.00000 0.00000 0.00100 180.00100 D(9,18,12,34) 0.00105 -0.00000 -0.00105 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 -0.00000 -0.00119 179.99881 D(10,16,8,30) -0.00095 0.00000 0.00196 0.00100 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 179.99896 0.00000 0.00234 180.00130 D(10,17,11,33) -0.00107 0.00000 0.00207 0.00099 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00085 -0.00085 D(12,18,9,15) 180.00000 0.00000 0.00099 180.00099 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 0.00000 0.00121 180.00121 D(13,7,15,17) 0.00106 -0.00000 -0.00205 -0.00098 D(13,19,11,17) 0.00120 -0.00000 -0.00257 -0.00138 D(13,19,11,33) 180.00123 -0.00000 -0.00231 179.99892 D(14,4,2,24) 179.99905 0.00000 0.00095 180.00000 D(14,8,16,18) 0.00111 -0.00000 -0.00269 -0.00158 D(14,20,12,18) 0.00000 -0.00000 -0.00113 -0.00113 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 -0.00000 0.00000 -0.00000 D(15,9,18,16) -0.00000 0.00000 0.00101 0.00101 D(15,17,10,16) -0.00087 0.00000 0.00196 0.00109 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00104 0.00000 0.00249 0.00146 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00098 0.00098 D(16,18,12,34) 180.00087 -0.00000 -0.00087 180.00000 D(17,10,16,18) 0.00089 -0.00000 -0.00191 -0.00102 D(17,11,19,21) 179.99874 0.00000 0.00248 180.00122 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00094 -0.00094 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00117 -0.00000 -0.00264 179.99853 D(19,21,5,27) 180.00179 -0.00000 -0.00495 179.99684 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00088 -0.00000 -0.00218 179.99870 D(21,5,1,23) 180.00129 -0.00000 -0.00351 179.99778 D(21,19,11,33) -0.00123 0.00000 0.00275 0.00152 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) -0.00119 0.00000 0.00229 0.00111 D(23,1,3,25) -0.00000 0.00000 0.00161 0.00161 D(23,1,5,27) -0.00167 0.00000 0.00354 0.00187 D(24,2,4,26) -0.00132 0.00000 0.00132 0.00000 D(24,2,6,28) 0.00089 -0.00000 -0.00089 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809394842 -0.4089551077 -0.3938434783 C 6.0809393366 0.4089544510 0.3938454623 C -4.9589790895 -1.1376110719 -0.6378297052 C 4.9589790216 1.1376114749 0.6378286599 C -5.9466941545 0.9183924318 0.1339701409 C 5.9466945314 -0.9183893290 -0.1339777017 C -2.4838443370 -1.2396078747 -0.5832485336 C 2.4838456828 1.2396213134 0.5832141988 C -0.0226811610 -1.3090873692 -0.5163637775 C 0.0226808720 1.3090832803 0.5163742317 C -2.4369994981 1.3826287969 0.4511660270 C 2.4369998781 -1.3826242756 -0.4511775462 C -3.6747828662 -0.5673778927 -0.3641168331 C 3.6747832620 0.5673824618 0.3641051263 C -1.2343910960 -0.6422029049 -0.3001535363 C 1.2343914515 0.6422063075 0.3001452218 C -1.2121123420 0.7124731647 0.2341517707 C 1.2121127436 -0.7124691448 -0.2341615827 C -3.6521195130 0.7831570235 0.1685986348 C 3.6521190489 -0.7831618962 -0.1685862726 N -4.8112216013 1.4951115271 0.4045626349 N 4.8112219816 -1.4951087491 -0.4045697081 H -7.0697231386 -0.8069358819 -0.5883953143 H 7.0697215457 0.8069208299 0.5884339951 H -5.0156472337 -2.1453163566 -1.0368293371 H 5.0156470252 2.1453157304 1.0368306570 H -6.8452760795 1.5007451169 0.3289344673 H 6.8452744052 -1.5007635695 -0.3288870855 H -2.5047709769 -2.2494795607 -0.9817163784 H 2.5047718435 2.2494864318 0.9816981294 H -0.0391544454 -2.3185885081 -0.9145352669 H 0.0391544619 2.3185877447 0.9145366340 H -2.4474812139 2.3911544736 0.8479087732 H 2.4474811394 -2.3911530678 -0.8479127076 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939484176 -0.408955107656 -0.393843478267 C 6.080939336609 0.408954451008 0.393845462300 C -4.958979089474 -1.137611071920 -0.637829705184 C 4.958979021616 1.137611474939 0.637828659932 C -5.946694154545 0.918392431793 0.133970140932 C 5.946694531399 -0.918389329013 -0.133977701687 C -2.483844337043 -1.239607874735 -0.583248533630 C 2.483845682820 1.239621313429 0.583214198817 C -0.022681161035 -1.309087369211 -0.516363777534 C 0.022680871982 1.309083280338 0.516374231671 C -2.436999498075 1.382628796916 0.451166027012 C 2.436999878058 -1.382624275602 -0.451177546176 C -3.674782866175 -0.567377892727 -0.364116833135 C 3.674783261952 0.567382461772 0.364105126310 C -1.234391096013 -0.642202904930 -0.300153536324 C 1.234391451484 0.642206307526 0.300145221810 C -1.212112342042 0.712473164660 0.234151770749 C 1.212112743620 -0.712469144805 -0.234161582749 C -3.652119512995 0.783157023534 0.168598634797 C 3.652119048851 -0.783161896152 -0.168586272557 N -4.811221601304 1.495111527050 0.404562634896 N 4.811221981578 -1.495108749119 -0.404569708119 H -7.069723138637 -0.806935881866 -0.588395314325 H 7.069721545739 0.806920829937 0.588433995115 H -5.015647233663 -2.145316356552 -1.036829337132 H 5.015647025240 2.145315730443 1.036830656998 H -6.845276079502 1.500745116851 0.328934467340 H 6.845274405248 -1.500763569490 -0.328887085512 H -2.504770976886 -2.249479560663 -0.981716378352 H 2.504771843503 2.249486431789 0.981698129355 H -0.039154445391 -2.318588508102 -0.914535266946 H 0.039154461853 2.318587744719 0.914536634035 H -2.447481213947 2.391154473625 0.847908773173 H 2.447481139351 -2.391153067784 -0.847912707615 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:36:55 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939484176 -0.408955107656 -0.393843478267 12.000000000000 C 6.080939336609 0.408954451008 0.393845462300 12.000000000000 C -4.958979089474 -1.137611071920 -0.637829705184 12.000000000000 C 4.958979021616 1.137611474939 0.637828659932 12.000000000000 C -5.946694154545 0.918392431793 0.133970140932 12.000000000000 C 5.946694531399 -0.918389329013 -0.133977701687 12.000000000000 C -2.483844337043 -1.239607874735 -0.583248533630 12.000000000000 C 2.483845682820 1.239621313429 0.583214198817 12.000000000000 C -0.022681161035 -1.309087369211 -0.516363777534 12.000000000000 C 0.022680871982 1.309083280338 0.516374231671 12.000000000000 C -2.436999498075 1.382628796916 0.451166027012 12.000000000000 C 2.436999878058 -1.382624275602 -0.451177546176 12.000000000000 C -3.674782866175 -0.567377892727 -0.364116833135 12.000000000000 C 3.674783261952 0.567382461772 0.364105126310 12.000000000000 C -1.234391096013 -0.642202904930 -0.300153536324 12.000000000000 C 1.234391451484 0.642206307526 0.300145221810 12.000000000000 C -1.212112342042 0.712473164660 0.234151770749 12.000000000000 C 1.212112743620 -0.712469144805 -0.234161582749 12.000000000000 C -3.652119512995 0.783157023534 0.168598634797 12.000000000000 C 3.652119048851 -0.783161896152 -0.168586272557 12.000000000000 N -4.811221601304 1.495111527050 0.404562634896 14.003074004430 N 4.811221981578 -1.495108749119 -0.404569708119 14.003074004430 H -7.069723138637 -0.806935881866 -0.588395314325 1.007825032230 H 7.069721545739 0.806920829937 0.588433995115 1.007825032230 H -5.015647233663 -2.145316356552 -1.036829337132 1.007825032230 H 5.015647025240 2.145315730443 1.036830656998 1.007825032230 H -6.845276079502 1.500745116851 0.328934467340 1.007825032230 H 6.845274405248 -1.500763569490 -0.328887085512 1.007825032230 H -2.504770976886 -2.249479560663 -0.981716378352 1.007825032230 H 2.504771843503 2.249486431789 0.981698129355 1.007825032230 H -0.039154445391 -2.318588508102 -0.914535266946 1.007825032230 H 0.039154461853 2.318587744719 0.914536634035 1.007825032230 H -2.447481213947 2.391154473625 0.847908773173 1.007825032230 H 2.447481139351 -2.391153067784 -0.847912707615 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34395 B = 118.63080 C = 108.93162 [MHz] Nuclear repulsion = 1505.382769697388085 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699084 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021266781E-05. Reciprocal condition number of the overlap matrix is 7.9714481651E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071921485988 -8.79071e+02 1.88656e-05 @DF-RKS iter 1: -879.07114281105601 -4.23596e-04 2.31913e-06 DIIS @DF-RKS iter 2: -879.07114264767711 1.63379e-07 2.76496e-06 DIIS @DF-RKS iter 3: -879.07114339750410 -7.49827e-07 8.91601e-07 DIIS @DF-RKS iter 4: -879.07114347698098 -7.94769e-08 2.74692e-07 DIIS @DF-RKS iter 5: -879.07114348491814 -7.93716e-09 6.94986e-08 DIIS @DF-RKS iter 6: -879.07114348536754 -4.49404e-10 4.95964e-08 DIIS @DF-RKS iter 7: -879.07114348565642 -2.88878e-10 1.26866e-08 DIIS @DF-RKS iter 8: -879.07114348567529 -1.88720e-11 5.19461e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597096 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990299 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044037 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923216 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274467 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631114 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943854 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664735 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793263 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879680 454A 23.897290 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082904 460A 24.094956 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348567529 => Energetics <= Nuclear Repulsion Energy = 1505.3827696973880848 One-Electron Energy = -4176.8770764589662576 Two-Electron Energy = 1895.2546762287906859 DFT Exchange-Correlation Energy = -102.8315129528878913 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434856754067 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000270 0.0000259 -0.0000011 Dipole Y : -0.0002738 0.0002567 -0.0000171 Dipole Z : 0.0006659 -0.0006423 0.0000236 Magnitude : 0.0000291 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:37:30 2023 Module time: user time = 134.15 seconds = 2.24 minutes system time = 2.28 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 4638.82 seconds = 77.31 minutes system time = 96.98 seconds = 1.62 minutes total time = 1241 seconds = 20.68 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:37:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939484176 -0.408955107656 -0.393843478267 12.000000000000 C 6.080939336609 0.408954451008 0.393845462300 12.000000000000 C -4.958979089474 -1.137611071920 -0.637829705184 12.000000000000 C 4.958979021616 1.137611474939 0.637828659932 12.000000000000 C -5.946694154545 0.918392431793 0.133970140932 12.000000000000 C 5.946694531399 -0.918389329013 -0.133977701687 12.000000000000 C -2.483844337043 -1.239607874735 -0.583248533630 12.000000000000 C 2.483845682820 1.239621313429 0.583214198817 12.000000000000 C -0.022681161035 -1.309087369211 -0.516363777534 12.000000000000 C 0.022680871982 1.309083280338 0.516374231671 12.000000000000 C -2.436999498075 1.382628796916 0.451166027012 12.000000000000 C 2.436999878058 -1.382624275602 -0.451177546176 12.000000000000 C -3.674782866175 -0.567377892727 -0.364116833135 12.000000000000 C 3.674783261952 0.567382461772 0.364105126310 12.000000000000 C -1.234391096013 -0.642202904930 -0.300153536324 12.000000000000 C 1.234391451484 0.642206307526 0.300145221810 12.000000000000 C -1.212112342042 0.712473164660 0.234151770749 12.000000000000 C 1.212112743620 -0.712469144805 -0.234161582749 12.000000000000 C -3.652119512995 0.783157023534 0.168598634797 12.000000000000 C 3.652119048851 -0.783161896152 -0.168586272557 12.000000000000 N -4.811221601304 1.495111527050 0.404562634896 14.003074004430 N 4.811221981578 -1.495108749119 -0.404569708119 14.003074004430 H -7.069723138637 -0.806935881866 -0.588395314325 1.007825032230 H 7.069721545739 0.806920829937 0.588433995115 1.007825032230 H -5.015647233663 -2.145316356552 -1.036829337132 1.007825032230 H 5.015647025240 2.145315730443 1.036830656998 1.007825032230 H -6.845276079502 1.500745116851 0.328934467340 1.007825032230 H 6.845274405248 -1.500763569490 -0.328887085512 1.007825032230 H -2.504770976886 -2.249479560663 -0.981716378352 1.007825032230 H 2.504771843503 2.249486431789 0.981698129355 1.007825032230 H -0.039154445391 -2.318588508102 -0.914535266946 1.007825032230 H 0.039154461853 2.318587744719 0.914536634035 1.007825032230 H -2.447481213947 2.391154473625 0.847908773173 1.007825032230 H 2.447481139351 -2.391153067784 -0.847912707615 1.007825032230 Nuclear repulsion = 1505.382769697388085 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699084 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013663333 0.000144762743 0.000057389019 2 0.000013646003 -0.000144162236 -0.000058770857 3 0.000061215017 0.000068547931 0.000030117876 4 -0.000061271270 -0.000069022585 -0.000028842813 5 -0.000155942581 -0.000108985221 -0.000056046637 6 0.000156230136 0.000111062502 0.000050949485 7 0.000002314621 0.000235322222 0.000090930382 8 -0.000002125921 -0.000233347979 -0.000095805646 9 -0.000021875038 0.000208355493 0.000083655442 10 0.000021904105 -0.000209742993 -0.000079766369 11 0.000113677818 -0.000224727998 -0.000085588912 12 -0.000113595574 0.000226078773 0.000082363159 13 0.000075739273 -0.000413278544 -0.000161197888 14 -0.000075808386 0.000413594902 0.000160617488 15 -0.000001593014 -0.000395421795 -0.000155689953 16 0.000001570431 0.000395199443 0.000156962606 17 -0.000070617028 0.000396378870 0.000150834598 18 0.000070716499 -0.000395250051 -0.000153182747 19 -0.000206221967 0.000411564260 0.000161009028 20 0.000205850758 -0.000414779196 -0.000152392005 21 0.000271217799 -0.000084206415 -0.000023550204 22 -0.000271092317 0.000085184812 0.000020803117 23 0.000019301145 -0.000025938232 -0.000008549096 24 -0.000019370545 0.000025442545 0.000009749779 25 -0.000012111609 -0.000031264447 -0.000013502254 26 0.000012115483 0.000031218615 0.000013232378 27 0.000005610853 -0.000008106497 0.000000091835 28 -0.000005747497 0.000006815091 0.000003192237 29 -0.000014124154 -0.000044961408 -0.000017449720 30 0.000014075143 0.000044134716 0.000018698121 31 0.000002447940 -0.000031819626 -0.000013124105 32 -0.000002438612 0.000031758900 0.000012317957 33 -0.000026210730 0.000045644913 0.000016999750 34 0.000026176745 -0.000046049313 -0.000016460617 *** tstop() called on red465.cluster.local at Wed Feb 15 19:37:49 2023 Module time: user time = 66.59 seconds = 1.11 minutes system time = 1.65 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 4705.42 seconds = 78.42 minutes system time = 98.63 seconds = 1.64 minutes total time = 1260 seconds = 21.00 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49131021 -0.77281315 -0.74425631 6.000000 12.000000 11.49130993 0.77281191 0.74426006 6.000000 12.000000 -9.37111234 -2.14977336 -1.20532346 6.000000 12.000000 9.37111221 2.14977412 1.20532148 6.000000 12.000000 -11.23762330 1.73551017 0.25316688 6.000000 12.000000 11.23762402 -1.73550431 -0.25318116 6.000000 12.000000 -4.69378554 -2.34251939 -1.10217999 6.000000 12.000000 4.69378808 2.34254478 1.10211511 6.000000 12.000000 -0.04286118 -2.47381660 -0.97578612 6.000000 12.000000 0.04286064 2.47380888 0.97580588 6.000000 12.000000 -4.60526162 2.61278976 0.85258023 6.000000 12.000000 4.60526234 -2.61278122 -0.85260200 6.000000 12.000000 -6.94433319 -1.07218883 -0.68808109 6.000000 12.000000 6.94433394 1.07219746 0.68805897 6.000000 12.000000 -2.33266110 -1.21358761 -0.56720798 6.000000 12.000000 2.33266177 1.21359404 0.56719227 6.000000 12.000000 -2.29056036 1.34637915 0.44248272 6.000000 12.000000 2.29056112 -1.34637156 -0.44250126 6.000000 12.000000 -6.90150566 1.47995229 0.31860524 6.000000 12.000000 6.90150478 -1.47996150 -0.31858188 7.000000 14.003074 -9.09189116 2.82535131 0.76451258 7.000000 14.003074 9.09189187 -2.82534606 -0.76452595 1.000000 1.007825 -13.35984051 -1.52488782 -1.11190600 1.000000 1.007825 13.35983750 1.52485937 1.11197909 1.000000 1.007825 -9.47819961 -4.05406037 -1.95932349 1.000000 1.007825 9.47819922 4.05405918 1.95932598 1.000000 1.007825 -12.93569704 2.83599725 0.62159606 1.000000 1.007825 12.93569388 -2.83603213 -0.62150652 1.000000 1.007825 -4.73333115 -4.25090029 -1.85517509 1.000000 1.007825 4.73333279 4.25091328 1.85514060 1.000000 1.007825 -0.07399118 -4.38149728 -1.72822119 1.000000 1.007825 0.07399121 4.38149584 1.72822377 1.000000 1.007825 -4.62506919 4.51862708 1.60231536 1.000000 1.007825 4.62506905 -4.51862442 -1.60232280 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671253 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083808 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456409 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497846 B(1,3,25) = 2.118112 121.358850 B(1,5,21) = 2.174707 124.601528 B(1,5,27) = 2.075627 118.924670 B(2,4,14) = 2.085631 119.497849 B(2,4,26) = 2.118111 121.358847 B(2,6,22) = 2.174707 124.601527 B(2,6,28) = 2.075627 118.924672 B(3,1,5) = 2.076618 118.981473 B(3,1,23) = 2.122221 121.594325 B(3,13,7) = 2.150522 123.215816 B(3,13,19) = 2.042791 117.043320 B(4,2,6) = 2.076618 118.981474 B(4,2,24) = 2.122221 121.594327 B(4,14,8) = 2.150522 123.215814 B(4,14,20) = 2.042791 117.043320 B(5,1,23) = 2.084346 119.424202 B(5,21,19) = 2.058104 117.920683 B(6,2,24) = 2.084345 119.424199 B(6,22,20) = 2.058104 117.920680 B(7,13,19) = 2.089872 119.740863 B(7,15,9) = 2.132723 122.196006 B(7,15,17) = 2.071559 118.691602 B(8,14,20) = 2.089872 119.740866 B(8,16,10) = 2.132723 122.196014 B(8,16,18) = 2.071559 118.691596 B(9,15,17) = 2.078903 119.112392 B(9,18,12) = 2.131121 122.104216 B(9,18,16) = 2.075779 118.933377 B(10,16,18) = 2.078903 119.112390 B(10,17,11) = 2.131121 122.104229 B(10,17,15) = 2.075779 118.933371 B(11,17,15) = 2.076286 118.962400 B(11,19,13) = 2.084559 119.436460 B(11,19,21) = 2.070107 118.608389 B(12,18,16) = 2.076286 118.962407 B(12,20,14) = 2.084559 119.436457 B(12,20,22) = 2.070107 118.608393 B(13,3,25) = 2.079443 119.143304 B(13,7,15) = 2.121441 121.549637 B(13,7,29) = 2.086207 119.530832 B(13,19,21) = 2.128519 121.955150 B(14,4,26) = 2.079443 119.143304 B(14,8,16) = 2.121441 121.549643 B(14,8,30) = 2.086206 119.530825 B(14,20,22) = 2.128519 121.955150 B(15,7,29) = 2.075537 118.919532 B(15,9,18) = 2.128503 121.954231 B(15,9,31) = 2.079022 119.119173 B(16,8,30) = 2.075537 118.919532 B(16,10,17) = 2.128503 121.954239 B(16,10,32) = 2.079022 119.119173 B(17,10,32) = 2.075661 118.926587 B(17,11,19) = 2.122653 121.619037 B(17,11,33) = 2.101270 120.393924 B(18,9,31) = 2.075661 118.926595 B(18,12,20) = 2.122653 121.619031 B(18,12,34) = 2.101270 120.393923 B(19,11,33) = 2.059262 117.987039 B(20,12,34) = 2.059262 117.987046 B(21,5,27) = 2.032851 116.473802 B(22,6,28) = 2.032851 116.473801 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000016 0.000902 D(1,5,21,19) = 0.000015 0.000845 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000023 -0.001298 D(3,1,5,21) = -0.000033 -0.001891 D(3,1,5,27) = 3.141631 180.002204 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000015 -0.000833 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000035 -0.001981 D(4,2,6,22) = 0.000021 0.001196 D(4,2,6,28) = 3.141613 180.001193 D(4,14,8,16) = 3.141615 180.001305 D(4,14,8,30) = -0.000016 -0.000902 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000015 0.000873 D(5,1,3,25) = 3.141615 180.001269 D(5,21,19,11) = 3.141566 179.998453 D(5,21,19,13) = 0.000020 0.001117 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141576 179.999033 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000018 0.001058 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = 0.000023 0.001308 D(7,13,19,21) = 3.141569 179.998621 D(7,15,9,18) = 3.141576 179.999029 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000016 0.000913 D(8,14,4,26) = 0.000016 0.000913 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141578 179.999144 D(8,16,10,17) = 3.141568 179.998586 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141576 179.999049 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141608 180.000882 D(9,18,12,20) = 3.141610 180.001001 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141572 179.998810 D(10,16,8,30) = 0.000018 0.001004 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141615 180.001302 D(10,17,11,33) = 0.000017 0.000993 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000015 -0.000854 D(12,18,9,15) = 3.141610 180.000993 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141614 180.001213 D(13,7,15,17) = -0.000017 -0.000984 D(13,19,11,17) = -0.000024 -0.001379 D(13,19,11,33) = 3.141574 179.998922 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000028 -0.001583 D(14,20,12,18) = -0.000020 -0.001131 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = 0.000018 0.001010 D(15,17,10,16) = 0.000019 0.001090 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000025 0.001456 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000017 0.000984 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000018 -0.001019 D(17,11,19,21) = 3.141614 180.001217 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000016 -0.000938 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141567 179.998525 D(19,21,5,27) = 3.141538 179.996841 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141570 179.998705 D(21,5,1,23) = 3.141554 179.997776 D(21,19,11,33) = 0.000026 0.001518 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000019 0.001106 D(23,1,3,25) = 0.000028 0.001609 D(23,1,5,27) = 0.000033 0.001872 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00043 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49785 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61483 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21582 -0.00001 -0.02820 123.18761 B(3,13,19) 117.04332 0.00001 0.02542 117.06874 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21581 -0.00001 -0.02820 123.18762 B(4,14,20) 117.04332 0.00001 0.02542 117.06874 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40605 B(5,21,19) 117.92068 -0.00000 -0.00849 117.91219 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74086 0.00000 0.00279 119.74365 B(7,15,9) 122.19601 -0.00000 -0.02145 122.17455 B(7,15,17) 118.69160 0.00000 0.01078 118.70238 B(8,14,20) 119.74087 0.00000 0.00278 119.74364 B(8,16,10) 122.19601 -0.00000 -0.02147 122.17454 B(8,16,18) 118.69160 0.00000 0.01079 118.70239 B(9,15,17) 119.11239 0.00000 0.01067 119.12307 B(9,18,12) 122.10422 -0.00000 -0.01605 122.08816 B(9,18,16) 118.93338 0.00000 0.01032 118.94370 B(10,16,18) 119.11239 0.00000 0.01068 119.12307 B(10,17,11) 122.10423 -0.00000 -0.01609 122.08814 B(10,17,15) 118.93337 0.00000 0.01034 118.94371 B(11,17,15) 118.96240 0.00000 0.00575 118.96815 B(11,19,13) 119.43646 0.00000 0.02162 119.45808 B(11,19,21) 118.60839 -0.00000 -0.01204 118.59635 B(12,18,16) 118.96241 0.00000 0.00573 118.96814 B(12,20,14) 119.43646 0.00000 0.02163 119.45808 B(12,20,22) 118.60839 -0.00000 -0.01205 118.59635 B(13,3,25) 119.14330 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01805 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95515 -0.00000 -0.00958 121.94557 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95515 -0.00000 -0.00958 121.94557 B(15,7,29) 118.91953 0.00000 -0.00388 118.91565 B(15,9,18) 121.95423 -0.00000 -0.02100 121.93323 B(15,9,31) 119.11917 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00388 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01006 119.12923 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61904 -0.00000 -0.02288 121.59616 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92660 0.00000 0.01094 118.93754 B(18,12,20) 121.61903 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39392 0.00000 -0.00332 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01324 B(20,12,34) 117.98705 0.00000 0.02618 118.01323 B(21,5,27) 116.47380 -0.00000 0.00228 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00090 -0.00000 -0.00090 -0.00000 D(1,5,21,19) 0.00085 -0.00000 -0.00222 -0.00137 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00096 -0.00096 D(2,6,22,20) -0.00130 0.00000 0.00249 0.00119 D(3,1,5,21) -0.00189 0.00000 0.00483 0.00294 D(3,1,5,27) 180.00220 -0.00000 -0.00609 179.99611 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00083 0.00000 0.00177 0.00094 D(3,13,19,11) 180.00000 -0.00000 -0.00103 179.99897 D(3,13,19,21) -0.00198 0.00000 0.00411 0.00213 D(4,2,6,22) 0.00120 -0.00000 -0.00234 -0.00115 D(4,2,6,28) 180.00119 -0.00000 -0.00249 179.99870 D(4,14,8,16) 180.00130 -0.00000 -0.00266 179.99865 D(4,14,8,30) -0.00090 0.00000 0.00188 0.00097 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00104 0.00104 D(5,1,3,13) 0.00087 -0.00000 -0.00265 -0.00178 D(5,1,3,25) 180.00127 -0.00000 -0.00242 179.99884 D(5,21,19,11) 179.99845 0.00000 0.00350 180.00195 D(5,21,19,13) 0.00112 -0.00000 -0.00231 -0.00119 D(6,2,4,14) -0.00000 0.00000 0.00099 0.00099 D(6,2,4,26) 179.99903 0.00000 0.00219 180.00122 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00106 -0.00000 -0.00221 -0.00115 D(7,13,3,25) -0.00000 -0.00000 0.00000 -0.00000 D(7,13,19,11) 0.00131 -0.00000 -0.00285 -0.00154 D(7,13,19,21) 179.99862 0.00000 0.00300 180.00162 D(7,15,9,18) 179.99903 0.00000 0.00200 180.00103 D(7,15,9,31) 0.00000 -0.00000 -0.00117 -0.00117 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00091 -0.00000 -0.00091 -0.00000 D(8,14,4,26) 0.00091 -0.00000 -0.00183 -0.00092 D(8,14,20,12) -0.00000 -0.00000 0.00000 -0.00000 D(8,14,20,22) 179.99914 0.00000 0.00086 180.00000 D(8,16,10,17) 179.99859 0.00000 0.00277 180.00136 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 179.99905 0.00000 0.00095 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00088 -0.00000 -0.00088 180.00000 D(9,18,12,20) 180.00100 -0.00000 -0.00195 179.99905 D(9,18,12,34) -0.00000 0.00000 0.00092 0.00092 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 179.99881 0.00000 0.00231 180.00112 D(10,16,8,30) 0.00100 -0.00000 -0.00220 -0.00119 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00130 -0.00000 -0.00271 179.99859 D(10,17,11,33) 0.00099 -0.00000 -0.00099 -0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00085 0.00000 0.00085 0.00000 D(12,18,9,15) 180.00099 -0.00000 -0.00192 179.99907 D(12,18,9,31) -0.00000 0.00000 0.00127 0.00127 D(13,3,1,23) 180.00121 -0.00000 -0.00301 179.99820 D(13,7,15,17) -0.00098 0.00000 0.00189 0.00091 D(13,19,11,17) -0.00138 0.00000 0.00305 0.00168 D(13,19,11,33) 179.99892 0.00000 0.00213 180.00105 D(14,4,2,24) 180.00000 -0.00000 -0.00128 179.99872 D(14,8,16,18) -0.00158 0.00000 0.00282 0.00124 D(14,20,12,18) -0.00113 0.00000 0.00229 0.00116 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00101 -0.00000 -0.00191 -0.00090 D(15,17,10,16) 0.00109 -0.00000 -0.00240 -0.00131 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00146 -0.00000 -0.00253 -0.00108 D(16,18,9,31) 180.00000 0.00000 0.00130 180.00130 D(16,18,12,20) 0.00098 -0.00000 -0.00196 -0.00098 D(16,18,12,34) 180.00000 0.00000 0.00089 180.00089 D(17,10,16,18) -0.00102 0.00000 0.00226 0.00124 D(17,11,19,21) 180.00122 -0.00000 -0.00260 179.99862 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00094 0.00000 0.00176 0.00083 D(17,15,9,31) 180.00000 -0.00000 -0.00137 179.99863 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 -0.00108 179.99892 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00115 179.99885 D(19,13,7,29) 179.99853 0.00000 0.00296 180.00149 D(19,21,5,27) 179.99684 0.00000 0.00846 180.00530 D(20,14,4,26) 180.00000 -0.00000 -0.00119 179.99881 D(20,14,8,30) 180.00000 0.00000 0.00125 180.00125 D(20,22,6,28) 179.99870 0.00000 0.00264 180.00134 D(21,5,1,23) 179.99778 0.00000 0.00518 180.00296 D(21,19,11,33) 0.00152 -0.00000 -0.00353 -0.00201 D(22,6,2,24) 180.00000 0.00000 0.00107 180.00107 D(22,20,12,34) 0.00111 -0.00000 -0.00266 -0.00155 D(23,1,3,25) 0.00161 -0.00000 -0.00279 -0.00118 D(23,1,5,27) 0.00187 -0.00000 -0.00573 -0.00386 D(24,2,4,26) 0.00000 -0.00000 -0.00105 -0.00105 D(24,2,6,28) -0.00000 0.00000 0.00092 0.00092 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809186892 -0.4092147730 -0.3939461696 C 6.0809186773 0.4092126250 0.3939514844 C -4.9589525512 -1.1376776201 -0.6378478135 C 4.9589524531 1.1376749215 0.6378549074 C -5.9465603014 0.9183653076 0.1340177797 C 5.9465592536 -0.9183762942 -0.1339900779 C -2.4839115717 -1.2395434327 -0.5832037195 C 2.4839103006 1.2395314549 0.5832342810 C -0.0227599855 -1.3091392290 -0.5164066614 C 0.0227603054 1.3091446890 0.5163923779 C -2.4369962374 1.3828204149 0.4512434997 C 2.4369957175 -1.3828257974 -0.4512300693 C -3.6748246797 -0.5670322388 -0.3639746850 C 3.6748241845 0.5670263213 0.3639897847 C -1.2343965003 -0.6419225007 -0.3000401451 C 1.2343961269 0.6419200124 0.3000456773 C -1.2120271027 0.7123624905 0.2341246047 C 1.2120266833 -0.7123656158 -0.2341175415 C -3.6519561289 0.7830996303 0.1685463673 C 3.6519565625 -0.7830955241 -0.1685569388 N -4.8113661225 1.4951916759 0.4046028317 N 4.8113654147 -1.4951991555 -0.4045838305 H -7.0698804704 -0.8068316168 -0.5884144091 H 7.0698825164 0.8068499566 0.5883675782 H -5.0150959524 -2.1453597720 -1.0368159436 H 5.0150965628 2.1453640985 1.0368056622 H -6.8452661494 1.5005830097 0.3288086060 H 6.8452682078 -1.5005619251 -0.3288625233 H -2.5046310405 -2.2493391139 -0.9816536030 H 2.5046305074 2.2493364612 0.9816614999 H -0.0393176149 -2.3185934920 -0.9145324272 H 0.0393174760 2.3185946860 0.9145301355 H -2.4472334108 2.3912591580 0.8479657497 H 2.4472335593 -2.3912588120 -0.8479662691 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939484176 -0.408955107656 -0.393843478267 C 6.080939336609 0.408954451008 0.393845462300 C -4.958979089474 -1.137611071920 -0.637829705184 C 4.958979021616 1.137611474939 0.637828659932 C -5.946694154545 0.918392431793 0.133970140932 C 5.946694531399 -0.918389329013 -0.133977701687 C -2.483844337043 -1.239607874735 -0.583248533630 C 2.483845682820 1.239621313429 0.583214198817 C -0.022681161035 -1.309087369211 -0.516363777534 C 0.022680871982 1.309083280338 0.516374231671 C -2.436999498075 1.382628796916 0.451166027012 C 2.436999878058 -1.382624275602 -0.451177546176 C -3.674782866175 -0.567377892727 -0.364116833135 C 3.674783261952 0.567382461772 0.364105126310 C -1.234391096013 -0.642202904930 -0.300153536324 C 1.234391451484 0.642206307526 0.300145221810 C -1.212112342042 0.712473164660 0.234151770749 C 1.212112743620 -0.712469144805 -0.234161582749 C -3.652119512995 0.783157023534 0.168598634797 C 3.652119048851 -0.783161896152 -0.168586272557 N -4.811221601304 1.495111527050 0.404562634896 N 4.811221981578 -1.495108749119 -0.404569708119 H -7.069723138637 -0.806935881866 -0.588395314325 H 7.069721545739 0.806920829937 0.588433995115 H -5.015647233663 -2.145316356552 -1.036829337132 H 5.015647025240 2.145315730443 1.036830656998 H -6.845276079502 1.500745116851 0.328934467340 H 6.845274405248 -1.500763569490 -0.328887085512 H -2.504770976886 -2.249479560663 -0.981716378352 H 2.504771843503 2.249486431789 0.981698129355 H -0.039154445391 -2.318588508102 -0.914535266946 H 0.039154461853 2.318587744719 0.914536634035 H -2.447481213947 2.391154473625 0.847908773173 H 2.447481139351 -2.391153067784 -0.847912707615 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:37:51 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405228 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183468 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924564 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475568 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343425 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458172 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961729 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238318 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546269 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612519 -4.90663e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341692 -1.07292e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705535 -3.63843e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952577 -2.47041e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958943 -6.36646e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960887 -1.94404e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960887 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267862833 Two-Electron Energy = 1901.0678369337263121 DFT Exchange-Correlation Energy = -102.8686922831109598 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196089875 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:38:43 2023 Module time: user time = 200.30 seconds = 3.34 minutes system time = 3.36 seconds = 0.06 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 4913.72 seconds = 81.90 minutes system time = 102.20 seconds = 1.70 minutes total time = 1314 seconds = 21.90 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:38:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931775313 0.029149170449 0.010945018529 2 0.013931997383 -0.029149016291 -0.010945488664 3 0.038897039962 -0.008764292938 -0.001961942007 4 -0.038896975882 0.008764171784 0.001962271868 5 -0.059546910886 -0.014778192947 -0.008099511991 6 0.059547399911 0.014778167559 0.008099358676 7 0.010417197488 -0.006575715315 -0.002190703797 8 -0.010417194096 0.006575691165 0.002190534939 9 -0.000047439477 -0.006447636661 -0.002540873015 10 0.000047058922 0.006447643316 0.002540823250 11 0.010869150726 0.001240366573 0.000904284217 12 -0.010868600740 -0.001240282283 -0.000904524753 13 -0.023390879094 0.030943617540 0.011289632725 14 0.023390795668 -0.030943777266 -0.011289888180 15 -0.004067042510 0.032753308353 0.012742173029 16 0.004066985222 -0.032753625919 -0.012742274087 17 -0.003172717029 -0.030825681938 -0.012260220244 18 0.003172681951 0.030825487661 0.012260262874 19 0.007458429638 -0.018424622891 -0.006969366371 20 -0.007458617335 0.018424069120 0.006969743064 21 0.047727681749 -0.011637228508 -0.002755321955 22 -0.047728170264 0.011637319774 0.002755230415 23 0.001182914620 0.000993791129 0.000436701485 24 -0.001182941774 -0.000993860943 -0.000436588505 25 -0.002021271258 0.000623935624 0.000168300384 26 0.002021309215 -0.000623703697 -0.000168235686 27 -0.002352342584 -0.006380271495 -0.002602423796 28 0.002352225867 0.006380331747 0.002602638419 29 -0.000504752861 -0.000201011539 -0.000098476790 30 0.000504759256 0.000201415647 0.000098630796 31 -0.000247974717 -0.000755209451 -0.000306867247 32 0.000247975142 0.000755409206 0.000306969316 33 0.001996949292 0.001066113607 0.000496290883 34 -0.001996946093 -0.001065880139 -0.000496157825 *** tstop() called on red465.cluster.local at Wed Feb 15 19:39:02 2023 Module time: user time = 66.68 seconds = 1.11 minutes system time = 1.56 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 4980.41 seconds = 83.01 minutes system time = 103.76 seconds = 1.73 minutes total time = 1333 seconds = 22.22 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62210 119.44027 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07812 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719358773 -0.4024799644 -0.3909505204 C 6.0719356536 0.4024790275 0.3909518249 C -4.9416715817 -1.1359136557 -0.6364972325 C 4.9416714338 1.1359127401 0.6364986709 C -5.9451897355 0.9113971439 0.1312917282 C 5.9451896576 -0.9113973912 -0.1312919643 C -2.4779874034 -1.2440163530 -0.5847465570 C 2.4779876788 1.2440159425 0.5847479413 C -0.0217377177 -1.3133296018 -0.5180065433 C 0.0217380890 1.3133303193 0.5180066100 C -2.4325604578 1.3892815077 0.4539541458 C 2.4325602166 -1.3892807989 -0.4539550024 C -3.6761520842 -0.5606749933 -0.3615258074 C 3.6761520536 0.5606746442 0.3615264315 C -1.2354485451 -0.6393056781 -0.2990493940 C 1.2354487871 0.6393064131 0.2990497725 C -1.2145714704 0.7096626208 0.2329579954 C 1.2145715580 -0.7096615765 -0.2329580847 C -3.6544844888 0.7854207988 0.1693792248 C 3.6544844694 -0.7854201536 -0.1693809043 N -4.7977197877 1.4923053157 0.4039750636 N 4.7977196276 -1.4923049628 -0.4039770066 H -7.0509543800 -0.8224169355 -0.5937982346 H 7.0509541646 0.8224160188 0.5937993380 H -5.0153068654 -2.1413934844 -1.0352618042 H 5.0153068348 2.1413917637 1.0352648265 H -6.8299315457 1.5053410913 0.3313061059 H 6.8299314765 -1.5053398271 -0.3313104784 H -2.5022745467 -2.2524578790 -0.9827887241 H 2.5022752224 2.2524567875 0.9827906882 H -0.0384335460 -2.3213740186 -0.9156021174 H 0.0384339096 2.3213742946 0.9156020603 H -2.4358490765 2.3967028506 0.8505388372 H 2.4358482767 -2.3967020059 -0.8505408896 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935877309 -0.402479964420 -0.390950520351 C 6.071935653641 0.402479027535 0.390951824851 C -4.941671581740 -1.135913655710 -0.636497232526 C 4.941671433790 1.135912740135 0.636498670901 C -5.945189735537 0.911397143869 0.131291728189 C 5.945189657650 -0.911397391224 -0.131291964263 C -2.477987403425 -1.244016352979 -0.584746557003 C 2.477987678845 1.244015942468 0.584747941275 C -0.021737717744 -1.313329601776 -0.518006543302 C 0.021738088976 1.313330319277 0.518006610038 C -2.432560457778 1.389281507675 0.453954145830 C 2.432560216623 -1.389280798895 -0.453955002423 C -3.676152084155 -0.560674993265 -0.361525807351 C 3.676152053631 0.560674644192 0.361526431525 C -1.235448545084 -0.639305678089 -0.299049394005 C 1.235448787138 0.639306413066 0.299049772508 C -1.214571470449 0.709662620805 0.232957995424 C 1.214571557973 -0.709661576477 -0.232958084675 C -3.654484488822 0.785420798759 0.169379224833 C 3.654484469407 -0.785420153644 -0.169380904335 N -4.797719787735 1.492305315671 0.403975063581 N 4.797719627641 -1.492304962805 -0.403977006612 H -7.050954379952 -0.822416935517 -0.593798234636 H 7.050954164591 0.822416018760 0.593799338032 H -5.015306865387 -2.141393484426 -1.035261804162 H 5.015306834848 2.141391763739 1.035264826461 H -6.829931545653 1.505341091279 0.331306105890 H 6.829931476495 -1.505339827110 -0.331310478354 H -2.502274546660 -2.252457879031 -0.982788724059 H 2.502275222428 2.252456787509 0.982790688154 H -0.038433546044 -2.321374018642 -0.915602117363 H 0.038433909640 2.321374294615 0.915602060326 H -2.435849076495 2.396702850587 0.850538837223 H 2.435848276652 -2.396702005932 -0.850540889620 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:39:03 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935877309 -0.402479964420 -0.390950520351 12.000000000000 C 6.071935653641 0.402479027535 0.390951824851 12.000000000000 C -4.941671581740 -1.135913655710 -0.636497232526 12.000000000000 C 4.941671433790 1.135912740135 0.636498670901 12.000000000000 C -5.945189735537 0.911397143869 0.131291728189 12.000000000000 C 5.945189657650 -0.911397391224 -0.131291964263 12.000000000000 C -2.477987403425 -1.244016352979 -0.584746557003 12.000000000000 C 2.477987678845 1.244015942468 0.584747941275 12.000000000000 C -0.021737717744 -1.313329601776 -0.518006543302 12.000000000000 C 0.021738088976 1.313330319277 0.518006610038 12.000000000000 C -2.432560457778 1.389281507675 0.453954145830 12.000000000000 C 2.432560216623 -1.389280798895 -0.453955002423 12.000000000000 C -3.676152084155 -0.560674993265 -0.361525807351 12.000000000000 C 3.676152053631 0.560674644192 0.361526431525 12.000000000000 C -1.235448545084 -0.639305678089 -0.299049394005 12.000000000000 C 1.235448787138 0.639306413066 0.299049772508 12.000000000000 C -1.214571470449 0.709662620805 0.232957995424 12.000000000000 C 1.214571557973 -0.709661576477 -0.232958084675 12.000000000000 C -3.654484488822 0.785420798759 0.169379224833 12.000000000000 C 3.654484469407 -0.785420153644 -0.169380904335 12.000000000000 N -4.797719787735 1.492305315671 0.403975063581 14.003074004430 N 4.797719627641 -1.492304962805 -0.403977006612 14.003074004430 H -7.050954379952 -0.822416935517 -0.593798234636 1.007825032230 H 7.050954164591 0.822416018760 0.593799338032 1.007825032230 H -5.015306865387 -2.141393484426 -1.035261804162 1.007825032230 H 5.015306834848 2.141391763739 1.035264826461 1.007825032230 H -6.829931545653 1.505341091279 0.331306105890 1.007825032230 H 6.829931476495 -1.505339827110 -0.331310478354 1.007825032230 H -2.502274546660 -2.252457879031 -0.982788724059 1.007825032230 H 2.502275222428 2.252456787509 0.982790688154 1.007825032230 H -0.038433546044 -2.321374018642 -0.915602117363 1.007825032230 H 0.038433909640 2.321374294615 0.915602060326 1.007825032230 H -2.435849076495 2.396702850587 0.850538837223 1.007825032230 H 2.435848276652 -2.396702005932 -0.850540889620 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26951 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666252163101035 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699010 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778052610E-05. Reciprocal condition number of the overlap matrix is 8.2336424438E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829272663960 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134791213 -1.73386e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276557637 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025463474 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612278364 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592315766 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746274176 -1.53958e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793435058 -4.71609e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798289111 -4.85405e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798748383 -4.59272e-09 7.74465e-08 DIIS @DF-RKS iter 10: -879.06931798815435 -6.70525e-10 1.81150e-08 DIIS @DF-RKS iter 11: -879.06931798818687 -3.25144e-11 8.35853e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798818687 => Energetics <= Nuclear Repulsion Energy = 1506.6662521631010350 One-Electron Energy = -4179.4616813754100804 Two-Electron Energy = 1896.5642922567581081 DFT Exchange-Correlation Energy = -102.8381810326359869 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179881868673 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000002 0.0000004 0.0000002 Dipole Y : 0.0000052 0.0000134 0.0000185 Dipole Z : 0.0000076 0.0000000 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:39:46 2023 Module time: user time = 166.01 seconds = 2.77 minutes system time = 2.69 seconds = 0.04 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 5151.86 seconds = 85.86 minutes system time = 106.56 seconds = 1.78 minutes total time = 1377 seconds = 22.95 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:39:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935877309 -0.402479964420 -0.390950520351 12.000000000000 C 6.071935653641 0.402479027535 0.390951824851 12.000000000000 C -4.941671581740 -1.135913655710 -0.636497232526 12.000000000000 C 4.941671433790 1.135912740135 0.636498670901 12.000000000000 C -5.945189735537 0.911397143869 0.131291728189 12.000000000000 C 5.945189657650 -0.911397391224 -0.131291964263 12.000000000000 C -2.477987403425 -1.244016352979 -0.584746557003 12.000000000000 C 2.477987678845 1.244015942468 0.584747941275 12.000000000000 C -0.021737717744 -1.313329601776 -0.518006543302 12.000000000000 C 0.021738088976 1.313330319277 0.518006610038 12.000000000000 C -2.432560457778 1.389281507675 0.453954145830 12.000000000000 C 2.432560216623 -1.389280798895 -0.453955002423 12.000000000000 C -3.676152084155 -0.560674993265 -0.361525807351 12.000000000000 C 3.676152053631 0.560674644192 0.361526431525 12.000000000000 C -1.235448545084 -0.639305678089 -0.299049394005 12.000000000000 C 1.235448787138 0.639306413066 0.299049772508 12.000000000000 C -1.214571470449 0.709662620805 0.232957995424 12.000000000000 C 1.214571557973 -0.709661576477 -0.232958084675 12.000000000000 C -3.654484488822 0.785420798759 0.169379224833 12.000000000000 C 3.654484469407 -0.785420153644 -0.169380904335 12.000000000000 N -4.797719787735 1.492305315671 0.403975063581 14.003074004430 N 4.797719627641 -1.492304962805 -0.403977006612 14.003074004430 H -7.050954379952 -0.822416935517 -0.593798234636 1.007825032230 H 7.050954164591 0.822416018760 0.593799338032 1.007825032230 H -5.015306865387 -2.141393484426 -1.035261804162 1.007825032230 H 5.015306834848 2.141391763739 1.035264826461 1.007825032230 H -6.829931545653 1.505341091279 0.331306105890 1.007825032230 H 6.829931476495 -1.505339827110 -0.331310478354 1.007825032230 H -2.502274546660 -2.252457879031 -0.982788724059 1.007825032230 H 2.502275222428 2.252456787509 0.982790688154 1.007825032230 H -0.038433546044 -2.321374018642 -0.915602117363 1.007825032230 H 0.038433909640 2.321374294615 0.915602060326 1.007825032230 H -2.435849076495 2.396702850587 0.850538837223 1.007825032230 H 2.435848276652 -2.396702005932 -0.850540889620 1.007825032230 Nuclear repulsion = 1506.666252163101035 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699010 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154600499 0.011046108040 0.004267317916 2 0.002154580989 -0.011046157458 -0.004267295497 3 0.013043501707 -0.003799138457 -0.000996777222 4 -0.013043560926 0.003799187529 0.000996661324 5 -0.010166088925 -0.009697836737 -0.004207718405 6 0.010166139010 0.009697683099 0.004208091854 7 0.006407389269 -0.007516907868 -0.002714722068 8 -0.006407286840 0.007516912202 0.002714831380 9 0.000206157134 -0.006620189687 -0.002599053695 10 -0.000206025559 0.006620265400 0.002599074272 11 0.002647953170 0.005670868606 0.002334662663 12 -0.002648017412 -0.005670795814 -0.002334461175 13 -0.013478309399 0.007840191718 0.002571465331 14 0.013478326063 -0.007840294683 -0.002571414109 15 -0.003246439810 0.008134900241 0.003079122258 16 0.003246558600 -0.008135021435 -0.003079217775 17 -0.003099342957 -0.008133853958 -0.003321660444 18 0.003099188892 0.008133723559 0.003321602763 19 -0.010723988810 -0.001691917529 -0.001077174588 20 0.010724010068 0.001691868016 0.001076755226 21 0.015615045150 -0.000148327962 0.000539397071 22 -0.015615143210 0.000148396379 -0.000539323744 23 0.000405498987 -0.001874017727 -0.000722483801 24 -0.000405512880 0.001874035400 0.000722437497 25 -0.001732559381 0.000504661561 0.000132442913 26 0.001732564097 -0.000504649691 -0.000132394268 27 0.002719973618 -0.000120937861 0.000056356097 28 -0.002719996738 0.000121036831 -0.000056542264 29 -0.000110221808 0.000374006993 0.000143042378 30 0.000110214471 -0.000373970432 -0.000143055328 31 0.000008570960 0.000540495274 0.000213169322 32 -0.000008572345 -0.000540396338 -0.000213131813 33 0.000483775556 -0.000301036382 -0.000100044536 34 -0.000483780105 0.000301109144 0.000100040288 *** tstop() called on red465.cluster.local at Wed Feb 15 19:40:05 2023 Module time: user time = 66.34 seconds = 1.11 minutes system time = 1.56 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 5218.21 seconds = 86.97 minutes system time = 108.12 seconds = 1.80 minutes total time = 1396 seconds = 23.27 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429586 -0.76057690 -0.73878941 6.000000 12.000000 11.47429544 0.76057513 0.73879188 6.000000 12.000000 -9.33840589 -2.14656571 -1.20280545 6.000000 12.000000 9.33840561 2.14656398 1.20280817 6.000000 12.000000 -11.23478036 1.72229099 0.24810541 6.000000 12.000000 11.23478022 -1.72229146 -0.24810585 6.000000 12.000000 -4.68271753 -2.35085020 -1.10501085 6.000000 12.000000 4.68271806 2.35084943 1.10501346 6.000000 12.000000 -0.04107833 -2.48183326 -0.97889050 6.000000 12.000000 0.04107903 2.48183462 0.97889062 6.000000 12.000000 -4.59687305 2.62536156 0.85784901 6.000000 12.000000 4.59687259 -2.62536022 -0.85785063 6.000000 12.000000 -6.94692063 -1.05952218 -0.68318476 6.000000 12.000000 6.94692058 1.05952152 0.68318594 6.000000 12.000000 -2.33465939 -1.20811264 -0.56512145 6.000000 12.000000 2.33465985 1.20811403 0.56512217 6.000000 12.000000 -2.29520744 1.34106799 0.44022681 6.000000 12.000000 2.29520760 -1.34106602 -0.44022698 6.000000 12.000000 -6.90597481 1.48423020 0.32008035 6.000000 12.000000 6.90597478 -1.48422898 -0.32008352 7.000000 14.003074 -9.06637643 2.82004834 0.76340223 7.000000 14.003074 9.06637612 -2.82004768 -0.76340590 1.000000 1.007825 -13.32437270 -1.55414277 -1.12211604 1.000000 1.007825 13.32437229 1.55414104 1.12211812 1.000000 1.007825 -9.47755641 -4.04664721 -1.95636128 1.000000 1.007825 9.47755635 4.04664396 1.95636699 1.000000 1.007825 -12.90670008 2.84468239 0.62607780 1.000000 1.007825 12.90669995 -2.84468000 -0.62608607 1.000000 1.007825 -4.72861358 -4.25652850 -1.85720153 1.000000 1.007825 4.72861486 4.25652644 1.85720524 1.000000 1.007825 -0.07262888 -4.38676113 -1.73023724 1.000000 1.007825 0.07262956 4.38676165 1.73023713 1.000000 1.007825 -4.60308764 4.52911199 1.60728546 1.000000 1.007825 4.60308613 -4.52911040 -1.60728934 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.277000 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430495 B(3,13,19) = 2.051209 117.525597 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430487 B(4,14,20) = 2.051209 117.525593 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557251 B(7,15,17) = 2.077804 119.049375 B(8,14,20) = 2.095162 120.043920 B(8,16,10) = 2.121575 121.557280 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393373 B(9,18,12) = 2.118116 121.359117 B(9,18,16) = 2.079144 119.126199 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359159 B(10,17,15) = 2.079144 119.126177 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440288 B(11,19,21) = 2.066304 118.390488 B(12,18,16) = 2.085925 119.514685 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390489 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873650 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169224 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169237 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480435 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508144 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078115 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407713 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41251 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02857 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50705 120.94102 B(1,5,21) 124.27700 0.00007 0.33969 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94102 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18388 B(3,13,7) 122.43050 0.00023 0.83930 123.26979 B(3,13,19) 117.52560 -0.00020 -0.62780 116.89779 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90953 121.18389 B(4,14,8) 122.43049 0.00023 0.83931 123.26980 B(4,14,20) 117.52559 -0.00020 -0.62781 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80412 B(5,21,19) 117.82121 0.00008 0.06364 117.88485 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88483 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83241 B(7,15,9) 121.55725 0.00017 0.63630 122.19355 B(7,15,17) 119.04938 -0.00010 -0.35589 118.69349 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35588 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28042 119.11296 B(9,18,12) 121.35912 0.00019 0.68688 122.04600 B(9,18,16) 119.12620 -0.00004 -0.20493 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68687 122.04603 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92126 B(11,17,15) 119.51466 -0.00015 -0.48195 119.03271 B(11,19,13) 119.44029 -0.00003 -0.22862 119.21167 B(11,19,21) 118.39049 0.00013 0.30509 118.69558 B(12,18,16) 119.51468 -0.00015 -0.48195 119.03273 B(12,20,14) 119.44027 -0.00003 -0.22861 119.21167 B(12,20,22) 118.39049 0.00013 0.30508 118.69557 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07648 122.09275 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34502 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09276 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48533 121.96577 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93790 B(17,11,19) 121.07812 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93792 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53439 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35836 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821486061 -0.4064236698 -0.3928969433 C 6.0821484835 0.4064253464 0.3928944840 C -4.9584716580 -1.1368071954 -0.6374928971 C 4.9584712245 1.1368075683 0.6374926949 C -5.9486237652 0.9157152881 0.1328546528 C 5.9486243228 -0.9157122632 -0.1328605214 C -2.4829331169 -1.2413249072 -0.5838765729 C 2.4829328286 1.2413247106 0.5838761498 C -0.0215062973 -1.3099090823 -0.5166497928 C 0.0215064150 1.3099080230 0.5166512035 C -2.4381202892 1.3823560726 0.4510152566 C 2.4381205653 -1.3823564489 -0.4510151229 C -3.6768694289 -0.5682665932 -0.3645422701 C 3.6768691919 0.5682667519 0.3645421773 C -1.2349936897 -0.6433222092 -0.3006127868 C 1.2349935914 0.6433216499 0.3006140804 C -1.2139487604 0.7120242561 0.2339127482 C 1.2139489221 -0.7120247305 -0.2339115551 C -3.6573463087 0.7834320542 0.1684915842 C 3.6573464876 -0.7834327213 -0.1684894046 N -4.8125211223 1.4933131125 0.4038055150 N 4.8125217240 -1.4933119011 -0.4038081709 H -7.0681357426 -0.8107427414 -0.5898585180 H 7.0681353432 0.8107430469 0.5898602843 H -5.0234431964 -2.1435865648 -1.0364389948 H 5.0234425154 2.1435865324 1.0364392444 H -6.8416025023 1.5052447494 0.3308244294 H 6.8416028454 -1.5052451249 -0.3308212285 H -2.5067341650 -2.2503941335 -0.9821480497 H 2.5067338724 2.2503934685 0.9821474649 H -0.0374871500 -2.3188284376 -0.9145627790 H 0.0374872332 2.3188268841 0.9145636618 H -2.4488516478 2.3902394646 0.8474973742 H 2.4488518807 -2.3902402551 -0.8474973976 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148606125 -0.406423669779 -0.392896943314 C 6.082148483497 0.406425346388 0.392894484033 C -4.958471658027 -1.136807195378 -0.637492897097 C 4.958471224514 1.136807568275 0.637492694904 C -5.948623765216 0.915715288102 0.132854652759 C 5.948624322803 -0.915712263183 -0.132860521406 C -2.482933116917 -1.241324907193 -0.583876572876 C 2.482932828646 1.241324710590 0.583876149843 C -0.021506297338 -1.309909082261 -0.516649792827 C 0.021506414971 1.309908023017 0.516651203466 C -2.438120289227 1.382356072557 0.451015256551 C 2.438120565348 -1.382356448878 -0.451015122858 C -3.676869428935 -0.568266593151 -0.364542270054 C 3.676869191879 0.568266751856 0.364542177348 C -1.234993689747 -0.643322209188 -0.300612786779 C 1.234993591441 0.643321649947 0.300614080373 C -1.213948760414 0.712024256067 0.233912748220 C 1.213948922109 -0.712024730487 -0.233911555148 C -3.657346308718 0.783432054229 0.168491584180 C 3.657346487635 -0.783432721278 -0.168489404631 N -4.812521122344 1.493313112463 0.403805514975 N 4.812521724023 -1.493311901104 -0.403808170884 H -7.068135742606 -0.810742741409 -0.589858518036 H 7.068135343153 0.810743046885 0.589860284347 H -5.023443196371 -2.143586564758 -1.036438994849 H 5.023442515375 2.143586532351 1.036439244364 H -6.841602502308 1.505244749372 0.330824429381 H 6.841602845447 -1.505245124937 -0.330821228490 H -2.506734165025 -2.250394133503 -0.982148049716 H 2.506733872365 2.250393468473 0.982147464886 H -0.037487150034 -2.318828437582 -0.914562778962 H 0.037487233183 2.318826884088 0.914563661756 H -2.448851647778 2.390239464552 0.847497374168 H 2.448851880740 -2.390240255146 -0.847497397626 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:40:06 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148606125 -0.406423669779 -0.392896943314 12.000000000000 C 6.082148483497 0.406425346388 0.392894484033 12.000000000000 C -4.958471658027 -1.136807195378 -0.637492897097 12.000000000000 C 4.958471224514 1.136807568275 0.637492694904 12.000000000000 C -5.948623765216 0.915715288102 0.132854652759 12.000000000000 C 5.948624322803 -0.915712263183 -0.132860521406 12.000000000000 C -2.482933116917 -1.241324907193 -0.583876572876 12.000000000000 C 2.482932828646 1.241324710590 0.583876149843 12.000000000000 C -0.021506297338 -1.309909082261 -0.516649792827 12.000000000000 C 0.021506414971 1.309908023017 0.516651203466 12.000000000000 C -2.438120289227 1.382356072557 0.451015256551 12.000000000000 C 2.438120565348 -1.382356448878 -0.451015122858 12.000000000000 C -3.676869428935 -0.568266593151 -0.364542270054 12.000000000000 C 3.676869191879 0.568266751856 0.364542177348 12.000000000000 C -1.234993689747 -0.643322209188 -0.300612786779 12.000000000000 C 1.234993591441 0.643321649947 0.300614080373 12.000000000000 C -1.213948760414 0.712024256067 0.233912748220 12.000000000000 C 1.213948922109 -0.712024730487 -0.233911555148 12.000000000000 C -3.657346308718 0.783432054229 0.168491584180 12.000000000000 C 3.657346487635 -0.783432721278 -0.168489404631 12.000000000000 N -4.812521122344 1.493313112463 0.403805514975 14.003074004430 N 4.812521724023 -1.493311901104 -0.403808170884 14.003074004430 H -7.068135742606 -0.810742741409 -0.589858518036 1.007825032230 H 7.068135343153 0.810743046885 0.589860284347 1.007825032230 H -5.023443196371 -2.143586564758 -1.036438994849 1.007825032230 H 5.023442515375 2.143586532351 1.036439244364 1.007825032230 H -6.841602502308 1.505244749372 0.330824429381 1.007825032230 H 6.841602845447 -1.505245124937 -0.330821228490 1.007825032230 H -2.506734165025 -2.250394133503 -0.982148049716 1.007825032230 H 2.506733872365 2.250393468473 0.982147464886 1.007825032230 H -0.037487150034 -2.318828437582 -0.914562778962 1.007825032230 H 0.037487233183 2.318826884088 0.914563661756 1.007825032230 H -2.448851647778 2.390239464552 0.847497374168 1.007825032230 H 2.448851880740 -2.390240255146 -0.847497397626 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88785 B = 118.55789 C = 108.87377 [MHz] Nuclear repulsion = 1505.230844556874217 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699078 Total Blocks = 5095 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.477 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523387252E-05. Reciprocal condition number of the overlap matrix is 8.0510379522E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06955073813742 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065604904 -1.30992e-03 3.42487e-05 DIIS @DF-RKS iter 2: -879.07072511558590 1.35540e-04 5.10296e-05 DIIS @DF-RKS iter 3: -879.07098929595566 -2.64180e-04 8.26113e-06 DIIS @DF-RKS iter 4: -879.07099615361039 -6.85765e-06 2.69653e-06 DIIS @DF-RKS iter 5: -879.07099692760187 -7.73991e-07 7.73860e-07 DIIS @DF-RKS iter 6: -879.07099699809942 -7.04975e-08 4.62641e-07 DIIS @DF-RKS iter 7: -879.07099702095593 -2.28565e-08 1.78820e-07 DIIS @DF-RKS iter 8: -879.07099702460152 -3.64560e-09 4.83266e-08 DIIS @DF-RKS iter 9: -879.07099702483868 -2.37151e-10 2.27261e-08 DIIS @DF-RKS iter 10: -879.07099702489074 -5.20686e-11 1.04466e-08 DIIS @DF-RKS iter 11: -879.07099702490325 -1.25056e-11 4.70611e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188695 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113747 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283220 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841612 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990287 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106598 223A 1.112226 224A 1.144557 225A 1.155841 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372284 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687197 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804276 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885302 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993561 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167884 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275539 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376399 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538108 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589248 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943716 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211969 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327870 405A 3.340288 406A 3.346007 407A 3.356049 408A 3.385185 409A 3.385732 410A 3.410749 411A 3.419693 412A 3.445960 413A 3.454983 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874646 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213087 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820469 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606494 449A 23.726390 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958602 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095816 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702490325 => Energetics <= Nuclear Repulsion Energy = 1505.2308445568742172 One-Electron Energy = -4176.5677084914032093 Two-Electron Energy = 1895.0983169890287172 DFT Exchange-Correlation Energy = -102.8324500794028893 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970249031358 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000082 0.0000079 -0.0000003 Dipole Y : -0.0000291 0.0000317 0.0000026 Dipole Z : 0.0000614 -0.0000569 0.0000045 Magnitude : 0.0000052 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:40:50 2023 Module time: user time = 166.86 seconds = 2.78 minutes system time = 2.80 seconds = 0.05 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 5391.14 seconds = 89.85 minutes system time = 111.06 seconds = 1.85 minutes total time = 1441 seconds = 24.02 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:40:50 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148606125 -0.406423669779 -0.392896943314 12.000000000000 C 6.082148483497 0.406425346388 0.392894484033 12.000000000000 C -4.958471658027 -1.136807195378 -0.637492897097 12.000000000000 C 4.958471224514 1.136807568275 0.637492694904 12.000000000000 C -5.948623765216 0.915715288102 0.132854652759 12.000000000000 C 5.948624322803 -0.915712263183 -0.132860521406 12.000000000000 C -2.482933116917 -1.241324907193 -0.583876572876 12.000000000000 C 2.482932828646 1.241324710590 0.583876149843 12.000000000000 C -0.021506297338 -1.309909082261 -0.516649792827 12.000000000000 C 0.021506414971 1.309908023017 0.516651203466 12.000000000000 C -2.438120289227 1.382356072557 0.451015256551 12.000000000000 C 2.438120565348 -1.382356448878 -0.451015122858 12.000000000000 C -3.676869428935 -0.568266593151 -0.364542270054 12.000000000000 C 3.676869191879 0.568266751856 0.364542177348 12.000000000000 C -1.234993689747 -0.643322209188 -0.300612786779 12.000000000000 C 1.234993591441 0.643321649947 0.300614080373 12.000000000000 C -1.213948760414 0.712024256067 0.233912748220 12.000000000000 C 1.213948922109 -0.712024730487 -0.233911555148 12.000000000000 C -3.657346308718 0.783432054229 0.168491584180 12.000000000000 C 3.657346487635 -0.783432721278 -0.168489404631 12.000000000000 N -4.812521122344 1.493313112463 0.403805514975 14.003074004430 N 4.812521724023 -1.493311901104 -0.403808170884 14.003074004430 H -7.068135742606 -0.810742741409 -0.589858518036 1.007825032230 H 7.068135343153 0.810743046885 0.589860284347 1.007825032230 H -5.023443196371 -2.143586564758 -1.036438994849 1.007825032230 H 5.023442515375 2.143586532351 1.036439244364 1.007825032230 H -6.841602502308 1.505244749372 0.330824429381 1.007825032230 H 6.841602845447 -1.505245124937 -0.330821228490 1.007825032230 H -2.506734165025 -2.250394133503 -0.982148049716 1.007825032230 H 2.506733872365 2.250393468473 0.982147464886 1.007825032230 H -0.037487150034 -2.318828437582 -0.914562778962 1.007825032230 H 0.037487233183 2.318826884088 0.914563661756 1.007825032230 H -2.448851647778 2.390239464552 0.847497374168 1.007825032230 H 2.448851880740 -2.390240255146 -0.847497397626 1.007825032230 Nuclear repulsion = 1505.230844556874217 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699078 Total Blocks = 5095 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000700967670 0.003730596819 0.001442403934 2 0.000700943708 -0.003730579068 -0.001442429992 3 0.002786575301 -0.000310349734 -0.000015392861 4 -0.002786622946 0.000310299664 0.000015637019 5 0.000006390217 -0.003598258397 -0.001418043229 6 -0.000006292640 0.003598861634 0.001416771487 7 0.002214921358 -0.001160852013 -0.000372434833 8 -0.002214953327 0.001160946672 0.000372256599 9 0.000100899534 -0.001025152918 -0.000399853149 10 -0.000100922068 0.001025212785 0.000399919821 11 0.002026655188 0.000879866826 0.000423637727 12 -0.002026518279 -0.000879699934 -0.000424013466 13 -0.002312465464 -0.000395097957 -0.000244365099 14 0.002312367911 0.000395322257 0.000244182019 15 -0.001043993415 -0.000104128296 -0.000080925478 16 0.001043884186 0.000104418386 0.000081142536 17 -0.000804460498 0.000038057910 -0.000015876970 18 0.000804616049 -0.000037783573 0.000015958075 19 -0.004952242983 0.001323119404 0.000332532475 20 0.004952192880 -0.001323339906 -0.000331340345 21 0.001242534114 -0.000749037835 -0.000247416142 22 -0.001242494568 0.000748961682 0.000247191301 23 0.000120981144 -0.000586726300 -0.000226270864 24 -0.000120979932 0.000586643780 0.000226465314 25 -0.000642680034 0.000263934029 0.000079217015 26 0.000642677305 -0.000264010904 -0.000079363289 27 0.000708097480 0.000711929397 0.000308016508 28 -0.000708121910 -0.000712211991 -0.000307363959 29 -0.000275197410 0.000392434351 0.000144048308 30 0.000275193277 -0.000392708505 -0.000144095551 31 -0.000018934496 0.000331435254 0.000129787068 32 0.000018932224 -0.000331813871 -0.000129944039 33 -0.000122075922 -0.000404854520 -0.000164047661 34 0.000122061557 0.000404565181 0.000164008868 *** tstop() called on red465.cluster.local at Wed Feb 15 19:41:09 2023 Module time: user time = 67.26 seconds = 1.12 minutes system time = 1.66 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 5458.40 seconds = 90.97 minutes system time = 112.72 seconds = 1.88 minutes total time = 1460 seconds = 24.33 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359512 -0.76802943 -0.74246762 6.000000 12.000000 11.49359489 0.76803260 0.74246297 6.000000 12.000000 -9.37015343 -2.14825426 -1.20468698 6.000000 12.000000 9.37015262 2.14825496 1.20468660 6.000000 12.000000 -11.24126974 1.73045110 0.25105891 6.000000 12.000000 11.24127079 -1.73044539 -0.25107000 6.000000 12.000000 -4.69206358 -2.34576411 -1.10336681 6.000000 12.000000 4.69206303 2.34576374 1.10336601 6.000000 12.000000 -0.04064101 -2.47536941 -0.97632661 6.000000 12.000000 0.04064123 2.47536741 0.97632928 6.000000 12.000000 -4.60737961 2.61227438 0.85229531 6.000000 12.000000 4.60738013 -2.61227510 -0.85229506 6.000000 12.000000 -6.94827622 -1.07386823 -0.68888505 6.000000 12.000000 6.94827577 1.07386853 0.68888488 6.000000 12.000000 -2.33379984 -1.21570279 -0.56807584 6.000000 12.000000 2.33379965 1.21570173 0.56807828 6.000000 12.000000 -2.29403069 1.34553084 0.44203103 6.000000 12.000000 2.29403099 -1.34553174 -0.44202878 6.000000 12.000000 -6.91138287 1.48047202 0.31840295 6.000000 12.000000 6.91138321 -1.48047328 -0.31839883 7.000000 14.003074 -9.09434689 2.82195280 0.76308183 7.000000 14.003074 9.09434803 -2.82195051 -0.76308685 1.000000 1.007825 -13.35684077 -1.53208174 -1.11467105 1.000000 1.007825 13.35684002 1.53208232 1.11467439 1.000000 1.007825 -9.49293185 -4.05079153 -1.95858585 1.000000 1.007825 9.49293056 4.05079147 1.95858632 1.000000 1.007825 -12.92875499 2.84450033 0.62516757 1.000000 1.007825 12.92875564 -2.84450104 -0.62516152 1.000000 1.007825 -4.73704104 -4.25262859 -1.85599083 1.000000 1.007825 4.73704049 4.25262733 1.85598972 1.000000 1.007825 -0.07084045 -4.38195068 -1.72827318 1.000000 1.007825 0.07084060 4.38194774 1.72827485 1.000000 1.007825 -4.62765894 4.51689796 1.60153793 1.000000 1.007825 4.62765938 -4.51689946 -1.60153797 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574426 1.362328 R(2,6) = 2.700586 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699230 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669266 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648019 1.401271 R(9,18) = 2.648150 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049727 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457094 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600508 1.376130 B(1,3,13) = 2.085597 119.495927 B(1,3,25) = 2.110819 120.941023 B(1,5,21) = 2.174971 124.616685 B(1,5,27) = 2.084570 119.437079 B(2,4,14) = 2.085598 119.495936 B(2,4,26) = 2.110819 120.941016 B(2,6,22) = 2.174971 124.616686 B(2,6,28) = 2.084570 119.437090 B(3,1,5) = 2.077151 119.012000 B(3,1,23) = 2.115058 121.183884 B(3,13,7) = 2.151464 123.269791 B(3,13,19) = 2.040251 116.897795 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183887 B(4,14,8) = 2.151464 123.269799 B(4,14,20) = 2.040251 116.897784 B(5,1,23) = 2.090976 119.804116 B(5,21,19) = 2.057479 117.884845 B(6,2,24) = 2.090976 119.804110 B(6,22,20) = 2.057478 117.884826 B(7,13,19) = 2.091470 119.832415 B(7,15,9) = 2.132680 122.193554 B(7,15,17) = 2.071592 118.693489 B(8,14,20) = 2.091470 119.832417 B(8,16,10) = 2.132680 122.193570 B(8,16,18) = 2.071592 118.693473 B(9,15,17) = 2.078913 119.112957 B(9,18,12) = 2.130105 122.046001 B(9,18,16) = 2.075568 118.921266 B(10,16,18) = 2.078913 119.112957 B(10,17,11) = 2.130105 122.046026 B(10,17,15) = 2.075568 118.921260 B(11,17,15) = 2.077513 119.032714 B(11,19,13) = 2.080636 119.211670 B(11,19,21) = 2.071629 118.695582 B(12,18,16) = 2.077513 119.032733 B(12,20,14) = 2.080636 119.211668 B(12,20,22) = 2.071628 118.695569 B(13,3,25) = 2.086769 119.563050 B(13,7,15) = 2.121131 121.531882 B(13,7,29) = 2.082964 119.345042 B(13,19,21) = 2.130920 122.092748 B(14,4,26) = 2.086769 119.563048 B(14,8,16) = 2.121132 121.531905 B(14,8,30) = 2.082964 119.345025 B(14,20,22) = 2.130921 122.092763 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965767 B(15,9,31) = 2.078623 119.096311 B(16,8,30) = 2.079090 119.123070 B(16,10,17) = 2.128705 121.965793 B(16,10,32) = 2.078623 119.096303 B(17,10,32) = 2.075858 118.937904 B(17,11,19) = 2.124028 121.697830 B(17,11,33) = 2.101880 120.428842 B(18,9,31) = 2.075858 118.937922 B(18,12,20) = 2.124027 121.697803 B(18,12,34) = 2.101880 120.428849 B(19,11,33) = 2.057278 117.873328 B(20,12,34) = 2.057278 117.873348 B(21,5,27) = 2.023644 115.946236 B(22,6,28) = 2.023643 115.946223 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00196 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41251 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00812 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00144 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01639 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03318 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02676 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42982 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94102 0.00004 0.30771 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02676 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18388 0.00005 0.30953 121.49341 B(3,13,7) 123.26979 -0.00003 -0.00762 123.26217 B(3,13,19) 116.89779 0.00004 0.08351 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30953 121.49341 B(4,14,8) 123.26980 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89778 0.00004 0.08351 116.98130 B(5,1,23) 119.80412 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88485 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28950 119.51461 B(6,22,20) 117.88483 0.00001 0.04141 117.92624 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75653 B(7,15,9) 122.19355 -0.00000 0.02032 122.21387 B(7,15,17) 118.69349 -0.00000 -0.00998 118.68351 B(8,14,20) 119.83242 -0.00002 -0.07589 119.75652 B(8,16,10) 122.19357 -0.00000 0.02031 122.21388 B(8,16,18) 118.69347 -0.00000 -0.00997 118.68350 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04600 0.00001 0.05868 122.10468 B(9,18,16) 118.92127 0.00001 0.01066 118.93193 B(10,16,18) 119.11296 0.00000 -0.01034 119.10261 B(10,17,11) 122.04603 0.00001 0.05867 122.10470 B(10,17,15) 118.92126 0.00001 0.01065 118.93191 B(11,17,15) 119.03271 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21167 0.00006 0.16793 119.37960 B(11,19,21) 118.69558 -0.00002 -0.05663 118.63895 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21167 0.00006 0.16793 119.37960 B(12,20,22) 118.69557 -0.00002 -0.05662 118.63895 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09275 -0.00004 -0.11130 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34089 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56394 B(14,8,30) 119.34502 0.00002 0.11097 119.45599 B(14,20,22) 122.09276 -0.00004 -0.11131 121.98145 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96577 -0.00001 -0.00031 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10832 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00032 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10833 B(17,10,32) 118.93790 0.00000 -0.01170 118.92620 B(17,11,19) 121.69783 -0.00002 -0.04479 121.65304 B(17,11,33) 120.42884 0.00000 -0.01346 120.41539 B(18,9,31) 118.93792 0.00000 -0.01171 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04476 121.65304 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05822 117.93157 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45659 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00110 0.00110 D(3,1,5,27) 180.00000 -0.00000 -0.00105 179.99895 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00104 0.00104 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00083 179.99917 D(5,21,19,11) 180.00000 0.00000 0.00109 180.00109 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00099 -0.00099 D(7,13,19,21) 180.00000 0.00000 0.00084 180.00084 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 -0.00089 179.99911 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00107 0.00107 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00174 180.00174 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00090 180.00090 D(21,5,1,23) 180.00000 0.00000 0.00129 180.00129 D(21,19,11,33) 0.00000 -0.00000 -0.00102 -0.00102 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00102 -0.00102 D(23,1,5,27) 0.00000 -0.00000 -0.00087 -0.00087 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806508588 -0.4083743695 -0.3936035879 C 6.0806507456 0.4083722430 0.3936080046 C -4.9584278206 -1.1372831191 -0.6376747425 C 4.9584277814 1.1372805813 0.6376806161 C -5.9467060502 0.9178632809 0.1337918032 C 5.9467054232 -0.9178690627 -0.1337779977 C -2.4832546030 -1.2399149544 -0.5833322828 C 2.4832545183 1.2399130005 0.5833375052 C -0.0224864161 -1.3092935597 -0.5164482756 C 0.0224866263 1.3092950638 0.5164454391 C -2.4365597502 1.3824369867 0.4511043887 C 2.4365595499 -1.3824355652 -0.4511073620 C -3.6742695286 -0.5679534065 -0.3643211680 C 3.6742695467 0.5679525529 0.3643233591 C -1.2342667862 -0.6427856470 -0.3003766200 C 1.2342669229 0.6427868871 0.3003744888 C -1.2121251780 0.7126549698 0.2342294577 C 1.2121251682 -0.7126534105 -0.2342321322 C -3.6522945523 0.7834167417 0.1686610940 C 3.6522949181 -0.7834120902 -0.1686727646 N -4.8105849340 1.4948211732 0.4044751902 N 4.8105845551 -1.4948235629 -0.4044697804 H -7.0686507333 -0.8079145162 -0.5887745243 H 7.0686513940 0.8079196017 0.5887602375 H -5.0172371707 -2.1448974683 -1.0367061824 H 5.0172371661 2.1448931346 1.0367165481 H -6.8446848173 1.5014545363 0.3292050611 H 6.8446851711 -1.5014493141 -0.3292195968 H -2.5053688416 -2.2497348533 -0.9818336422 H 2.5053689255 2.2497322672 0.9818403752 H -0.0388691822 -2.3188060990 -0.9146095053 H 0.0388692858 2.3188069181 0.9146085446 H -2.4475405333 2.3910247556 0.8478574612 H 2.4475400580 -2.3910236960 -0.8478594097 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650858831 -0.408374369543 -0.393603587881 C 6.080650745636 0.408372243007 0.393608004618 C -4.958427820567 -1.137283119097 -0.637674742520 C 4.958427781447 1.137280581315 0.637680616083 C -5.946706050152 0.917863280871 0.133791803221 C 5.946705423158 -0.917869062659 -0.133777997687 C -2.483254603016 -1.239914954375 -0.583332282800 C 2.483254518323 1.239913000511 0.583337505206 C -0.022486416060 -1.309293559723 -0.516448275570 C 0.022486626337 1.309295063788 0.516445439135 C -2.436559750208 1.382436986720 0.451104388671 C 2.436559549910 -1.382435565207 -0.451107362031 C -3.674269528643 -0.567953406469 -0.364321168002 C 3.674269546685 0.567952552882 0.364323359072 C -1.234266786202 -0.642785646960 -0.300376619964 C 1.234266922853 0.642786887104 0.300374488839 C -1.212125177966 0.712654969803 0.234229457673 C 1.212125168187 -0.712653410495 -0.234232132196 C -3.652294552325 0.783416741749 0.168661093967 C 3.652294918108 -0.783412090242 -0.168672764572 N -4.810584934030 1.494821173208 0.404475190174 N 4.810584555052 -1.494823562873 -0.404469780363 H -7.068650733295 -0.807914516181 -0.588774524291 H 7.068651394041 0.807919601717 0.588760237466 H -5.017237170673 -2.144897468268 -1.036706182370 H 5.017237166134 2.144893134643 1.036716548104 H -6.844684817258 1.501454536325 0.329205061074 H 6.844685171133 -1.501449314101 -0.329219596770 H -2.505368841640 -2.249734853301 -0.981833642213 H 2.505368925531 2.249732267199 0.981840375179 H -0.038869182228 -2.318806099020 -0.914609505346 H 0.038869285793 2.318806918063 0.914608544598 H -2.447540533267 2.391024755603 0.847857461228 H 2.447540058031 -2.391023695995 -0.847859409733 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:41:10 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650858831 -0.408374369543 -0.393603587881 12.000000000000 C 6.080650745636 0.408372243007 0.393608004618 12.000000000000 C -4.958427820567 -1.137283119097 -0.637674742520 12.000000000000 C 4.958427781447 1.137280581315 0.637680616083 12.000000000000 C -5.946706050152 0.917863280871 0.133791803221 12.000000000000 C 5.946705423158 -0.917869062659 -0.133777997687 12.000000000000 C -2.483254603016 -1.239914954375 -0.583332282800 12.000000000000 C 2.483254518323 1.239913000511 0.583337505206 12.000000000000 C -0.022486416060 -1.309293559723 -0.516448275570 12.000000000000 C 0.022486626337 1.309295063788 0.516445439135 12.000000000000 C -2.436559750208 1.382436986720 0.451104388671 12.000000000000 C 2.436559549910 -1.382435565207 -0.451107362031 12.000000000000 C -3.674269528643 -0.567953406469 -0.364321168002 12.000000000000 C 3.674269546685 0.567952552882 0.364323359072 12.000000000000 C -1.234266786202 -0.642785646960 -0.300376619964 12.000000000000 C 1.234266922853 0.642786887104 0.300374488839 12.000000000000 C -1.212125177966 0.712654969803 0.234229457673 12.000000000000 C 1.212125168187 -0.712653410495 -0.234232132196 12.000000000000 C -3.652294552325 0.783416741749 0.168661093967 12.000000000000 C 3.652294918108 -0.783412090242 -0.168672764572 12.000000000000 N -4.810584934030 1.494821173208 0.404475190174 14.003074004430 N 4.810584555052 -1.494823562873 -0.404469780363 14.003074004430 H -7.068650733295 -0.807914516181 -0.588774524291 1.007825032230 H 7.068651394041 0.807919601717 0.588760237466 1.007825032230 H -5.017237170673 -2.144897468268 -1.036706182370 1.007825032230 H 5.017237166134 2.144893134643 1.036716548104 1.007825032230 H -6.844684817258 1.501454536325 0.329205061074 1.007825032230 H 6.844685171133 -1.501449314101 -0.329219596770 1.007825032230 H -2.505368841640 -2.249734853301 -0.981833642213 1.007825032230 H 2.505368925531 2.249732267199 0.981840375179 1.007825032230 H -0.038869182228 -2.318806099020 -0.914609505346 1.007825032230 H 0.038869285793 2.318806918063 0.914608544598 1.007825032230 H -2.447540533267 2.391024755603 0.847857461228 1.007825032230 H 2.447540058031 -2.391023695995 -0.847859409733 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33811 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439955350705304 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.487 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004393536E-05. Reciprocal condition number of the overlap matrix is 7.9692447654E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115018638842 -8.79071e+02 6.24049e-05 @DF-RKS iter 1: -879.07111740639004 3.27800e-05 1.01770e-05 DIIS @DF-RKS iter 2: -879.07108856907337 2.88373e-05 1.83531e-05 DIIS @DF-RKS iter 3: -879.07113083386844 -4.22648e-05 2.69657e-06 DIIS @DF-RKS iter 4: -879.07113158271375 -7.48845e-07 1.01966e-06 DIIS @DF-RKS iter 5: -879.07113169458137 -1.11868e-07 3.34068e-07 DIIS @DF-RKS iter 6: -879.07113170639775 -1.18164e-08 1.97937e-07 DIIS @DF-RKS iter 7: -879.07113171099559 -4.59784e-09 5.20615e-08 DIIS @DF-RKS iter 8: -879.07113171123672 -2.41130e-10 2.42322e-08 DIIS @DF-RKS iter 9: -879.07113171130993 -7.32143e-11 4.62667e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180803 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560717 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538015 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641169 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171130993 => Energetics <= Nuclear Repulsion Energy = 1505.4399553507053042 One-Electron Energy = -4176.9899852828475559 Two-Electron Energy = 1895.3109978094967119 DFT Exchange-Correlation Energy = -102.8320995886645335 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317113098175 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000080 -0.0000075 0.0000005 Dipole Y : 0.0000643 -0.0000543 0.0000100 Dipole Z : -0.0001547 0.0001485 -0.0000062 Magnitude : 0.0000118 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:41:48 2023 Module time: user time = 143.62 seconds = 2.39 minutes system time = 2.52 seconds = 0.04 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 5608.47 seconds = 93.47 minutes system time = 115.38 seconds = 1.92 minutes total time = 1499 seconds = 24.98 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:41:48 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650858831 -0.408374369543 -0.393603587881 12.000000000000 C 6.080650745636 0.408372243007 0.393608004618 12.000000000000 C -4.958427820567 -1.137283119097 -0.637674742520 12.000000000000 C 4.958427781447 1.137280581315 0.637680616083 12.000000000000 C -5.946706050152 0.917863280871 0.133791803221 12.000000000000 C 5.946705423158 -0.917869062659 -0.133777997687 12.000000000000 C -2.483254603016 -1.239914954375 -0.583332282800 12.000000000000 C 2.483254518323 1.239913000511 0.583337505206 12.000000000000 C -0.022486416060 -1.309293559723 -0.516448275570 12.000000000000 C 0.022486626337 1.309295063788 0.516445439135 12.000000000000 C -2.436559750208 1.382436986720 0.451104388671 12.000000000000 C 2.436559549910 -1.382435565207 -0.451107362031 12.000000000000 C -3.674269528643 -0.567953406469 -0.364321168002 12.000000000000 C 3.674269546685 0.567952552882 0.364323359072 12.000000000000 C -1.234266786202 -0.642785646960 -0.300376619964 12.000000000000 C 1.234266922853 0.642786887104 0.300374488839 12.000000000000 C -1.212125177966 0.712654969803 0.234229457673 12.000000000000 C 1.212125168187 -0.712653410495 -0.234232132196 12.000000000000 C -3.652294552325 0.783416741749 0.168661093967 12.000000000000 C 3.652294918108 -0.783412090242 -0.168672764572 12.000000000000 N -4.810584934030 1.494821173208 0.404475190174 14.003074004430 N 4.810584555052 -1.494823562873 -0.404469780363 14.003074004430 H -7.068650733295 -0.807914516181 -0.588774524291 1.007825032230 H 7.068651394041 0.807919601717 0.588760237466 1.007825032230 H -5.017237170673 -2.144897468268 -1.036706182370 1.007825032230 H 5.017237166134 2.144893134643 1.036716548104 1.007825032230 H -6.844684817258 1.501454536325 0.329205061074 1.007825032230 H 6.844685171133 -1.501449314101 -0.329219596770 1.007825032230 H -2.505368841640 -2.249734853301 -0.981833642213 1.007825032230 H 2.505368925531 2.249732267199 0.981840375179 1.007825032230 H -0.038869182228 -2.318806099020 -0.914609505346 1.007825032230 H 0.038869285793 2.318806918063 0.914608544598 1.007825032230 H -2.447540533267 2.391024755603 0.847857461228 1.007825032230 H 2.447540058031 -2.391023695995 -0.847859409733 1.007825032230 Nuclear repulsion = 1505.439955350705304 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5089 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165024670 0.000769286456 0.000296089878 2 0.000165019575 -0.000769300787 -0.000296076562 3 0.000389447210 0.000193421753 0.000090991947 4 -0.000389412517 -0.000193356556 -0.000091243590 5 -0.000432960083 -0.001030676512 -0.000418491793 6 0.000432779385 0.001029063022 0.000422538267 7 0.000323085454 0.000445845172 0.000188308508 8 -0.000323204179 -0.000446189732 -0.000187635958 9 0.000036635014 0.000295359671 0.000117767911 10 -0.000036352743 -0.000295343223 -0.000118026215 11 0.000598205785 -0.000457244284 -0.000155739932 12 -0.000598465108 0.000456651384 0.000157002504 13 0.000235327165 -0.001054692490 -0.000405510505 14 -0.000235271328 0.001054386785 0.000406235749 15 -0.000212241577 -0.000934592305 -0.000376361277 16 0.000212316507 0.000934668081 0.000375943968 17 -0.000190952868 0.000951028093 0.000367610076 18 0.000190774592 -0.000951204341 -0.000367311076 19 -0.000850551618 0.001088864157 0.000391912012 20 0.000850767099 -0.001087138839 -0.000396446467 21 0.000968825491 -0.000080900867 0.000005783310 22 -0.000968845926 0.000080513643 -0.000004708285 23 0.000098354706 -0.000141664430 -0.000052668249 24 -0.000098320742 0.000142006182 0.000051809002 25 -0.000167321393 -0.000033973894 -0.000019323672 26 0.000167311625 0.000033859325 0.000019736758 27 -0.000081074507 0.000175732657 0.000064454763 28 0.000081145187 -0.000174932513 -0.000066481458 29 -0.000139818952 -0.000020548018 -0.000013688426 30 0.000139838708 0.000020739026 0.000013460890 31 -0.000009939806 -0.000029508279 -0.000011957766 32 0.000009923835 0.000029642056 0.000012084109 33 -0.000090939716 0.000066953529 0.000022836104 34 0.000090940336 -0.000066755522 -0.000022890575 *** tstop() called on red465.cluster.local at Wed Feb 15 19:42:06 2023 Module time: user time = 66.16 seconds = 1.10 minutes system time = 1.60 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 5674.63 seconds = 94.58 minutes system time = 116.98 seconds = 1.95 minutes total time = 1517 seconds = 25.28 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076479 -0.77171572 -0.74380298 6.000000 12.000000 11.49076457 0.77171170 0.74381133 6.000000 12.000000 -9.37007059 -2.14915362 -1.20503062 6.000000 12.000000 9.37007052 2.14914883 1.20504172 6.000000 12.000000 -11.23764578 1.73451022 0.25282987 6.000000 12.000000 11.23764460 -1.73452115 -0.25280378 6.000000 12.000000 -4.69267110 -2.34309968 -1.10233825 6.000000 12.000000 4.69267094 2.34309599 1.10234812 6.000000 12.000000 -0.04249317 -2.47420625 -0.97594580 6.000000 12.000000 0.04249357 2.47420909 0.97594044 6.000000 12.000000 -4.60443062 2.61242729 0.85246375 6.000000 12.000000 4.60443024 -2.61242460 -0.85246937 6.000000 12.000000 -6.94336312 -1.07327639 -0.68846723 6.000000 12.000000 6.94336315 1.07327478 0.68847137 6.000000 12.000000 -2.33242619 -1.21468883 -0.56762955 6.000000 12.000000 2.33242645 1.21469117 0.56762552 6.000000 12.000000 -2.29058462 1.34672271 0.44262953 6.000000 12.000000 2.29058460 -1.34671977 -0.44263458 6.000000 12.000000 -6.90183643 1.48044308 0.31872328 6.000000 12.000000 6.90183712 -1.48043429 -0.31874533 7.000000 14.003074 -9.09068803 2.82480262 0.76434733 7.000000 14.003074 9.09068731 -2.82480714 -0.76433711 1.000000 1.007825 -13.35781396 -1.52673717 -1.11262260 1.000000 1.007825 13.35781521 1.52674678 1.11259560 1.000000 1.007825 -9.48120416 -4.05326878 -1.95909076 1.000000 1.007825 9.48120415 4.05326059 1.95911035 1.000000 1.007825 -12.93457972 2.83733786 0.62210740 1.000000 1.007825 12.93458039 -2.83732799 -0.62213487 1.000000 1.007825 -4.73446095 -4.25138273 -1.85539668 1.000000 1.007825 4.73446111 4.25137784 1.85540941 1.000000 1.007825 -0.07345211 -4.38190847 -1.72836148 1.000000 1.007825 0.07345230 4.38191001 1.72835966 1.000000 1.007825 -4.62518129 4.51838195 1.60221840 1.000000 1.007825 4.62518039 -4.51837994 -1.60222208 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452843 R(15,17) = 2.753762 1.457228 R(16,18) = 2.753761 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529108 B(1,3,25) = 2.116190 121.248732 B(1,5,21) = 2.174504 124.589928 B(1,5,27) = 2.077068 119.007256 B(2,4,14) = 2.086177 119.529109 B(2,4,26) = 2.116190 121.248729 B(2,6,22) = 2.174504 124.589930 B(2,6,28) = 2.077069 119.007259 B(3,1,5) = 2.076802 118.991972 B(3,1,23) = 2.120460 121.493415 B(3,13,7) = 2.151331 123.262173 B(3,13,19) = 2.041709 116.981300 B(4,2,6) = 2.076802 118.991974 B(4,2,24) = 2.120460 121.493414 B(4,14,8) = 2.151331 123.262179 B(4,14,20) = 2.041709 116.981298 B(5,1,23) = 2.085924 119.514614 B(5,21,19) = 2.058201 117.926244 B(6,2,24) = 2.085923 119.514612 B(6,22,20) = 2.058201 117.926236 B(7,13,19) = 2.090146 119.756527 B(7,15,9) = 2.133034 122.213871 B(7,15,17) = 2.071418 118.683509 B(8,14,20) = 2.090146 119.756523 B(8,16,10) = 2.133035 122.213881 B(8,16,18) = 2.071418 118.683505 B(9,15,17) = 2.078733 119.102620 B(9,18,12) = 2.131129 122.104680 B(9,18,16) = 2.075754 118.931925 B(10,16,18) = 2.078733 119.102614 B(10,17,11) = 2.131129 122.104700 B(10,17,15) = 2.075753 118.931911 B(11,17,15) = 2.076303 118.963389 B(11,19,13) = 2.083567 119.379601 B(11,19,21) = 2.070640 118.638950 B(12,18,16) = 2.076303 118.963395 B(12,20,14) = 2.083567 119.379597 B(12,20,22) = 2.070640 118.638950 B(13,3,25) = 2.080819 119.222160 B(13,7,15) = 2.121691 121.563930 B(13,7,29) = 2.084901 119.456003 B(13,19,21) = 2.128978 121.981448 B(14,4,26) = 2.080819 119.222162 B(14,8,16) = 2.121691 121.563938 B(14,8,30) = 2.084900 119.455994 B(14,20,22) = 2.128978 121.981453 B(15,7,29) = 2.076594 118.980067 B(15,9,18) = 2.128699 121.965461 B(15,9,31) = 2.078832 119.108325 B(16,8,30) = 2.076594 118.980068 B(16,10,17) = 2.128699 121.965469 B(16,10,32) = 2.078832 119.108327 B(17,10,32) = 2.075654 118.926204 B(17,11,19) = 2.123246 121.653043 B(17,11,33) = 2.101645 120.415387 B(18,9,31) = 2.075654 118.926214 B(18,12,20) = 2.123246 121.653042 B(18,12,34) = 2.101645 120.415387 B(19,11,33) = 2.058294 117.931570 B(20,12,34) = 2.058294 117.931571 B(21,5,27) = 2.031612 116.402816 B(22,6,28) = 2.031612 116.402811 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001105 D(3,1,5,27) = 3.141574 179.998947 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000018 0.001041 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999165 D(5,21,19,11) = 3.141612 180.001093 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000017 -0.000985 D(7,13,19,21) = 3.141607 180.000841 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141577 179.999110 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000019 0.001075 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141623 180.001744 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141608 180.000899 D(21,5,1,23) = 3.141615 180.001287 D(21,19,11,33) = -0.000018 -0.001022 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000018 -0.001020 D(23,1,5,27) = -0.000015 -0.000871 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00026 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03126 119.49785 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01160 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59433 B(3,13,7) 123.26217 -0.00002 -0.04636 123.21582 B(3,13,19) 116.98130 0.00002 0.06202 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04636 123.21582 B(4,14,20) 116.98130 0.00002 0.06202 117.04332 B(5,1,23) 119.51461 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00556 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92624 -0.00000 -0.00556 117.92068 B(7,13,19) 119.75653 -0.00000 -0.01566 119.74086 B(7,15,9) 122.21387 -0.00001 -0.01786 122.19601 B(7,15,17) 118.68351 0.00000 0.00809 118.69160 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74087 B(8,16,10) 122.21388 -0.00001 -0.01787 122.19601 B(8,16,18) 118.68350 0.00000 0.00810 118.69160 B(9,15,17) 119.10262 0.00000 0.00977 119.11239 B(9,18,12) 122.10468 -0.00000 -0.00045 122.10423 B(9,18,16) 118.93193 0.00000 0.00144 118.93337 B(10,16,18) 119.10261 0.00000 0.00978 119.11239 B(10,17,11) 122.10470 -0.00000 -0.00048 122.10422 B(10,17,15) 118.93191 0.00000 0.00147 118.93338 B(11,17,15) 118.96339 0.00000 -0.00098 118.96240 B(11,19,13) 119.37960 0.00001 0.05686 119.43646 B(11,19,21) 118.63895 -0.00001 -0.03056 118.60839 B(12,18,16) 118.96339 0.00000 -0.00099 118.96240 B(12,20,14) 119.37960 0.00001 0.05686 119.43646 B(12,20,22) 118.63895 -0.00001 -0.03056 118.60839 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54963 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02630 121.95515 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56394 -0.00001 -0.01430 121.54964 B(14,8,30) 119.45599 0.00001 0.07483 119.53083 B(14,20,22) 121.98145 -0.00001 -0.02630 121.95515 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10832 0.00000 0.01085 119.11918 B(16,8,30) 118.98007 -0.00001 -0.06053 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10833 0.00000 0.01084 119.11917 B(17,10,32) 118.92620 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03401 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02147 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65304 -0.00001 -0.03401 121.61903 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39393 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93157 0.00001 0.05547 117.98704 B(21,5,27) 116.40282 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00110 -0.00000 -0.00297 -0.00186 D(3,1,5,27) 179.99895 0.00000 0.00262 180.00157 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00098 -0.00098 D(3,13,19,11) 180.00000 0.00000 0.00120 180.00120 D(3,13,19,21) 0.00104 -0.00000 -0.00231 -0.00127 D(4,2,6,22) -0.00000 -0.00000 0.00000 -0.00000 D(4,2,6,28) 180.00000 0.00000 0.00142 180.00142 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) -0.00000 0.00000 0.00000 -0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00095 -0.00095 D(5,1,3,13) -0.00000 0.00000 0.00137 0.00137 D(5,1,3,25) 179.99917 0.00000 0.00180 180.00096 D(5,21,19,11) 180.00109 -0.00000 -0.00264 179.99845 D(5,21,19,13) -0.00000 0.00000 0.00090 0.00090 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00093 0.00093 D(7,13,3,25) 0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00099 0.00000 0.00220 0.00122 D(7,13,19,21) 180.00084 -0.00000 -0.00209 179.99875 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00089 0.00089 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 -0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00081 179.99919 D(8,16,10,17) 180.00000 -0.00000 -0.00087 179.99913 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00084 180.00084 D(10,17,11,33) -0.00000 0.00000 0.00116 0.00116 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 -0.00000 0.00000 -0.00000 D(13,3,1,23) 179.99911 0.00000 0.00201 180.00112 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00107 -0.00000 -0.00217 -0.00110 D(13,19,11,33) 180.00000 -0.00000 -0.00141 179.99859 D(14,4,2,24) 180.00000 0.00000 0.00099 180.00099 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 -0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00129 180.00129 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00099 179.99901 D(19,21,5,27) 180.00174 -0.00000 -0.00442 179.99732 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00090 -0.00000 -0.00288 179.99802 D(21,5,1,23) 180.00129 -0.00000 -0.00290 179.99839 D(21,19,11,33) -0.00102 0.00000 0.00200 0.00098 D(22,6,2,24) 180.00000 -0.00000 -0.00101 179.99899 D(22,20,12,34) -0.00000 0.00000 0.00083 0.00083 D(23,1,3,25) -0.00102 0.00000 0.00102 0.00000 D(23,1,5,27) -0.00087 0.00000 0.00269 0.00182 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809393910 -0.4089515600 -0.3938516266 C 6.0809397216 0.4089573199 0.3938390356 C -4.9589790627 -1.1376078263 -0.6378375223 C 4.9589791938 1.1376136921 0.6378235821 C -5.9466940078 0.9183943731 0.1339660562 C 5.9466956220 -0.9183806634 -0.1339989007 C -2.4838449861 -1.2396128890 -0.5832363715 C 2.4838449912 1.2396154909 0.5832287808 C -0.0226812538 -1.3090872681 -0.5163650247 C 0.0226806639 1.3090815666 0.5163775724 C -2.4369995694 1.3826260943 0.4511723992 C 2.4369995388 -1.3826309247 -0.4511611777 C -3.6747832620 -0.5673805038 -0.3641102342 C 3.6747831791 0.5673815116 0.3641076672 C -1.2343916614 -0.6422076512 -0.3001423942 C 1.2343910958 0.6422024530 0.3001541614 C -1.2121126704 0.7124694758 0.2341601620 C 1.2121124565 -0.7124733149 -0.2341519081 C -3.6521195919 0.7831559875 0.1686013282 C 3.6521191610 -0.7831630970 -0.1685831169 N -4.8112214742 1.4951118840 0.4045620915 N 4.8112225934 -1.4951055356 -0.4045774536 H -7.0697226719 -0.8069273842 -0.5884155898 H 7.0697219721 0.8069243649 0.5884261474 H -5.0156474109 -2.1453137713 -1.0368355241 H 5.0156470703 2.1453181342 1.0368252458 H -6.8452754771 1.5007511814 0.3289203026 H 6.8452754852 -1.5007558141 -0.3289057997 H -2.5047716369 -2.2494828047 -0.9817086493 H 2.5047712645 2.2494834751 0.9817055503 H -0.0391546193 -2.3185894612 -0.9145338302 H 0.0391543291 2.3185870848 0.9145374296 H -2.4474807319 2.3911550290 0.8479069508 H 2.4474811404 -2.3911586487 -0.8478993396 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939390978 -0.408951560021 -0.393851626553 C 6.080939721599 0.408957319865 0.393839035559 C -4.958979062680 -1.137607826309 -0.637837522266 C 4.958979193783 1.137613692127 0.637823582092 C -5.946694007835 0.918394373059 0.133966056195 C 5.946695622008 -0.918380663444 -0.133998900652 C -2.483844986111 -1.239612888982 -0.583236371459 C 2.483844991172 1.239615490856 0.583228780790 C -0.022681253837 -1.309087268118 -0.516365024664 C 0.022680663898 1.309081566639 0.516377572388 C -2.436999569387 1.382626094268 0.451172399203 C 2.436999538772 -1.382630924669 -0.451161177722 C -3.674783261968 -0.567380503768 -0.364110234152 C 3.674783179143 0.567381511573 0.364107667167 C -1.234391661397 -0.642207651166 -0.300142394172 C 1.234391095824 0.642202452995 0.300154161392 C -1.212112670403 0.712469475752 0.234160162005 C 1.212112456518 -0.712473314933 -0.234151908127 C -3.652119591911 0.783155987458 0.168601328166 C 3.652119161017 -0.783163096991 -0.168583116880 N -4.811221474193 1.495111884042 0.404562091539 N 4.811222593368 -1.495105535561 -0.404577453644 H -7.069722671919 -0.806927384174 -0.588415589775 H 7.069721972079 0.806924364935 0.588426147443 H -5.015647410904 -2.145313771332 -1.036835524066 H 5.015647070350 2.145318134165 1.036825245753 H -6.845275477120 1.500751181435 0.328920302613 H 6.845275485161 -1.500755814083 -0.328905799685 H -2.504771636919 -2.249482804730 -0.981708649295 H 2.504771264537 2.249483475148 0.981705550274 H -0.039154619273 -2.318589461240 -0.914533830236 H 0.039154329082 2.318587084812 0.914537429564 H -2.447480731917 2.391155029045 0.847906950844 H 2.447481140440 -2.391158648652 -0.847899339643 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:42:08 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939390978 -0.408951560021 -0.393851626553 12.000000000000 C 6.080939721599 0.408957319865 0.393839035559 12.000000000000 C -4.958979062680 -1.137607826309 -0.637837522266 12.000000000000 C 4.958979193783 1.137613692127 0.637823582092 12.000000000000 C -5.946694007835 0.918394373059 0.133966056195 12.000000000000 C 5.946695622008 -0.918380663444 -0.133998900652 12.000000000000 C -2.483844986111 -1.239612888982 -0.583236371459 12.000000000000 C 2.483844991172 1.239615490856 0.583228780790 12.000000000000 C -0.022681253837 -1.309087268118 -0.516365024664 12.000000000000 C 0.022680663898 1.309081566639 0.516377572388 12.000000000000 C -2.436999569387 1.382626094268 0.451172399203 12.000000000000 C 2.436999538772 -1.382630924669 -0.451161177722 12.000000000000 C -3.674783261968 -0.567380503768 -0.364110234152 12.000000000000 C 3.674783179143 0.567381511573 0.364107667167 12.000000000000 C -1.234391661397 -0.642207651166 -0.300142394172 12.000000000000 C 1.234391095824 0.642202452995 0.300154161392 12.000000000000 C -1.212112670403 0.712469475752 0.234160162005 12.000000000000 C 1.212112456518 -0.712473314933 -0.234151908127 12.000000000000 C -3.652119591911 0.783155987458 0.168601328166 12.000000000000 C 3.652119161017 -0.783163096991 -0.168583116880 12.000000000000 N -4.811221474193 1.495111884042 0.404562091539 14.003074004430 N 4.811222593368 -1.495105535561 -0.404577453644 14.003074004430 H -7.069722671919 -0.806927384174 -0.588415589775 1.007825032230 H 7.069721972079 0.806924364935 0.588426147443 1.007825032230 H -5.015647410904 -2.145313771332 -1.036835524066 1.007825032230 H 5.015647070350 2.145318134165 1.036825245753 1.007825032230 H -6.845275477120 1.500751181435 0.328920302613 1.007825032230 H 6.845275485161 -1.500755814083 -0.328905799685 1.007825032230 H -2.504771636919 -2.249482804730 -0.981708649295 1.007825032230 H 2.504771264537 2.249483475148 0.981705550274 1.007825032230 H -0.039154619273 -2.318589461240 -0.914533830236 1.007825032230 H 0.039154329082 2.318587084812 0.914537429564 1.007825032230 H -2.447480731917 2.391155029045 0.847906950844 1.007825032230 H 2.447481140440 -2.391158648652 -0.847899339643 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34392 B = 118.63079 C = 108.93161 [MHz] Nuclear repulsion = 1505.382737235418517 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.488 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021281462E-05. Reciprocal condition number of the overlap matrix is 7.9714505947E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071806167176 -8.79071e+02 1.88648e-05 @DF-RKS iter 1: -879.07114281072677 -4.24749e-04 2.31922e-06 DIIS @DF-RKS iter 2: -879.07114264734889 1.63378e-07 2.76498e-06 DIIS @DF-RKS iter 3: -879.07114339719794 -7.49849e-07 8.91729e-07 DIIS @DF-RKS iter 4: -879.07114347670336 -7.95054e-08 2.74671e-07 DIIS @DF-RKS iter 5: -879.07114348463745 -7.93409e-09 6.94934e-08 DIIS @DF-RKS iter 6: -879.07114348508696 -4.49518e-10 4.95761e-08 DIIS @DF-RKS iter 7: -879.07114348537436 -2.87400e-10 1.26712e-08 DIIS @DF-RKS iter 8: -879.07114348539267 -1.83036e-11 5.15610e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597096 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359061 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535178 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990299 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044037 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509348 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786672 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923216 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079179 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123782 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274467 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627994 357A 2.631114 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934741 387A 2.943854 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028916 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212849 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326871 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422992 412A 3.448240 413A 3.458355 414A 3.469947 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589378 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664735 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996031 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793263 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879680 454A 23.897290 455A 23.957101 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082904 460A 24.094956 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348539267 => Energetics <= Nuclear Repulsion Energy = 1505.3827372354185172 One-Electron Energy = -4176.8770119404125580 Two-Electron Energy = 1895.2546437160824553 DFT Exchange-Correlation Energy = -102.8315124964809968 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434853925539 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000152 0.0000143 -0.0000009 Dipole Y : -0.0001059 0.0000934 -0.0000125 Dipole Z : 0.0002584 -0.0002453 0.0000131 Magnitude : 0.0000181 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:42:43 2023 Module time: user time = 135.25 seconds = 2.25 minutes system time = 2.33 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 5816.74 seconds = 96.95 minutes system time = 119.47 seconds = 1.99 minutes total time = 1554 seconds = 25.90 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:42:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939390978 -0.408951560021 -0.393851626553 12.000000000000 C 6.080939721599 0.408957319865 0.393839035559 12.000000000000 C -4.958979062680 -1.137607826309 -0.637837522266 12.000000000000 C 4.958979193783 1.137613692127 0.637823582092 12.000000000000 C -5.946694007835 0.918394373059 0.133966056195 12.000000000000 C 5.946695622008 -0.918380663444 -0.133998900652 12.000000000000 C -2.483844986111 -1.239612888982 -0.583236371459 12.000000000000 C 2.483844991172 1.239615490856 0.583228780790 12.000000000000 C -0.022681253837 -1.309087268118 -0.516365024664 12.000000000000 C 0.022680663898 1.309081566639 0.516377572388 12.000000000000 C -2.436999569387 1.382626094268 0.451172399203 12.000000000000 C 2.436999538772 -1.382630924669 -0.451161177722 12.000000000000 C -3.674783261968 -0.567380503768 -0.364110234152 12.000000000000 C 3.674783179143 0.567381511573 0.364107667167 12.000000000000 C -1.234391661397 -0.642207651166 -0.300142394172 12.000000000000 C 1.234391095824 0.642202452995 0.300154161392 12.000000000000 C -1.212112670403 0.712469475752 0.234160162005 12.000000000000 C 1.212112456518 -0.712473314933 -0.234151908127 12.000000000000 C -3.652119591911 0.783155987458 0.168601328166 12.000000000000 C 3.652119161017 -0.783163096991 -0.168583116880 12.000000000000 N -4.811221474193 1.495111884042 0.404562091539 14.003074004430 N 4.811222593368 -1.495105535561 -0.404577453644 14.003074004430 H -7.069722671919 -0.806927384174 -0.588415589775 1.007825032230 H 7.069721972079 0.806924364935 0.588426147443 1.007825032230 H -5.015647410904 -2.145313771332 -1.036835524066 1.007825032230 H 5.015647070350 2.145318134165 1.036825245753 1.007825032230 H -6.845275477120 1.500751181435 0.328920302613 1.007825032230 H 6.845275485161 -1.500755814083 -0.328905799685 1.007825032230 H -2.504771636919 -2.249482804730 -0.981708649295 1.007825032230 H 2.504771264537 2.249483475148 0.981705550274 1.007825032230 H -0.039154619273 -2.318589461240 -0.914533830236 1.007825032230 H 0.039154329082 2.318587084812 0.914537429564 1.007825032230 H -2.447480731917 2.391155029045 0.847906950844 1.007825032230 H 2.447481140440 -2.391158648652 -0.847899339643 1.007825032230 Nuclear repulsion = 1505.382737235418517 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013696573 0.000144481874 0.000058093566 2 0.000013622873 -0.000144878988 -0.000057011154 3 0.000061267228 0.000069131692 0.000028570635 4 -0.000061278613 -0.000068744266 -0.000029477651 5 -0.000155973463 -0.000109252525 -0.000055253359 6 0.000156348948 0.000112226638 0.000047965324 7 0.000002397886 0.000235123310 0.000091454865 8 -0.000002262200 -0.000234091260 -0.000093943603 9 -0.000021907500 0.000209239275 0.000081364525 10 0.000021794412 -0.000209596029 -0.000080479944 11 0.000113834035 -0.000225013053 -0.000084980763 12 -0.000113675219 0.000225475485 0.000083947630 13 0.000075673343 -0.000413573915 -0.000160456069 14 -0.000075779578 0.000413735490 0.000160223884 15 -0.000001717269 -0.000395832257 -0.000154548570 16 0.000001605876 0.000395369374 0.000156428958 17 -0.000070615637 0.000396325022 0.000150993777 18 0.000070744479 -0.000395327596 -0.000152888621 19 -0.000206190002 0.000412090799 0.000160111747 20 0.000205934301 -0.000414597896 -0.000152963045 21 0.000271234755 -0.000084334298 -0.000023466871 22 -0.000271144502 0.000084888602 0.000021600440 23 0.000019318718 -0.000025828266 -0.000008797698 24 -0.000019369838 0.000025412717 0.000009816081 25 -0.000012123540 -0.000031393078 -0.000013134200 26 0.000012122508 0.000031322003 0.000012999745 27 0.000005634964 -0.000007941451 -0.000000349527 28 -0.000005775380 0.000006504049 0.000003979817 29 -0.000014122956 -0.000044842502 -0.000017584527 30 0.000014093341 0.000044309153 0.000018261605 31 0.000002437762 -0.000031878941 -0.000012821723 32 -0.000002434051 0.000031757528 0.000012359539 33 -0.000026192249 0.000045712213 0.000016675083 34 0.000026193244 -0.000045976171 -0.000016696849 *** tstop() called on red465.cluster.local at Wed Feb 15 19:43:02 2023 Module time: user time = 66.08 seconds = 1.10 minutes system time = 1.62 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 5882.83 seconds = 98.05 minutes system time = 121.09 seconds = 2.02 minutes total time = 1573 seconds = 26.22 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49131003 -0.77280645 -0.74427171 6.000000 12.000000 11.49131066 0.77281733 0.74424791 6.000000 12.000000 -9.37111229 -2.14976723 -1.20533823 6.000000 12.000000 9.37111254 2.14977831 1.20531189 6.000000 12.000000 -11.23762303 1.73551384 0.25315916 6.000000 12.000000 11.23762608 -1.73548793 -0.25322122 6.000000 12.000000 -4.69378676 -2.34252886 -1.10215701 6.000000 12.000000 4.69378677 2.34253378 1.10214266 6.000000 12.000000 -0.04286136 -2.47381641 -0.97578848 6.000000 12.000000 0.04286024 2.47380564 0.97581219 6.000000 12.000000 -4.60526175 2.61278465 0.85259227 6.000000 12.000000 4.60526170 -2.61279378 -0.85257106 6.000000 12.000000 -6.94433394 -1.07219376 -0.68806862 6.000000 12.000000 6.94433378 1.07219567 0.68806377 6.000000 12.000000 -2.33266217 -1.21359658 -0.56718692 6.000000 12.000000 2.33266110 1.21358675 0.56720916 6.000000 12.000000 -2.29056098 1.34637218 0.44249858 6.000000 12.000000 2.29056058 -1.34637944 -0.44248298 6.000000 12.000000 -6.90150581 1.47995033 0.31861033 6.000000 12.000000 6.90150499 -1.47996376 -0.31857592 7.000000 14.003074 -9.09189092 2.82535199 0.76451155 7.000000 14.003074 9.09189303 -2.82533999 -0.76454058 1.000000 1.007825 -13.35983963 -1.52487176 -1.11194431 1.000000 1.007825 13.35983831 1.52486605 1.11196426 1.000000 1.007825 -9.47819995 -4.05405548 -1.95933518 1.000000 1.007825 9.47819930 4.05406373 1.95931575 1.000000 1.007825 -12.93569591 2.83600872 0.62156929 1.000000 1.007825 12.93569592 -2.83601747 -0.62154188 1.000000 1.007825 -4.73333240 -4.25090642 -1.85516048 1.000000 1.007825 4.73333170 4.25090769 1.85515463 1.000000 1.007825 -0.07399151 -4.38149908 -1.72821847 1.000000 1.007825 0.07399096 4.38149459 1.72822527 1.000000 1.007825 -4.62506828 4.51862813 1.60231192 1.000000 1.007825 4.62506905 -4.51863497 -1.60229753 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705178 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671253 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083808 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456409 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497848 B(1,3,25) = 2.118111 121.358849 B(1,5,21) = 2.174707 124.601527 B(1,5,27) = 2.075627 118.924670 B(2,4,14) = 2.085631 119.497851 B(2,4,26) = 2.118111 121.358847 B(2,6,22) = 2.174707 124.601527 B(2,6,28) = 2.075627 118.924672 B(3,1,5) = 2.076618 118.981471 B(3,1,23) = 2.122221 121.594328 B(3,13,7) = 2.150522 123.215817 B(3,13,19) = 2.042791 117.043318 B(4,2,6) = 2.076618 118.981472 B(4,2,24) = 2.122221 121.594330 B(4,14,8) = 2.150522 123.215815 B(4,14,20) = 2.042791 117.043318 B(5,1,23) = 2.084346 119.424200 B(5,21,19) = 2.058104 117.920687 B(6,2,24) = 2.084345 119.424199 B(6,22,20) = 2.058104 117.920679 B(7,13,19) = 2.089872 119.740865 B(7,15,9) = 2.132723 122.196010 B(7,15,17) = 2.071559 118.691602 B(8,14,20) = 2.089872 119.740867 B(8,16,10) = 2.132723 122.196007 B(8,16,18) = 2.071559 118.691603 B(9,15,17) = 2.078903 119.112388 B(9,18,12) = 2.131121 122.104229 B(9,18,16) = 2.075779 118.933370 B(10,16,18) = 2.078903 119.112390 B(10,17,11) = 2.131121 122.104219 B(10,17,15) = 2.075779 118.933377 B(11,17,15) = 2.076286 118.962405 B(11,19,13) = 2.084559 119.436457 B(11,19,21) = 2.070107 118.608394 B(12,18,16) = 2.076286 118.962401 B(12,20,14) = 2.084559 119.436458 B(12,20,22) = 2.070107 118.608389 B(13,3,25) = 2.079443 119.143303 B(13,7,15) = 2.121441 121.549634 B(13,7,29) = 2.086207 119.530830 B(13,19,21) = 2.128519 121.955149 B(14,4,26) = 2.079443 119.143303 B(14,8,16) = 2.121441 121.549640 B(14,8,30) = 2.086206 119.530826 B(14,20,22) = 2.128519 121.955153 B(15,7,29) = 2.075537 118.919536 B(15,9,18) = 2.128503 121.954234 B(15,9,31) = 2.079022 119.119176 B(16,8,30) = 2.075537 118.919535 B(16,10,17) = 2.128503 121.954242 B(16,10,32) = 2.079022 119.119171 B(17,10,32) = 2.075661 118.926587 B(17,11,19) = 2.122653 121.619038 B(17,11,33) = 2.101270 120.393921 B(18,9,31) = 2.075661 118.926591 B(18,12,20) = 2.122653 121.619031 B(18,12,34) = 2.101270 120.393925 B(19,11,33) = 2.059262 117.987041 B(20,12,34) = 2.059262 117.987044 B(21,5,27) = 2.032851 116.473803 B(22,6,28) = 2.032851 116.473800 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000032 -0.001861 D(3,1,5,27) = 3.141620 180.001569 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000017 -0.000982 D(3,13,19,11) = 3.141614 180.001204 D(3,13,19,21) = -0.000022 -0.001266 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141617 180.001423 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000017 -0.000948 D(5,1,3,13) = 0.000024 0.001369 D(5,1,3,25) = 3.141609 180.000961 D(5,21,19,11) = 3.141566 179.998448 D(5,21,19,13) = 0.000016 0.000897 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000016 0.000929 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000021 0.001216 D(7,13,19,21) = 3.141571 179.998746 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000016 0.000888 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141578 179.999186 D(8,16,10,17) = 3.141578 179.999132 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141607 180.000843 D(10,17,11,33) = 0.000020 0.001162 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141612 180.001116 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000019 -0.001098 D(13,19,11,33) = 3.141568 179.998590 D(14,4,2,24) = 3.141610 180.000988 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141615 180.001288 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141575 179.999005 D(19,21,5,27) = 3.141546 179.997322 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141558 179.998017 D(21,5,1,23) = 3.141564 179.998387 D(21,19,11,33) = 0.000017 0.000976 D(22,6,2,24) = 3.141575 179.998985 D(22,20,12,34) = 0.000015 0.000834 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000032 0.001817 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49785 -0.00000 -0.00962 119.48823 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00962 119.48823 B(2,4,26) 121.35885 0.00000 0.02012 121.37897 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01557 118.90910 B(3,1,5) 118.98147 -0.00000 -0.01102 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21582 -0.00001 -0.02820 123.18762 B(3,13,19) 117.04332 0.00001 0.02541 117.06873 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97045 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21582 -0.00001 -0.02819 123.18763 B(4,14,20) 117.04332 0.00001 0.02541 117.06873 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40604 B(5,21,19) 117.92069 -0.00000 -0.00850 117.91219 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74086 0.00000 0.00279 119.74365 B(7,15,9) 122.19601 -0.00000 -0.02146 122.17455 B(7,15,17) 118.69160 0.00000 0.01078 118.70239 B(8,14,20) 119.74087 0.00000 0.00278 119.74365 B(8,16,10) 122.19601 -0.00000 -0.02146 122.17455 B(8,16,18) 118.69160 0.00000 0.01078 118.70238 B(9,15,17) 119.11239 0.00000 0.01068 119.12307 B(9,18,12) 122.10423 -0.00000 -0.01608 122.08815 B(9,18,16) 118.93337 0.00000 0.01034 118.94371 B(10,16,18) 119.11239 0.00000 0.01068 119.12307 B(10,17,11) 122.10422 -0.00000 -0.01607 122.08815 B(10,17,15) 118.93338 0.00000 0.01034 118.94371 B(11,17,15) 118.96240 0.00000 0.00573 118.96814 B(11,19,13) 119.43646 0.00000 0.02163 119.45809 B(11,19,21) 118.60839 -0.00000 -0.01207 118.59633 B(12,18,16) 118.96240 0.00000 0.00574 118.96814 B(12,20,14) 119.43646 0.00000 0.02163 119.45809 B(12,20,22) 118.60839 -0.00000 -0.01206 118.59633 B(13,3,25) 119.14330 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54963 -0.00000 -0.01806 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95515 -0.00000 -0.00957 121.94558 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53083 0.00000 0.02194 119.55277 B(14,20,22) 121.95515 -0.00000 -0.00957 121.94558 B(15,7,29) 118.91954 0.00000 -0.00388 118.91566 B(15,9,18) 121.95423 -0.00000 -0.02101 121.93323 B(15,9,31) 119.11918 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02103 121.93321 B(16,10,32) 119.11917 0.00000 0.01007 119.12924 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61904 -0.00000 -0.02288 121.59616 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01095 118.93754 B(18,12,20) 121.61903 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39393 0.00000 -0.00333 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01324 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00227 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00121 -0.00121 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00186 0.00000 0.00476 0.00290 D(3,1,5,27) 180.00157 -0.00000 -0.00469 179.99688 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00098 0.00000 0.00181 0.00083 D(3,13,19,11) 180.00120 -0.00000 -0.00258 179.99862 D(3,13,19,21) -0.00127 0.00000 0.00284 0.00157 D(4,2,6,22) -0.00000 0.00000 0.00104 0.00104 D(4,2,6,28) 180.00142 -0.00000 -0.00381 179.99761 D(4,14,8,16) 180.00000 -0.00000 -0.00127 179.99873 D(4,14,8,30) -0.00000 0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00095 0.00000 0.00214 0.00119 D(5,1,3,13) 0.00137 -0.00000 -0.00354 -0.00217 D(5,1,3,25) 180.00096 -0.00000 -0.00191 179.99905 D(5,21,19,11) 179.99845 0.00000 0.00345 180.00189 D(5,21,19,13) 0.00090 -0.00000 -0.00193 -0.00103 D(6,2,4,14) 0.00000 -0.00000 -0.00096 -0.00096 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00093 -0.00000 -0.00210 -0.00117 D(7,13,3,25) 0.00000 -0.00000 -0.00083 -0.00083 D(7,13,19,11) 0.00122 -0.00000 -0.00283 -0.00161 D(7,13,19,21) 179.99875 0.00000 0.00260 180.00134 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00089 -0.00000 -0.00231 -0.00142 D(8,14,4,26) 0.00000 -0.00000 -0.00092 -0.00092 D(8,14,20,12) -0.00000 -0.00000 0.00000 0.00000 D(8,14,20,22) 179.99919 0.00000 0.00189 180.00107 D(8,16,10,17) 179.99913 0.00000 0.00218 180.00132 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 -0.00120 179.99880 D(8,16,18,12) 0.00000 -0.00000 -0.00090 -0.00090 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00105 -0.00105 D(9,15,17,10) -0.00000 0.00000 0.00116 0.00116 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00097 0.00097 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00097 180.00097 D(10,16,8,30) 0.00000 -0.00000 -0.00087 -0.00087 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00084 -0.00000 -0.00084 180.00000 D(10,17,11,33) 0.00116 -0.00000 -0.00203 -0.00087 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00099 0.00099 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00112 -0.00000 -0.00330 179.99782 D(13,7,15,17) -0.00000 0.00000 0.00090 0.00090 D(13,19,11,17) -0.00110 0.00000 0.00218 0.00108 D(13,19,11,33) 179.99859 0.00000 0.00259 180.00118 D(14,4,2,24) 180.00099 -0.00000 -0.00257 179.99842 D(14,8,16,18) -0.00000 0.00000 0.00138 0.00138 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00095 0.00095 D(15,17,10,16) 0.00000 -0.00000 -0.00108 -0.00108 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00114 -0.00114 D(16,18,9,31) 180.00000 0.00000 0.00095 180.00095 D(16,18,12,20) -0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00090 0.00090 D(17,11,19,21) 180.00129 -0.00000 -0.00306 179.99823 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00112 -0.00112 D(17,15,9,31) 180.00000 -0.00000 -0.00113 179.99887 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00107 179.99893 D(19,13,7,29) 179.99901 0.00000 0.00207 180.00108 D(19,21,5,27) 179.99732 0.00000 0.00735 180.00467 D(20,14,4,26) 180.00000 -0.00000 -0.00104 179.99896 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 179.99802 0.00000 0.00539 180.00341 D(21,5,1,23) 179.99839 0.00000 0.00452 180.00291 D(21,19,11,33) 0.00098 -0.00000 -0.00265 -0.00167 D(22,6,2,24) 179.99899 0.00000 0.00266 180.00164 D(22,20,12,34) 0.00083 -0.00000 -0.00187 -0.00103 D(23,1,3,25) 0.00000 -0.00000 -0.00096 -0.00096 D(23,1,5,27) 0.00182 -0.00000 -0.00493 -0.00311 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00179 -0.00179 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809191843 -0.4092176668 -0.3939397738 C 6.0809191564 0.4092138296 0.3939469477 C -4.9589530481 -1.1376818623 -0.6378377575 C 4.9589525851 1.1376708978 0.6378644956 C -5.9465605546 0.9183664045 0.1340141041 C 5.9465586727 -0.9183823910 -0.1339759530 C -2.4839111842 -1.2395402133 -0.5832122145 C 2.4839105324 1.2395310359 0.5832368179 C -0.0227602478 -1.3091430233 -0.5163961921 C 0.0227603471 1.3091455552 0.5163920698 C -2.4369961326 1.3828263075 0.4512289655 C 2.4369962705 -1.3828199130 -0.4512440496 C -3.6748245750 -0.5670308825 -0.3639787934 C 3.6748242872 0.5670253386 0.3639929374 C -1.2343960730 -0.6419184841 -0.3000497859 C 1.2343963715 0.6419216425 0.3000433248 C -1.2120269537 0.7123653390 0.2341184697 C 1.2120269298 -0.7123635853 -0.2341212842 C -3.6519561372 0.7831024885 0.1685384314 C 3.6519565390 -0.7830953082 -0.1685567843 N -4.8113661655 1.4951949965 0.4045938063 N 4.8113649283 -1.4952017286 -0.4045777584 H -7.0698811535 -0.8068364406 -0.5884033350 H 7.0698831527 0.8068509170 0.5883628722 H -5.0150966126 -2.1453658421 -1.0368014009 H 5.0150969146 2.1453582017 1.0368200208 H -6.8452668392 1.5005805742 0.3288138784 H 6.8452685547 -1.5005572543 -0.3288765976 H -2.5046308817 -2.2493395956 -0.9816529850 H 2.5046305685 2.2493319060 0.9816746466 H -0.0393174640 -2.3185948900 -0.9145283678 H 0.0393170860 2.3185921179 0.9145386415 H -2.4472335827 2.3912654468 0.8479505997 H 2.4472338933 -2.3912539183 -0.8479779964 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939390978 -0.408951560021 -0.393851626553 C 6.080939721599 0.408957319865 0.393839035559 C -4.958979062680 -1.137607826309 -0.637837522266 C 4.958979193783 1.137613692127 0.637823582092 C -5.946694007835 0.918394373059 0.133966056195 C 5.946695622008 -0.918380663444 -0.133998900652 C -2.483844986111 -1.239612888982 -0.583236371459 C 2.483844991172 1.239615490856 0.583228780790 C -0.022681253837 -1.309087268118 -0.516365024664 C 0.022680663898 1.309081566639 0.516377572388 C -2.436999569387 1.382626094268 0.451172399203 C 2.436999538772 -1.382630924669 -0.451161177722 C -3.674783261968 -0.567380503768 -0.364110234152 C 3.674783179143 0.567381511573 0.364107667167 C -1.234391661397 -0.642207651166 -0.300142394172 C 1.234391095824 0.642202452995 0.300154161392 C -1.212112670403 0.712469475752 0.234160162005 C 1.212112456518 -0.712473314933 -0.234151908127 C -3.652119591911 0.783155987458 0.168601328166 C 3.652119161017 -0.783163096991 -0.168583116880 N -4.811221474193 1.495111884042 0.404562091539 N 4.811222593368 -1.495105535561 -0.404577453644 H -7.069722671919 -0.806927384174 -0.588415589775 H 7.069721972079 0.806924364935 0.588426147443 H -5.015647410904 -2.145313771332 -1.036835524066 H 5.015647070350 2.145318134165 1.036825245753 H -6.845275477120 1.500751181435 0.328920302613 H 6.845275485161 -1.500755814083 -0.328905799685 H -2.504771636919 -2.249482804730 -0.981708649295 H 2.504771264537 2.249483475148 0.981705550274 H -0.039154619273 -2.318589461240 -0.914533830236 H 0.039154329082 2.318587084812 0.914537429564 H -2.447480731917 2.391155029045 0.847906950844 H 2.447481140440 -2.391158648652 -0.847899339643 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:43:04 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405160 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183399 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924723 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475568 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343402 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458025 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961638 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238193 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546360 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612531 -4.90662e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341794 -1.07293e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705422 -3.63627e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952611 -2.47189e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958830 -6.21867e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960887 -2.05773e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960887 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267881023 Two-Electron Energy = 1901.0678369337281310 DFT Exchange-Correlation Energy = -102.8686922831109882 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196089875 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:43:56 2023 Module time: user time = 200.10 seconds = 3.33 minutes system time = 3.32 seconds = 0.06 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 6091.01 seconds = 101.52 minutes system time = 124.62 seconds = 2.08 minutes total time = 1627 seconds = 27.12 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:43:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931778310 0.029149171570 0.010945018406 2 0.013931994228 -0.029149013926 -0.010945488196 3 0.038897042721 -0.008764293953 -0.001961942783 4 -0.038896978399 0.008764168051 0.001962269622 5 -0.059546912855 -0.014778194716 -0.008099512762 6 0.059547402250 0.014778168537 0.008099359063 7 0.010417183276 -0.006575712547 -0.002190702787 8 -0.010417178890 0.006575683913 0.002190532893 9 -0.000047416197 -0.006447630854 -0.002540867745 10 0.000047059157 0.006447650785 0.002540828655 11 0.010869151323 0.001240366405 0.000904283980 12 -0.010868601648 -0.001240276927 -0.000904523001 13 -0.023390876443 0.030943620213 0.011289633988 14 0.023390798758 -0.030943779559 -0.011289888616 15 -0.004067054345 0.032753308822 0.012742173268 16 0.004066971156 -0.032753623443 -0.012742273078 17 -0.003172703965 -0.030825676518 -0.012260218800 18 0.003172696065 0.030825492832 0.012260264768 19 0.007458428552 -0.018424632801 -0.006969371331 20 -0.007458628488 0.018424060606 0.006969738442 21 0.047727681657 -0.011637222202 -0.002755319582 22 -0.047728175710 0.011637321634 0.002755230891 23 0.001182912316 0.000993789994 0.000436700977 24 -0.001182943158 -0.000993861771 -0.000436588848 25 -0.002021271608 0.000623933058 0.000168299352 26 0.002021309058 -0.000623705652 -0.000168236525 27 -0.002352344882 -0.006380270204 -0.002602423358 28 0.002352225914 0.006380331864 0.002602638390 29 -0.000504752577 -0.000201014280 -0.000098477877 30 0.000504759051 0.000201419494 0.000098632303 31 -0.000247975090 -0.000755222033 -0.000306872281 32 0.000247975592 0.000755407894 0.000306968747 33 0.001996949030 0.001066114545 0.000496291188 34 -0.001996947441 -0.001065878795 -0.000496157407 *** tstop() called on red465.cluster.local at Wed Feb 15 19:44:15 2023 Module time: user time = 66.01 seconds = 1.10 minutes system time = 1.61 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 6157.03 seconds = 102.62 minutes system time = 126.23 seconds = 2.10 minutes total time = 1646 seconds = 27.43 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04937 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97755 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97759 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51467 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62210 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719358826 -0.4024800160 -0.3909501929 C 6.0719356364 0.4024789773 0.3909521561 C -4.9416716056 -1.1359136692 -0.6364970827 C 4.9416713988 1.1359127339 0.6364988224 C -5.9451897096 0.9113970883 0.1312920504 C 5.9451896764 -0.9113974441 -0.1312916385 C -2.4779874096 -1.2440163107 -0.5847467521 C 2.4779876359 1.2440159796 0.5847477338 C -0.0217377397 -1.3133295460 -0.5180068982 C 0.0217380970 1.3133303582 0.5180062461 C -2.4325604236 1.3892815408 0.4539539887 C 2.4325602543 -1.3892807846 -0.4539551768 C -3.6761520844 -0.5606749790 -0.3615258355 C 3.6761520362 0.5606746680 0.3615263972 C -1.2354485444 -0.6393056243 -0.2990496956 C 1.2354487871 0.6393064388 0.2990494512 C -1.2145714673 0.7096626596 0.2329577044 C 1.2145715554 -0.7096615578 -0.2329583917 C -3.6544844644 0.7854208097 0.1693792180 C 3.6544844946 -0.7854201406 -0.1693809217 N -4.7977197452 1.4923052876 0.4039752245 N 4.7977196724 -1.4923049838 -0.4039768485 H -7.0509543994 -0.8224170108 -0.5937977697 H 7.0509541328 0.8224159391 0.5937998117 H -5.0153069203 -2.1413934920 -1.0352616524 H 5.0153067718 2.1413917602 1.0352649832 H -6.8299315052 1.5053410061 0.3313065616 H 6.8299315060 -1.5053399117 -0.3313100122 H -2.5022745800 -2.2524578342 -0.9827889124 H 2.5022751336 2.2524568177 0.9827904852 H -0.0384335892 -2.3213739543 -0.9156024427 H 0.0384339244 2.3213743264 0.9156017196 H -2.4358490068 2.3967028726 0.8505387054 H 2.4358483644 -2.3967020048 -0.8505410358 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935882550 -0.402480015976 -0.390950192857 C 6.071935636401 0.402478977326 0.390952156105 C -4.941671605581 -1.135913669241 -0.636497082673 C 4.941671398828 1.135912733858 0.636498822391 C -5.945189709627 0.911397088299 0.131292050411 C 5.945189676418 -0.911397444085 -0.131291638546 C -2.477987409631 -1.244016310678 -0.584746752066 C 2.477987635929 1.244015979614 0.584747733778 C -0.021737739660 -1.313329546050 -0.518006898198 C 0.021738096970 1.313330358232 0.518006246091 C -2.432560423554 1.389281540803 0.453953988706 C 2.432560254335 -1.389280784576 -0.453955176800 C -3.676152084418 -0.560674979015 -0.361525835501 C 3.676152036199 0.560674667969 0.361526397150 C -1.235448544397 -0.639305624318 -0.299049695614 C 1.235448787141 0.639306438754 0.299049451173 C -1.214571467334 0.709662659550 0.232957704384 C 1.214571555397 -0.709661557762 -0.232958391663 C -3.654484464409 0.785420809707 0.169379217984 C 3.654484494558 -0.785420140608 -0.169380921677 N -4.797719745163 1.492305287617 0.403975224492 N 4.797719672372 -1.492304983753 -0.403976848543 H -7.050954399395 -0.822417010788 -0.593797769682 H 7.050954132769 0.822415939067 0.593799811722 H -5.015306920344 -2.141393491989 -1.035261652436 H 5.015306771809 2.141391760207 1.035264983205 H -6.829931505239 1.505341006059 0.331306561620 H 6.829931505957 -1.505339911674 -0.331310012205 H -2.502274580016 -2.252457834218 -0.982788912446 H 2.502275133587 2.252456817727 0.982790485222 H -0.038433589233 -2.321373954321 -0.915602442682 H 0.038433924365 2.321374326382 0.915601719612 H -2.435849006841 2.396702872633 0.850538705360 H 2.435848364356 -2.396702004753 -0.850541035817 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:44:16 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935882550 -0.402480015976 -0.390950192857 12.000000000000 C 6.071935636401 0.402478977326 0.390952156105 12.000000000000 C -4.941671605581 -1.135913669241 -0.636497082673 12.000000000000 C 4.941671398828 1.135912733858 0.636498822391 12.000000000000 C -5.945189709627 0.911397088299 0.131292050411 12.000000000000 C 5.945189676418 -0.911397444085 -0.131291638546 12.000000000000 C -2.477987409631 -1.244016310678 -0.584746752066 12.000000000000 C 2.477987635929 1.244015979614 0.584747733778 12.000000000000 C -0.021737739660 -1.313329546050 -0.518006898198 12.000000000000 C 0.021738096970 1.313330358232 0.518006246091 12.000000000000 C -2.432560423554 1.389281540803 0.453953988706 12.000000000000 C 2.432560254335 -1.389280784576 -0.453955176800 12.000000000000 C -3.676152084418 -0.560674979015 -0.361525835501 12.000000000000 C 3.676152036199 0.560674667969 0.361526397150 12.000000000000 C -1.235448544397 -0.639305624318 -0.299049695614 12.000000000000 C 1.235448787141 0.639306438754 0.299049451173 12.000000000000 C -1.214571467334 0.709662659550 0.232957704384 12.000000000000 C 1.214571555397 -0.709661557762 -0.232958391663 12.000000000000 C -3.654484464409 0.785420809707 0.169379217984 12.000000000000 C 3.654484494558 -0.785420140608 -0.169380921677 12.000000000000 N -4.797719745163 1.492305287617 0.403975224492 14.003074004430 N 4.797719672372 -1.492304983753 -0.403976848543 14.003074004430 H -7.050954399395 -0.822417010788 -0.593797769682 1.007825032230 H 7.050954132769 0.822415939067 0.593799811722 1.007825032230 H -5.015306920344 -2.141393491989 -1.035261652436 1.007825032230 H 5.015306771809 2.141391760207 1.035264983205 1.007825032230 H -6.829931505239 1.505341006059 0.331306561620 1.007825032230 H 6.829931505957 -1.505339911674 -0.331310012205 1.007825032230 H -2.502274580016 -2.252457834218 -0.982788912446 1.007825032230 H 2.502275133587 2.252456817727 0.982790485222 1.007825032230 H -0.038433589233 -2.321373954321 -0.915602442682 1.007825032230 H 0.038433924365 2.321374326382 0.915601719612 1.007825032230 H -2.435849006841 2.396702872633 0.850538705360 1.007825032230 H 2.435848364356 -2.396702004753 -0.850541035817 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26951 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666253342315031 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699012 Total Blocks = 5119 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778051454E-05. Reciprocal condition number of the overlap matrix is 8.2336422401E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829274094334 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134368912 -1.73386e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276285152 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025026644 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928611840010 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931591877492 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931745836312 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931792997057 -4.71607e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931797851075 -4.85402e-08 1.92910e-07 DIIS @DF-RKS iter 9: -879.06931798310370 -4.59295e-09 7.74459e-08 DIIS @DF-RKS iter 10: -879.06931798377423 -6.70525e-10 1.81126e-08 DIIS @DF-RKS iter 11: -879.06931798380549 -3.12639e-11 8.34312e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798380549 => Energetics <= Nuclear Repulsion Energy = 1506.6662533423150307 One-Electron Energy = -4179.4616837160774594 Two-Electron Energy = 1896.5642934421416612 DFT Exchange-Correlation Energy = -102.8381810521846660 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179838053766 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000013 0.0000015 0.0000002 Dipole Y : 0.0000039 0.0000146 0.0000185 Dipole Z : 0.0000150 -0.0000072 0.0000078 Magnitude : 0.0000201 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:44:59 2023 Module time: user time = 164.84 seconds = 2.75 minutes system time = 2.63 seconds = 0.04 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 6327.28 seconds = 105.45 minutes system time = 128.97 seconds = 2.15 minutes total time = 1690 seconds = 28.17 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:44:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935882550 -0.402480015976 -0.390950192857 12.000000000000 C 6.071935636401 0.402478977326 0.390952156105 12.000000000000 C -4.941671605581 -1.135913669241 -0.636497082673 12.000000000000 C 4.941671398828 1.135912733858 0.636498822391 12.000000000000 C -5.945189709627 0.911397088299 0.131292050411 12.000000000000 C 5.945189676418 -0.911397444085 -0.131291638546 12.000000000000 C -2.477987409631 -1.244016310678 -0.584746752066 12.000000000000 C 2.477987635929 1.244015979614 0.584747733778 12.000000000000 C -0.021737739660 -1.313329546050 -0.518006898198 12.000000000000 C 0.021738096970 1.313330358232 0.518006246091 12.000000000000 C -2.432560423554 1.389281540803 0.453953988706 12.000000000000 C 2.432560254335 -1.389280784576 -0.453955176800 12.000000000000 C -3.676152084418 -0.560674979015 -0.361525835501 12.000000000000 C 3.676152036199 0.560674667969 0.361526397150 12.000000000000 C -1.235448544397 -0.639305624318 -0.299049695614 12.000000000000 C 1.235448787141 0.639306438754 0.299049451173 12.000000000000 C -1.214571467334 0.709662659550 0.232957704384 12.000000000000 C 1.214571555397 -0.709661557762 -0.232958391663 12.000000000000 C -3.654484464409 0.785420809707 0.169379217984 12.000000000000 C 3.654484494558 -0.785420140608 -0.169380921677 12.000000000000 N -4.797719745163 1.492305287617 0.403975224492 14.003074004430 N 4.797719672372 -1.492304983753 -0.403976848543 14.003074004430 H -7.050954399395 -0.822417010788 -0.593797769682 1.007825032230 H 7.050954132769 0.822415939067 0.593799811722 1.007825032230 H -5.015306920344 -2.141393491989 -1.035261652436 1.007825032230 H 5.015306771809 2.141391760207 1.035264983205 1.007825032230 H -6.829931505239 1.505341006059 0.331306561620 1.007825032230 H 6.829931505957 -1.505339911674 -0.331310012205 1.007825032230 H -2.502274580016 -2.252457834218 -0.982788912446 1.007825032230 H 2.502275133587 2.252456817727 0.982790485222 1.007825032230 H -0.038433589233 -2.321373954321 -0.915602442682 1.007825032230 H 0.038433924365 2.321374326382 0.915601719612 1.007825032230 H -2.435849006841 2.396702872633 0.850538705360 1.007825032230 H 2.435848364356 -2.396702004753 -0.850541035817 1.007825032230 Nuclear repulsion = 1506.666253342315031 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699012 Total Blocks = 5119 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154564567 0.011046072681 0.004267307333 2 0.002154551488 -0.011046151903 -0.004267293697 3 0.013043502354 -0.003799154969 -0.000996785420 4 -0.013043568082 0.003799203638 0.000996665219 5 -0.010166088092 -0.009697808368 -0.004207705869 6 0.010166120574 0.009697637830 0.004208074901 7 0.006407430183 -0.007516928573 -0.002714732044 8 -0.006407332838 0.007516900124 0.002714819903 9 0.000206057755 -0.006620162433 -0.002599050730 10 -0.000205912450 0.006620202419 0.002599041254 11 0.002647935954 0.005670770291 0.002334631657 12 -0.002648027194 -0.005670824376 -0.002334469801 13 -0.013478297138 0.007840233166 0.002571481326 14 0.013478335002 -0.007840276231 -0.002571403541 15 -0.003246475286 0.008134874746 0.003079109035 16 0.003246557951 -0.008135020197 -0.003079214081 17 -0.003099326975 -0.008133844069 -0.003321648533 18 0.003099194621 0.008133729953 0.003321612059 19 -0.010723977476 -0.001691845649 -0.001077145869 20 0.010724016271 0.001691786587 0.001076718787 21 0.015615035267 -0.000148399472 0.000539366076 22 -0.015615154336 0.000148483381 -0.000539292616 23 0.000405538375 -0.001873997344 -0.000722474622 24 -0.000405527842 0.001874027844 0.000722433653 25 -0.001732553565 0.000504721657 0.000132467290 26 0.001732561621 -0.000504681248 -0.000132406195 27 0.002720003364 -0.000120958799 0.000056348249 28 -0.002720019713 0.000121052315 -0.000056537674 29 -0.000110222111 0.000374113835 0.000143085089 30 0.000110216702 -0.000374032732 -0.000143079002 31 0.000008576753 0.000540595074 0.000213210187 32 -0.000008578970 -0.000540463052 -0.000213156703 33 0.000483770530 -0.000301045747 -0.000100048004 34 -0.000483778026 0.000301189589 0.000100072244 *** tstop() called on red465.cluster.local at Wed Feb 15 19:45:18 2023 Module time: user time = 66.45 seconds = 1.11 minutes system time = 1.58 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 6393.74 seconds = 106.56 minutes system time = 130.55 seconds = 2.18 minutes total time = 1709 seconds = 28.48 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429587 -0.76057700 -0.73878879 6.000000 12.000000 11.47429540 0.76057504 0.73879250 6.000000 12.000000 -9.33840594 -2.14656574 -1.20280517 6.000000 12.000000 9.33840555 2.14656397 1.20280845 6.000000 12.000000 -11.23478032 1.72229089 0.24810602 6.000000 12.000000 11.23478025 -1.72229156 -0.24810524 6.000000 12.000000 -4.68271755 -2.35085012 -1.10501121 6.000000 12.000000 4.68271797 2.35084950 1.10501307 6.000000 12.000000 -0.04107837 -2.48183315 -0.97889117 6.000000 12.000000 0.04107905 2.48183469 0.97888994 6.000000 12.000000 -4.59687298 2.62536162 0.85784871 6.000000 12.000000 4.59687266 -2.62536019 -0.85785096 6.000000 12.000000 -6.94692064 -1.05952216 -0.68318482 6.000000 12.000000 6.94692054 1.05952157 0.68318588 6.000000 12.000000 -2.33465939 -1.20811254 -0.56512202 6.000000 12.000000 2.33465985 1.20811408 0.56512156 6.000000 12.000000 -2.29520743 1.34106807 0.44022626 6.000000 12.000000 2.29520760 -1.34106599 -0.44022756 6.000000 12.000000 -6.90597477 1.48423022 0.32008033 6.000000 12.000000 6.90597482 -1.48422896 -0.32008355 7.000000 14.003074 -9.06637635 2.82004829 0.76340254 7.000000 14.003074 9.06637621 -2.82004771 -0.76340560 1.000000 1.007825 -13.32437274 -1.55414291 -1.12211516 1.000000 1.007825 13.32437223 1.55414089 1.12211902 1.000000 1.007825 -9.47755651 -4.04664723 -1.95636099 1.000000 1.007825 9.47755623 4.04664395 1.95636729 1.000000 1.007825 -12.90670000 2.84468223 0.62607867 1.000000 1.007825 12.90670000 -2.84468016 -0.62608519 1.000000 1.007825 -4.72861365 -4.25652842 -1.85720188 1.000000 1.007825 4.72861469 4.25652649 1.85720486 1.000000 1.007825 -0.07262896 -4.38676101 -1.73023786 1.000000 1.007825 0.07262959 4.38676171 1.73023649 1.000000 1.007825 -4.60308751 4.52911203 1.60728521 1.000000 1.007825 4.60308629 -4.52911039 -1.60728962 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392383 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001938 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205037 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430496 B(3,13,19) = 2.051209 117.525596 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430488 B(4,14,20) = 2.051209 117.525593 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557251 B(7,15,17) = 2.077804 119.049374 B(8,14,20) = 2.095162 120.043919 B(8,16,10) = 2.121575 121.557277 B(8,16,18) = 2.077803 119.049358 B(9,15,17) = 2.083807 119.393374 B(9,18,12) = 2.118116 121.359120 B(9,18,16) = 2.079144 119.126198 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359158 B(10,17,15) = 2.079144 119.126176 B(11,17,15) = 2.085924 119.514666 B(11,19,13) = 2.084626 119.440288 B(11,19,21) = 2.066304 118.390488 B(12,18,16) = 2.085925 119.514682 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390488 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169224 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169237 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480435 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078114 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078105 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03389 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00597 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83931 123.26981 B(3,13,19) 117.52560 -0.00020 -0.62781 116.89778 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83932 123.26981 B(4,14,20) 117.52559 -0.00020 -0.62782 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88484 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88482 B(7,13,19) 120.04391 -0.00003 -0.21150 119.83241 B(7,15,9) 121.55725 0.00017 0.63631 122.19356 B(7,15,17) 119.04937 -0.00010 -0.35589 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63630 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35589 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28042 119.11296 B(9,18,12) 121.35912 0.00019 0.68687 122.04599 B(9,18,16) 119.12620 -0.00004 -0.20492 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68685 122.04601 B(10,17,15) 119.12618 -0.00004 -0.20491 118.92127 B(11,17,15) 119.51467 -0.00015 -0.48194 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22861 119.21168 B(11,19,21) 118.39049 0.00013 0.30508 118.69556 B(12,18,16) 119.51468 -0.00015 -0.48195 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30507 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07647 122.09276 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53190 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09277 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48532 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48533 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07811 0.00014 0.61971 121.69782 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24617 118.93793 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35835 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931798 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821491460 -0.4064239470 -0.3928953424 C 6.0821490050 0.4064267612 0.3928910828 C -4.9584722494 -1.1368073583 -0.6374925170 C 4.9584715230 1.1368072442 0.6374938423 C -5.9486238535 0.9157162791 0.1328530135 C 5.9486248168 -0.9157108051 -0.1328640541 C -2.4829330872 -1.2413232060 -0.5838821754 C 2.4829331203 1.2413269562 0.5838711134 C -0.0215061722 -1.3099103213 -0.5166476074 C 0.0215060167 1.3099065503 0.5166551399 C -2.4381203609 1.3823562133 0.4510143609 C 2.4381207658 -1.3823569610 -0.4510135912 C -3.6768696996 -0.5682667876 -0.3645427972 C 3.6768695035 0.5682680810 0.3645394099 C -1.2349936878 -0.6433226446 -0.3006127417 C 1.2349934916 0.6433209426 0.3006162294 C -1.2139488401 0.7120244763 0.2339114799 C 1.2139488980 -0.7120262510 -0.2339077500 C -3.6573465530 0.7834304588 0.1684948409 C 3.6573467731 -0.7834322354 -0.1684900566 N -4.8125211030 1.4933129618 0.4038060142 N 4.8125222011 -1.4933098662 -0.4038131316 H -7.0681364226 -0.8107423638 -0.5898579299 H 7.0681356070 0.8107412365 0.5898649361 H -5.0234440617 -2.1435861816 -1.0364402162 H 5.0234427065 2.1435843092 1.0364453457 H -6.8416024236 1.5052465210 0.3308215656 H 6.8416033984 -1.5052432619 -0.3308259857 H -2.5067343751 -2.2503949020 -0.9821478918 H 2.5067340362 2.2503949250 0.9821447183 H -0.0374868675 -2.3188295615 -0.9145613396 H 0.0374867026 2.3188256265 0.9145673957 H -2.4488515798 2.3902405203 0.8474942096 H 2.4488519176 -2.3902434093 -0.8474895707 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082149146041 -0.406423946985 -0.392895342390 C 6.082149004998 0.406426761214 0.392891082808 C -4.958472249425 -1.136807358346 -0.637492517032 C 4.958471522967 1.136807244235 0.637493842339 C -5.948623853519 0.915716279085 0.132853013480 C 5.948624816754 -0.915710805070 -0.132864054061 C -2.482933087159 -1.241323205958 -0.583882175361 C 2.482933120296 1.241326956187 0.583871113376 C -0.021506172226 -1.309910321263 -0.516647607427 C 0.021506016664 1.309906550314 0.516655139924 C -2.438120360935 1.382356213341 0.451014360938 C 2.438120765824 -1.382356960958 -0.451013591165 C -3.676869699618 -0.568266787578 -0.364542797172 C 3.676869503528 0.568268081048 0.364539409903 C -1.234993687823 -0.643322644573 -0.300612741678 C 1.234993491572 0.643320942560 0.300616229386 C -1.213948840131 0.712024476296 0.233911479920 C 1.213948898015 -0.712026250999 -0.233907750007 C -3.657346553014 0.783430458775 0.168494840948 C 3.657346773114 -0.783432235411 -0.168490056579 N -4.812521103012 1.493312961777 0.403806014174 N 4.812522201146 -1.493309866231 -0.403813131581 H -7.068136422627 -0.810742363752 -0.589857929887 H 7.068135607043 0.810741236540 0.589864936094 H -5.023444061695 -2.143586181616 -1.036440216166 H 5.023442706481 2.143584309247 1.036445345719 H -6.841602423565 1.505246521016 0.330821565571 H 6.841603398364 -1.505243261872 -0.330825985671 H -2.506734375098 -2.250394901997 -0.982147891764 H 2.506734036228 2.250394924959 0.982144718311 H -0.037486867515 -2.318829561483 -0.914561339590 H 0.037486702599 2.318825626501 0.914567395740 H -2.448851579816 2.390240520311 0.847494209556 H 2.448851917624 -2.390243409313 -0.847489570657 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:45:19 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149146041 -0.406423946985 -0.392895342390 12.000000000000 C 6.082149004998 0.406426761214 0.392891082808 12.000000000000 C -4.958472249425 -1.136807358346 -0.637492517032 12.000000000000 C 4.958471522967 1.136807244235 0.637493842339 12.000000000000 C -5.948623853519 0.915716279085 0.132853013480 12.000000000000 C 5.948624816754 -0.915710805070 -0.132864054061 12.000000000000 C -2.482933087159 -1.241323205958 -0.583882175361 12.000000000000 C 2.482933120296 1.241326956187 0.583871113376 12.000000000000 C -0.021506172226 -1.309910321263 -0.516647607427 12.000000000000 C 0.021506016664 1.309906550314 0.516655139924 12.000000000000 C -2.438120360935 1.382356213341 0.451014360938 12.000000000000 C 2.438120765824 -1.382356960958 -0.451013591165 12.000000000000 C -3.676869699618 -0.568266787578 -0.364542797172 12.000000000000 C 3.676869503528 0.568268081048 0.364539409903 12.000000000000 C -1.234993687823 -0.643322644573 -0.300612741678 12.000000000000 C 1.234993491572 0.643320942560 0.300616229386 12.000000000000 C -1.213948840131 0.712024476296 0.233911479920 12.000000000000 C 1.213948898015 -0.712026250999 -0.233907750007 12.000000000000 C -3.657346553014 0.783430458775 0.168494840948 12.000000000000 C 3.657346773114 -0.783432235411 -0.168490056579 12.000000000000 N -4.812521103012 1.493312961777 0.403806014174 14.003074004430 N 4.812522201146 -1.493309866231 -0.403813131581 14.003074004430 H -7.068136422627 -0.810742363752 -0.589857929887 1.007825032230 H 7.068135607043 0.810741236540 0.589864936094 1.007825032230 H -5.023444061695 -2.143586181616 -1.036440216166 1.007825032230 H 5.023442706481 2.143584309247 1.036445345719 1.007825032230 H -6.841602423565 1.505246521016 0.330821565571 1.007825032230 H 6.841603398364 -1.505243261872 -0.330825985671 1.007825032230 H -2.506734375098 -2.250394901997 -0.982147891764 1.007825032230 H 2.506734036228 2.250394924959 0.982144718311 1.007825032230 H -0.037486867515 -2.318829561483 -0.914561339590 1.007825032230 H 0.037486702599 2.318825626501 0.914567395740 1.007825032230 H -2.448851579816 2.390240520311 0.847494209556 1.007825032230 H 2.448851917624 -2.390243409313 -0.847489570657 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88767 B = 118.55788 C = 108.87376 [MHz] Nuclear repulsion = 1505.230750774055196 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.480 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523444087E-05. Reciprocal condition number of the overlap matrix is 8.0510474228E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954952587557 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065201088 -1.31113e-03 3.42489e-05 DIIS @DF-RKS iter 2: -879.07072510834428 1.35544e-04 5.10299e-05 DIIS @DF-RKS iter 3: -879.07098929311121 -2.64185e-04 8.26110e-06 DIIS @DF-RKS iter 4: -879.07099615068603 -6.85757e-06 2.69654e-06 DIIS @DF-RKS iter 5: -879.07099692468580 -7.74000e-07 7.73839e-07 DIIS @DF-RKS iter 6: -879.07099699518540 -7.04996e-08 4.62591e-07 DIIS @DF-RKS iter 7: -879.07099701803554 -2.28501e-08 1.78771e-07 DIIS @DF-RKS iter 8: -879.07099702168080 -3.64525e-09 4.82592e-08 DIIS @DF-RKS iter 9: -879.07099702191817 -2.37378e-10 2.26162e-08 DIIS @DF-RKS iter 10: -879.07099702197172 -5.35465e-11 1.03950e-08 DIIS @DF-RKS iter 11: -879.07099702198286 -1.11413e-11 4.69929e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874365 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100850 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372285 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804275 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884088 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589247 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891160 384A 2.899891 385A 2.904644 386A 2.936051 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346006 407A 3.356049 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445959 413A 3.454982 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219332 446A 5.222886 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095815 462A 24.109519 463A 24.125203 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702198286 => Energetics <= Nuclear Repulsion Energy = 1505.2307507740551955 One-Electron Energy = -4176.5675222012787344 Two-Electron Energy = 1895.0982231381140082 DFT Exchange-Correlation Energy = -102.8324487328734875 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970219829756 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000157 0.0000149 -0.0000007 Dipole Y : -0.0000672 0.0000677 0.0000005 Dipole Z : 0.0001680 -0.0001574 0.0000106 Magnitude : 0.0000107 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:46:02 2023 Module time: user time = 165.58 seconds = 2.76 minutes system time = 2.73 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 6565.36 seconds = 109.42 minutes system time = 133.39 seconds = 2.22 minutes total time = 1753 seconds = 29.22 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:46:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149146041 -0.406423946985 -0.392895342390 12.000000000000 C 6.082149004998 0.406426761214 0.392891082808 12.000000000000 C -4.958472249425 -1.136807358346 -0.637492517032 12.000000000000 C 4.958471522967 1.136807244235 0.637493842339 12.000000000000 C -5.948623853519 0.915716279085 0.132853013480 12.000000000000 C 5.948624816754 -0.915710805070 -0.132864054061 12.000000000000 C -2.482933087159 -1.241323205958 -0.583882175361 12.000000000000 C 2.482933120296 1.241326956187 0.583871113376 12.000000000000 C -0.021506172226 -1.309910321263 -0.516647607427 12.000000000000 C 0.021506016664 1.309906550314 0.516655139924 12.000000000000 C -2.438120360935 1.382356213341 0.451014360938 12.000000000000 C 2.438120765824 -1.382356960958 -0.451013591165 12.000000000000 C -3.676869699618 -0.568266787578 -0.364542797172 12.000000000000 C 3.676869503528 0.568268081048 0.364539409903 12.000000000000 C -1.234993687823 -0.643322644573 -0.300612741678 12.000000000000 C 1.234993491572 0.643320942560 0.300616229386 12.000000000000 C -1.213948840131 0.712024476296 0.233911479920 12.000000000000 C 1.213948898015 -0.712026250999 -0.233907750007 12.000000000000 C -3.657346553014 0.783430458775 0.168494840948 12.000000000000 C 3.657346773114 -0.783432235411 -0.168490056579 12.000000000000 N -4.812521103012 1.493312961777 0.403806014174 14.003074004430 N 4.812522201146 -1.493309866231 -0.403813131581 14.003074004430 H -7.068136422627 -0.810742363752 -0.589857929887 1.007825032230 H 7.068135607043 0.810741236540 0.589864936094 1.007825032230 H -5.023444061695 -2.143586181616 -1.036440216166 1.007825032230 H 5.023442706481 2.143584309247 1.036445345719 1.007825032230 H -6.841602423565 1.505246521016 0.330821565571 1.007825032230 H 6.841603398364 -1.505243261872 -0.330825985671 1.007825032230 H -2.506734375098 -2.250394901997 -0.982147891764 1.007825032230 H 2.506734036228 2.250394924959 0.982144718311 1.007825032230 H -0.037486867515 -2.318829561483 -0.914561339590 1.007825032230 H 0.037486702599 2.318825626501 0.914567395740 1.007825032230 H -2.448851579816 2.390240520311 0.847494209556 1.007825032230 H 2.448851917624 -2.390243409313 -0.847489570657 1.007825032230 Nuclear repulsion = 1505.230750774055196 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000701025955 0.003730493214 0.001442765728 2 0.000701055253 -0.003730163268 -0.001443515962 3 0.002786582536 -0.000310326507 -0.000015383974 4 -0.002786652562 0.000310050076 0.000016208770 5 0.000006397636 -0.003598098177 -0.001418573710 6 -0.000006266270 0.003598693346 0.001417380265 7 0.002214831558 -0.001160423715 -0.000373618720 8 -0.002214875322 0.001161383705 0.000371232354 9 0.000101114576 -0.001025195530 -0.000400006138 10 -0.000100995882 0.001025046414 0.000400590704 11 0.002026536103 0.000880013798 0.000423382338 12 -0.002026557085 -0.000879437715 -0.000424565580 13 -0.002312444120 -0.000395096673 -0.000244309862 14 0.002312380807 0.000395339610 0.000244064611 15 -0.001043968249 -0.000104371316 -0.000080280381 16 0.001043920862 0.000104226783 0.000081498725 17 -0.000804510006 0.000038372988 -0.000016669875 18 0.000804537458 -0.000037880431 0.000016292122 19 -0.004952258215 0.001322583817 0.000333488539 20 0.004952216380 -0.001323444771 -0.000330621896 21 0.001242530521 -0.000748915490 -0.000247447209 22 -0.001242458864 0.000749054124 0.000246510280 23 0.000120933033 -0.000586710776 -0.000226341595 24 -0.000120950857 0.000586535078 0.000226763787 25 -0.000642681851 0.000263894220 0.000079143479 26 0.000642678338 -0.000263986693 -0.000079262346 27 0.000708050200 0.000711924298 0.000308122007 28 -0.000708071894 -0.000712256009 -0.000307348994 29 -0.000275211808 0.000392148974 0.000144380999 30 0.000275186618 -0.000392680487 -0.000143879578 31 -0.000018942479 0.000331316996 0.000129706996 32 0.000018931420 -0.000331659090 -0.000129889690 33 -0.000122062268 -0.000404720601 -0.000164084422 34 0.000122050227 0.000404290778 0.000164265765 *** tstop() called on red465.cluster.local at Wed Feb 15 19:46:21 2023 Module time: user time = 66.80 seconds = 1.11 minutes system time = 1.57 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 6632.17 seconds = 110.54 minutes system time = 134.96 seconds = 2.25 minutes total time = 1772 seconds = 29.53 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359614 -0.76802995 -0.74246459 6.000000 12.000000 11.49359587 0.76803527 0.74245654 6.000000 12.000000 -9.37015455 -2.14825456 -1.20468626 6.000000 12.000000 9.37015318 2.14825435 1.20468877 6.000000 12.000000 -11.24126991 1.73045298 0.25105581 6.000000 12.000000 11.24127173 -1.73044263 -0.25107667 6.000000 12.000000 -4.69206352 -2.34576089 -1.10337740 6.000000 12.000000 4.69206359 2.34576798 1.10335650 6.000000 12.000000 -0.04064078 -2.47537176 -0.97632248 6.000000 12.000000 0.04064048 2.47536463 0.97633672 6.000000 12.000000 -4.60737974 2.61227465 0.85229362 6.000000 12.000000 4.60738051 -2.61227606 -0.85229217 6.000000 12.000000 -6.94827673 -1.07386859 -0.68888605 6.000000 12.000000 6.94827636 1.07387104 0.68887965 6.000000 12.000000 -2.33379984 -1.21570361 -0.56807575 6.000000 12.000000 2.33379947 1.21570039 0.56808234 6.000000 12.000000 -2.29403084 1.34553125 0.44202863 6.000000 12.000000 2.29403095 -1.34553461 -0.44202159 6.000000 12.000000 -6.91138333 1.48046901 0.31840910 6.000000 12.000000 6.91138375 -1.48047236 -0.31840006 7.000000 14.003074 -9.09434686 2.82195252 0.76308277 7.000000 14.003074 9.09434893 -2.82194667 -0.76309622 1.000000 1.007825 -13.35684206 -1.53208103 -1.11466994 1.000000 1.007825 13.35684051 1.53207890 1.11468318 1.000000 1.007825 -9.49293348 -4.05079081 -1.95858815 1.000000 1.007825 9.49293092 4.05078727 1.95859785 1.000000 1.007825 -12.92875484 2.84450368 0.62516216 1.000000 1.007825 12.92875668 -2.84449752 -0.62517051 1.000000 1.007825 -4.73704144 -4.25263004 -1.85599053 1.000000 1.007825 4.73704080 4.25263008 1.85598453 1.000000 1.007825 -0.07083991 -4.38195280 -1.72827046 1.000000 1.007825 0.07083960 4.38194537 1.72828190 1.000000 1.007825 -4.62765881 4.51689996 1.60153195 1.000000 1.007825 4.62765945 -4.51690542 -1.60152318 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622978 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746024 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085597 119.495931 B(1,3,25) = 2.110819 120.941020 B(1,5,21) = 2.174971 124.616683 B(1,5,27) = 2.084570 119.437082 B(2,4,14) = 2.085598 119.495942 B(2,4,26) = 2.110819 120.941012 B(2,6,22) = 2.174971 124.616685 B(2,6,28) = 2.084571 119.437092 B(3,1,5) = 2.077151 119.012001 B(3,1,23) = 2.115058 121.183886 B(3,13,7) = 2.151464 123.269808 B(3,13,19) = 2.040251 116.897783 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183890 B(4,14,8) = 2.151464 123.269806 B(4,14,20) = 2.040251 116.897776 B(5,1,23) = 2.090976 119.804113 B(5,21,19) = 2.057479 117.884845 B(6,2,24) = 2.090976 119.804107 B(6,22,20) = 2.057478 117.884824 B(7,13,19) = 2.091470 119.832409 B(7,15,9) = 2.132680 122.193560 B(7,15,17) = 2.071592 118.693483 B(8,14,20) = 2.091470 119.832418 B(8,16,10) = 2.132680 122.193575 B(8,16,18) = 2.071592 118.693470 B(9,15,17) = 2.078913 119.112957 B(9,18,12) = 2.130104 122.045994 B(9,18,16) = 2.075568 118.921274 B(10,16,18) = 2.078913 119.112956 B(10,17,11) = 2.130105 122.046009 B(10,17,15) = 2.075568 118.921269 B(11,17,15) = 2.077513 119.032722 B(11,19,13) = 2.080636 119.211680 B(11,19,21) = 2.071628 118.695564 B(12,18,16) = 2.077513 119.032732 B(12,20,14) = 2.080636 119.211671 B(12,20,22) = 2.071628 118.695560 B(13,3,25) = 2.086769 119.563049 B(13,7,15) = 2.121131 121.531882 B(13,7,29) = 2.082964 119.345043 B(13,19,21) = 2.130921 122.092757 B(14,4,26) = 2.086769 119.563046 B(14,8,16) = 2.121132 121.531905 B(14,8,30) = 2.082964 119.345026 B(14,20,22) = 2.130921 122.092770 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965759 B(15,9,31) = 2.078623 119.096313 B(16,8,30) = 2.079090 119.123070 B(16,10,17) = 2.128705 121.965786 B(16,10,32) = 2.078623 119.096303 B(17,10,32) = 2.075858 118.937911 B(17,11,19) = 2.124028 121.697824 B(17,11,33) = 2.101880 120.428842 B(18,9,31) = 2.075858 118.937929 B(18,12,20) = 2.124027 121.697805 B(18,12,34) = 2.101880 120.428847 B(19,11,33) = 2.057278 117.873333 B(20,12,34) = 2.057278 117.873348 B(21,5,27) = 2.023644 115.946235 B(22,6,28) = 2.023643 115.946223 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01547 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00049 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03317 119.52910 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02675 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00725 B(2,4,14) 119.49594 0.00002 0.03316 119.52910 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18389 0.00005 0.30952 121.49341 B(3,13,7) 123.26981 -0.00003 -0.00763 123.26218 B(3,13,19) 116.89778 0.00004 0.08352 116.98131 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26981 -0.00003 -0.00764 123.26217 B(4,14,20) 116.89778 0.00004 0.08353 116.98131 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51462 B(5,21,19) 117.88484 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51461 B(6,22,20) 117.88482 0.00001 0.04141 117.92624 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75652 B(7,15,9) 122.19356 -0.00000 0.02031 122.21387 B(7,15,17) 118.69348 -0.00000 -0.00997 118.68351 B(8,14,20) 119.83242 -0.00002 -0.07589 119.75652 B(8,16,10) 122.19357 -0.00000 0.02030 122.21387 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68351 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04599 0.00001 0.05870 122.10470 B(9,18,16) 118.92127 0.00001 0.01064 118.93191 B(10,16,18) 119.11296 0.00000 -0.01034 119.10262 B(10,17,11) 122.04601 0.00001 0.05868 122.10469 B(10,17,15) 118.92127 0.00001 0.01064 118.93191 B(11,17,15) 119.03272 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21168 0.00006 0.16792 119.37960 B(11,19,21) 118.69556 -0.00002 -0.05661 118.63896 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21167 0.00006 0.16793 119.37960 B(12,20,22) 118.69556 -0.00002 -0.05661 118.63895 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09276 -0.00004 -0.11131 121.98144 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53190 -0.00000 0.03203 121.56394 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09277 -0.00004 -0.11132 121.98145 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98006 B(15,9,18) 121.96576 -0.00001 -0.00029 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10832 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00032 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69782 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01345 120.41539 B(18,9,31) 118.93793 0.00000 -0.01172 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65304 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05823 117.93157 B(20,12,34) 117.87335 0.00002 0.05822 117.93157 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45659 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00102 -0.00102 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00091 -0.00091 D(2,6,22,20) -0.00000 0.00000 0.00100 0.00100 D(3,1,5,21) -0.00000 0.00000 0.00166 0.00166 D(3,1,5,27) 180.00000 -0.00000 -0.00123 179.99877 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00111 0.00111 D(3,13,19,11) 180.00000 -0.00000 -0.00095 179.99905 D(3,13,19,21) -0.00000 0.00000 0.00143 0.00143 D(4,2,6,22) 0.00000 -0.00000 -0.00100 -0.00100 D(4,2,6,28) 180.00000 -0.00000 -0.00089 179.99911 D(4,14,8,16) 180.00000 -0.00000 -0.00117 179.99883 D(4,14,8,30) -0.00000 0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00095 0.00095 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00084 179.99916 D(5,21,19,11) 180.00000 0.00000 0.00182 180.00182 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00092 0.00092 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00098 -0.00098 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00103 -0.00103 D(7,13,19,21) 180.00000 0.00000 0.00136 180.00136 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00097 -0.00097 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00130 180.00130 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00093 -0.00093 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00115 0.00115 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00111 -0.00111 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 -0.00123 179.99877 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00141 0.00141 D(13,19,11,17) -0.00000 0.00000 0.00147 0.00147 D(13,19,11,33) 180.00000 0.00000 0.00098 180.00098 D(14,4,2,24) 180.00000 -0.00000 -0.00090 179.99910 D(14,8,16,18) -0.00000 0.00000 0.00098 0.00098 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) -0.00000 -0.00000 0.00000 -0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00100 -0.00100 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00102 -0.00102 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00097 0.00097 D(17,11,19,21) 180.00000 -0.00000 -0.00083 179.99917 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00119 180.00119 D(19,21,5,27) 180.00000 0.00000 0.00180 180.00180 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00089 180.00089 D(21,5,1,23) 180.00000 0.00000 0.00157 180.00157 D(21,19,11,33) 0.00000 -0.00000 -0.00132 -0.00132 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00113 -0.00113 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00132 -0.00132 D(24,2,4,26) 0.00000 -0.00000 -0.00137 -0.00137 D(24,2,6,28) -0.00000 0.00000 0.00089 0.00089 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806506299 -0.4083751278 -0.3936009888 C 6.0806499561 0.4083700322 0.3936146274 C -4.9584275543 -1.1372821924 -0.6376767486 C 4.9584272899 1.1372815862 0.6376784530 C -5.9467058453 0.9178606735 0.1337991095 C 5.9467050235 -0.9178697045 -0.1337753620 C -2.4832546795 -1.2399174009 -0.5833257889 C 2.4832538220 1.2399089095 0.5833469900 C -0.0224863027 -1.3092907828 -0.5164557395 C 0.0224870067 1.3092979421 0.5164368571 C -2.4365591901 1.3824371076 0.4511038470 C 2.4365594594 -1.3824367600 -0.4511050892 C -3.6742693036 -0.5679530357 -0.3643219121 C 3.6742690259 0.5679509570 0.3643270072 C -1.2342665681 -0.6427841882 -0.3003805172 C 1.2342668983 0.6427875110 0.3003717188 C -1.2121249309 0.7126547430 0.2342293234 C 1.2121253245 -0.7126517388 -0.2342374815 C -3.6522939712 0.7834187522 0.1686563568 C 3.6522946111 -0.7834132351 -0.1686702320 N -4.8105843618 1.4948222222 0.4044730602 N 4.8105841698 -1.4948263562 -0.4044622650 H -7.0686506763 -0.8079169549 -0.5887675331 H 7.0686508377 0.8079213203 0.5887574140 H -5.0172368606 -2.1448951501 -1.0367117027 H 5.0172365544 2.1448952316 1.0367115311 H -6.8446845925 1.5014515674 0.3292133581 H 6.8446846925 -1.5014513761 -0.3292127721 H -2.5053686717 -2.2497342948 -0.9818346371 H 2.5053684623 2.2497319125 0.9818401839 H -0.0388694086 -2.3188051031 -0.9146122450 H 0.0388697307 2.3188089798 0.9146016022 H -2.4475398327 2.3910244759 0.8478574592 H 2.4475405149 -2.3910205226 -0.8478678840 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650629876 -0.408375127822 -0.393600988810 C 6.080649956063 0.408370032222 0.393614627409 C -4.958427554318 -1.137282192361 -0.637676748602 C 4.958427289880 1.137281586184 0.637678453005 C -5.946705845270 0.917860673533 0.133799109462 C 5.946705023523 -0.917869704480 -0.133775362028 C -2.483254679525 -1.239917400855 -0.583325788878 C 2.483253822008 1.239908909495 0.583346990017 C -0.022486302673 -1.309290782823 -0.516455739533 C 0.022487006704 1.309297942076 0.516436857080 C -2.436559190068 1.382437107603 0.451103847005 C 2.436559459393 -1.382436760028 -0.451105089198 C -3.674269303649 -0.567953035660 -0.364321912096 C 3.674269025869 0.567950956999 0.364327007176 C -1.234266568106 -0.642784188241 -0.300380517184 C 1.234266898284 0.642787511039 0.300371718784 C -1.212124930936 0.712654743007 0.234229323426 C 1.212125324466 -0.712651738848 -0.234237481464 C -3.652293971166 0.783418752221 0.168656356792 C 3.652294611137 -0.783413235129 -0.168670232049 N -4.810584361818 1.494822222150 0.404473060168 N 4.810584169849 -1.494826356198 -0.404462265041 H -7.068650676268 -0.807916954872 -0.588767533145 H 7.068650837682 0.807921320339 0.588757414023 H -5.017236860562 -2.144895150090 -1.036711702700 H 5.017236554435 2.144895231606 1.036711531122 H -6.844684592527 1.501451567430 0.329213358120 H 6.844684692514 -1.501451376131 -0.329212772060 H -2.505368671745 -2.249734294832 -0.981834637136 H 2.505368462347 2.249731912521 0.981840183887 H -0.038869408650 -2.318805103142 -0.914612244974 H 0.038869730723 2.318808979799 0.914601602207 H -2.447539832666 2.391024475905 0.847857459211 H 2.447540514945 -2.391020522617 -0.847867883998 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:46:23 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650629876 -0.408375127822 -0.393600988810 12.000000000000 C 6.080649956063 0.408370032222 0.393614627409 12.000000000000 C -4.958427554318 -1.137282192361 -0.637676748602 12.000000000000 C 4.958427289880 1.137281586184 0.637678453005 12.000000000000 C -5.946705845270 0.917860673533 0.133799109462 12.000000000000 C 5.946705023523 -0.917869704480 -0.133775362028 12.000000000000 C -2.483254679525 -1.239917400855 -0.583325788878 12.000000000000 C 2.483253822008 1.239908909495 0.583346990017 12.000000000000 C -0.022486302673 -1.309290782823 -0.516455739533 12.000000000000 C 0.022487006704 1.309297942076 0.516436857080 12.000000000000 C -2.436559190068 1.382437107603 0.451103847005 12.000000000000 C 2.436559459393 -1.382436760028 -0.451105089198 12.000000000000 C -3.674269303649 -0.567953035660 -0.364321912096 12.000000000000 C 3.674269025869 0.567950956999 0.364327007176 12.000000000000 C -1.234266568106 -0.642784188241 -0.300380517184 12.000000000000 C 1.234266898284 0.642787511039 0.300371718784 12.000000000000 C -1.212124930936 0.712654743007 0.234229323426 12.000000000000 C 1.212125324466 -0.712651738848 -0.234237481464 12.000000000000 C -3.652293971166 0.783418752221 0.168656356792 12.000000000000 C 3.652294611137 -0.783413235129 -0.168670232049 12.000000000000 N -4.810584361818 1.494822222150 0.404473060168 14.003074004430 N 4.810584169849 -1.494826356198 -0.404462265041 14.003074004430 H -7.068650676268 -0.807916954872 -0.588767533145 1.007825032230 H 7.068650837682 0.807921320339 0.588757414023 1.007825032230 H -5.017236860562 -2.144895150090 -1.036711702700 1.007825032230 H 5.017236554435 2.144895231606 1.036711531122 1.007825032230 H -6.844684592527 1.501451567430 0.329213358120 1.007825032230 H 6.844684692514 -1.501451376131 -0.329212772060 1.007825032230 H -2.505368671745 -2.249734294832 -0.981834637136 1.007825032230 H 2.505368462347 2.249731912521 0.981840183887 1.007825032230 H -0.038869408650 -2.318805103142 -0.914612244974 1.007825032230 H 0.038869730723 2.318808979799 0.914601602207 1.007825032230 H -2.447539832666 2.391024475905 0.847857459211 1.007825032230 H 2.447540514945 -2.391020522617 -0.847867883998 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33821 B = 118.64707 C = 108.94530 [MHz] Nuclear repulsion = 1505.440046352036461 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699066 Total Blocks = 5087 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.490 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004336789E-05. Reciprocal condition number of the overlap matrix is 7.9692352506E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115233822788 -8.79071e+02 6.24057e-05 @DF-RKS iter 1: -879.07111740537528 3.49329e-05 1.01774e-05 DIIS @DF-RKS iter 2: -879.07108856028640 2.88451e-05 1.83548e-05 DIIS @DF-RKS iter 3: -879.07113083493391 -4.22746e-05 2.69643e-06 DIIS @DF-RKS iter 4: -879.07113158366462 -7.48731e-07 1.01965e-06 DIIS @DF-RKS iter 5: -879.07113169552849 -1.11864e-07 3.34085e-07 DIIS @DF-RKS iter 6: -879.07113170734669 -1.18182e-08 1.97934e-07 DIIS @DF-RKS iter 7: -879.07113171194442 -4.59772e-09 5.20679e-08 DIIS @DF-RKS iter 8: -879.07113171218555 -2.41130e-10 2.42320e-08 DIIS @DF-RKS iter 9: -879.07113171225706 -7.15090e-11 4.62801e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390101 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180803 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242626 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368902 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560717 263A 1.562550 264A 1.574790 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687610 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864051 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003705 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247554 327A 2.255066 328A 2.257268 329A 2.274827 330A 2.279364 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538015 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641169 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659234 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743126 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858464 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156188 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347148 407A 3.357983 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469913 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611455 420A 3.614271 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695334 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822250 445A 5.216555 446A 5.220201 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957306 456A 23.964422 457A 23.970340 458A 23.978537 459A 24.083225 460A 24.095720 461A 24.102081 462A 24.115151 463A 24.131091 464A 24.136959 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171225706 => Energetics <= Nuclear Repulsion Energy = 1505.4400463520364610 One-Electron Energy = -4176.9901663097116398 Two-Electron Energy = 1895.3110889845804650 DFT Exchange-Correlation Energy = -102.8321007391624562 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317122571700 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000081 -0.0000075 0.0000006 Dipole Y : 0.0001162 -0.0001031 0.0000131 Dipole Z : -0.0002722 0.0002587 -0.0000135 Magnitude : 0.0000188 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:47:00 2023 Module time: user time = 144.52 seconds = 2.41 minutes system time = 2.57 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 6783.13 seconds = 113.05 minutes system time = 137.69 seconds = 2.29 minutes total time = 1811 seconds = 30.18 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:47:00 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650629876 -0.408375127822 -0.393600988810 12.000000000000 C 6.080649956063 0.408370032222 0.393614627409 12.000000000000 C -4.958427554318 -1.137282192361 -0.637676748602 12.000000000000 C 4.958427289880 1.137281586184 0.637678453005 12.000000000000 C -5.946705845270 0.917860673533 0.133799109462 12.000000000000 C 5.946705023523 -0.917869704480 -0.133775362028 12.000000000000 C -2.483254679525 -1.239917400855 -0.583325788878 12.000000000000 C 2.483253822008 1.239908909495 0.583346990017 12.000000000000 C -0.022486302673 -1.309290782823 -0.516455739533 12.000000000000 C 0.022487006704 1.309297942076 0.516436857080 12.000000000000 C -2.436559190068 1.382437107603 0.451103847005 12.000000000000 C 2.436559459393 -1.382436760028 -0.451105089198 12.000000000000 C -3.674269303649 -0.567953035660 -0.364321912096 12.000000000000 C 3.674269025869 0.567950956999 0.364327007176 12.000000000000 C -1.234266568106 -0.642784188241 -0.300380517184 12.000000000000 C 1.234266898284 0.642787511039 0.300371718784 12.000000000000 C -1.212124930936 0.712654743007 0.234229323426 12.000000000000 C 1.212125324466 -0.712651738848 -0.234237481464 12.000000000000 C -3.652293971166 0.783418752221 0.168656356792 12.000000000000 C 3.652294611137 -0.783413235129 -0.168670232049 12.000000000000 N -4.810584361818 1.494822222150 0.404473060168 14.003074004430 N 4.810584169849 -1.494826356198 -0.404462265041 14.003074004430 H -7.068650676268 -0.807916954872 -0.588767533145 1.007825032230 H 7.068650837682 0.807921320339 0.588757414023 1.007825032230 H -5.017236860562 -2.144895150090 -1.036711702700 1.007825032230 H 5.017236554435 2.144895231606 1.036711531122 1.007825032230 H -6.844684592527 1.501451567430 0.329213358120 1.007825032230 H 6.844684692514 -1.501451376131 -0.329212772060 1.007825032230 H -2.505368671745 -2.249734294832 -0.981834637136 1.007825032230 H 2.505368462347 2.249731912521 0.981840183887 1.007825032230 H -0.038869408650 -2.318805103142 -0.914612244974 1.007825032230 H 0.038869730723 2.318808979799 0.914601602207 1.007825032230 H -2.447539832666 2.391024475905 0.847857459211 1.007825032230 H 2.447540514945 -2.391020522617 -0.847867883998 1.007825032230 Nuclear repulsion = 1505.440046352036461 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699066 Total Blocks = 5087 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000164972665 0.000769474375 0.000295557045 2 0.000164894281 -0.000770142394 -0.000293951652 3 0.000389451694 0.000193465288 0.000090878190 4 -0.000389341510 -0.000192867068 -0.000092549077 5 -0.000432976326 -0.001031135477 -0.000417259505 6 0.000432781944 0.001029718784 0.000420864905 7 0.000323001673 0.000445097537 0.000190289240 8 -0.000323253337 -0.000447100705 -0.000185366190 9 0.000036451202 0.000295524275 0.000117427552 10 -0.000036390595 -0.000294882135 -0.000119322976 11 0.000598245787 -0.000457416889 -0.000155366671 12 -0.000598341448 0.000456062273 0.000158402293 13 0.000235366093 -0.001054619473 -0.000405745629 14 -0.000235334541 0.001054461112 0.000406076616 15 -0.000212248403 -0.000934149718 -0.000377585083 16 0.000212303597 0.000934929142 0.000375517941 17 -0.000190921050 0.000950426240 0.000369125711 18 0.000190913300 -0.000950988433 -0.000367894357 19 -0.000850480231 0.001089267400 0.000390960091 20 0.000850733572 -0.001086734006 -0.000397521937 21 0.000968832588 -0.000080742600 0.000005360796 22 -0.000968883592 0.000080099817 -0.000003569784 23 0.000098348519 -0.000141742056 -0.000052509745 24 -0.000098310582 0.000142180453 0.000051396589 25 -0.000167321763 -0.000033942070 -0.000019405896 26 0.000167314232 0.000033861067 0.000019773097 27 -0.000081051981 0.000175827166 0.000064193048 28 0.000081123386 -0.000175003069 -0.000066287403 29 -0.000139793706 -0.000020288669 -0.000014166039 30 0.000139856761 0.000020948880 0.000012913520 31 -0.000009939060 -0.000029587687 -0.000011727482 32 0.000009921817 0.000029569274 0.000012142182 33 -0.000090938947 0.000066908632 0.000022815028 34 0.000090959027 -0.000066481187 -0.000023459553 *** tstop() called on red465.cluster.local at Wed Feb 15 19:47:19 2023 Module time: user time = 66.40 seconds = 1.11 minutes system time = 1.63 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 6849.54 seconds = 114.16 minutes system time = 139.32 seconds = 2.32 minutes total time = 1830 seconds = 30.50 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076436 -0.77171715 -0.74379807 6.000000 12.000000 11.49076308 0.77170752 0.74382384 6.000000 12.000000 -9.37007009 -2.14915187 -1.20503441 6.000000 12.000000 9.37006959 2.14915073 1.20503763 6.000000 12.000000 -11.23764540 1.73450529 0.25284367 6.000000 12.000000 11.23764384 -1.73452236 -0.25279880 6.000000 12.000000 -4.69267124 -2.34310431 -1.10232598 6.000000 12.000000 4.69266962 2.34308826 1.10236605 6.000000 12.000000 -0.04249295 -2.47420100 -0.97595990 6.000000 12.000000 0.04249428 2.47421453 0.97592422 6.000000 12.000000 -4.60442956 2.61242752 0.85246272 6.000000 12.000000 4.60443007 -2.61242686 -0.85246507 6.000000 12.000000 -6.94336270 -1.07327569 -0.68846864 6.000000 12.000000 6.94336217 1.07327176 0.68847826 6.000000 12.000000 -2.33242578 -1.21468607 -0.56763691 6.000000 12.000000 2.33242640 1.21469235 0.56762028 6.000000 12.000000 -2.29058415 1.34672229 0.44262927 6.000000 12.000000 2.29058489 -1.34671661 -0.44264469 6.000000 12.000000 -6.90183534 1.48044688 0.31871432 6.000000 12.000000 6.90183654 -1.48043646 -0.31874054 7.000000 14.003074 -9.09068695 2.82480461 0.76434331 7.000000 14.003074 9.09068658 -2.82481242 -0.76432291 1.000000 1.007825 -13.35781385 -1.52674178 -1.11260939 1.000000 1.007825 13.35781416 1.52675003 1.11259027 1.000000 1.007825 -9.48120357 -4.05326440 -1.95910119 1.000000 1.007825 9.48120299 4.05326456 1.95910086 1.000000 1.007825 -12.93457930 2.83733225 0.62212308 1.000000 1.007825 12.93457948 -2.83733189 -0.62212198 1.000000 1.007825 -4.73446063 -4.25138167 -1.85539856 1.000000 1.007825 4.73446024 4.25137717 1.85540905 1.000000 1.007825 -0.07345254 -4.38190658 -1.72836665 1.000000 1.007825 0.07345315 4.38191391 1.72834654 1.000000 1.007825 -4.62517996 4.51838142 1.60221839 1.000000 1.007825 4.62518125 -4.51837395 -1.60223809 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085318 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085318 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452843 R(15,17) = 2.753761 1.457228 R(16,18) = 2.753761 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529103 B(1,3,25) = 2.116190 121.248734 B(1,5,21) = 2.174505 124.589932 B(1,5,27) = 2.077068 119.007253 B(2,4,14) = 2.086176 119.529104 B(2,4,26) = 2.116190 121.248732 B(2,6,22) = 2.174505 124.589933 B(2,6,28) = 2.077068 119.007257 B(3,1,5) = 2.076802 118.991973 B(3,1,23) = 2.120460 121.493409 B(3,13,7) = 2.151331 123.262175 B(3,13,19) = 2.041709 116.981306 B(4,2,6) = 2.076802 118.991974 B(4,2,24) = 2.120460 121.493411 B(4,14,8) = 2.151331 123.262170 B(4,14,20) = 2.041709 116.981305 B(5,1,23) = 2.085924 119.514618 B(5,21,19) = 2.058201 117.926242 B(6,2,24) = 2.085924 119.514615 B(6,22,20) = 2.058201 117.926236 B(7,13,19) = 2.090146 119.756518 B(7,15,9) = 2.133034 122.213867 B(7,15,17) = 2.071418 118.683512 B(8,14,20) = 2.090146 119.756524 B(8,16,10) = 2.133034 122.213871 B(8,16,18) = 2.071418 118.683509 B(9,15,17) = 2.078733 119.102621 B(9,18,12) = 2.131129 122.104697 B(9,18,16) = 2.075753 118.931911 B(10,16,18) = 2.078733 119.102620 B(10,17,11) = 2.131129 122.104692 B(10,17,15) = 2.075753 118.931914 B(11,17,15) = 2.076303 118.963394 B(11,19,13) = 2.083567 119.379599 B(11,19,21) = 2.070640 118.638957 B(12,18,16) = 2.076303 118.963392 B(12,20,14) = 2.083567 119.379600 B(12,20,22) = 2.070640 118.638953 B(13,3,25) = 2.080819 119.222163 B(13,7,15) = 2.121691 121.563935 B(13,7,29) = 2.084901 119.456000 B(13,19,21) = 2.128978 121.981444 B(14,4,26) = 2.080819 119.222164 B(14,8,16) = 2.121691 121.563936 B(14,8,30) = 2.084900 119.455996 B(14,20,22) = 2.128978 121.981447 B(15,7,29) = 2.076594 118.980065 B(15,9,18) = 2.128699 121.965465 B(15,9,31) = 2.078832 119.108324 B(16,8,30) = 2.076594 118.980068 B(16,10,17) = 2.128699 121.965470 B(16,10,32) = 2.078832 119.108323 B(17,10,32) = 2.075654 118.926207 B(17,11,19) = 2.123246 121.653042 B(17,11,33) = 2.101645 120.415390 B(18,9,31) = 2.075654 118.926211 B(18,12,20) = 2.123246 121.653038 B(18,12,34) = 2.101645 120.415389 B(19,11,33) = 2.058294 117.931567 B(20,12,34) = 2.058294 117.931573 B(21,5,27) = 2.031612 116.402815 B(22,6,28) = 2.031612 116.402810 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000018 -0.001021 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000016 -0.000912 D(2,6,22,20) = 0.000017 0.000997 D(3,1,5,21) = 0.000029 0.001661 D(3,1,5,27) = 3.141571 179.998774 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000019 0.001113 D(3,13,19,11) = 3.141576 179.999049 D(3,13,19,21) = 0.000025 0.001432 D(4,2,6,22) = -0.000017 -0.000996 D(4,2,6,28) = 3.141577 179.999110 D(4,14,8,16) = 3.141572 179.998831 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000017 0.000946 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999157 D(5,21,19,11) = 3.141624 180.001815 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000016 0.000917 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000017 -0.000981 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = -0.000018 -0.001027 D(7,13,19,21) = 3.141616 180.001357 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000017 -0.000969 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141615 180.001298 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000016 -0.000927 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000020 0.001150 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000019 -0.001114 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141571 179.998766 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000025 0.001415 D(13,19,11,17) = 0.000026 0.001470 D(13,19,11,33) = 3.141610 180.000984 D(14,4,2,24) = 3.141577 179.999102 D(14,8,16,18) = 0.000017 0.000979 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = -0.000017 -0.001000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000018 -0.001024 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000017 0.000970 D(17,11,19,21) = 3.141578 179.999167 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141613 180.001193 D(19,21,5,27) = 3.141624 180.001798 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141608 180.000893 D(21,5,1,23) = 3.141620 180.001567 D(21,19,11,33) = -0.000023 -0.001320 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000020 -0.001134 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000023 -0.001320 D(24,2,4,26) = -0.000024 -0.001372 D(24,2,6,28) = 0.000016 0.000888 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00308 0.00056 1.41357 R(7,29) 1.08583 -0.00021 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00026 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00040 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00040 -0.00032 1.38410 R(12,34) 1.08387 -0.00059 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52910 -0.00001 -0.03126 119.49785 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00725 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52910 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10092 121.59433 B(3,13,7) 123.26218 -0.00002 -0.04635 123.21582 B(3,13,19) 116.98131 0.00002 0.06202 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26217 -0.00002 -0.04636 123.21581 B(4,14,20) 116.98131 0.00002 0.06202 117.04333 B(5,1,23) 119.51462 -0.00001 -0.09042 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09042 119.42420 B(6,22,20) 117.92624 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01566 119.74086 B(7,15,9) 122.21387 -0.00001 -0.01787 122.19599 B(7,15,17) 118.68351 0.00000 0.00809 118.69161 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74087 B(8,16,10) 122.21387 -0.00001 -0.01787 122.19600 B(8,16,18) 118.68351 0.00000 0.00809 118.69160 B(9,15,17) 119.10262 0.00000 0.00978 119.11240 B(9,18,12) 122.10470 -0.00000 -0.00047 122.10423 B(9,18,16) 118.93191 0.00000 0.00145 118.93337 B(10,16,18) 119.10262 0.00000 0.00978 119.11240 B(10,17,11) 122.10469 -0.00000 -0.00046 122.10423 B(10,17,15) 118.93191 0.00000 0.00145 118.93337 B(11,17,15) 118.96339 0.00000 -0.00099 118.96241 B(11,19,13) 119.37960 0.00001 0.05686 119.43646 B(11,19,21) 118.63896 -0.00001 -0.03056 118.60840 B(12,18,16) 118.96339 0.00000 -0.00099 118.96240 B(12,20,14) 119.37960 0.00001 0.05685 119.43645 B(12,20,22) 118.63895 -0.00001 -0.03055 118.60840 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98144 -0.00001 -0.02630 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56394 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98145 -0.00001 -0.02630 121.95514 B(15,7,29) 118.98006 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10832 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10832 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03401 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02146 120.39393 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65304 -0.00001 -0.03400 121.61903 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39393 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93157 0.00001 0.05547 117.98704 B(21,5,27) 116.40282 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00085 0.00085 D(1,5,21,19) -0.00102 0.00000 0.00202 0.00100 D(2,4,14,8) 180.00000 0.00000 0.00083 180.00083 D(2,4,14,20) -0.00091 0.00000 0.00091 0.00000 D(2,6,22,20) 0.00100 -0.00000 -0.00187 -0.00088 D(3,1,5,21) 0.00166 -0.00000 -0.00364 -0.00198 D(3,1,5,27) 179.99877 0.00000 0.00336 180.00213 D(3,13,7,15) 180.00000 0.00000 0.00097 180.00097 D(3,13,7,29) 0.00111 -0.00000 -0.00111 -0.00000 D(3,13,19,11) 179.99905 0.00000 0.00095 180.00000 D(3,13,19,21) 0.00143 -0.00000 -0.00330 -0.00187 D(4,2,6,22) -0.00100 0.00000 0.00188 0.00089 D(4,2,6,28) 179.99911 0.00000 0.00188 180.00099 D(4,14,8,16) 179.99883 0.00000 0.00224 180.00108 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) 0.00095 -0.00000 -0.00095 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00091 0.00091 D(5,1,3,25) 179.99916 0.00000 0.00168 180.00083 D(5,21,19,11) 180.00182 -0.00000 -0.00332 179.99850 D(5,21,19,13) -0.00000 0.00000 0.00095 0.00095 D(6,2,4,14) 0.00092 -0.00000 -0.00092 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00098 0.00000 0.00179 0.00081 D(7,13,3,25) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00103 0.00000 0.00194 0.00091 D(7,13,19,21) 180.00136 -0.00000 -0.00292 179.99843 D(7,15,9,18) 180.00000 -0.00000 -0.00117 179.99883 D(7,15,9,31) 0.00000 -0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00097 0.00000 0.00097 0.00000 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00085 179.99915 D(8,16,10,17) 180.00130 -0.00000 -0.00240 179.99890 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 -0.00094 179.99906 D(9,15,7,29) -0.00093 0.00000 0.00093 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00115 -0.00000 -0.00232 -0.00117 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 -0.00090 179.99910 D(10,16,8,30) -0.00111 0.00000 0.00199 0.00088 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 179.99877 0.00000 0.00248 180.00124 D(10,17,11,33) -0.00000 0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00086 -0.00086 D(12,18,9,15) 180.00000 0.00000 0.00110 180.00110 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 0.00000 0.00109 180.00109 D(13,7,15,17) 0.00141 -0.00000 -0.00286 -0.00144 D(13,19,11,17) 0.00147 -0.00000 -0.00311 -0.00164 D(13,19,11,33) 180.00098 -0.00000 -0.00213 179.99885 D(14,4,2,24) 179.99910 0.00000 0.00173 180.00083 D(14,8,16,18) 0.00098 -0.00000 -0.00194 -0.00096 D(14,20,12,18) 0.00000 -0.00000 -0.00090 -0.00090 D(14,20,12,34) 180.00000 0.00000 0.00089 180.00089 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00100 0.00000 0.00203 0.00103 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00083 0.00083 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00102 0.00000 0.00221 0.00119 D(16,18,9,31) 180.00000 -0.00000 -0.00081 179.99919 D(16,18,12,20) -0.00000 0.00000 0.00111 0.00111 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00097 -0.00000 -0.00201 -0.00104 D(17,11,19,21) 179.99917 0.00000 0.00083 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00081 180.00081 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00093 180.00093 D(19,13,7,29) 180.00119 -0.00000 -0.00217 179.99902 D(19,21,5,27) 180.00180 -0.00000 -0.00482 179.99698 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00089 -0.00000 -0.00187 179.99902 D(21,5,1,23) 180.00157 -0.00000 -0.00373 179.99784 D(21,19,11,33) -0.00132 0.00000 0.00256 0.00124 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) -0.00113 0.00000 0.00259 0.00146 D(23,1,3,25) -0.00000 0.00000 0.00102 0.00102 D(23,1,5,27) -0.00132 0.00000 0.00327 0.00195 D(24,2,4,26) -0.00137 0.00000 0.00228 0.00091 D(24,2,6,28) 0.00089 -0.00000 -0.00089 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809395565 -0.4089548748 -0.3938437440 C 6.0809394200 0.4089558557 0.3938426701 C -4.9589792638 -1.1376120563 -0.6378270068 C 4.9589786453 1.1376096562 0.6378335205 C -5.9466939522 0.9183947966 0.1339644556 C 5.9466951434 -0.9183845969 -0.1339890064 C -2.4838441612 -1.2396073403 -0.5832497170 C 2.4838451072 1.2396170710 0.5832241610 C -0.0226814669 -1.3090887541 -0.5163604639 C 0.0226807348 1.3090810755 0.5163790788 C -2.4369990467 1.3826307919 0.4511612339 C 2.4369998264 -1.3826252520 -0.4511757089 C -3.6747829150 -0.5673782287 -0.3641158083 C 3.6747830276 0.5673805573 0.3641095126 C -1.2343913059 -0.6422051147 -0.3001477591 C 1.2343912075 0.6422039774 0.3001500870 C -1.2121125012 0.7124707828 0.2341576879 C 1.2121124511 -0.7124719932 -0.2341552055 C -3.6521192680 0.7831591236 0.1685938328 C 3.6521191964 -0.7831615011 -0.1685877649 N -4.8112213108 1.4951141781 0.4045561567 N 4.8112224799 -1.4951059530 -0.4045766341 H -7.0697231965 -0.8069353368 -0.5883962344 H 7.0697214756 0.8069215805 0.5884332386 H -5.0156478143 -2.1453215667 -1.0368159587 H 5.0156462943 2.1453128991 1.0368380563 H -6.8452757575 1.5007488405 0.3289253157 H 6.8452754828 -1.5007549945 -0.3289076813 H -2.5047707270 -2.2494777908 -0.9817207718 H 2.5047710797 2.2494813587 0.9817101197 H -0.0391548792 -2.3185894774 -0.9145328051 H 0.0391548883 2.3185892098 0.9145320149 H -2.4474804165 2.3911585756 0.8478984163 H 2.4474810787 -2.3911554989 -0.8479072885 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939556484 -0.408954874808 -0.393843744003 C 6.080939420035 0.408955855706 0.393842670135 C -4.958979263805 -1.137612056263 -0.637827006750 C 4.958978645332 1.137609656155 0.637833520522 C -5.946693952206 0.918394796558 0.133964455561 C 5.946695143437 -0.918384596898 -0.133989006357 C -2.483844161237 -1.239607340292 -0.583249716978 C 2.483845107175 1.239617070962 0.583224160984 C -0.022681466890 -1.309088754135 -0.516360463885 C 0.022680734764 1.309081075477 0.516379078843 C -2.436999046720 1.382630791899 0.451161233889 C 2.436999826433 -1.382625252016 -0.451175708853 C -3.674782914993 -0.567378228696 -0.364115808291 C 3.674783027609 0.567380557257 0.364109512582 C -1.234391305862 -0.642205114677 -0.300147759065 C 1.234391207518 0.642203977419 0.300150087036 C -1.212112501215 0.712470782848 0.234157687882 C 1.212112451088 -0.712471993220 -0.234155205470 C -3.652119267973 0.783159123622 0.168593832785 C 3.652119196390 -0.783161501116 -0.168587764880 N -4.811221310755 1.495114178118 0.404556156696 N 4.811222479947 -1.495105952963 -0.404576634076 H -7.069723196535 -0.806935336840 -0.588396234408 H 7.069721475616 0.806921580533 0.588433238605 H -5.015647814320 -2.145321566711 -1.036815958737 H 5.015646294322 2.145312899078 1.036838056303 H -6.845275757524 1.500748840489 0.328925315730 H 6.845275482770 -1.500754994468 -0.328907681275 H -2.504770727037 -2.249477790778 -0.981720771830 H 2.504771079741 2.249481358694 0.981710119708 H -0.039154879171 -2.318589477383 -0.914532805122 H 0.039154888349 2.318589209821 0.914532014912 H -2.447480416472 2.391158575565 0.847898416332 H 2.447481078672 -2.391155498935 -0.847907288523 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:47:21 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939556484 -0.408954874808 -0.393843744003 12.000000000000 C 6.080939420035 0.408955855706 0.393842670135 12.000000000000 C -4.958979263805 -1.137612056263 -0.637827006750 12.000000000000 C 4.958978645332 1.137609656155 0.637833520522 12.000000000000 C -5.946693952206 0.918394796558 0.133964455561 12.000000000000 C 5.946695143437 -0.918384596898 -0.133989006357 12.000000000000 C -2.483844161237 -1.239607340292 -0.583249716978 12.000000000000 C 2.483845107175 1.239617070962 0.583224160984 12.000000000000 C -0.022681466890 -1.309088754135 -0.516360463885 12.000000000000 C 0.022680734764 1.309081075477 0.516379078843 12.000000000000 C -2.436999046720 1.382630791899 0.451161233889 12.000000000000 C 2.436999826433 -1.382625252016 -0.451175708853 12.000000000000 C -3.674782914993 -0.567378228696 -0.364115808291 12.000000000000 C 3.674783027609 0.567380557257 0.364109512582 12.000000000000 C -1.234391305862 -0.642205114677 -0.300147759065 12.000000000000 C 1.234391207518 0.642203977419 0.300150087036 12.000000000000 C -1.212112501215 0.712470782848 0.234157687882 12.000000000000 C 1.212112451088 -0.712471993220 -0.234155205470 12.000000000000 C -3.652119267973 0.783159123622 0.168593832785 12.000000000000 C 3.652119196390 -0.783161501116 -0.168587764880 12.000000000000 N -4.811221310755 1.495114178118 0.404556156696 14.003074004430 N 4.811222479947 -1.495105952963 -0.404576634076 14.003074004430 H -7.069723196535 -0.806935336840 -0.588396234408 1.007825032230 H 7.069721475616 0.806921580533 0.588433238605 1.007825032230 H -5.015647814320 -2.145321566711 -1.036815958737 1.007825032230 H 5.015646294322 2.145312899078 1.036838056303 1.007825032230 H -6.845275757524 1.500748840489 0.328925315730 1.007825032230 H 6.845275482770 -1.500754994468 -0.328907681275 1.007825032230 H -2.504770727037 -2.249477790778 -0.981720771830 1.007825032230 H 2.504771079741 2.249481358694 0.981710119708 1.007825032230 H -0.039154879171 -2.318589477383 -0.914532805122 1.007825032230 H 0.039154888349 2.318589209821 0.914532014912 1.007825032230 H -2.447480416472 2.391158575565 0.847898416332 1.007825032230 H 2.447481078672 -2.391155498935 -0.847907288523 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34398 B = 118.63080 C = 108.93162 [MHz] Nuclear repulsion = 1505.382771660953495 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699084 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.492 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021251410E-05. Reciprocal condition number of the overlap matrix is 7.9714454371E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071755536890 -8.79071e+02 1.88651e-05 @DF-RKS iter 1: -879.07114281421661 -4.25259e-04 2.31932e-06 DIIS @DF-RKS iter 2: -879.07114265069322 1.63523e-07 2.76527e-06 DIIS @DF-RKS iter 3: -879.07114340074770 -7.50054e-07 8.91815e-07 DIIS @DF-RKS iter 4: -879.07114348026903 -7.95213e-08 2.74681e-07 DIIS @DF-RKS iter 5: -879.07114348820403 -7.93500e-09 6.95081e-08 DIIS @DF-RKS iter 6: -879.07114348865252 -4.48495e-10 4.96120e-08 DIIS @DF-RKS iter 7: -879.07114348894220 -2.89674e-10 1.27143e-08 DIIS @DF-RKS iter 8: -879.07114348895925 -1.70530e-11 5.23155e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597096 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044037 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923216 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123782 318A 2.129985 319A 2.166577 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274467 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627994 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943855 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589378 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897290 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082905 460A 24.094956 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348895925 => Energetics <= Nuclear Repulsion Energy = 1505.3827716609534946 One-Electron Energy = -4176.8770801221289730 Two-Electron Energy = 1895.2546779535566657 DFT Exchange-Correlation Energy = -102.8315129813405235 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434889593647 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000270 0.0000258 -0.0000013 Dipole Y : -0.0002425 0.0002253 -0.0000172 Dipole Z : 0.0005958 -0.0005718 0.0000240 Magnitude : 0.0000296 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:47:56 2023 Module time: user time = 135.13 seconds = 2.25 minutes system time = 2.39 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 6991.54 seconds = 116.53 minutes system time = 141.87 seconds = 2.36 minutes total time = 1867 seconds = 31.12 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:47:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939556484 -0.408954874808 -0.393843744003 12.000000000000 C 6.080939420035 0.408955855706 0.393842670135 12.000000000000 C -4.958979263805 -1.137612056263 -0.637827006750 12.000000000000 C 4.958978645332 1.137609656155 0.637833520522 12.000000000000 C -5.946693952206 0.918394796558 0.133964455561 12.000000000000 C 5.946695143437 -0.918384596898 -0.133989006357 12.000000000000 C -2.483844161237 -1.239607340292 -0.583249716978 12.000000000000 C 2.483845107175 1.239617070962 0.583224160984 12.000000000000 C -0.022681466890 -1.309088754135 -0.516360463885 12.000000000000 C 0.022680734764 1.309081075477 0.516379078843 12.000000000000 C -2.436999046720 1.382630791899 0.451161233889 12.000000000000 C 2.436999826433 -1.382625252016 -0.451175708853 12.000000000000 C -3.674782914993 -0.567378228696 -0.364115808291 12.000000000000 C 3.674783027609 0.567380557257 0.364109512582 12.000000000000 C -1.234391305862 -0.642205114677 -0.300147759065 12.000000000000 C 1.234391207518 0.642203977419 0.300150087036 12.000000000000 C -1.212112501215 0.712470782848 0.234157687882 12.000000000000 C 1.212112451088 -0.712471993220 -0.234155205470 12.000000000000 C -3.652119267973 0.783159123622 0.168593832785 12.000000000000 C 3.652119196390 -0.783161501116 -0.168587764880 12.000000000000 N -4.811221310755 1.495114178118 0.404556156696 14.003074004430 N 4.811222479947 -1.495105952963 -0.404576634076 14.003074004430 H -7.069723196535 -0.806935336840 -0.588396234408 1.007825032230 H 7.069721475616 0.806921580533 0.588433238605 1.007825032230 H -5.015647814320 -2.145321566711 -1.036815958737 1.007825032230 H 5.015646294322 2.145312899078 1.036838056303 1.007825032230 H -6.845275757524 1.500748840489 0.328925315730 1.007825032230 H 6.845275482770 -1.500754994468 -0.328907681275 1.007825032230 H -2.504770727037 -2.249477790778 -0.981720771830 1.007825032230 H 2.504771079741 2.249481358694 0.981710119708 1.007825032230 H -0.039154879171 -2.318589477383 -0.914532805122 1.007825032230 H 0.039154888349 2.318589209821 0.914532014912 1.007825032230 H -2.447480416472 2.391158575565 0.847898416332 1.007825032230 H 2.447481078672 -2.391155498935 -0.847907288523 1.007825032230 Nuclear repulsion = 1505.382771660953495 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699084 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013735881 0.000144654954 0.000057656711 2 0.000013723767 -0.000144182902 -0.000058796842 3 0.000061207096 0.000068707163 0.000029638511 4 -0.000061302712 -0.000069083891 -0.000028590055 5 -0.000155980670 -0.000109009135 -0.000055981751 6 0.000156287835 0.000111209130 0.000050590622 7 0.000002477048 0.000235621171 0.000090191162 8 -0.000002235443 -0.000233681056 -0.000095070342 9 -0.000021813756 0.000208597226 0.000083018126 10 0.000021770657 -0.000209928497 -0.000079422169 11 0.000113936570 -0.000224482964 -0.000086023631 12 -0.000113713493 0.000226212212 0.000081930487 13 0.000075668579 -0.000413558856 -0.000160581595 14 -0.000075746533 0.000413632433 0.000160620396 15 -0.000001667204 -0.000395639019 -0.000155058896 16 0.000001539408 0.000395488212 0.000156017804 17 -0.000070634813 0.000396071279 0.000151689284 18 0.000070690468 -0.000395500677 -0.000152452224 19 -0.000206230231 0.000411849888 0.000160501258 20 0.000205922850 -0.000414625994 -0.000152880321 21 0.000271233106 -0.000084329696 -0.000023229994 22 -0.000271156265 0.000084954787 0.000021311954 23 0.000019309572 -0.000025867890 -0.000008719735 24 -0.000019366305 0.000025374134 0.000009939438 25 -0.000012124120 -0.000031420528 -0.000013169743 26 0.000012120477 0.000031327860 0.000013035908 27 0.000005596800 -0.000008076556 0.000000016142 28 -0.000005728817 0.000006865043 0.000003064042 29 -0.000014125819 -0.000044932614 -0.000017546739 30 0.000014078390 0.000044222949 0.000018616044 31 0.000002444089 -0.000031827131 -0.000013010960 32 -0.000002413468 0.000031905920 0.000011977664 33 -0.000026204316 0.000045602794 0.000016920836 34 0.000026173311 -0.000046146872 -0.000016208787 *** tstop() called on red465.cluster.local at Wed Feb 15 19:48:15 2023 Module time: user time = 67.23 seconds = 1.12 minutes system time = 1.73 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 7058.78 seconds = 117.65 minutes system time = 143.60 seconds = 2.39 minutes total time = 1886 seconds = 31.43 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49131035 -0.77281271 -0.74425681 6.000000 12.000000 11.49131009 0.77281456 0.74425478 6.000000 12.000000 -9.37111267 -2.14977522 -1.20531836 6.000000 12.000000 9.37111150 2.14977069 1.20533067 6.000000 12.000000 -11.23762292 1.73551464 0.25315613 6.000000 12.000000 11.23762517 -1.73549537 -0.25320253 6.000000 12.000000 -4.69378520 -2.34251838 -1.10218223 6.000000 12.000000 4.69378699 2.34253676 1.10213393 6.000000 12.000000 -0.04286176 -2.47381922 -0.97577986 6.000000 12.000000 0.04286038 2.47380471 0.97581504 6.000000 12.000000 -4.60526077 2.61279353 0.85257117 6.000000 12.000000 4.60526224 -2.61278306 -0.85259852 6.000000 12.000000 -6.94433328 -1.07218946 -0.68807916 6.000000 12.000000 6.94433349 1.07219386 0.68806726 6.000000 12.000000 -2.33266150 -1.21359178 -0.56719706 6.000000 12.000000 2.33266131 1.21358963 0.56720146 6.000000 12.000000 -2.29056066 1.34637465 0.44249390 6.000000 12.000000 2.29056057 -1.34637694 -0.44248921 6.000000 12.000000 -6.90150519 1.47995626 0.31859617 6.000000 12.000000 6.90150506 -1.47996075 -0.31858470 7.000000 14.003074 -9.09189061 2.82535632 0.76450034 7.000000 14.003074 9.09189282 -2.82534078 -0.76453904 1.000000 1.007825 -13.35984062 -1.52488679 -1.11190774 1.000000 1.007825 13.35983737 1.52486079 1.11197766 1.000000 1.007825 -9.47820071 -4.05407021 -1.95929820 1.000000 1.007825 9.47819784 4.05405383 1.95933996 1.000000 1.007825 -12.93569643 2.83600429 0.62157876 1.000000 1.007825 12.93569592 -2.83601592 -0.62154544 1.000000 1.007825 -4.73333068 -4.25089695 -1.85518339 1.000000 1.007825 4.73333135 4.25090369 1.85516326 1.000000 1.007825 -0.07399200 -4.38149911 -1.72821653 1.000000 1.007825 0.07399202 4.38149860 1.72821504 1.000000 1.007825 -4.62506768 4.51863483 1.60229579 1.000000 1.007825 4.62506894 -4.51862902 -1.60231256 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705178 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617286 1.385008 R(7,15) = 2.671252 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615567 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743844 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497846 B(1,3,25) = 2.118112 121.358851 B(1,5,21) = 2.174707 124.601528 B(1,5,27) = 2.075627 118.924667 B(2,4,14) = 2.085631 119.497849 B(2,4,26) = 2.118112 121.358850 B(2,6,22) = 2.174707 124.601527 B(2,6,28) = 2.075627 118.924669 B(3,1,5) = 2.076618 118.981471 B(3,1,23) = 2.122221 121.594327 B(3,13,7) = 2.150522 123.215821 B(3,13,19) = 2.042791 117.043321 B(4,2,6) = 2.076618 118.981471 B(4,2,24) = 2.122221 121.594330 B(4,14,8) = 2.150522 123.215810 B(4,14,20) = 2.042791 117.043325 B(5,1,23) = 2.084346 119.424202 B(5,21,19) = 2.058104 117.920689 B(6,2,24) = 2.084345 119.424199 B(6,22,20) = 2.058104 117.920683 B(7,13,19) = 2.089872 119.740858 B(7,15,9) = 2.132722 122.195995 B(7,15,17) = 2.071559 118.691607 B(8,14,20) = 2.089872 119.740865 B(8,16,10) = 2.132723 122.196003 B(8,16,18) = 2.071559 118.691601 B(9,15,17) = 2.078904 119.112398 B(9,18,12) = 2.131121 122.104231 B(9,18,16) = 2.075779 118.933366 B(10,16,18) = 2.078903 119.112396 B(10,17,11) = 2.131121 122.104228 B(10,17,15) = 2.075779 118.933365 B(11,17,15) = 2.076286 118.962407 B(11,19,13) = 2.084559 119.436455 B(11,19,21) = 2.070107 118.608401 B(12,18,16) = 2.076286 118.962403 B(12,20,14) = 2.084559 119.436451 B(12,20,22) = 2.070107 118.608404 B(13,3,25) = 2.079443 119.143303 B(13,7,15) = 2.121441 121.549637 B(13,7,29) = 2.086206 119.530826 B(13,19,21) = 2.128519 121.955144 B(14,4,26) = 2.079443 119.143302 B(14,8,16) = 2.121442 121.549645 B(14,8,30) = 2.086206 119.530823 B(14,20,22) = 2.128519 121.955145 B(15,7,29) = 2.075537 118.919536 B(15,9,18) = 2.128503 121.954234 B(15,9,31) = 2.079022 119.119173 B(16,8,30) = 2.075537 118.919532 B(16,10,17) = 2.128503 121.954241 B(16,10,32) = 2.079022 119.119169 B(17,10,32) = 2.075661 118.926590 B(17,11,19) = 2.122653 121.619036 B(17,11,33) = 2.101270 120.393926 B(18,9,31) = 2.075661 118.926593 B(18,12,20) = 2.122653 121.619035 B(18,12,34) = 2.101270 120.393925 B(19,11,33) = 2.059262 117.987038 B(20,12,34) = 2.059262 117.987040 B(21,5,27) = 2.032851 116.473804 B(22,6,28) = 2.032851 116.473803 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000015 0.000855 D(1,5,21,19) = 0.000017 0.001000 D(2,4,14,8) = 3.141607 180.000832 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000015 -0.000877 D(3,1,5,21) = -0.000035 -0.001981 D(3,1,5,27) = 3.141630 180.002134 D(3,13,7,15) = 3.141610 180.000968 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000033 -0.001865 D(4,2,6,22) = 0.000015 0.000886 D(4,2,6,28) = 3.141610 180.000987 D(4,14,8,16) = 3.141611 180.001075 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000016 0.000905 D(5,1,3,25) = 3.141607 180.000832 D(5,21,19,11) = 3.141566 179.998496 D(5,21,19,13) = 0.000017 0.000950 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000014 0.000810 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000016 0.000909 D(7,13,19,21) = 3.141565 179.998435 D(7,15,9,18) = 3.141572 179.998833 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141578 179.999154 D(8,16,10,17) = 3.141573 179.998898 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141576 179.999063 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000020 -0.001171 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141577 179.999104 D(10,16,8,30) = 0.000015 0.000878 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141614 180.001243 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000015 -0.000862 D(12,18,9,15) = 3.141612 180.001104 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141612 180.001092 D(13,7,15,17) = -0.000025 -0.001443 D(13,19,11,17) = -0.000029 -0.001643 D(13,19,11,33) = 3.141573 179.998852 D(14,4,2,24) = 3.141607 180.000834 D(14,8,16,18) = -0.000017 -0.000961 D(14,20,12,18) = -0.000016 -0.000903 D(14,20,12,34) = 3.141608 180.000885 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000018 0.001027 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000015 0.000831 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000021 0.001188 D(16,18,9,31) = 3.141578 179.999189 D(16,18,12,20) = 0.000019 0.001113 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000018 -0.001037 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141607 180.000813 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141609 180.000926 D(19,13,7,29) = 3.141576 179.999022 D(19,21,5,27) = 3.141540 179.996976 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141576 179.999024 D(21,5,1,23) = 3.141555 179.997836 D(21,19,11,33) = 0.000022 0.001243 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000025 0.001458 D(23,1,3,25) = 0.000018 0.001019 D(23,1,5,27) = 0.000034 0.001952 D(24,2,4,26) = 0.000016 0.000907 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00044 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49785 -0.00000 -0.00962 119.48823 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01329 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01557 118.90910 B(3,1,5) 118.98147 -0.00000 -0.01102 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21582 -0.00001 -0.02821 123.18762 B(3,13,19) 117.04332 0.00001 0.02541 117.06873 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21581 -0.00001 -0.02820 123.18761 B(4,14,20) 117.04333 0.00001 0.02541 117.06874 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40604 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91219 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74086 0.00000 0.00279 119.74365 B(7,15,9) 122.19599 -0.00000 -0.02145 122.17454 B(7,15,17) 118.69161 0.00000 0.01078 118.70238 B(8,14,20) 119.74087 0.00000 0.00279 119.74365 B(8,16,10) 122.19600 -0.00000 -0.02147 122.17454 B(8,16,18) 118.69160 0.00000 0.01079 118.70239 B(9,15,17) 119.11240 0.00000 0.01068 119.12308 B(9,18,12) 122.10423 -0.00000 -0.01606 122.08817 B(9,18,16) 118.93337 0.00000 0.01033 118.94370 B(10,16,18) 119.11240 0.00000 0.01067 119.12307 B(10,17,11) 122.10423 -0.00000 -0.01607 122.08816 B(10,17,15) 118.93337 0.00000 0.01033 118.94370 B(11,17,15) 118.96241 0.00000 0.00574 118.96814 B(11,19,13) 119.43646 0.00000 0.02162 119.45808 B(11,19,21) 118.60840 -0.00000 -0.01206 118.59634 B(12,18,16) 118.96240 0.00000 0.00573 118.96813 B(12,20,14) 119.43645 0.00000 0.02163 119.45808 B(12,20,22) 118.60840 -0.00000 -0.01205 118.59635 B(13,3,25) 119.14330 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01806 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00957 121.94558 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01808 121.53157 B(14,8,30) 119.53082 0.00000 0.02195 119.55277 B(14,20,22) 121.95514 -0.00000 -0.00958 121.94557 B(15,7,29) 118.91954 0.00000 -0.00388 118.91566 B(15,9,18) 121.95423 -0.00000 -0.02100 121.93323 B(15,9,31) 119.11917 0.00000 0.01006 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93323 B(16,10,32) 119.11917 0.00000 0.01006 119.12923 B(17,10,32) 118.92659 0.00000 0.01095 118.93754 B(17,11,19) 121.61904 -0.00000 -0.02287 121.59616 B(17,11,33) 120.39393 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01094 118.93754 B(18,12,20) 121.61903 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39393 0.00000 -0.00333 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01323 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00227 116.47608 B(22,6,28) 116.47380 -0.00000 0.00227 116.47608 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00085 -0.00000 -0.00085 -0.00000 D(1,5,21,19) 0.00100 -0.00000 -0.00241 -0.00141 D(2,4,14,8) 180.00083 -0.00000 -0.00083 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00112 -0.00112 D(2,6,22,20) -0.00088 0.00000 0.00187 0.00100 D(3,1,5,21) -0.00198 0.00000 0.00483 0.00285 D(3,1,5,27) 180.00213 -0.00000 -0.00591 179.99623 D(3,13,7,15) 180.00097 -0.00000 -0.00097 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00129 0.00129 D(3,13,19,11) 180.00000 -0.00000 -0.00108 179.99892 D(3,13,19,21) -0.00187 0.00000 0.00390 0.00203 D(4,2,6,22) 0.00089 -0.00000 -0.00195 -0.00106 D(4,2,6,28) 180.00099 -0.00000 -0.00218 179.99880 D(4,14,8,16) 180.00108 -0.00000 -0.00221 179.99887 D(4,14,8,30) -0.00000 0.00000 0.00088 0.00088 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00109 0.00109 D(5,1,3,13) 0.00091 -0.00000 -0.00257 -0.00166 D(5,1,3,25) 180.00083 -0.00000 -0.00201 179.99882 D(5,21,19,11) 179.99850 0.00000 0.00353 180.00203 D(5,21,19,13) 0.00095 -0.00000 -0.00201 -0.00106 D(6,2,4,14) -0.00000 0.00000 0.00109 0.00109 D(6,2,4,26) 180.00000 0.00000 0.00130 180.00130 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00081 -0.00000 -0.00183 -0.00102 D(7,13,3,25) 0.00000 -0.00000 -0.00118 -0.00118 D(7,13,19,11) 0.00091 -0.00000 -0.00186 -0.00095 D(7,13,19,21) 179.99843 0.00000 0.00372 180.00216 D(7,15,9,18) 179.99883 0.00000 0.00268 180.00151 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00100 -0.00100 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 179.99915 0.00000 0.00085 180.00000 D(8,16,10,17) 179.99890 0.00000 0.00208 180.00097 D(8,16,10,32) 0.00000 -0.00000 -0.00094 -0.00094 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 179.99906 0.00000 0.00094 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00102 -0.00102 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 -0.00116 179.99884 D(9,18,12,34) -0.00117 0.00000 0.00117 0.00000 D(9,18,16,10) 0.00000 -0.00000 0.00000 0.00000 D(10,16,8,14) 179.99910 0.00000 0.00180 180.00090 D(10,16,8,30) 0.00088 -0.00000 -0.00198 -0.00110 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00124 -0.00000 -0.00220 179.99905 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 -0.00000 -0.00091 179.99909 D(11,17,10,32) -0.00086 0.00000 0.00186 0.00100 D(12,18,9,15) 180.00110 -0.00000 -0.00195 179.99915 D(12,18,9,31) -0.00000 0.00000 0.00117 0.00117 D(13,3,1,23) 180.00109 -0.00000 -0.00279 179.99830 D(13,7,15,17) -0.00144 0.00000 0.00265 0.00120 D(13,19,11,17) -0.00164 0.00000 0.00325 0.00160 D(13,19,11,33) 179.99885 0.00000 0.00251 180.00137 D(14,4,2,24) 180.00083 -0.00000 -0.00183 179.99900 D(14,8,16,18) -0.00096 0.00000 0.00196 0.00100 D(14,20,12,18) -0.00090 0.00000 0.00209 0.00119 D(14,20,12,34) 180.00089 -0.00000 -0.00089 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00104 -0.00104 D(15,17,10,16) 0.00103 -0.00000 -0.00204 -0.00101 D(15,17,10,32) 180.00000 0.00000 0.00089 180.00089 D(15,17,11,19) 0.00083 -0.00000 -0.00168 -0.00085 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00119 -0.00000 -0.00119 -0.00000 D(16,18,9,31) 179.99919 0.00000 0.00179 180.00098 D(16,18,12,20) 0.00111 -0.00000 -0.00208 -0.00097 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00104 0.00000 0.00191 0.00087 D(17,11,19,21) 180.00000 -0.00000 -0.00140 179.99860 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00090 0.00090 D(17,15,9,31) 180.00000 -0.00000 -0.00113 179.99887 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00081 -0.00000 -0.00181 179.99900 D(18,16,10,32) 180.00000 -0.00000 -0.00104 179.99896 D(19,13,3,25) 180.00093 -0.00000 -0.00197 179.99896 D(19,13,7,29) 179.99902 0.00000 0.00214 180.00116 D(19,21,5,27) 179.99698 0.00000 0.00809 180.00507 D(20,14,4,26) 180.00000 -0.00000 -0.00132 179.99868 D(20,14,8,30) 180.00000 0.00000 0.00121 180.00121 D(20,22,6,28) 179.99902 0.00000 0.00210 180.00112 D(21,5,1,23) 179.99784 0.00000 0.00505 180.00288 D(21,19,11,33) 0.00124 -0.00000 -0.00288 -0.00164 D(22,6,2,24) 180.00000 0.00000 0.00098 180.00098 D(22,20,12,34) 0.00146 -0.00000 -0.00271 -0.00125 D(23,1,3,25) 0.00102 -0.00000 -0.00223 -0.00121 D(23,1,5,27) 0.00195 -0.00000 -0.00569 -0.00374 D(24,2,4,26) 0.00091 -0.00000 -0.00091 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00084 0.00084 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809188769 -0.4092177792 -0.3939388369 C 6.0809183160 0.4092102893 0.3939573729 C -4.9589523077 -1.1376764796 -0.6378507311 C 4.9589524126 1.1376755496 0.6378529140 C -5.9465607677 0.9183610989 0.1340281472 C 5.9465588589 -0.9183801544 -0.1339802775 C -2.4839112436 -1.2395410747 -0.5832092939 C 2.4839107882 1.2395352858 0.5832243680 C -0.0227598712 -1.3091363834 -0.5164134479 C 0.0227608269 1.3091483441 0.5163833375 C -2.4369962039 1.3828230306 0.4512372962 C 2.4369958226 -1.3828257154 -0.4512303490 C -3.6748243113 -0.5670289776 -0.3639828149 C 3.6748243060 0.5670277474 0.3639856784 C -1.2343960352 -0.6419177620 -0.3000514692 C 1.2343965685 0.6419229350 0.3000382547 C -1.2120265960 0.7123682315 0.2341106472 C 1.2120268435 -0.7123643316 -0.2341208859 C -3.6519561640 0.7831006636 0.1685438576 C 3.6519566212 -0.7830952697 -0.1685577947 N -4.8113664786 1.4951894592 0.4046082996 N 4.8113652682 -1.4952011130 -0.4045789200 H -7.0698808486 -0.8068369291 -0.5884013757 H 7.0698818864 0.8068452427 0.5883794962 H -5.0150955215 -2.1453577021 -1.0368211830 H 5.0150966066 2.1453663558 1.0367993324 H -6.8452670497 1.5005747986 0.3288289122 H 6.8452675339 -1.5005688343 -0.3288448131 H -2.5046307122 -2.2493370986 -0.9816583714 H 2.5046311775 2.2493408898 0.9816497297 H -0.0393175712 -2.3185899042 -0.9145410986 H 0.0393172808 2.3185899622 0.9145421958 H -2.4472338850 2.3912581806 0.8479688232 H 2.4472333263 -2.3912625558 -0.8479570003 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939556484 -0.408954874808 -0.393843744003 C 6.080939420035 0.408955855706 0.393842670135 C -4.958979263805 -1.137612056263 -0.637827006750 C 4.958978645332 1.137609656155 0.637833520522 C -5.946693952206 0.918394796558 0.133964455561 C 5.946695143437 -0.918384596898 -0.133989006357 C -2.483844161237 -1.239607340292 -0.583249716978 C 2.483845107175 1.239617070962 0.583224160984 C -0.022681466890 -1.309088754135 -0.516360463885 C 0.022680734764 1.309081075477 0.516379078843 C -2.436999046720 1.382630791899 0.451161233889 C 2.436999826433 -1.382625252016 -0.451175708853 C -3.674782914993 -0.567378228696 -0.364115808291 C 3.674783027609 0.567380557257 0.364109512582 C -1.234391305862 -0.642205114677 -0.300147759065 C 1.234391207518 0.642203977419 0.300150087036 C -1.212112501215 0.712470782848 0.234157687882 C 1.212112451088 -0.712471993220 -0.234155205470 C -3.652119267973 0.783159123622 0.168593832785 C 3.652119196390 -0.783161501116 -0.168587764880 N -4.811221310755 1.495114178118 0.404556156696 N 4.811222479947 -1.495105952963 -0.404576634076 H -7.069723196535 -0.806935336840 -0.588396234408 H 7.069721475616 0.806921580533 0.588433238605 H -5.015647814320 -2.145321566711 -1.036815958737 H 5.015646294322 2.145312899078 1.036838056303 H -6.845275757524 1.500748840489 0.328925315730 H 6.845275482770 -1.500754994468 -0.328907681275 H -2.504770727037 -2.249477790778 -0.981720771830 H 2.504771079741 2.249481358694 0.981710119708 H -0.039154879171 -2.318589477383 -0.914532805122 H 0.039154888349 2.318589209821 0.914532014912 H -2.447480416472 2.391158575565 0.847898416332 H 2.447481078672 -2.391155498935 -0.847907288523 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:48:17 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405114 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183490 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924552 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475545 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343425 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458138 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961683 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238124 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546338 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612463 -4.90661e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341794 -1.07293e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705285 -3.63491e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952577 -2.47292e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958784 -6.20730e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960796 -2.01226e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960796 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267835548 Two-Electron Energy = 1901.0678369337244931 DFT Exchange-Correlation Energy = -102.8686922831109314 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196080780 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:49:10 2023 Module time: user time = 199.31 seconds = 3.32 minutes system time = 4.68 seconds = 0.08 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 7266.18 seconds = 121.10 minutes system time = 148.50 seconds = 2.48 minutes total time = 1941 seconds = 32.35 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:49:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931776146 0.029149175044 0.010945019878 2 0.013931992690 -0.029149012002 -0.010945487361 3 0.038897043290 -0.008764291583 -0.001961941102 4 -0.038896982675 0.008764171382 0.001962271121 5 -0.059546910389 -0.014778191534 -0.008099511437 6 0.059547403307 0.014778169837 0.008099359676 7 0.010417193153 -0.006575713254 -0.002190701379 8 -0.010417180542 0.006575692889 0.002190537517 9 -0.000047426619 -0.006447631867 -0.002540869223 10 0.000047059442 0.006447656425 0.002540827671 11 0.010869146644 0.001240370742 0.000904285495 12 -0.010868609239 -0.001240272051 -0.000904521264 13 -0.023390879503 0.030943617916 0.011289633130 14 0.023390799722 -0.030943782987 -0.011289889964 15 -0.004067047967 0.032753310891 0.012742173496 16 0.004066977531 -0.032753622567 -0.012742274245 17 -0.003172706266 -0.030825681331 -0.012260220007 18 0.003172690585 0.030825490992 0.012260263344 19 0.007458423001 -0.018424629526 -0.006969368217 20 -0.007458620339 0.018424070759 0.006969742817 21 0.047727682667 -0.011637229125 -0.002755322297 22 -0.047728171313 0.011637317830 0.002755229543 23 0.001182911920 0.000993789559 0.000436700794 24 -0.001182942586 -0.000993861686 -0.000436588808 25 -0.002021271639 0.000623932565 0.000168299187 26 0.002021308854 -0.000623707741 -0.000168237338 27 -0.002352342826 -0.006380271285 -0.002602423732 28 0.002352226899 0.006380331327 0.002602638257 29 -0.000504752676 -0.000201016607 -0.000098478806 30 0.000504758968 0.000201410078 0.000098628634 31 -0.000247975012 -0.000755219019 -0.000306871138 32 0.000247975126 0.000755400864 0.000306966044 33 0.001996948803 0.001066109271 0.000496289185 34 -0.001996946766 -0.001065884169 -0.000496159514 *** tstop() called on red465.cluster.local at Wed Feb 15 19:49:28 2023 Module time: user time = 66.42 seconds = 1.11 minutes system time = 1.71 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 7332.61 seconds = 122.21 minutes system time = 150.21 seconds = 2.50 minutes total time = 1959 seconds = 32.65 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43049 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12216 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04937 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97755 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51467 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08966 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719358696 -0.4024799658 -0.3909504827 C 6.0719356594 0.4024790477 0.3909518256 C -4.9416715765 -1.1359136292 -0.6364972563 C 4.9416714347 1.1359127687 0.6364986595 C -5.9451897262 0.9113971345 0.1312917855 C 5.9451896608 -0.9113973872 -0.1312919211 C -2.4779874090 -1.2440163215 -0.5847466414 C 2.4779876460 1.2440159366 0.5847479242 C -0.0217377399 -1.3133296234 -0.5180065790 C 0.0217380850 1.3133302746 0.5180065975 C -2.4325604401 1.3892815181 0.4539541295 C 2.4325602318 -1.3892808436 -0.4539549615 C -3.6761520788 -0.5606749567 -0.3615258576 C 3.6761520427 0.5606746579 0.3615264415 C -1.2354485519 -0.6393056792 -0.2990494472 C 1.2354487782 0.6393063647 0.2990497669 C -1.2145714774 0.7096626047 0.2329579683 C 1.2145715484 -0.7096616297 -0.2329580815 C -3.6544844744 0.7854208279 0.1693792048 C 3.6544844719 -0.7854201649 -0.1693808534 N -4.7977197779 1.4923053238 0.4039750914 N 4.7977196343 -1.4923049693 -0.4039769370 H -7.0509543705 -0.8224169462 -0.5937981629 H 7.0509541717 0.8224160514 0.5937993142 H -5.0153068583 -2.1413934498 -1.0352618368 H 5.0153068378 2.1413918119 1.0352647818 H -6.8299315391 1.5053410610 0.3313062104 H 6.8299314782 -1.5053398254 -0.3313104263 H -2.5022745680 -2.2524578358 -0.9827888172 H 2.5022751611 2.2524568011 0.9827906461 H -0.0384335821 -2.3213740245 -0.9156021540 H 0.0384339136 2.3213742611 0.9156020524 H -2.4358490370 2.3967028568 0.8505388490 H 2.4358483214 -2.3967020503 -0.8505408329 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935869577 -0.402479965765 -0.390950482672 C 6.071935659368 0.402479047721 0.390951825623 C -4.941671576517 -1.135913629239 -0.636497256297 C 4.941671434719 1.135912768731 0.636498659512 C -5.945189726239 0.911397134546 0.131291785511 C 5.945189660783 -0.911397387198 -0.131291921129 C -2.477987409020 -1.244016321530 -0.584746641378 C 2.477987646011 1.244015936637 0.584747924181 C -0.021737739939 -1.313329623437 -0.518006579022 C 0.021738084960 1.313330274564 0.518006597459 C -2.432560440081 1.389281518132 0.453954129484 C 2.432560231796 -1.389280843633 -0.453954961475 C -3.676152078785 -0.560674956691 -0.361525857572 C 3.676152042683 0.560674657920 0.361526441531 C -1.235448551924 -0.639305679245 -0.299049447177 C 1.235448778180 0.639306364744 0.299049766947 C -1.214571477428 0.709662604670 0.232957968278 C 1.214571548421 -0.709661629709 -0.232958081485 C -3.654484474400 0.785420827863 0.169379204835 C 3.654484471859 -0.785420164931 -0.169380853372 N -4.797719777898 1.492305323846 0.403975091434 N 4.797719634321 -1.492304969253 -0.403976937000 H -7.050954370520 -0.822416946187 -0.593798162948 H 7.050954171730 0.822416051412 0.593799314229 H -5.015306858250 -2.141393449828 -1.035261836784 H 5.015306837813 2.141391811912 1.035264781755 H -6.829931539141 1.505341061013 0.331306210418 H 6.829931478191 -1.505339825391 -0.331310426291 H -2.502274568001 -2.252457835791 -0.982788817196 H 2.502275161087 2.252456801057 0.982790646070 H -0.038433582105 -2.321374024550 -0.915602153976 H 0.038433913592 2.321374261107 0.915602052377 H -2.435849037046 2.396702856824 0.850538849047 H 2.435848321358 -2.396702050321 -0.850540832917 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:49:30 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935869577 -0.402479965765 -0.390950482672 12.000000000000 C 6.071935659368 0.402479047721 0.390951825623 12.000000000000 C -4.941671576517 -1.135913629239 -0.636497256297 12.000000000000 C 4.941671434719 1.135912768731 0.636498659512 12.000000000000 C -5.945189726239 0.911397134546 0.131291785511 12.000000000000 C 5.945189660783 -0.911397387198 -0.131291921129 12.000000000000 C -2.477987409020 -1.244016321530 -0.584746641378 12.000000000000 C 2.477987646011 1.244015936637 0.584747924181 12.000000000000 C -0.021737739939 -1.313329623437 -0.518006579022 12.000000000000 C 0.021738084960 1.313330274564 0.518006597459 12.000000000000 C -2.432560440081 1.389281518132 0.453954129484 12.000000000000 C 2.432560231796 -1.389280843633 -0.453954961475 12.000000000000 C -3.676152078785 -0.560674956691 -0.361525857572 12.000000000000 C 3.676152042683 0.560674657920 0.361526441531 12.000000000000 C -1.235448551924 -0.639305679245 -0.299049447177 12.000000000000 C 1.235448778180 0.639306364744 0.299049766947 12.000000000000 C -1.214571477428 0.709662604670 0.232957968278 12.000000000000 C 1.214571548421 -0.709661629709 -0.232958081485 12.000000000000 C -3.654484474400 0.785420827863 0.169379204835 12.000000000000 C 3.654484471859 -0.785420164931 -0.169380853372 12.000000000000 N -4.797719777898 1.492305323846 0.403975091434 14.003074004430 N 4.797719634321 -1.492304969253 -0.403976937000 14.003074004430 H -7.050954370520 -0.822416946187 -0.593798162948 1.007825032230 H 7.050954171730 0.822416051412 0.593799314229 1.007825032230 H -5.015306858250 -2.141393449828 -1.035261836784 1.007825032230 H 5.015306837813 2.141391811912 1.035264781755 1.007825032230 H -6.829931539141 1.505341061013 0.331306210418 1.007825032230 H 6.829931478191 -1.505339825391 -0.331310426291 1.007825032230 H -2.502274568001 -2.252457835791 -0.982788817196 1.007825032230 H 2.502275161087 2.252456801057 0.982790646070 1.007825032230 H -0.038433582105 -2.321374024550 -0.915602153976 1.007825032230 H 0.038433913592 2.321374261107 0.915602052377 1.007825032230 H -2.435849037046 2.396702856824 0.850538849047 1.007825032230 H 2.435848321358 -2.396702050321 -0.850540832917 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26951 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666252428575035 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699007 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.493 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778051890E-05. Reciprocal condition number of the overlap matrix is 8.2336423228E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829273099813 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134790849 -1.73386e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276574349 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025469204 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612284435 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592322053 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746280588 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793441288 -4.71607e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798295216 -4.85393e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798754488 -4.59272e-09 7.74471e-08 DIIS @DF-RKS iter 10: -879.06931798821643 -6.71548e-10 1.81176e-08 DIIS @DF-RKS iter 11: -879.06931798824905 -3.26281e-11 8.37514e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798824905 => Energetics <= Nuclear Repulsion Energy = 1506.6662524285750351 One-Electron Energy = -4179.4616819160119121 Two-Electron Energy = 1896.5642925328938873 DFT Exchange-Correlation Energy = -102.8381810337057374 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179882489403 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000002 0.0000004 0.0000002 Dipole Y : 0.0000057 0.0000128 0.0000186 Dipole Z : 0.0000075 0.0000001 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:50:14 2023 Module time: user time = 167.51 seconds = 2.79 minutes system time = 3.48 seconds = 0.06 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 7505.60 seconds = 125.09 minutes system time = 153.80 seconds = 2.56 minutes total time = 2005 seconds = 33.42 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:50:14 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935869577 -0.402479965765 -0.390950482672 12.000000000000 C 6.071935659368 0.402479047721 0.390951825623 12.000000000000 C -4.941671576517 -1.135913629239 -0.636497256297 12.000000000000 C 4.941671434719 1.135912768731 0.636498659512 12.000000000000 C -5.945189726239 0.911397134546 0.131291785511 12.000000000000 C 5.945189660783 -0.911397387198 -0.131291921129 12.000000000000 C -2.477987409020 -1.244016321530 -0.584746641378 12.000000000000 C 2.477987646011 1.244015936637 0.584747924181 12.000000000000 C -0.021737739939 -1.313329623437 -0.518006579022 12.000000000000 C 0.021738084960 1.313330274564 0.518006597459 12.000000000000 C -2.432560440081 1.389281518132 0.453954129484 12.000000000000 C 2.432560231796 -1.389280843633 -0.453954961475 12.000000000000 C -3.676152078785 -0.560674956691 -0.361525857572 12.000000000000 C 3.676152042683 0.560674657920 0.361526441531 12.000000000000 C -1.235448551924 -0.639305679245 -0.299049447177 12.000000000000 C 1.235448778180 0.639306364744 0.299049766947 12.000000000000 C -1.214571477428 0.709662604670 0.232957968278 12.000000000000 C 1.214571548421 -0.709661629709 -0.232958081485 12.000000000000 C -3.654484474400 0.785420827863 0.169379204835 12.000000000000 C 3.654484471859 -0.785420164931 -0.169380853372 12.000000000000 N -4.797719777898 1.492305323846 0.403975091434 14.003074004430 N 4.797719634321 -1.492304969253 -0.403976937000 14.003074004430 H -7.050954370520 -0.822416946187 -0.593798162948 1.007825032230 H 7.050954171730 0.822416051412 0.593799314229 1.007825032230 H -5.015306858250 -2.141393449828 -1.035261836784 1.007825032230 H 5.015306837813 2.141391811912 1.035264781755 1.007825032230 H -6.829931539141 1.505341061013 0.331306210418 1.007825032230 H 6.829931478191 -1.505339825391 -0.331310426291 1.007825032230 H -2.502274568001 -2.252457835791 -0.982788817196 1.007825032230 H 2.502275161087 2.252456801057 0.982790646070 1.007825032230 H -0.038433582105 -2.321374024550 -0.915602153976 1.007825032230 H 0.038433913592 2.321374261107 0.915602052377 1.007825032230 H -2.435849037046 2.396702856824 0.850538849047 1.007825032230 H 2.435848321358 -2.396702050321 -0.850540832917 1.007825032230 Nuclear repulsion = 1506.666252428575035 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699007 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154605009 0.011046098818 0.004267315277 2 0.002154554407 -0.011046149283 -0.004267293136 3 0.013043508194 -0.003799136351 -0.000996779008 4 -0.013043529642 0.003799182814 0.000996662957 5 -0.010166095728 -0.009697836041 -0.004207718237 6 0.010166130870 0.009697661978 0.004208082763 7 0.006407389494 -0.007516921715 -0.002714726574 8 -0.006407340884 0.007516865359 0.002714821707 9 0.000206201640 -0.006620156408 -0.002599016752 10 -0.000205923605 0.006620293674 0.002599106200 11 0.002647924582 0.005670860097 0.002334666110 12 -0.002647993613 -0.005670779252 -0.002334447399 13 -0.013478297528 0.007840204300 0.002571469576 14 0.013478327548 -0.007840289160 -0.002571416130 15 -0.003246403416 0.008134875576 0.003079113670 16 0.003246579466 -0.008135012570 -0.003079217425 17 -0.003099324170 -0.008133816310 -0.003321659162 18 0.003099133541 0.008133742810 0.003321593261 19 -0.010724005170 -0.001691944316 -0.001077198670 20 0.010723979347 0.001691767775 0.001076706417 21 0.015615049530 -0.000148317400 0.000539401658 22 -0.015615158856 0.000148462626 -0.000539299878 23 0.000405499751 -0.001874017670 -0.000722483827 24 -0.000405532004 0.001874025832 0.000722432714 25 -0.001732560074 0.000504659142 0.000132442387 26 0.001732561645 -0.000504671689 -0.000132403134 27 0.002719971342 -0.000120936252 0.000056356740 28 -0.002720015520 0.000121050392 -0.000056538012 29 -0.000110222410 0.000374012380 0.000143044854 30 0.000110216520 -0.000373987757 -0.000143062568 31 0.000008566933 0.000540527607 0.000213180893 32 -0.000008577407 -0.000540442825 -0.000213151869 33 0.000483770766 -0.000301026077 -0.000100041159 34 -0.000483780407 0.000301149855 0.000100055586 *** tstop() called on red465.cluster.local at Wed Feb 15 19:50:32 2023 Module time: user time = 66.24 seconds = 1.10 minutes system time = 1.69 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 7571.85 seconds = 126.20 minutes system time = 155.49 seconds = 2.59 minutes total time = 2023 seconds = 33.72 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429584 -0.76057691 -0.73878934 6.000000 12.000000 11.47429545 0.76057517 0.73879188 6.000000 12.000000 -9.33840588 -2.14656566 -1.20280549 6.000000 12.000000 9.33840561 2.14656404 1.20280815 6.000000 12.000000 -11.23478035 1.72229098 0.24810552 6.000000 12.000000 11.23478022 -1.72229145 -0.24810577 6.000000 12.000000 -4.68271755 -2.35085014 -1.10501100 6.000000 12.000000 4.68271799 2.35084942 1.10501343 6.000000 12.000000 -0.04107838 -2.48183330 -0.97889057 6.000000 12.000000 0.04107903 2.48183453 0.97889060 6.000000 12.000000 -4.59687302 2.62536158 0.85784898 6.000000 12.000000 4.59687262 -2.62536031 -0.85785055 6.000000 12.000000 -6.94692062 -1.05952211 -0.68318486 6.000000 12.000000 6.94692056 1.05952155 0.68318596 6.000000 12.000000 -2.33465941 -1.20811264 -0.56512155 6.000000 12.000000 2.33465983 1.20811394 0.56512216 6.000000 12.000000 -2.29520745 1.34106796 0.44022676 6.000000 12.000000 2.29520759 -1.34106612 -0.44022697 6.000000 12.000000 -6.90597479 1.48423026 0.32008031 6.000000 12.000000 6.90597478 -1.48422901 -0.32008342 7.000000 14.003074 -9.06637641 2.82004836 0.76340228 7.000000 14.003074 9.06637614 -2.82004769 -0.76340577 1.000000 1.007825 -13.32437268 -1.55414279 -1.12211590 1.000000 1.007825 13.32437231 1.55414110 1.12211808 1.000000 1.007825 -9.47755640 -4.04664715 -1.95636134 1.000000 1.007825 9.47755636 4.04664405 1.95636690 1.000000 1.007825 -12.90670006 2.84468233 0.62607800 1.000000 1.007825 12.90669995 -2.84468000 -0.62608597 1.000000 1.007825 -4.72861362 -4.25652842 -1.85720170 1.000000 1.007825 4.72861474 4.25652646 1.85720516 1.000000 1.007825 -0.07262894 -4.38676114 -1.73023731 1.000000 1.007825 0.07262957 4.38676159 1.73023712 1.000000 1.007825 -4.60308756 4.52911200 1.60728548 1.000000 1.007825 4.60308621 -4.52911048 -1.60728923 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.277000 B(1,5,27) = 2.096753 120.135119 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430495 B(3,13,19) = 2.051209 117.525597 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430489 B(4,14,20) = 2.051209 117.525592 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821207 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557251 B(7,15,17) = 2.077804 119.049375 B(8,14,20) = 2.095162 120.043919 B(8,16,10) = 2.121575 121.557278 B(8,16,18) = 2.077803 119.049357 B(9,15,17) = 2.083807 119.393374 B(9,18,12) = 2.118116 121.359119 B(9,18,16) = 2.079144 119.126198 B(10,16,18) = 2.083807 119.393364 B(10,17,11) = 2.118117 121.359158 B(10,17,15) = 2.079144 119.126176 B(11,17,15) = 2.085924 119.514665 B(11,19,13) = 2.084626 119.440288 B(11,19,21) = 2.066304 118.390489 B(12,18,16) = 2.085925 119.514683 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390488 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169223 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169237 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480435 B(15,9,31) = 2.082797 119.335464 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078114 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41251 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02373 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19303 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18388 B(3,13,7) 122.43049 0.00023 0.83930 123.26979 B(3,13,19) 117.52560 -0.00020 -0.62781 116.89779 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90953 121.18389 B(4,14,8) 122.43049 0.00023 0.83931 123.26980 B(4,14,20) 117.52559 -0.00020 -0.62781 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88485 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88483 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83242 B(7,15,9) 121.55725 0.00017 0.63632 122.19357 B(7,15,17) 119.04937 -0.00010 -0.35590 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83241 B(8,16,10) 121.55728 0.00017 0.63628 122.19356 B(8,16,18) 119.04936 -0.00010 -0.35587 118.69348 B(9,15,17) 119.39337 -0.00007 -0.28042 119.11295 B(9,18,12) 121.35912 0.00019 0.68690 122.04602 B(9,18,16) 119.12620 -0.00004 -0.20494 118.92126 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68685 122.04600 B(10,17,15) 119.12618 -0.00004 -0.20491 118.92127 B(11,17,15) 119.51467 -0.00015 -0.48194 119.03273 B(11,19,13) 119.44029 -0.00003 -0.22862 119.21167 B(11,19,21) 118.39049 0.00013 0.30509 118.69558 B(12,18,16) 119.51468 -0.00015 -0.48196 119.03272 B(12,20,14) 119.44028 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30507 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07647 122.09275 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53190 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09276 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48533 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48535 121.96580 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93790 B(17,11,19) 121.07811 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93792 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35836 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821488702 -0.4064237678 -0.3928949089 C 6.0821485340 0.4064251532 0.3928965891 C -4.9584720972 -1.1368071765 -0.6374920359 C 4.9584711041 1.1368077133 0.6374933882 C -5.9486236777 0.9157150285 0.1328569662 C 5.9486246285 -0.9157126583 -0.1328580395 C -2.4829334211 -1.2413247527 -0.5838779664 C 2.4829327016 1.2413251826 0.5838745395 C -0.0215062749 -1.3099088691 -0.5166524309 C 0.0215063013 1.3099082209 0.5166487947 C -2.4381200301 1.3823559657 0.4510144941 C 2.4381209585 -1.3823564010 -0.4510161278 C -3.6768696444 -0.5682666067 -0.3645423561 C 3.6768691989 0.5682670048 0.3645418869 C -1.2349937798 -0.6433221299 -0.3006148709 C 1.2349935784 0.6433218820 0.3006119789 C -1.2139487701 0.7120241770 0.2339109638 C 1.2139490719 -0.7120246520 -0.2339135072 C -3.6573462048 0.7834318904 0.1684919370 C 3.6573467674 -0.7834326655 -0.1684892287 N -4.8125208476 1.4933128237 0.4038070263 N 4.8125221531 -1.4933121936 -0.4038066392 H -7.0681361551 -0.8107428027 -0.5898557900 H 7.0681353084 0.8107427445 0.5898632428 H -5.0234439381 -2.1435863997 -1.0364384229 H 5.0234422005 2.1435868423 1.0364396734 H -6.8416022751 1.5052443928 0.3308276415 H 6.8416032578 -1.5052458111 -0.3308176160 H -2.5067347417 -2.2503938797 -0.9821496816 H 2.5067334543 2.2503940435 0.9821457183 H -0.0374870930 -2.3188282879 -0.9145653762 H 0.0374870502 2.3188271121 0.9145614498 H -2.4488510342 2.3902392508 0.8474968655 H 2.4488525860 -2.3902403741 -0.8474981579 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148870230 -0.406423767768 -0.392894908895 C 6.082148533956 0.406425153167 0.392896589089 C -4.958472097199 -1.136807176494 -0.637492035900 C 4.958471104088 1.136807713301 0.637493388216 C -5.948623677662 0.915715028488 0.132856966188 C 5.948624628545 -0.915712658277 -0.132858039520 C -2.482933421069 -1.241324752694 -0.583877966354 C 2.482932701579 1.241325182620 0.583874539537 C -0.021506274864 -1.309908869136 -0.516652430911 C 0.021506301327 1.309908220909 0.516648794671 C -2.438120030083 1.382355965736 0.451014494144 C 2.438120958463 -1.382356400969 -0.451016127768 C -3.676869644418 -0.568266606689 -0.364542356084 C 3.676869198879 0.568267004762 0.364541886895 C -1.234993779771 -0.643322129883 -0.300614870878 C 1.234993578423 0.643321881996 0.300611978893 C -1.213948770115 0.712024176974 0.233910963817 C 1.213949071884 -0.712024652045 -0.233913507247 C -3.657346204809 0.783431890365 0.168491936968 C 3.657346767438 -0.783432665521 -0.168489228739 N -4.812520847638 1.493312823710 0.403807026279 N 4.812522153063 -1.493312193561 -0.403806639170 H -7.068136155052 -0.810742802662 -0.589855790033 H 7.068135308440 0.810742744511 0.589863242803 H -5.023443938103 -2.143586399665 -1.036438422851 H 5.023442200472 2.143586842335 1.036439673389 H -6.841602275058 1.505244392836 0.330827641512 H 6.841603257819 -1.505245811112 -0.330817615992 H -2.506734741662 -2.250393879677 -0.982149681632 H 2.506733454304 2.250394043494 0.982145718309 H -0.037487092954 -2.318828287850 -0.914565376157 H 0.037487050163 2.318827112080 0.914561449815 H -2.448851034203 2.390239250773 0.847496865464 H 2.448852586046 -2.390240374055 -0.847498157859 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:50:34 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148870230 -0.406423767768 -0.392894908895 12.000000000000 C 6.082148533956 0.406425153167 0.392896589089 12.000000000000 C -4.958472097199 -1.136807176494 -0.637492035900 12.000000000000 C 4.958471104088 1.136807713301 0.637493388216 12.000000000000 C -5.948623677662 0.915715028488 0.132856966188 12.000000000000 C 5.948624628545 -0.915712658277 -0.132858039520 12.000000000000 C -2.482933421069 -1.241324752694 -0.583877966354 12.000000000000 C 2.482932701579 1.241325182620 0.583874539537 12.000000000000 C -0.021506274864 -1.309908869136 -0.516652430911 12.000000000000 C 0.021506301327 1.309908220909 0.516648794671 12.000000000000 C -2.438120030083 1.382355965736 0.451014494144 12.000000000000 C 2.438120958463 -1.382356400969 -0.451016127768 12.000000000000 C -3.676869644418 -0.568266606689 -0.364542356084 12.000000000000 C 3.676869198879 0.568267004762 0.364541886895 12.000000000000 C -1.234993779771 -0.643322129883 -0.300614870878 12.000000000000 C 1.234993578423 0.643321881996 0.300611978893 12.000000000000 C -1.213948770115 0.712024176974 0.233910963817 12.000000000000 C 1.213949071884 -0.712024652045 -0.233913507247 12.000000000000 C -3.657346204809 0.783431890365 0.168491936968 12.000000000000 C 3.657346767438 -0.783432665521 -0.168489228739 12.000000000000 N -4.812520847638 1.493312823710 0.403807026279 14.003074004430 N 4.812522153063 -1.493312193561 -0.403806639170 14.003074004430 H -7.068136155052 -0.810742802662 -0.589855790033 1.007825032230 H 7.068135308440 0.810742744511 0.589863242803 1.007825032230 H -5.023443938103 -2.143586399665 -1.036438422851 1.007825032230 H 5.023442200472 2.143586842335 1.036439673389 1.007825032230 H -6.841602275058 1.505244392836 0.330827641512 1.007825032230 H 6.841603257819 -1.505245811112 -0.330817615992 1.007825032230 H -2.506734741662 -2.250393879677 -0.982149681632 1.007825032230 H 2.506733454304 2.250394043494 0.982145718309 1.007825032230 H -0.037487092954 -2.318828287850 -0.914565376157 1.007825032230 H 0.037487050163 2.318827112080 0.914561449815 1.007825032230 H -2.448851034203 2.390239250773 0.847496865464 1.007825032230 H 2.448852586046 -2.390240374055 -0.847498157859 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88780 B = 118.55788 C = 108.87377 [MHz] Nuclear repulsion = 1505.230810654127026 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.479 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523405904E-05. Reciprocal condition number of the overlap matrix is 8.0510411052E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06955033057829 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065036208 -1.31032e-03 3.42488e-05 DIIS @DF-RKS iter 2: -879.07072510929663 1.35541e-04 5.10296e-05 DIIS @DF-RKS iter 3: -879.07098929053836 -2.64181e-04 8.26112e-06 DIIS @DF-RKS iter 4: -879.07099614816525 -6.85763e-06 2.69654e-06 DIIS @DF-RKS iter 5: -879.07099692215741 -7.73992e-07 7.73847e-07 DIIS @DF-RKS iter 6: -879.07099699265950 -7.05021e-08 4.62591e-07 DIIS @DF-RKS iter 7: -879.07099701551022 -2.28507e-08 1.78751e-07 DIIS @DF-RKS iter 8: -879.07099701915604 -3.64582e-09 4.82144e-08 DIIS @DF-RKS iter 9: -879.07099701939273 -2.36696e-10 2.25426e-08 DIIS @DF-RKS iter 10: -879.07099701944526 -5.25233e-11 1.03588e-08 DIIS @DF-RKS iter 11: -879.07099701945708 -1.18234e-11 4.69428e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651383 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990287 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372284 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687197 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804276 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993561 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167884 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275539 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376399 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589248 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327870 405A 3.340288 406A 3.346007 407A 3.356049 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445960 413A 3.454982 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874646 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095816 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099701945708 => Energetics <= Nuclear Repulsion Energy = 1505.2308106541270263 One-Electron Energy = -4176.5676409683337624 Two-Electron Energy = 1895.0982829122963267 DFT Exchange-Correlation Energy = -102.8324496175463310 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970194569678 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000163 0.0000155 -0.0000008 Dipole Y : -0.0000282 0.0000311 0.0000030 Dipole Z : 0.0000944 -0.0000895 0.0000050 Magnitude : 0.0000058 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:51:17 2023 Module time: user time = 166.49 seconds = 2.77 minutes system time = 3.16 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 7744.42 seconds = 129.07 minutes system time = 158.79 seconds = 2.65 minutes total time = 2068 seconds = 34.47 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:51:17 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148870230 -0.406423767768 -0.392894908895 12.000000000000 C 6.082148533956 0.406425153167 0.392896589089 12.000000000000 C -4.958472097199 -1.136807176494 -0.637492035900 12.000000000000 C 4.958471104088 1.136807713301 0.637493388216 12.000000000000 C -5.948623677662 0.915715028488 0.132856966188 12.000000000000 C 5.948624628545 -0.915712658277 -0.132858039520 12.000000000000 C -2.482933421069 -1.241324752694 -0.583877966354 12.000000000000 C 2.482932701579 1.241325182620 0.583874539537 12.000000000000 C -0.021506274864 -1.309908869136 -0.516652430911 12.000000000000 C 0.021506301327 1.309908220909 0.516648794671 12.000000000000 C -2.438120030083 1.382355965736 0.451014494144 12.000000000000 C 2.438120958463 -1.382356400969 -0.451016127768 12.000000000000 C -3.676869644418 -0.568266606689 -0.364542356084 12.000000000000 C 3.676869198879 0.568267004762 0.364541886895 12.000000000000 C -1.234993779771 -0.643322129883 -0.300614870878 12.000000000000 C 1.234993578423 0.643321881996 0.300611978893 12.000000000000 C -1.213948770115 0.712024176974 0.233910963817 12.000000000000 C 1.213949071884 -0.712024652045 -0.233913507247 12.000000000000 C -3.657346204809 0.783431890365 0.168491936968 12.000000000000 C 3.657346767438 -0.783432665521 -0.168489228739 12.000000000000 N -4.812520847638 1.493312823710 0.403807026279 14.003074004430 N 4.812522153063 -1.493312193561 -0.403806639170 14.003074004430 H -7.068136155052 -0.810742802662 -0.589855790033 1.007825032230 H 7.068135308440 0.810742744511 0.589863242803 1.007825032230 H -5.023443938103 -2.143586399665 -1.036438422851 1.007825032230 H 5.023442200472 2.143586842335 1.036439673389 1.007825032230 H -6.841602275058 1.505244392836 0.330827641512 1.007825032230 H 6.841603257819 -1.505245811112 -0.330817615992 1.007825032230 H -2.506734741662 -2.250393879677 -0.982149681632 1.007825032230 H 2.506733454304 2.250394043494 0.982145718309 1.007825032230 H -0.037487092954 -2.318828287850 -0.914565376157 1.007825032230 H 0.037487050163 2.318827112080 0.914561449815 1.007825032230 H -2.448851034203 2.390239250773 0.847496865464 1.007825032230 H 2.448852586046 -2.390240374055 -0.847498157859 1.007825032230 Nuclear repulsion = 1505.230810654127026 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000700983867 0.003730615252 0.001442408881 2 0.000700939576 -0.003730580221 -0.001442429246 3 0.002786575256 -0.000310336538 -0.000015387085 4 -0.002786671233 0.000310310882 0.000015627697 5 0.000006384468 -0.003598288022 -0.001418054943 6 -0.000006274914 0.003598866941 0.001416774715 7 0.002214915881 -0.001160845596 -0.000372439323 8 -0.002214793719 0.001161011260 0.000372243081 9 0.000100987640 -0.001025246840 -0.000399941127 10 -0.000100891421 0.001025208754 0.000399868887 11 0.002026605864 0.000879871681 0.000423603176 12 -0.002026554876 -0.000879662392 -0.000424043156 13 -0.002312478158 -0.000395073510 -0.000244347908 14 0.002312348356 0.000395299110 0.000244198072 15 -0.001043992473 -0.000104129222 -0.000080916295 16 0.001043872877 0.000104386785 0.000081149410 17 -0.000804576382 0.000038032420 -0.000015851062 18 0.000804560658 -0.000037770659 0.000015995634 19 -0.004952207695 0.001323042412 0.000332546610 20 0.004952262495 -0.001323267699 -0.000331273220 21 0.001242519335 -0.000748983115 -0.000247403356 22 -0.001242475449 0.000748948573 0.000247180551 23 0.000120965838 -0.000586729170 -0.000226273619 24 -0.000120968112 0.000586644385 0.000226466685 25 -0.000642680503 0.000263915056 0.000079208575 26 0.000642677697 -0.000264020319 -0.000079363315 27 0.000708082475 0.000711941880 0.000308019500 28 -0.000708109645 -0.000712218723 -0.000307365623 29 -0.000275194815 0.000392374397 0.000144027996 30 0.000275191531 -0.000392725503 -0.000144094100 31 -0.000018944454 0.000331414882 0.000129788162 32 0.000018922961 -0.000331733713 -0.000129900575 33 -0.000122073287 -0.000404798867 -0.000164021896 34 0.000122057667 0.000404525716 0.000163997612 *** tstop() called on red465.cluster.local at Wed Feb 15 19:51:36 2023 Module time: user time = 66.79 seconds = 1.11 minutes system time = 1.61 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 7811.22 seconds = 130.19 minutes system time = 160.40 seconds = 2.67 minutes total time = 2087 seconds = 34.78 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359562 -0.76802961 -0.74246377 6.000000 12.000000 11.49359498 0.76803223 0.74246695 6.000000 12.000000 -9.37015426 -2.14825422 -1.20468536 6.000000 12.000000 9.37015239 2.14825524 1.20468791 6.000000 12.000000 -11.24126957 1.73045061 0.25106328 6.000000 12.000000 11.24127137 -1.73044613 -0.25106531 6.000000 12.000000 -4.69206415 -2.34576382 -1.10336945 6.000000 12.000000 4.69206279 2.34576463 1.10336297 6.000000 12.000000 -0.04064097 -2.47536901 -0.97633160 6.000000 12.000000 0.04064102 2.47536779 0.97632472 6.000000 12.000000 -4.60737912 2.61227418 0.85229387 6.000000 12.000000 4.60738087 -2.61227501 -0.85229696 6.000000 12.000000 -6.94827663 -1.07386825 -0.68888521 6.000000 12.000000 6.94827579 1.07386901 0.68888433 6.000000 12.000000 -2.33380001 -1.21570264 -0.56807978 6.000000 12.000000 2.33379963 1.21570217 0.56807431 6.000000 12.000000 -2.29403071 1.34553069 0.44202766 6.000000 12.000000 2.29403128 -1.34553159 -0.44203247 6.000000 12.000000 -6.91138267 1.48047171 0.31840362 6.000000 12.000000 6.91138374 -1.48047318 -0.31839850 7.000000 14.003074 -9.09434638 2.82195226 0.76308469 7.000000 14.003074 9.09434884 -2.82195107 -0.76308396 1.000000 1.007825 -13.35684155 -1.53208186 -1.11466590 1.000000 1.007825 13.35683995 1.53208175 1.11467998 1.000000 1.007825 -9.49293325 -4.05079122 -1.95858477 1.000000 1.007825 9.49292997 4.05079206 1.95858713 1.000000 1.007825 -12.92875456 2.84449965 0.62517364 1.000000 1.007825 12.92875642 -2.84450233 -0.62515469 1.000000 1.007825 -4.73704213 -4.25262811 -1.85599391 1.000000 1.007825 4.73703970 4.25262842 1.85598642 1.000000 1.007825 -0.07084034 -4.38195040 -1.72827808 1.000000 1.007825 0.07084026 4.38194817 1.72827067 1.000000 1.007825 -4.62765778 4.51689756 1.60153697 1.000000 1.007825 4.62766071 -4.51689968 -1.60153941 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669266 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621918 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457094 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085597 119.495928 B(1,3,25) = 2.110819 120.941023 B(1,5,21) = 2.174971 124.616684 B(1,5,27) = 2.084570 119.437080 B(2,4,14) = 2.085598 119.495938 B(2,4,26) = 2.110819 120.941015 B(2,6,22) = 2.174971 124.616687 B(2,6,28) = 2.084570 119.437091 B(3,1,5) = 2.077151 119.012002 B(3,1,23) = 2.115058 121.183885 B(3,13,7) = 2.151464 123.269793 B(3,13,19) = 2.040251 116.897791 B(4,2,6) = 2.077151 119.012002 B(4,2,24) = 2.115058 121.183888 B(4,14,8) = 2.151464 123.269801 B(4,14,20) = 2.040251 116.897784 B(5,1,23) = 2.090976 119.804114 B(5,21,19) = 2.057479 117.884845 B(6,2,24) = 2.090976 119.804110 B(6,22,20) = 2.057478 117.884825 B(7,13,19) = 2.091470 119.832416 B(7,15,9) = 2.132680 122.193568 B(7,15,17) = 2.071592 118.693477 B(8,14,20) = 2.091470 119.832415 B(8,16,10) = 2.132680 122.193561 B(8,16,18) = 2.071592 118.693483 B(9,15,17) = 2.078913 119.112954 B(9,18,12) = 2.130105 122.046016 B(9,18,16) = 2.075568 118.921261 B(10,16,18) = 2.078913 119.112956 B(10,17,11) = 2.130105 122.046004 B(10,17,15) = 2.075568 118.921267 B(11,17,15) = 2.077513 119.032729 B(11,19,13) = 2.080636 119.211668 B(11,19,21) = 2.071629 118.695582 B(12,18,16) = 2.077513 119.032723 B(12,20,14) = 2.080636 119.211674 B(12,20,22) = 2.071628 118.695562 B(13,3,25) = 2.086769 119.563049 B(13,7,15) = 2.121132 121.531883 B(13,7,29) = 2.082964 119.345042 B(13,19,21) = 2.130920 122.092750 B(14,4,26) = 2.086769 119.563048 B(14,8,16) = 2.121132 121.531903 B(14,8,30) = 2.082964 119.345027 B(14,20,22) = 2.130921 122.092764 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965764 B(15,9,31) = 2.078623 119.096314 B(16,8,30) = 2.079090 119.123071 B(16,10,17) = 2.128705 121.965797 B(16,10,32) = 2.078623 119.096299 B(17,10,32) = 2.075858 118.937904 B(17,11,19) = 2.124028 121.697827 B(17,11,33) = 2.101880 120.428842 B(18,9,31) = 2.075858 118.937922 B(18,12,20) = 2.124027 121.697803 B(18,12,34) = 2.101880 120.428849 B(19,11,33) = 2.057278 117.873332 B(20,12,34) = 2.057278 117.873348 B(21,5,27) = 2.023644 115.946236 B(22,6,28) = 2.023643 115.946222 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41251 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03318 119.52910 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02676 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00725 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58994 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18388 0.00005 0.30953 121.49341 B(3,13,7) 123.26979 -0.00003 -0.00762 123.26217 B(3,13,19) 116.89779 0.00004 0.08351 116.98131 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30953 121.49341 B(4,14,8) 123.26980 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89778 0.00004 0.08351 116.98130 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88485 0.00001 0.04140 117.92625 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51462 B(6,22,20) 117.88483 0.00001 0.04141 117.92623 B(7,13,19) 119.83242 -0.00002 -0.07589 119.75653 B(7,15,9) 122.19357 -0.00000 0.02031 122.21388 B(7,15,17) 118.69348 -0.00000 -0.00997 118.68351 B(8,14,20) 119.83241 -0.00002 -0.07590 119.75652 B(8,16,10) 122.19356 -0.00000 0.02030 122.21386 B(8,16,18) 118.69348 -0.00000 -0.00997 118.68351 B(9,15,17) 119.11295 0.00000 -0.01034 119.10262 B(9,18,12) 122.04602 0.00001 0.05868 122.10470 B(9,18,16) 118.92126 0.00001 0.01065 118.93191 B(10,16,18) 119.11296 0.00000 -0.01034 119.10262 B(10,17,11) 122.04600 0.00001 0.05868 122.10469 B(10,17,15) 118.92127 0.00001 0.01065 118.93192 B(11,17,15) 119.03273 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21167 0.00006 0.16793 119.37960 B(11,19,21) 118.69558 -0.00002 -0.05662 118.63896 B(12,18,16) 119.03272 -0.00002 -0.06933 118.96339 B(12,20,14) 119.21167 0.00006 0.16793 119.37961 B(12,20,22) 118.69556 -0.00002 -0.05662 118.63894 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09275 -0.00004 -0.11131 121.98144 B(14,4,26) 119.56305 -0.00006 -0.34089 119.22216 B(14,8,16) 121.53190 -0.00000 0.03203 121.56393 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09276 -0.00004 -0.11131 121.98145 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96547 B(15,9,31) 119.09631 0.00001 0.01201 119.10833 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96580 -0.00001 -0.00033 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93790 0.00000 -0.01169 118.92621 B(17,11,19) 121.69783 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01346 120.41539 B(18,9,31) 118.93792 0.00000 -0.01172 118.92620 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93157 B(21,5,27) 115.94624 0.00010 0.45658 116.40282 B(22,6,28) 115.94622 0.00010 0.45659 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00097 0.00097 D(3,1,5,27) 180.00000 -0.00000 -0.00107 179.99893 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00091 0.00091 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 -0.00099 179.99901 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00087 180.00087 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00151 180.00151 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00094 180.00094 D(21,5,1,23) 180.00000 0.00000 0.00096 180.00096 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00108 -0.00108 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806503422 -0.4083703454 -0.3936127932 C 6.0806508504 0.4083749370 0.3936023526 C -4.9584275913 -1.1372804809 -0.6376808138 C 4.9584277456 1.1372831442 0.6376749204 C -5.9467052983 0.9178677664 0.1337813794 C 5.9467058215 -0.9178647734 -0.1337878153 C -2.4832550544 -1.2399180864 -0.5833244279 C 2.4832536486 1.2399084813 0.5833484923 C -0.0224871669 -1.3092995567 -0.5164340670 C 0.0224860414 1.3092896310 0.5164576349 C -2.4365594014 1.3824360888 0.4511060763 C 2.4365594727 -1.3824383309 -0.4511014258 C -3.6742695442 -0.5679536716 -0.3643202101 C 3.6742692940 0.5679524364 0.3643238589 C -1.2342673040 -0.6427901977 -0.3003659184 C 1.2342663764 0.6427824942 0.3003842077 C -1.2121254856 0.7126501628 0.2342403978 C 1.2121248806 -0.7126571671 -0.2342241298 C -3.6522943446 0.7834161746 0.1686628933 C 3.6522949284 -0.7834116754 -0.1686738302 N -4.8105842970 1.4948238915 0.4044688309 N 4.8105848980 -1.4948210966 -0.4044756080 H -7.0686502953 -0.8079108689 -0.5887823921 H 7.0686517344 0.8079254037 0.5887471401 H -5.0172369294 -2.1448934609 -1.0367155932 H 5.0172371053 2.1448972209 1.0367071876 H -6.8446838724 1.5014601639 0.3291919004 H 6.8446858468 -1.5014431453 -0.3292338489 H -2.5053693000 -2.2497358333 -0.9818309492 H 2.5053678700 2.2497290741 0.9818482034 H -0.0388699046 -2.3188115128 -0.9145968144 H 0.0388689269 2.3188026811 0.9146175516 H -2.4475398157 2.3910244976 0.8478572076 H 2.4475405065 -2.3910240462 -0.8478595979 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650342229 -0.408370345421 -0.393612793203 C 6.080650850375 0.408374936986 0.393602352601 C -4.958427591325 -1.137280480906 -0.637680813752 C 4.958427745646 1.137283144190 0.637674920436 C -5.946705298339 0.917867766415 0.133781379380 C 5.946705821450 -0.917864773420 -0.133787815343 C -2.483255054421 -1.239918086374 -0.583324427872 C 2.483253648632 1.239908481332 0.583348492339 C -0.022487166937 -1.309299556698 -0.516434066992 C 0.022486041355 1.309289630952 0.516457634852 C -2.436559401390 1.382436088790 0.451106076317 C 2.436559472719 -1.382438330939 -0.451101425824 C -3.674269544233 -0.567953671559 -0.364320210109 C 3.674269293988 0.567952436356 0.364323858898 C -1.234267304045 -0.642790197679 -0.300365918435 C 1.234266376413 0.642782494213 0.300384207708 C -1.212125485582 0.712650162832 0.234240397794 C 1.212124880649 -0.712657167095 -0.234224129760 C -3.652294344573 0.783416174558 0.168662893346 C 3.652294928437 -0.783411675384 -0.168673830236 N -4.810584296987 1.494823891470 0.404468830892 N 4.810584897962 -1.494821096566 -0.404475608027 H -7.068650295338 -0.807910868852 -0.588782392093 H 7.068651734367 0.807925403740 0.588747140104 H -5.017236929447 -2.144893460892 -1.036715593226 H 5.017237105309 2.144897220903 1.036707187622 H -6.844683872425 1.501460163859 0.329191900420 H 6.844685846845 -1.501443145276 -0.329233848910 H -2.505369300025 -2.249735833329 -0.981830949247 H 2.505367870014 2.249729074128 0.981848203382 H -0.038869904583 -2.318811512752 -0.914596814372 H 0.038868926870 2.318802681066 0.914617551637 H -2.447539815687 2.391024497589 0.847857207565 H 2.447540506536 -2.391024046237 -0.847859597891 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:51:38 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650342229 -0.408370345421 -0.393612793203 12.000000000000 C 6.080650850375 0.408374936986 0.393602352601 12.000000000000 C -4.958427591325 -1.137280480906 -0.637680813752 12.000000000000 C 4.958427745646 1.137283144190 0.637674920436 12.000000000000 C -5.946705298339 0.917867766415 0.133781379380 12.000000000000 C 5.946705821450 -0.917864773420 -0.133787815343 12.000000000000 C -2.483255054421 -1.239918086374 -0.583324427872 12.000000000000 C 2.483253648632 1.239908481332 0.583348492339 12.000000000000 C -0.022487166937 -1.309299556698 -0.516434066992 12.000000000000 C 0.022486041355 1.309289630952 0.516457634852 12.000000000000 C -2.436559401390 1.382436088790 0.451106076317 12.000000000000 C 2.436559472719 -1.382438330939 -0.451101425824 12.000000000000 C -3.674269544233 -0.567953671559 -0.364320210109 12.000000000000 C 3.674269293988 0.567952436356 0.364323858898 12.000000000000 C -1.234267304045 -0.642790197679 -0.300365918435 12.000000000000 C 1.234266376413 0.642782494213 0.300384207708 12.000000000000 C -1.212125485582 0.712650162832 0.234240397794 12.000000000000 C 1.212124880649 -0.712657167095 -0.234224129760 12.000000000000 C -3.652294344573 0.783416174558 0.168662893346 12.000000000000 C 3.652294928437 -0.783411675384 -0.168673830236 12.000000000000 N -4.810584296987 1.494823891470 0.404468830892 14.003074004430 N 4.810584897962 -1.494821096566 -0.404475608027 14.003074004430 H -7.068650295338 -0.807910868852 -0.588782392093 1.007825032230 H 7.068651734367 0.807925403740 0.588747140104 1.007825032230 H -5.017236929447 -2.144893460892 -1.036715593226 1.007825032230 H 5.017237105309 2.144897220903 1.036707187622 1.007825032230 H -6.844683872425 1.501460163859 0.329191900420 1.007825032230 H 6.844685846845 -1.501443145276 -0.329233848910 1.007825032230 H -2.505369300025 -2.249735833329 -0.981830949247 1.007825032230 H 2.505367870014 2.249729074128 0.981848203382 1.007825032230 H -0.038869904583 -2.318811512752 -0.914596814372 1.007825032230 H 0.038868926870 2.318802681066 0.914617551637 1.007825032230 H -2.447539815687 2.391024497589 0.847857207565 1.007825032230 H 2.447540506536 -2.391024046237 -0.847859597891 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33812 B = 118.64706 C = 108.94529 [MHz] Nuclear repulsion = 1505.439986327293582 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5085 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.484 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004367190E-05. Reciprocal condition number of the overlap matrix is 7.9692403763E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115086614010 -8.79071e+02 6.24052e-05 @DF-RKS iter 1: -879.07111740608616 3.34601e-05 1.01772e-05 DIIS @DF-RKS iter 2: -879.07108856516959 2.88409e-05 1.83539e-05 DIIS @DF-RKS iter 3: -879.07113083452577 -4.22694e-05 2.69652e-06 DIIS @DF-RKS iter 4: -879.07113158332709 -7.48801e-07 1.01965e-06 DIIS @DF-RKS iter 5: -879.07113169519255 -1.11865e-07 3.34073e-07 DIIS @DF-RKS iter 6: -879.07113170700916 -1.18166e-08 1.97938e-07 DIIS @DF-RKS iter 7: -879.07113171160654 -4.59738e-09 5.20664e-08 DIIS @DF-RKS iter 8: -879.07113171184733 -2.40789e-10 2.42351e-08 DIIS @DF-RKS iter 9: -879.07113171192032 -7.29869e-11 4.63568e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180803 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242626 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368902 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560717 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864051 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538015 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641169 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659234 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347147 407A 3.357983 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220201 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095720 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171192032 => Energetics <= Nuclear Repulsion Energy = 1505.4399863272935818 One-Electron Energy = -4176.9900469876656643 Two-Electron Energy = 1895.3110288685718388 DFT Exchange-Correlation Energy = -102.8320999201203847 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317119204296 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000171 -0.0000166 0.0000005 Dipole Y : 0.0001989 -0.0001853 0.0000135 Dipole Z : -0.0004737 0.0004597 -0.0000141 Magnitude : 0.0000195 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:52:15 2023 Module time: user time = 144.03 seconds = 2.40 minutes system time = 2.72 seconds = 0.05 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 7961.68 seconds = 132.69 minutes system time = 163.27 seconds = 2.72 minutes total time = 2126 seconds = 35.43 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:52:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650342229 -0.408370345421 -0.393612793203 12.000000000000 C 6.080650850375 0.408374936986 0.393602352601 12.000000000000 C -4.958427591325 -1.137280480906 -0.637680813752 12.000000000000 C 4.958427745646 1.137283144190 0.637674920436 12.000000000000 C -5.946705298339 0.917867766415 0.133781379380 12.000000000000 C 5.946705821450 -0.917864773420 -0.133787815343 12.000000000000 C -2.483255054421 -1.239918086374 -0.583324427872 12.000000000000 C 2.483253648632 1.239908481332 0.583348492339 12.000000000000 C -0.022487166937 -1.309299556698 -0.516434066992 12.000000000000 C 0.022486041355 1.309289630952 0.516457634852 12.000000000000 C -2.436559401390 1.382436088790 0.451106076317 12.000000000000 C 2.436559472719 -1.382438330939 -0.451101425824 12.000000000000 C -3.674269544233 -0.567953671559 -0.364320210109 12.000000000000 C 3.674269293988 0.567952436356 0.364323858898 12.000000000000 C -1.234267304045 -0.642790197679 -0.300365918435 12.000000000000 C 1.234266376413 0.642782494213 0.300384207708 12.000000000000 C -1.212125485582 0.712650162832 0.234240397794 12.000000000000 C 1.212124880649 -0.712657167095 -0.234224129760 12.000000000000 C -3.652294344573 0.783416174558 0.168662893346 12.000000000000 C 3.652294928437 -0.783411675384 -0.168673830236 12.000000000000 N -4.810584296987 1.494823891470 0.404468830892 14.003074004430 N 4.810584897962 -1.494821096566 -0.404475608027 14.003074004430 H -7.068650295338 -0.807910868852 -0.588782392093 1.007825032230 H 7.068651734367 0.807925403740 0.588747140104 1.007825032230 H -5.017236929447 -2.144893460892 -1.036715593226 1.007825032230 H 5.017237105309 2.144897220903 1.036707187622 1.007825032230 H -6.844683872425 1.501460163859 0.329191900420 1.007825032230 H 6.844685846845 -1.501443145276 -0.329233848910 1.007825032230 H -2.505369300025 -2.249735833329 -0.981830949247 1.007825032230 H 2.505367870014 2.249729074128 0.981848203382 1.007825032230 H -0.038869904583 -2.318811512752 -0.914596814372 1.007825032230 H 0.038868926870 2.318802681066 0.914617551637 1.007825032230 H -2.447539815687 2.391024497589 0.847857207565 1.007825032230 H 2.447540506536 -2.391024046237 -0.847859597891 1.007825032230 Nuclear repulsion = 1505.439986327293582 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5085 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165002601 0.000769343720 0.000295944612 2 0.000165030319 -0.000769709366 -0.000295080001 3 0.000389448561 0.000193419892 0.000090992097 4 -0.000389370454 -0.000193243565 -0.000091574782 5 -0.000432927954 -0.001030527379 -0.000418805188 6 0.000432783520 0.001029310577 0.000421980811 7 0.000323091671 0.000445657119 0.000188897262 8 -0.000323340792 -0.000446697564 -0.000186424383 9 0.000036351958 0.000295080334 0.000118621104 10 -0.000036565695 -0.000295550598 -0.000117749023 11 0.000598352080 -0.000456949209 -0.000156637772 12 -0.000598403417 0.000456277385 0.000157856908 13 0.000235351886 -0.001054603971 -0.000405779623 14 -0.000235279568 0.001054535940 0.000405863596 15 -0.000212280147 -0.000934363862 -0.000376981284 16 0.000212332342 0.000934893701 0.000375410331 17 -0.000190915443 0.000950757518 0.000368277477 18 0.000190911701 -0.000950890824 -0.000368127643 19 -0.000850547495 0.001088609853 0.000392817605 20 0.000850769639 -0.001086896846 -0.000396974392 21 0.000968841060 -0.000080879640 0.000005621552 22 -0.000968860845 0.000080294976 -0.000004363260 23 0.000098348236 -0.000141778086 -0.000052392388 24 -0.000098289999 0.000142100297 0.000051615760 25 -0.000167316043 -0.000033904810 -0.000019507733 26 0.000167321928 0.000033979906 0.000019619917 27 -0.000081069262 0.000175679781 0.000064565672 28 0.000081164707 -0.000174948752 -0.000066478404 29 -0.000139814470 -0.000020405432 -0.000013882704 30 0.000139845120 0.000020926760 0.000013215409 31 -0.000009917522 -0.000029464922 -0.000012095643 32 0.000009939456 0.000029734771 0.000011916806 33 -0.000090937956 0.000066886025 0.000022881012 34 0.000090955331 -0.000066674425 -0.000023241969 *** tstop() called on red465.cluster.local at Wed Feb 15 19:52:34 2023 Module time: user time = 66.53 seconds = 1.11 minutes system time = 1.60 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 8028.22 seconds = 133.80 minutes system time = 164.87 seconds = 2.75 minutes total time = 2145 seconds = 35.75 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076381 -0.77170811 -0.74382038 6.000000 12.000000 11.49076477 0.77171679 0.74380065 6.000000 12.000000 -9.37007016 -2.14914864 -1.20504209 6.000000 12.000000 9.37007045 2.14915367 1.20503096 6.000000 12.000000 -11.23764436 1.73451870 0.25281017 6.000000 12.000000 11.23764535 -1.73451304 -0.25282233 6.000000 12.000000 -4.69267195 -2.34310560 -1.10232341 6.000000 12.000000 4.69266930 2.34308745 1.10236889 6.000000 12.000000 -0.04249459 -2.47421758 -0.97591895 6.000000 12.000000 0.04249246 2.47419882 0.97596349 6.000000 12.000000 -4.60442996 2.61242559 0.85246694 6.000000 12.000000 4.60443009 -2.61242983 -0.85245815 6.000000 12.000000 -6.94336315 -1.07327689 -0.68846542 6.000000 12.000000 6.94336268 1.07327456 0.68847231 6.000000 12.000000 -2.33242717 -1.21469743 -0.56760932 6.000000 12.000000 2.33242542 1.21468287 0.56764388 6.000000 12.000000 -2.29058520 1.34671363 0.44265020 6.000000 12.000000 2.29058405 -1.34672687 -0.44261946 6.000000 12.000000 -6.90183604 1.48044201 0.31872668 6.000000 12.000000 6.90183714 -1.48043351 -0.31874734 7.000000 14.003074 -9.09068682 2.82480776 0.76433532 7.000000 14.003074 9.09068796 -2.82480248 -0.76434812 1.000000 1.007825 -13.35781313 -1.52673028 -1.11263747 1.000000 1.007825 13.35781585 1.52675774 1.11257085 1.000000 1.007825 -9.48120370 -4.05326121 -1.95910854 1.000000 1.007825 9.48120404 4.05326831 1.95909266 1.000000 1.007825 -12.93457793 2.83734850 0.62208253 1.000000 1.007825 12.93458167 -2.83731634 -0.62216181 1.000000 1.007825 -4.73446182 -4.25138458 -1.85539160 1.000000 1.007825 4.73445912 4.25137181 1.85542420 1.000000 1.007825 -0.07345347 -4.38191870 -1.72833749 1.000000 1.007825 0.07345163 4.38190201 1.72837668 1.000000 1.007825 -4.62517993 4.51838146 1.60221792 1.000000 1.007825 4.62518124 -4.51838061 -1.60222243 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452844 R(15,17) = 2.753761 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529104 B(1,3,25) = 2.116190 121.248734 B(1,5,21) = 2.174504 124.589929 B(1,5,27) = 2.077068 119.007254 B(2,4,14) = 2.086177 119.529109 B(2,4,26) = 2.116190 121.248730 B(2,6,22) = 2.174505 124.589935 B(2,6,28) = 2.077068 119.007256 B(3,1,5) = 2.076802 118.991973 B(3,1,23) = 2.120460 121.493413 B(3,13,7) = 2.151331 123.262169 B(3,13,19) = 2.041709 116.981305 B(4,2,6) = 2.076802 118.991971 B(4,2,24) = 2.120460 121.493414 B(4,14,8) = 2.151331 123.262184 B(4,14,20) = 2.041709 116.981299 B(5,1,23) = 2.085924 119.514614 B(5,21,19) = 2.058201 117.926246 B(6,2,24) = 2.085924 119.514615 B(6,22,20) = 2.058201 117.926234 B(7,13,19) = 2.090146 119.756525 B(7,15,9) = 2.133035 122.213877 B(7,15,17) = 2.071418 118.683507 B(8,14,20) = 2.090146 119.756518 B(8,16,10) = 2.133034 122.213864 B(8,16,18) = 2.071418 118.683515 B(9,15,17) = 2.078733 119.102615 B(9,18,12) = 2.131129 122.104700 B(9,18,16) = 2.075753 118.931907 B(10,16,18) = 2.078733 119.102621 B(10,17,11) = 2.131129 122.104686 B(10,17,15) = 2.075754 118.931919 B(11,17,15) = 2.076303 118.963395 B(11,19,13) = 2.083567 119.379596 B(11,19,21) = 2.070640 118.638961 B(12,18,16) = 2.076303 118.963394 B(12,20,14) = 2.083567 119.379607 B(12,20,22) = 2.070640 118.638941 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563932 B(13,7,29) = 2.084901 119.456001 B(13,19,21) = 2.128978 121.981443 B(14,4,26) = 2.080819 119.222161 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084900 119.455997 B(14,20,22) = 2.128978 121.981452 B(15,7,29) = 2.076594 118.980067 B(15,9,18) = 2.128699 121.965468 B(15,9,31) = 2.078832 119.108327 B(16,8,30) = 2.076594 118.980069 B(16,10,17) = 2.128699 121.965470 B(16,10,32) = 2.078832 119.108321 B(17,10,32) = 2.075654 118.926210 B(17,11,19) = 2.123246 121.653044 B(17,11,33) = 2.101645 120.415386 B(18,9,31) = 2.075654 118.926205 B(18,12,20) = 2.123246 121.653033 B(18,12,34) = 2.101645 120.415394 B(19,11,33) = 2.058294 117.931570 B(20,12,34) = 2.058294 117.931574 B(21,5,27) = 2.031612 116.402817 B(22,6,28) = 2.031612 116.402808 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000017 0.000968 D(3,1,5,27) = 3.141574 179.998934 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000016 0.000912 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141575 179.999005 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141608 180.000867 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141619 180.001512 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141609 180.000944 D(21,5,1,23) = 3.141609 180.000959 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000019 -0.001076 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00308 0.00056 1.41357 R(7,29) 1.08583 -0.00021 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00027 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00040 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52910 -0.00001 -0.03126 119.49785 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00725 -0.00001 -0.08258 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58994 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08258 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10092 121.59433 B(3,13,7) 123.26217 -0.00002 -0.04635 123.21582 B(3,13,19) 116.98131 0.00002 0.06201 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04637 123.21582 B(4,14,20) 116.98130 0.00002 0.06202 117.04332 B(5,1,23) 119.51461 -0.00001 -0.09042 119.42420 B(5,21,19) 117.92625 -0.00000 -0.00556 117.92069 B(6,2,24) 119.51462 -0.00001 -0.09042 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75653 -0.00000 -0.01566 119.74086 B(7,15,9) 122.21388 -0.00001 -0.01788 122.19600 B(7,15,17) 118.68351 0.00000 0.00810 118.69161 B(8,14,20) 119.75652 -0.00000 -0.01565 119.74086 B(8,16,10) 122.21386 -0.00001 -0.01786 122.19601 B(8,16,18) 118.68351 0.00000 0.00808 118.69160 B(9,15,17) 119.10262 0.00000 0.00978 119.11239 B(9,18,12) 122.10470 -0.00000 -0.00048 122.10422 B(9,18,16) 118.93191 0.00000 0.00147 118.93337 B(10,16,18) 119.10262 0.00000 0.00977 119.11239 B(10,17,11) 122.10469 -0.00000 -0.00045 122.10423 B(10,17,15) 118.93192 0.00000 0.00145 118.93337 B(11,17,15) 118.96339 0.00000 -0.00100 118.96240 B(11,19,13) 119.37960 0.00001 0.05686 119.43646 B(11,19,21) 118.63896 -0.00001 -0.03056 118.60840 B(12,18,16) 118.96339 0.00000 -0.00098 118.96241 B(12,20,14) 119.37961 0.00001 0.05685 119.43646 B(12,20,22) 118.63894 -0.00001 -0.03055 118.60839 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54963 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98144 -0.00001 -0.02630 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98145 -0.00001 -0.02630 121.95515 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96547 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10833 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06053 118.91954 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10832 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03401 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92620 0.00000 0.00039 118.92659 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61903 B(18,12,34) 120.41539 -0.00000 -0.02147 120.39393 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93157 0.00001 0.05547 117.98704 B(21,5,27) 116.40282 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00087 180.00087 D(2,4,14,20) -0.00000 0.00000 0.00089 0.00089 D(2,6,22,20) 0.00000 -0.00000 -0.00095 -0.00095 D(3,1,5,21) 0.00097 -0.00000 -0.00271 -0.00174 D(3,1,5,27) 179.99893 0.00000 0.00250 180.00144 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00116 -0.00116 D(3,13,19,11) 180.00000 0.00000 0.00083 180.00083 D(3,13,19,21) 0.00091 -0.00000 -0.00247 -0.00155 D(4,2,6,22) -0.00000 0.00000 0.00097 0.00097 D(4,2,6,28) 179.99901 0.00000 0.00218 180.00119 D(4,14,8,16) 180.00000 0.00000 0.00097 180.00097 D(4,14,8,30) 0.00000 -0.00000 -0.00107 -0.00107 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00090 -0.00090 D(5,1,3,13) -0.00000 0.00000 0.00095 0.00095 D(5,1,3,25) 180.00000 0.00000 0.00091 180.00091 D(5,21,19,11) 180.00087 -0.00000 -0.00233 179.99854 D(5,21,19,13) -0.00000 0.00000 0.00090 0.00090 D(6,2,4,14) 0.00000 -0.00000 -0.00091 -0.00091 D(6,2,4,26) 180.00000 -0.00000 -0.00114 179.99886 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00092 0.00092 D(7,13,3,25) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00114 0.00114 D(7,13,19,21) 180.00000 -0.00000 -0.00123 179.99877 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00101 0.00101 D(8,14,4,26) -0.00000 0.00000 0.00110 0.00110 D(8,14,20,12) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00088 179.99912 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00092 -0.00092 D(8,16,18,9) 180.00000 0.00000 0.00090 180.00090 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00085 0.00085 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00118 -0.00118 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 -0.00085 179.99915 D(10,16,8,30) -0.00000 0.00000 0.00119 0.00119 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00104 180.00104 D(10,17,11,33) -0.00000 0.00000 0.00099 0.00099 D(11,17,10,16) 180.00000 -0.00000 -0.00108 179.99892 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00092 180.00092 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00087 -0.00087 D(13,19,11,33) 180.00000 -0.00000 -0.00083 179.99917 D(14,4,2,24) 180.00000 0.00000 0.00114 180.00114 D(14,8,16,18) 0.00000 -0.00000 -0.00118 -0.00118 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00104 -0.00104 D(15,17,10,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00095 0.00095 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00142 180.00142 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00105 0.00105 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00085 180.00085 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00150 179.99850 D(19,21,5,27) 180.00151 -0.00000 -0.00385 179.99766 D(20,14,4,26) 180.00000 0.00000 0.00112 180.00112 D(20,14,8,30) 180.00000 -0.00000 -0.00110 179.99890 D(20,22,6,28) 180.00094 -0.00000 -0.00210 179.99884 D(21,5,1,23) 180.00096 -0.00000 -0.00268 179.99828 D(21,19,11,33) -0.00000 0.00000 0.00147 0.00147 D(22,6,2,24) 180.00000 -0.00000 -0.00103 179.99897 D(22,20,12,34) -0.00000 0.00000 0.00132 0.00132 D(23,1,3,25) -0.00000 0.00000 0.00088 0.00088 D(23,1,5,27) -0.00108 0.00000 0.00254 0.00146 D(24,2,4,26) -0.00000 0.00000 0.00091 0.00091 D(24,2,6,28) 0.00000 0.00000 -0.00082 -0.00082 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809399676 -0.4089592924 -0.3938332334 C 6.0809391950 0.4089523040 0.3938506208 C -4.9589792666 -1.1376127721 -0.6378255670 C 4.9589789097 1.1376096490 0.6378332388 C -5.9466948614 0.9183867419 0.1339842385 C 5.9466943021 -0.9183915231 -0.1339723895 C -2.4838442107 -1.2396070966 -0.5832504116 C 2.4838457276 1.2396221744 0.5832122631 C -0.0226800416 -1.3090755236 -0.5163935408 C 0.0226817751 1.3090919147 0.5163525289 C -2.4369994254 1.3826294467 0.4511647140 C 2.4369997508 -1.3826255838 -0.4511741455 C -3.6747830085 -0.5673791721 -0.3641135646 C 3.6747832284 0.5673819351 0.3641066308 C -1.2343906079 -0.6421978389 -0.3001660170 C 1.2343919456 0.6422108856 0.3001337119 C -1.2121117737 0.7124785063 0.2341385442 C 1.2121131695 -0.7124653676 -0.2341710389 C -3.6521196702 0.7831563461 0.1686005702 C 3.6521188216 -0.7831640518 -0.1685806394 N -4.8112221369 1.4951076472 0.4045722122 N 4.8112215597 -1.4951122268 -0.4045609328 H -7.0697234808 -0.8069387039 -0.5883885125 H 7.0697210978 0.8069150850 0.5884480607 H -5.0156474189 -2.1453189626 -1.0368228332 H 5.0156468583 2.1453129035 1.0368377552 H -6.8452765629 1.5007421119 0.3289416063 H 6.8452741166 -1.5007660063 -0.3288813749 H -2.5047708892 -2.2494793303 -0.9817167817 H 2.5047718208 2.2494863906 0.9816984018 H -0.0391538993 -2.3185824961 -0.9145501962 H 0.0391552481 2.3185940092 0.9145207826 H -2.4474812284 2.3911539452 0.8479103975 H 2.4474809232 -2.3911560481 -0.8479050985 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939967563 -0.408959292389 -0.393833233388 C 6.080939195018 0.408952304007 0.393850620785 C -4.958979266571 -1.137612772147 -0.637825567044 C 4.958978909707 1.137609648979 0.637833238836 C -5.946694861371 0.918386741901 0.133984238496 C 5.946694302056 -0.918391523142 -0.133972389507 C -2.483844210653 -1.239607096629 -0.583250411621 C 2.483845727636 1.239622174436 0.583212263072 C -0.022680041638 -1.309075523644 -0.516393540830 C 0.022681775071 1.309091914701 0.516352528925 C -2.436999425399 1.382629446685 0.451164714011 C 2.436999750824 -1.382625583809 -0.451174145478 C -3.674783008528 -0.567379172052 -0.364113564595 C 3.674783228395 0.567381935053 0.364106630777 C -1.234390607926 -0.642197838913 -0.300166017003 C 1.234391945645 0.642210885565 0.300133711946 C -1.212111773697 0.712478506281 0.234138544158 C 1.212113169508 -0.712465367581 -0.234171038901 C -3.652119670171 0.783156346061 0.168600570245 C 3.652118821580 -0.783164051817 -0.168580639380 N -4.811222136928 1.495107647224 0.404572212218 N 4.811221559713 -1.495112226769 -0.404560932770 H -7.069723480810 -0.806938703888 -0.588388512507 H 7.069721097847 0.806915084987 0.588448060724 H -5.015647418882 -2.145318962582 -1.036822833163 H 5.015646858271 2.145312903486 1.036837755170 H -6.845276562878 1.500742111856 0.328941606326 H 6.845274116553 -1.500766006345 -0.328881374947 H -2.504770889191 -2.249479330260 -0.981716781692 H 2.504771820806 2.249486390615 0.981698401756 H -0.039153899300 -2.318582496107 -0.914550196208 H 0.039155248089 2.318594009201 0.914520782627 H -2.447481228370 2.391153945157 0.847910397481 H 2.447480923158 -2.391156048123 -0.847905098519 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:52:36 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939967563 -0.408959292389 -0.393833233388 12.000000000000 C 6.080939195018 0.408952304007 0.393850620785 12.000000000000 C -4.958979266571 -1.137612772147 -0.637825567044 12.000000000000 C 4.958978909707 1.137609648979 0.637833238836 12.000000000000 C -5.946694861371 0.918386741901 0.133984238496 12.000000000000 C 5.946694302056 -0.918391523142 -0.133972389507 12.000000000000 C -2.483844210653 -1.239607096629 -0.583250411621 12.000000000000 C 2.483845727636 1.239622174436 0.583212263072 12.000000000000 C -0.022680041638 -1.309075523644 -0.516393540830 12.000000000000 C 0.022681775071 1.309091914701 0.516352528925 12.000000000000 C -2.436999425399 1.382629446685 0.451164714011 12.000000000000 C 2.436999750824 -1.382625583809 -0.451174145478 12.000000000000 C -3.674783008528 -0.567379172052 -0.364113564595 12.000000000000 C 3.674783228395 0.567381935053 0.364106630777 12.000000000000 C -1.234390607926 -0.642197838913 -0.300166017003 12.000000000000 C 1.234391945645 0.642210885565 0.300133711946 12.000000000000 C -1.212111773697 0.712478506281 0.234138544158 12.000000000000 C 1.212113169508 -0.712465367581 -0.234171038901 12.000000000000 C -3.652119670171 0.783156346061 0.168600570245 12.000000000000 C 3.652118821580 -0.783164051817 -0.168580639380 12.000000000000 N -4.811222136928 1.495107647224 0.404572212218 14.003074004430 N 4.811221559713 -1.495112226769 -0.404560932770 14.003074004430 H -7.069723480810 -0.806938703888 -0.588388512507 1.007825032230 H 7.069721097847 0.806915084987 0.588448060724 1.007825032230 H -5.015647418882 -2.145318962582 -1.036822833163 1.007825032230 H 5.015646858271 2.145312903486 1.036837755170 1.007825032230 H -6.845276562878 1.500742111856 0.328941606326 1.007825032230 H 6.845274116553 -1.500766006345 -0.328881374947 1.007825032230 H -2.504770889191 -2.249479330260 -0.981716781692 1.007825032230 H 2.504771820806 2.249486390615 0.981698401756 1.007825032230 H -0.039153899300 -2.318582496107 -0.914550196208 1.007825032230 H 0.039155248089 2.318594009201 0.914520782627 1.007825032230 H -2.447481228370 2.391153945157 0.847910397481 1.007825032230 H 2.447480923158 -2.391156048123 -0.847905098519 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34394 B = 118.63080 C = 108.93162 [MHz] Nuclear repulsion = 1505.382758397134921 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.488 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021272982E-05. Reciprocal condition number of the overlap matrix is 7.9714490896E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071807617217 -8.79071e+02 1.88650e-05 @DF-RKS iter 1: -879.07114281674058 -4.24741e-04 2.31932e-06 DIIS @DF-RKS iter 2: -879.07114265315772 1.63583e-07 2.76535e-06 DIIS @DF-RKS iter 3: -879.07114340325995 -7.50102e-07 8.91842e-07 DIIS @DF-RKS iter 4: -879.07114348279219 -7.95322e-08 2.74695e-07 DIIS @DF-RKS iter 5: -879.07114349072879 -7.93659e-09 6.95131e-08 DIIS @DF-RKS iter 6: -879.07114349117683 -4.48040e-10 4.96482e-08 DIIS @DF-RKS iter 7: -879.07114349146536 -2.88537e-10 1.27506e-08 DIIS @DF-RKS iter 8: -879.07114349148253 -1.71667e-11 5.30153e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597096 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990299 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044037 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923216 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123782 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274467 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627994 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943854 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589378 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664735 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793263 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879680 454A 23.897290 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082904 460A 24.094956 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114349148253 => Energetics <= Nuclear Repulsion Energy = 1505.3827583971349213 One-Electron Energy = -4176.8770538065855362 Two-Electron Energy = 1895.2546647566903175 DFT Exchange-Correlation Energy = -102.8315128387226736 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434914827578 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000323 0.0000312 -0.0000011 Dipole Y : -0.0003615 0.0003419 -0.0000196 Dipole Z : 0.0008786 -0.0008499 0.0000287 Magnitude : 0.0000348 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:53:11 2023 Module time: user time = 135.31 seconds = 2.26 minutes system time = 2.44 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 8170.39 seconds = 136.17 minutes system time = 167.47 seconds = 2.79 minutes total time = 2182 seconds = 36.37 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:53:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939967563 -0.408959292389 -0.393833233388 12.000000000000 C 6.080939195018 0.408952304007 0.393850620785 12.000000000000 C -4.958979266571 -1.137612772147 -0.637825567044 12.000000000000 C 4.958978909707 1.137609648979 0.637833238836 12.000000000000 C -5.946694861371 0.918386741901 0.133984238496 12.000000000000 C 5.946694302056 -0.918391523142 -0.133972389507 12.000000000000 C -2.483844210653 -1.239607096629 -0.583250411621 12.000000000000 C 2.483845727636 1.239622174436 0.583212263072 12.000000000000 C -0.022680041638 -1.309075523644 -0.516393540830 12.000000000000 C 0.022681775071 1.309091914701 0.516352528925 12.000000000000 C -2.436999425399 1.382629446685 0.451164714011 12.000000000000 C 2.436999750824 -1.382625583809 -0.451174145478 12.000000000000 C -3.674783008528 -0.567379172052 -0.364113564595 12.000000000000 C 3.674783228395 0.567381935053 0.364106630777 12.000000000000 C -1.234390607926 -0.642197838913 -0.300166017003 12.000000000000 C 1.234391945645 0.642210885565 0.300133711946 12.000000000000 C -1.212111773697 0.712478506281 0.234138544158 12.000000000000 C 1.212113169508 -0.712465367581 -0.234171038901 12.000000000000 C -3.652119670171 0.783156346061 0.168600570245 12.000000000000 C 3.652118821580 -0.783164051817 -0.168580639380 12.000000000000 N -4.811222136928 1.495107647224 0.404572212218 14.003074004430 N 4.811221559713 -1.495112226769 -0.404560932770 14.003074004430 H -7.069723480810 -0.806938703888 -0.588388512507 1.007825032230 H 7.069721097847 0.806915084987 0.588448060724 1.007825032230 H -5.015647418882 -2.145318962582 -1.036822833163 1.007825032230 H 5.015646858271 2.145312903486 1.036837755170 1.007825032230 H -6.845276562878 1.500742111856 0.328941606326 1.007825032230 H 6.845274116553 -1.500766006345 -0.328881374947 1.007825032230 H -2.504770889191 -2.249479330260 -0.981716781692 1.007825032230 H 2.504771820806 2.249486390615 0.981698401756 1.007825032230 H -0.039153899300 -2.318582496107 -0.914550196208 1.007825032230 H 0.039155248089 2.318594009201 0.914520782627 1.007825032230 H -2.447481228370 2.391153945157 0.847910397481 1.007825032230 H 2.447480923158 -2.391156048123 -0.847905098519 1.007825032230 Nuclear repulsion = 1505.382758397134921 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013652146 0.000144624757 0.000057655226 2 0.000013703943 -0.000143999498 -0.000059213490 3 0.000061241365 0.000068849962 0.000029184835 4 -0.000061270227 -0.000068975370 -0.000028883131 5 -0.000156005818 -0.000109406452 -0.000054802202 6 0.000156244752 0.000111176317 0.000050641759 7 0.000002327770 0.000235139680 0.000091250680 8 -0.000002271756 -0.000233463642 -0.000095441881 9 -0.000021972130 0.000209843967 0.000079774152 10 0.000021783049 -0.000209169984 -0.000081322864 11 0.000113814940 -0.000225020821 -0.000084986398 12 -0.000113640890 0.000225922306 0.000082672611 13 0.000075724879 -0.000413422704 -0.000160832187 14 -0.000075764535 0.000413721918 0.000160348201 15 -0.000001716232 -0.000395953134 -0.000154270473 16 0.000001540599 0.000395136068 0.000157099146 17 -0.000070465435 0.000396380477 0.000150805316 18 0.000070807846 -0.000395844549 -0.000151669638 19 -0.000206215741 0.000412125949 0.000160161913 20 0.000205885829 -0.000414802675 -0.000152345395 21 0.000271226005 -0.000084380807 -0.000023561504 22 -0.000271117824 0.000085106136 0.000021003025 23 0.000019361395 -0.000025812200 -0.000008776287 24 -0.000019393307 0.000025285897 0.000010123368 25 -0.000012118109 -0.000031302471 -0.000013154963 26 0.000012108920 0.000031201190 0.000013250883 27 0.000005668431 -0.000007882360 -0.000000561938 28 -0.000005750637 0.000006818253 0.000003183954 29 -0.000014133594 -0.000044846192 -0.000017317762 30 0.000014074838 0.000044072128 0.000018826217 31 0.000002432383 -0.000032085347 -0.000012190049 32 -0.000002433765 0.000031518024 0.000012683397 33 -0.000026207494 0.000045532632 0.000017001982 34 0.000026182871 -0.000046086669 -0.000016338747 *** tstop() called on red465.cluster.local at Wed Feb 15 19:53:30 2023 Module time: user time = 66.95 seconds = 1.12 minutes system time = 1.60 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 8237.35 seconds = 137.29 minutes system time = 169.07 seconds = 2.82 minutes total time = 2201 seconds = 36.68 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49131112 -0.77282106 -0.74423695 6.000000 12.000000 11.49130966 0.77280785 0.74426981 6.000000 12.000000 -9.37111268 -2.14977658 -1.20531564 6.000000 12.000000 9.37111200 2.14977067 1.20533014 6.000000 12.000000 -11.23762464 1.73549942 0.25319352 6.000000 12.000000 11.23762358 -1.73550845 -0.25317112 6.000000 12.000000 -4.69378530 -2.34251792 -1.10218354 6.000000 12.000000 4.69378816 2.34254641 1.10211145 6.000000 12.000000 -0.04285907 -2.47379422 -0.97584237 6.000000 12.000000 0.04286234 2.47382519 0.97576486 6.000000 12.000000 -4.60526148 2.61279099 0.85257775 6.000000 12.000000 4.60526210 -2.61278369 -0.85259557 6.000000 12.000000 -6.94433346 -1.07219124 -0.68807492 6.000000 12.000000 6.94433387 1.07219647 0.68806181 6.000000 12.000000 -2.33266018 -1.21357803 -0.56723156 6.000000 12.000000 2.33266271 1.21360269 0.56717052 6.000000 12.000000 -2.29055929 1.34638925 0.44245772 6.000000 12.000000 2.29056192 -1.34636442 -0.44251913 6.000000 12.000000 -6.90150595 1.47995101 0.31860890 6.000000 12.000000 6.90150435 -1.47996557 -0.31857124 7.000000 14.003074 -9.09189217 2.82534398 0.76453068 7.000000 14.003074 9.09189108 -2.82535264 -0.76450936 1.000000 1.007825 -13.35984116 -1.52489315 -1.11189314 1.000000 1.007825 13.35983666 1.52484852 1.11200567 1.000000 1.007825 -9.47819996 -4.05406529 -1.95931120 1.000000 1.007825 9.47819890 4.05405384 1.95933939 1.000000 1.007825 -12.93569796 2.83599158 0.62160955 1.000000 1.007825 12.93569333 -2.83603673 -0.62149573 1.000000 1.007825 -4.73333099 -4.25089986 -1.85517585 1.000000 1.007825 4.73333275 4.25091320 1.85514112 1.000000 1.007825 -0.07399015 -4.38148592 -1.72824940 1.000000 1.007825 0.07399270 4.38150767 1.72819382 1.000000 1.007825 -4.62506922 4.51862608 1.60231843 1.000000 1.007825 4.62506864 -4.51863005 -1.60230842 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705178 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671253 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497848 B(1,3,25) = 2.118112 121.358850 B(1,5,21) = 2.174707 124.601526 B(1,5,27) = 2.075627 118.924670 B(2,4,14) = 2.085631 119.497850 B(2,4,26) = 2.118111 121.358848 B(2,6,22) = 2.174707 124.601526 B(2,6,28) = 2.075627 118.924673 B(3,1,5) = 2.076618 118.981471 B(3,1,23) = 2.122221 121.594330 B(3,13,7) = 2.150522 123.215816 B(3,13,19) = 2.042791 117.043320 B(4,2,6) = 2.076618 118.981474 B(4,2,24) = 2.122221 121.594329 B(4,14,8) = 2.150522 123.215818 B(4,14,20) = 2.042791 117.043318 B(5,1,23) = 2.084345 119.424199 B(5,21,19) = 2.058104 117.920690 B(6,2,24) = 2.084345 119.424198 B(6,22,20) = 2.058104 117.920680 B(7,13,19) = 2.089872 119.740864 B(7,15,9) = 2.132723 122.195999 B(7,15,17) = 2.071559 118.691609 B(8,14,20) = 2.089872 119.740865 B(8,16,10) = 2.132723 122.196009 B(8,16,18) = 2.071559 118.691599 B(9,15,17) = 2.078903 119.112391 B(9,18,12) = 2.131121 122.104218 B(9,18,16) = 2.075779 118.933373 B(10,16,18) = 2.078903 119.112392 B(10,17,11) = 2.131121 122.104232 B(10,17,15) = 2.075779 118.933371 B(11,17,15) = 2.076286 118.962397 B(11,19,13) = 2.084559 119.436457 B(11,19,21) = 2.070107 118.608398 B(12,18,16) = 2.076286 118.962409 B(12,20,14) = 2.084559 119.436460 B(12,20,22) = 2.070107 118.608387 B(13,3,25) = 2.079443 119.143303 B(13,7,15) = 2.121441 121.549634 B(13,7,29) = 2.086207 119.530830 B(13,19,21) = 2.128519 121.955145 B(14,4,26) = 2.079443 119.143302 B(14,8,16) = 2.121441 121.549640 B(14,8,30) = 2.086206 119.530824 B(14,20,22) = 2.128519 121.955153 B(15,7,29) = 2.075537 118.919535 B(15,9,18) = 2.128503 121.954234 B(15,9,31) = 2.079022 119.119175 B(16,8,30) = 2.075537 118.919537 B(16,10,17) = 2.128503 121.954239 B(16,10,32) = 2.079022 119.119170 B(17,10,32) = 2.075661 118.926591 B(17,11,19) = 2.122653 121.619039 B(17,11,33) = 2.101270 120.393922 B(18,9,31) = 2.075661 118.926591 B(18,12,20) = 2.122652 121.619028 B(18,12,34) = 2.101270 120.393928 B(19,11,33) = 2.059262 117.987040 B(20,12,34) = 2.059262 117.987044 B(21,5,27) = 2.032851 116.473804 B(22,6,28) = 2.032851 116.473801 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141608 180.000870 D(2,4,14,20) = 0.000016 0.000891 D(2,6,22,20) = -0.000017 -0.000947 D(3,1,5,21) = -0.000030 -0.001743 D(3,1,5,27) = 3.141618 180.001438 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000020 -0.001163 D(3,13,19,11) = 3.141607 180.000825 D(3,13,19,21) = -0.000027 -0.001554 D(4,2,6,22) = 0.000017 0.000975 D(4,2,6,28) = 3.141613 180.001189 D(4,14,8,16) = 3.141610 180.000969 D(4,14,8,30) = -0.000019 -0.001074 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000016 -0.000896 D(5,1,3,13) = 0.000017 0.000951 D(5,1,3,25) = 3.141608 180.000908 D(5,21,19,11) = 3.141567 179.998535 D(5,21,19,13) = 0.000016 0.000895 D(6,2,4,14) = -0.000016 -0.000909 D(6,2,4,26) = 3.141573 179.998856 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000016 0.000917 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000020 0.001145 D(7,13,19,21) = 3.141571 179.998766 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000018 0.001013 D(8,14,4,26) = 0.000019 0.001099 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141577 179.999125 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000016 -0.000917 D(8,16,18,9) = 3.141608 180.000896 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000015 0.000848 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000021 -0.001181 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141578 179.999155 D(10,16,8,30) = 0.000021 0.001186 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141611 180.001039 D(10,17,11,33) = 0.000017 0.000990 D(11,17,10,16) = 3.141574 179.998922 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141609 180.000925 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000015 -0.000875 D(13,19,11,33) = 3.141578 179.999173 D(14,4,2,24) = 3.141613 180.001144 D(14,8,16,18) = -0.000021 -0.001181 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000018 -0.001038 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000017 0.000947 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141618 180.001425 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000018 0.001050 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141607 180.000850 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141566 179.998497 D(19,21,5,27) = 3.141552 179.997663 D(20,14,4,26) = 3.141612 180.001120 D(20,14,8,30) = 3.141574 179.998904 D(20,22,6,28) = 3.141572 179.998843 D(21,5,1,23) = 3.141563 179.998283 D(21,19,11,33) = 0.000026 0.001472 D(22,6,2,24) = 3.141575 179.998966 D(22,20,12,34) = 0.000023 0.001323 D(23,1,3,25) = 0.000015 0.000882 D(23,1,5,27) = 0.000026 0.001463 D(24,2,4,26) = 0.000016 0.000910 D(24,2,6,28) = -0.000014 -0.000820 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49785 -0.00000 -0.00962 119.48823 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61483 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02012 121.37897 B(2,6,22) 124.60153 0.00000 0.01330 124.61482 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90910 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97044 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21582 -0.00001 -0.02819 123.18763 B(3,13,19) 117.04332 0.00001 0.02540 117.06872 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97045 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21582 -0.00001 -0.02820 123.18762 B(4,14,20) 117.04332 0.00001 0.02541 117.06873 B(5,1,23) 119.42420 -0.00000 -0.01815 119.40605 B(5,21,19) 117.92069 -0.00000 -0.00850 117.91219 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74086 0.00000 0.00278 119.74365 B(7,15,9) 122.19600 -0.00000 -0.02147 122.17453 B(7,15,17) 118.69161 0.00000 0.01078 118.70239 B(8,14,20) 119.74086 0.00000 0.00279 119.74365 B(8,16,10) 122.19601 -0.00000 -0.02145 122.17456 B(8,16,18) 118.69160 0.00000 0.01077 118.70237 B(9,15,17) 119.11239 0.00000 0.01068 119.12308 B(9,18,12) 122.10422 -0.00000 -0.01609 122.08813 B(9,18,16) 118.93337 0.00000 0.01035 118.94372 B(10,16,18) 119.11239 0.00000 0.01067 119.12306 B(10,17,11) 122.10423 -0.00000 -0.01606 122.08817 B(10,17,15) 118.93337 0.00000 0.01032 118.94369 B(11,17,15) 118.96240 0.00000 0.00574 118.96813 B(11,19,13) 119.43646 0.00000 0.02164 119.45810 B(11,19,21) 118.60840 -0.00000 -0.01208 118.59632 B(12,18,16) 118.96241 0.00000 0.00574 118.96815 B(12,20,14) 119.43646 0.00000 0.02162 119.45808 B(12,20,22) 118.60839 -0.00000 -0.01205 118.59634 B(13,3,25) 119.14330 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54963 -0.00000 -0.01806 121.53158 B(13,7,29) 119.53083 0.00000 0.02194 119.55277 B(13,19,21) 121.95514 -0.00000 -0.00956 121.94558 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95515 -0.00000 -0.00958 121.94558 B(15,7,29) 118.91954 0.00000 -0.00388 118.91566 B(15,9,18) 121.95423 -0.00000 -0.02101 121.93323 B(15,9,31) 119.11917 0.00000 0.01005 119.12922 B(16,8,30) 118.91954 0.00000 -0.00388 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01007 119.12924 B(17,10,32) 118.92659 0.00000 0.01095 118.93754 B(17,11,19) 121.61904 -0.00000 -0.02289 121.59615 B(17,11,33) 120.39392 0.00000 -0.00332 120.39061 B(18,9,31) 118.92659 0.00000 0.01096 118.93755 B(18,12,20) 121.61903 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39393 0.00000 -0.00333 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01324 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00227 116.47607 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00143 -0.00143 D(2,4,14,8) 180.00087 -0.00000 -0.00087 180.00000 D(2,4,14,20) 0.00089 -0.00000 -0.00089 -0.00000 D(2,6,22,20) -0.00095 0.00000 0.00240 0.00145 D(3,1,5,21) -0.00174 0.00000 0.00451 0.00277 D(3,1,5,27) 180.00144 -0.00000 -0.00440 179.99704 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00116 0.00000 0.00116 0.00000 D(3,13,19,11) 180.00083 -0.00000 -0.00175 179.99907 D(3,13,19,21) -0.00155 0.00000 0.00352 0.00197 D(4,2,6,22) 0.00097 -0.00000 -0.00187 -0.00090 D(4,2,6,28) 180.00119 -0.00000 -0.00270 179.99849 D(4,14,8,16) 180.00097 -0.00000 -0.00204 179.99893 D(4,14,8,30) -0.00107 0.00000 0.00107 0.00000 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00090 0.00000 0.00182 0.00093 D(5,1,3,13) 0.00095 -0.00000 -0.00252 -0.00157 D(5,1,3,25) 180.00091 -0.00000 -0.00091 180.00000 D(5,21,19,11) 179.99854 0.00000 0.00337 180.00191 D(5,21,19,13) 0.00090 -0.00000 -0.00186 -0.00096 D(6,2,4,14) -0.00091 0.00000 0.00091 0.00000 D(6,2,4,26) 179.99886 0.00000 0.00114 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00092 -0.00000 -0.00238 -0.00146 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00114 -0.00000 -0.00283 -0.00168 D(7,13,19,21) 179.99877 0.00000 0.00244 180.00121 D(7,15,9,18) 180.00000 -0.00000 -0.00084 179.99916 D(7,15,9,31) -0.00000 0.00000 0.00106 0.00106 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00101 -0.00000 -0.00253 -0.00151 D(8,14,4,26) 0.00110 -0.00000 -0.00110 -0.00000 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 179.99912 0.00000 0.00088 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00092 0.00000 0.00218 0.00127 D(8,16,18,9) 180.00090 -0.00000 -0.00175 179.99914 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00085 -0.00000 -0.00085 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00120 0.00120 D(9,15,17,11) 180.00000 -0.00000 -0.00098 179.99902 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00118 0.00000 0.00228 0.00109 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 179.99915 0.00000 0.00202 180.00118 D(10,16,8,30) 0.00119 -0.00000 -0.00119 -0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00104 -0.00000 -0.00257 179.99847 D(10,17,11,33) 0.00099 -0.00000 -0.00265 -0.00166 D(11,17,10,16) 179.99892 0.00000 0.00259 180.00151 D(11,17,10,32) -0.00000 0.00000 0.00097 0.00097 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00110 -0.00110 D(13,3,1,23) 180.00092 -0.00000 -0.00244 179.99848 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00087 0.00000 0.00174 0.00087 D(13,19,11,33) 179.99917 0.00000 0.00182 180.00099 D(14,4,2,24) 180.00114 -0.00000 -0.00217 179.99897 D(14,8,16,18) -0.00118 0.00000 0.00267 0.00149 D(14,20,12,18) -0.00000 0.00000 0.00169 0.00169 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00088 0.00088 D(15,9,18,16) -0.00104 0.00000 0.00212 0.00108 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 -0.00127 179.99873 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00095 -0.00000 -0.00176 -0.00081 D(16,18,9,31) 180.00000 -0.00000 -0.00083 179.99917 D(16,18,12,20) 0.00000 -0.00000 -0.00100 -0.00100 D(16,18,12,34) 180.00000 0.00000 0.00082 180.00082 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00142 -0.00000 -0.00336 179.99807 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00105 -0.00000 -0.00245 -0.00140 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00085 -0.00000 -0.00085 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00096 180.00096 D(19,13,3,25) 180.00000 -0.00000 -0.00148 179.99852 D(19,13,7,29) 179.99850 0.00000 0.00304 180.00154 D(19,21,5,27) 179.99766 0.00000 0.00651 180.00417 D(20,14,4,26) 180.00112 -0.00000 -0.00112 180.00000 D(20,14,8,30) 179.99890 0.00000 0.00210 180.00101 D(20,22,6,28) 179.99884 0.00000 0.00320 180.00204 D(21,5,1,23) 179.99828 0.00000 0.00444 180.00272 D(21,19,11,33) 0.00147 -0.00000 -0.00328 -0.00181 D(22,6,2,24) 179.99897 0.00000 0.00103 180.00000 D(22,20,12,34) 0.00132 -0.00000 -0.00284 -0.00151 D(23,1,3,25) 0.00088 -0.00000 -0.00088 -0.00000 D(23,1,5,27) 0.00146 -0.00000 -0.00447 -0.00301 D(24,2,4,26) 0.00091 -0.00000 -0.00091 -0.00000 D(24,2,6,28) -0.00082 0.00000 0.00082 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809182915 -0.4092079455 -0.3939660030 C 6.0809199891 0.4092213453 0.3939264036 C -4.9589522993 -1.1376755455 -0.6378548265 C 4.9589532585 1.1376755307 0.6378517548 C -5.9465598965 0.9183759931 0.1339883632 C 5.9465601797 -0.9183657022 -0.1340197120 C -2.4839115387 -1.2395474360 -0.5831932641 C 2.4839105575 1.2395275556 0.5832459216 C -0.0227613467 -1.3091562248 -0.5163607729 C 0.0227593427 1.3091341568 0.5164228177 C -2.4369969992 1.3828215757 0.4512423080 C 2.4369950026 -1.3828293909 -0.4512190674 C -3.6748247182 -0.5670329781 -0.3639737898 C 3.6748245258 0.5670259865 0.3639908309 C -1.2343972385 -0.6419316737 -0.3000144812 C 1.2343956540 0.6419130090 0.3000666792 C -1.2120283328 0.7123529968 0.2341518037 C 1.2120258203 -0.7123740748 -0.2340929707 C -3.6519564210 0.7831019465 0.1685397717 C 3.6519566374 -0.7830930490 -0.1685628688 N -4.8113660122 1.4952006016 0.4045789246 N 4.8113655830 -1.4951924007 -0.4046022358 H -7.0698799781 -0.8068242980 -0.5884362966 H 7.0698840357 0.8068582436 0.5883424156 H -5.0150954775 -2.1453579015 -1.0368228796 H 5.0150973991 2.1453591624 1.0368165360 H -6.8452661450 1.5005919315 0.3287832829 H 6.8452696785 -1.5005436146 -0.3289129284 H -2.5046306699 -2.2493452557 -0.9816384970 H 2.5046309819 2.2493290205 0.9816820799 H -0.0393177854 -2.3185988341 -0.9145166409 H 0.0393168043 2.3185879110 0.9145513560 H -2.4472345518 2.3912631287 0.8479579294 H 2.4472322523 -2.3912637700 -0.8479519442 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939967563 -0.408959292389 -0.393833233388 C 6.080939195018 0.408952304007 0.393850620785 C -4.958979266571 -1.137612772147 -0.637825567044 C 4.958978909707 1.137609648979 0.637833238836 C -5.946694861371 0.918386741901 0.133984238496 C 5.946694302056 -0.918391523142 -0.133972389507 C -2.483844210653 -1.239607096629 -0.583250411621 C 2.483845727636 1.239622174436 0.583212263072 C -0.022680041638 -1.309075523644 -0.516393540830 C 0.022681775071 1.309091914701 0.516352528925 C -2.436999425399 1.382629446685 0.451164714011 C 2.436999750824 -1.382625583809 -0.451174145478 C -3.674783008528 -0.567379172052 -0.364113564595 C 3.674783228395 0.567381935053 0.364106630777 C -1.234390607926 -0.642197838913 -0.300166017003 C 1.234391945645 0.642210885565 0.300133711946 C -1.212111773697 0.712478506281 0.234138544158 C 1.212113169508 -0.712465367581 -0.234171038901 C -3.652119670171 0.783156346061 0.168600570245 C 3.652118821580 -0.783164051817 -0.168580639380 N -4.811222136928 1.495107647224 0.404572212218 N 4.811221559713 -1.495112226769 -0.404560932770 H -7.069723480810 -0.806938703888 -0.588388512507 H 7.069721097847 0.806915084987 0.588448060724 H -5.015647418882 -2.145318962582 -1.036822833163 H 5.015646858271 2.145312903486 1.036837755170 H -6.845276562878 1.500742111856 0.328941606326 H 6.845274116553 -1.500766006345 -0.328881374947 H -2.504770889191 -2.249479330260 -0.981716781692 H 2.504771820806 2.249486390615 0.981698401756 H -0.039153899300 -2.318582496107 -0.914550196208 H 0.039155248089 2.318594009201 0.914520782627 H -2.447481228370 2.391153945157 0.847910397481 H 2.447480923158 -2.391156048123 -0.847905098519 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:53:32 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405160 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183513 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924802 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475522 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343425 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458161 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961661 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238261 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546406 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612474 -4.90661e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341828 -1.07294e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705308 -3.63480e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952440 -2.47132e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958784 -6.34373e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960865 -2.08047e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960865 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267835548 Two-Electron Energy = 1901.0678369337238109 DFT Exchange-Correlation Energy = -102.8686922831107040 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196085327 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:54:24 2023 Module time: user time = 199.04 seconds = 3.32 minutes system time = 3.44 seconds = 0.06 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 8444.52 seconds = 140.74 minutes system time = 172.70 seconds = 2.88 minutes total time = 2255 seconds = 37.58 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:54:24 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931778535 0.029149174818 0.010945019660 2 0.013931993570 -0.029149014692 -0.010945488211 3 0.038897048741 -0.008764295646 -0.001961943134 4 -0.038896977737 0.008764171759 0.001962271907 5 -0.059546911393 -0.014778192298 -0.008099511784 6 0.059547399958 0.014778168089 0.008099358865 7 0.010417181126 -0.006575722379 -0.002190705159 8 -0.010417168487 0.006575697215 0.002190539363 9 -0.000047429951 -0.006447648056 -0.002540872787 10 0.000047047516 0.006447647260 0.002540827136 11 0.010869142970 0.001240364890 0.000904282772 12 -0.010868596730 -0.001240278274 -0.000904523993 13 -0.023390874379 0.030943620005 0.011289634036 14 0.023390794418 -0.030943776802 -0.011289888534 15 -0.004067047389 0.032753304914 0.012742171750 16 0.004066978753 -0.032753623168 -0.012742273430 17 -0.003172711583 -0.030825681596 -0.012260221719 18 0.003172684411 0.030825488315 0.012260260822 19 0.007458432357 -0.018424629569 -0.006969369881 20 -0.007458617928 0.018424074506 0.006969743623 21 0.047727683318 -0.011637225988 -0.002755321064 22 -0.047728169445 0.011637322261 0.002755231256 23 0.001182911552 0.000993789417 0.000436700730 24 -0.001182943082 -0.000993861722 -0.000436588853 25 -0.002021271649 0.000623932614 0.000168299172 26 0.002021308868 -0.000623707077 -0.000168237036 27 -0.002352343727 -0.006380270833 -0.002602423595 28 0.002352225039 0.006380332336 0.002602638576 29 -0.000504752650 -0.000201009858 -0.000098476141 30 0.000504758557 0.000201412555 0.000098629542 31 -0.000247974677 -0.000755212035 -0.000306868465 32 0.000247975212 0.000755412497 0.000306970499 33 0.001996949649 0.001066116340 0.000496291883 34 -0.001996946574 -0.001065879764 -0.000496157849 *** tstop() called on red465.cluster.local at Wed Feb 15 19:54:43 2023 Module time: user time = 66.21 seconds = 1.10 minutes system time = 1.64 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 8510.74 seconds = 141.85 minutes system time = 174.34 seconds = 2.91 minutes total time = 2274 seconds = 37.90 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12215 120.04391 B(7,15,9) 120.38658 0.00045 1.17067 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39337 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51469 B(12,20,14) 120.06237 -0.00019 -0.62210 119.44027 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08966 121.48044 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07812 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719358651 -0.4024800974 -0.3909502709 C 6.0719356355 0.4024789399 0.3909520412 C -4.9416715536 -1.1359136821 -0.6364971646 C 4.9416714131 1.1359127054 0.6364987342 C -5.9451897516 0.9113969946 0.1312920209 C 5.9451896407 -0.9113975101 -0.1312916771 C -2.4779873643 -1.2440162132 -0.5847467784 C 2.4779876581 1.2440159806 0.5847477694 C -0.0217377289 -1.3133294516 -0.5180068343 C 0.0217381229 1.3133304306 0.5180063336 C -2.4325604489 1.3892815906 0.4539540492 C 2.4325602010 -1.3892808103 -0.4539550581 C -3.6761520646 -0.5606749385 -0.3615258697 C 3.6761520365 0.5606746284 0.3615264086 C -1.2354485267 -0.6393055166 -0.2990496554 C 1.2354487933 0.6393064793 0.2990495394 C -1.2145714565 0.7096627516 0.2329577796 C 1.2145715553 -0.7096615133 -0.2329582821 C -3.6544844885 0.7854208309 0.1693792328 C 3.6544844554 -0.7854202067 -0.1693808526 N -4.7977198155 1.4923052466 0.4039752388 N 4.7977196172 -1.4923050652 -0.4039768007 H -7.0509543570 -0.8224171334 -0.5937978785 H 7.0509541415 0.8224159171 0.5937996210 H -5.0153068082 -2.1413934965 -1.0352617676 H 5.0153068065 2.1413917570 1.0352648362 H -6.8299315820 1.5053408610 0.3313065377 H 6.8299314622 -1.5053399850 -0.3313100689 H -2.5022744904 -2.2524577336 -0.9827889687 H 2.5022751984 2.2524568434 0.9827904848 H -0.0384335877 -2.3213738693 -0.9156023945 H 0.0384339717 2.3213743924 0.9156018040 H -2.4358490760 2.3967029079 0.8505387935 H 2.4358482561 -2.3967020342 -0.8505409027 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935865089 -0.402480097390 -0.390950270850 C 6.071935635488 0.402478939948 0.390952041205 C -4.941671553583 -1.135913682087 -0.636497164598 C 4.941671413111 1.135912705385 0.636498734181 C -5.945189751601 0.911396994589 0.131292020937 C 5.945189640655 -0.911397510062 -0.131291677054 C -2.477987364297 -1.244016213212 -0.584746778409 C 2.477987658148 1.244015980553 0.584747769390 C -0.021737728930 -1.313329451638 -0.518006834294 C 0.021738122880 1.313330430573 0.518006333615 C -2.432560448879 1.389281590552 0.453954049174 C 2.432560201035 -1.389280810343 -0.453955058142 C -3.676152064583 -0.560674938499 -0.361525869718 C 3.676152036549 0.560674628378 0.361526408600 C -1.235448526667 -0.639305516625 -0.299049655388 C 1.235448793294 0.639306479263 0.299049539435 C -1.214571456455 0.709662751594 0.232957779612 C 1.214571555321 -0.709661513314 -0.232958282063 C -3.654484488508 0.785420830853 0.169379232817 C 3.654484455421 -0.785420206682 -0.169380852590 N -4.797719815545 1.492305246629 0.403975238776 N 4.797719617229 -1.492305065200 -0.403976800710 H -7.050954357012 -0.822417133430 -0.593797878546 H 7.050954141455 0.822415917059 0.593799620990 H -5.015306808198 -2.141393496541 -1.035261767627 H 5.015306806519 2.141391756999 1.035264836174 H -6.829931581991 1.505340860964 0.331306537681 H 6.829931462157 -1.505339984971 -0.331310068922 H -2.502274490432 -2.252457733565 -0.982788968736 H 2.502275198367 2.252456843443 0.982790484801 H -0.038433587703 -2.321373869252 -0.915602394545 H 0.038433971711 2.321374392371 0.915601804002 H -2.435849075981 2.396702907901 0.850538793477 H 2.435848256115 -2.396702034243 -0.850540902675 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:54:44 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935865089 -0.402480097390 -0.390950270850 12.000000000000 C 6.071935635488 0.402478939948 0.390952041205 12.000000000000 C -4.941671553583 -1.135913682087 -0.636497164598 12.000000000000 C 4.941671413111 1.135912705385 0.636498734181 12.000000000000 C -5.945189751601 0.911396994589 0.131292020937 12.000000000000 C 5.945189640655 -0.911397510062 -0.131291677054 12.000000000000 C -2.477987364297 -1.244016213212 -0.584746778409 12.000000000000 C 2.477987658148 1.244015980553 0.584747769390 12.000000000000 C -0.021737728930 -1.313329451638 -0.518006834294 12.000000000000 C 0.021738122880 1.313330430573 0.518006333615 12.000000000000 C -2.432560448879 1.389281590552 0.453954049174 12.000000000000 C 2.432560201035 -1.389280810343 -0.453955058142 12.000000000000 C -3.676152064583 -0.560674938499 -0.361525869718 12.000000000000 C 3.676152036549 0.560674628378 0.361526408600 12.000000000000 C -1.235448526667 -0.639305516625 -0.299049655388 12.000000000000 C 1.235448793294 0.639306479263 0.299049539435 12.000000000000 C -1.214571456455 0.709662751594 0.232957779612 12.000000000000 C 1.214571555321 -0.709661513314 -0.232958282063 12.000000000000 C -3.654484488508 0.785420830853 0.169379232817 12.000000000000 C 3.654484455421 -0.785420206682 -0.169380852590 12.000000000000 N -4.797719815545 1.492305246629 0.403975238776 14.003074004430 N 4.797719617229 -1.492305065200 -0.403976800710 14.003074004430 H -7.050954357012 -0.822417133430 -0.593797878546 1.007825032230 H 7.050954141455 0.822415917059 0.593799620990 1.007825032230 H -5.015306808198 -2.141393496541 -1.035261767627 1.007825032230 H 5.015306806519 2.141391756999 1.035264836174 1.007825032230 H -6.829931581991 1.505340860964 0.331306537681 1.007825032230 H 6.829931462157 -1.505339984971 -0.331310068922 1.007825032230 H -2.502274490432 -2.252457733565 -0.982788968736 1.007825032230 H 2.502275198367 2.252456843443 0.982790484801 1.007825032230 H -0.038433587703 -2.321373869252 -0.915602394545 1.007825032230 H 0.038433971711 2.321374392371 0.915601804002 1.007825032230 H -2.435849075981 2.396702907901 0.850538793477 1.007825032230 H 2.435848256115 -2.396702034243 -0.850540902675 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26951 B = 118.97217 C = 109.21888 [MHz] Nuclear repulsion = 1506.666254937003487 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778049325E-05. Reciprocal condition number of the overlap matrix is 8.2336418875E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829275895099 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134712155 -1.73386e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276948413 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025261612 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612074466 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592111312 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746069870 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793230729 -4.71609e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798084713 -4.85398e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798544076 -4.59363e-09 7.74467e-08 DIIS @DF-RKS iter 10: -879.06931798611026 -6.69502e-10 1.81159e-08 DIIS @DF-RKS iter 11: -879.06931798614346 -3.31966e-11 8.36382e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798614346 => Energetics <= Nuclear Repulsion Energy = 1506.6662549370034867 One-Electron Energy = -4179.4616868814355257 Two-Electron Energy = 1896.5642950194653622 DFT Exchange-Correlation Energy = -102.8381810611767833 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179861434601 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000000 0.0000002 0.0000002 Dipole Y : 0.0000033 0.0000152 0.0000185 Dipole Z : 0.0000115 -0.0000039 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:55:27 2023 Module time: user time = 165.69 seconds = 2.76 minutes system time = 2.66 seconds = 0.04 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 8681.86 seconds = 144.70 minutes system time = 177.11 seconds = 2.95 minutes total time = 2318 seconds = 38.63 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:55:27 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935865089 -0.402480097390 -0.390950270850 12.000000000000 C 6.071935635488 0.402478939948 0.390952041205 12.000000000000 C -4.941671553583 -1.135913682087 -0.636497164598 12.000000000000 C 4.941671413111 1.135912705385 0.636498734181 12.000000000000 C -5.945189751601 0.911396994589 0.131292020937 12.000000000000 C 5.945189640655 -0.911397510062 -0.131291677054 12.000000000000 C -2.477987364297 -1.244016213212 -0.584746778409 12.000000000000 C 2.477987658148 1.244015980553 0.584747769390 12.000000000000 C -0.021737728930 -1.313329451638 -0.518006834294 12.000000000000 C 0.021738122880 1.313330430573 0.518006333615 12.000000000000 C -2.432560448879 1.389281590552 0.453954049174 12.000000000000 C 2.432560201035 -1.389280810343 -0.453955058142 12.000000000000 C -3.676152064583 -0.560674938499 -0.361525869718 12.000000000000 C 3.676152036549 0.560674628378 0.361526408600 12.000000000000 C -1.235448526667 -0.639305516625 -0.299049655388 12.000000000000 C 1.235448793294 0.639306479263 0.299049539435 12.000000000000 C -1.214571456455 0.709662751594 0.232957779612 12.000000000000 C 1.214571555321 -0.709661513314 -0.232958282063 12.000000000000 C -3.654484488508 0.785420830853 0.169379232817 12.000000000000 C 3.654484455421 -0.785420206682 -0.169380852590 12.000000000000 N -4.797719815545 1.492305246629 0.403975238776 14.003074004430 N 4.797719617229 -1.492305065200 -0.403976800710 14.003074004430 H -7.050954357012 -0.822417133430 -0.593797878546 1.007825032230 H 7.050954141455 0.822415917059 0.593799620990 1.007825032230 H -5.015306808198 -2.141393496541 -1.035261767627 1.007825032230 H 5.015306806519 2.141391756999 1.035264836174 1.007825032230 H -6.829931581991 1.505340860964 0.331306537681 1.007825032230 H 6.829931462157 -1.505339984971 -0.331310068922 1.007825032230 H -2.502274490432 -2.252457733565 -0.982788968736 1.007825032230 H 2.502275198367 2.252456843443 0.982790484801 1.007825032230 H -0.038433587703 -2.321373869252 -0.915602394545 1.007825032230 H 0.038433971711 2.321374392371 0.915601804002 1.007825032230 H -2.435849075981 2.396702907901 0.850538793477 1.007825032230 H 2.435848256115 -2.396702034243 -0.850540902675 1.007825032230 Nuclear repulsion = 1506.666254937003487 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699011 Total Blocks = 5118 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154583279 0.011046081628 0.004267311784 2 0.002154566237 -0.011046146083 -0.004267292678 3 0.013043482748 -0.003799143897 -0.000996780502 4 -0.013043572515 0.003799210168 0.000996668830 5 -0.010166091236 -0.009697827067 -0.004207713778 6 0.010166136549 0.009697649611 0.004208079190 7 0.006407441627 -0.007516898472 -0.002714718363 8 -0.006407346293 0.007516886557 0.002714821871 9 0.000206194263 -0.006620112083 -0.002599033171 10 -0.000205908476 0.006620205295 0.002599044226 11 0.002648000394 0.005670846906 0.002334664355 12 -0.002648112551 -0.005670786684 -0.002334448215 13 -0.013478318960 0.007840205850 0.002571466281 14 0.013478337294 -0.007840283453 -0.002571409509 15 -0.003246429208 0.008134934042 0.003079132595 16 0.003246601427 -0.008135005876 -0.003079213077 17 -0.003099322226 -0.008133838307 -0.003321648735 18 0.003099161561 0.008133700447 0.003321599133 19 -0.010724035599 -0.001691894449 -0.001077166722 20 0.010723985440 0.001691770971 0.001076713242 21 0.015615026830 -0.000148357364 0.000539384178 22 -0.015615155238 0.000148455734 -0.000539303711 23 0.000405524095 -0.001874006018 -0.000722478726 24 -0.000405531576 0.001874027213 0.000722433470 25 -0.001732556127 0.000504693363 0.000132456209 26 0.001732561672 -0.000504679682 -0.000132405942 27 0.002719989773 -0.000120950258 0.000056351454 28 -0.002720017939 0.000121052817 -0.000056537444 29 -0.000110222056 0.000374045893 0.000143058418 30 0.000110216303 -0.000374048131 -0.000143085559 31 0.000008567285 0.000540545034 0.000213190131 32 -0.000008581098 -0.000540464416 -0.000213157869 33 0.000483768901 -0.000301050144 -0.000100049930 34 -0.000483777875 0.000301180802 0.000100068432 *** tstop() called on red465.cluster.local at Wed Feb 15 19:55:46 2023 Module time: user time = 66.97 seconds = 1.12 minutes system time = 1.53 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 8748.83 seconds = 145.81 minutes system time = 178.64 seconds = 2.98 minutes total time = 2337 seconds = 38.95 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429584 -0.76057716 -0.73878894 6.000000 12.000000 11.47429540 0.76057497 0.73879229 6.000000 12.000000 -9.33840584 -2.14656576 -1.20280532 6.000000 12.000000 9.33840557 2.14656392 1.20280829 6.000000 12.000000 -11.23478039 1.72229071 0.24810596 6.000000 12.000000 11.23478018 -1.72229169 -0.24810531 6.000000 12.000000 -4.68271746 -2.35084994 -1.10501126 6.000000 12.000000 4.68271802 2.35084950 1.10501314 6.000000 12.000000 -0.04107835 -2.48183298 -0.97889105 6.000000 12.000000 0.04107910 2.48183483 0.97889010 6.000000 12.000000 -4.59687303 2.62536172 0.85784883 6.000000 12.000000 4.59687256 -2.62536024 -0.85785073 6.000000 12.000000 -6.94692060 -1.05952208 -0.68318488 6.000000 12.000000 6.94692054 1.05952149 0.68318590 6.000000 12.000000 -2.33465936 -1.20811234 -0.56512195 6.000000 12.000000 2.33465986 1.20811416 0.56512173 6.000000 12.000000 -2.29520741 1.34106824 0.44022640 6.000000 12.000000 2.29520760 -1.34106590 -0.44022735 6.000000 12.000000 -6.90597481 1.48423026 0.32008036 6.000000 12.000000 6.90597475 -1.48422908 -0.32008342 7.000000 14.003074 -9.06637648 2.82004821 0.76340256 7.000000 14.003074 9.06637610 -2.82004787 -0.76340551 1.000000 1.007825 -13.32437266 -1.55414314 -1.12211536 1.000000 1.007825 13.32437225 1.55414084 1.12211866 1.000000 1.007825 -9.47755630 -4.04664724 -1.95636121 1.000000 1.007825 9.47755630 4.04664395 1.95636701 1.000000 1.007825 -12.90670015 2.84468195 0.62607862 1.000000 1.007825 12.90669992 -2.84468030 -0.62608529 1.000000 1.007825 -4.72861348 -4.25652823 -1.85720199 1.000000 1.007825 4.72861482 4.25652654 1.85720485 1.000000 1.007825 -0.07262895 -4.38676085 -1.73023777 1.000000 1.007825 0.07262968 4.38676184 1.73023665 1.000000 1.007825 -4.60308764 4.52911210 1.60728538 1.000000 1.007825 4.60308609 -4.52911045 -1.60728936 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.277000 B(1,5,27) = 2.096753 120.135119 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135131 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430495 B(3,13,19) = 2.051209 117.525597 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430487 B(4,14,20) = 2.051209 117.525593 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520603 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557249 B(7,15,17) = 2.077804 119.049376 B(8,14,20) = 2.095162 120.043919 B(8,16,10) = 2.121575 121.557278 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393375 B(9,18,12) = 2.118116 121.359118 B(9,18,16) = 2.079144 119.126197 B(10,16,18) = 2.083807 119.393366 B(10,17,11) = 2.118117 121.359161 B(10,17,15) = 2.079144 119.126175 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440288 B(11,19,21) = 2.066304 118.390489 B(12,18,16) = 2.085925 119.514685 B(12,20,14) = 2.084626 119.440274 B(12,20,22) = 2.066304 118.390489 B(13,3,25) = 2.104240 120.564085 B(13,7,15) = 2.109643 120.873650 B(13,7,29) = 2.087731 119.618202 B(13,19,21) = 2.132255 122.169223 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169237 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480435 B(15,9,31) = 2.082797 119.335463 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078115 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184101 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407713 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03389 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03390 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00226 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00261 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49399 119.49593 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61668 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19303 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83931 123.26980 B(3,13,19) 117.52560 -0.00020 -0.62781 116.89778 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83932 123.26981 B(4,14,20) 117.52559 -0.00020 -0.62782 116.89777 B(5,1,23) 120.52061 -0.00015 -0.71650 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88485 B(6,2,24) 120.52060 -0.00015 -0.71650 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88483 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83241 B(7,15,9) 121.55725 0.00017 0.63632 122.19357 B(7,15,17) 119.04938 -0.00010 -0.35590 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35588 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28042 119.11295 B(9,18,12) 121.35912 0.00019 0.68689 122.04601 B(9,18,16) 119.12620 -0.00004 -0.20493 118.92127 B(10,16,18) 119.39337 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68684 122.04600 B(10,17,15) 119.12618 -0.00004 -0.20490 118.92127 B(11,17,15) 119.51466 -0.00015 -0.48194 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22861 119.21168 B(11,19,21) 118.39049 0.00013 0.30508 118.69557 B(12,18,16) 119.51469 -0.00015 -0.48196 119.03273 B(12,20,14) 119.44027 -0.00003 -0.22860 119.21167 B(12,20,22) 118.39049 0.00013 0.30507 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07647 122.09276 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53190 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09277 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48044 0.00011 0.48533 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38507 119.12307 B(16,10,17) 121.48045 0.00011 0.48533 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07812 0.00014 0.61971 121.69783 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93792 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35836 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821489774 -0.4064229949 -0.3928969651 C 6.0821487948 0.4064256601 0.3928946152 C -4.9584722414 -1.1368070761 -0.6374926715 C 4.9584714114 1.1368077827 0.6374928988 C -5.9486236918 0.9157160281 0.1328543823 C 5.9486247723 -0.9157118453 -0.1328606937 C -2.4829335070 -1.2413256765 -0.5838762358 C 2.4829327380 1.2413247865 0.5838762987 C -0.0215062552 -1.3099098771 -0.5166496496 C 0.0215060839 1.3099075816 0.5166515165 C -2.4381202784 1.3823556898 0.4510150234 C 2.4381210532 -1.3823563372 -0.4510156528 C -3.6768697254 -0.5682669959 -0.3645420474 C 3.6768693053 0.5682670046 0.3645422554 C -1.2349938506 -0.6433231014 -0.3006125552 C 1.2349934621 0.6433213826 0.3006142439 C -1.2139489189 0.7120235586 0.2339128035 C 1.2139490531 -0.7120250474 -0.2339116881 C -3.6573462812 0.7834318153 0.1684914541 C 3.6573468540 -0.7834323562 -0.1684896325 N -4.8125208130 1.4933134310 0.4038051569 N 4.8125221847 -1.4933114723 -0.4038085358 H -7.0681363098 -0.8107417027 -0.5898585160 H 7.0681356618 0.8107433712 0.5898605401 H -5.0234442025 -2.1435865305 -1.0364386166 H 5.0234426697 2.1435867168 1.0364396765 H -6.8416022245 1.5052459253 0.3308239968 H 6.8416033695 -1.5052446569 -0.3308215029 H -2.5067347767 -2.2503949937 -0.9821476639 H 2.5067335819 2.2503936225 0.9821478190 H -0.0374869246 -2.3188292820 -0.9145627584 H 0.0374867632 2.3188265830 0.9145639516 H -2.4488514143 2.3902392010 0.8474969118 H 2.4488526339 -2.3902401944 -0.8474981591 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082148977409 -0.406422994881 -0.392896965098 C 6.082148794776 0.406425660127 0.392894615171 C -4.958472241386 -1.136807076120 -0.637492671512 C 4.958471411441 1.136807782745 0.637492898837 C -5.948623691751 0.915716028080 0.132854382293 C 5.948624772267 -0.915711845305 -0.132860693705 C -2.482933506981 -1.241325676508 -0.583876235806 C 2.482932738030 1.241324786466 0.583876298742 C -0.021506255181 -1.309909877126 -0.516649649650 C 0.021506083935 1.309907581649 0.516651516515 C -2.438120278439 1.382355689843 0.451015023418 C 2.438121053190 -1.382356337231 -0.451015652817 C -3.676869725423 -0.568266995921 -0.364542047385 C 3.676869305325 0.568267004603 0.364542255408 C -1.234993850643 -0.643323101438 -0.300612555168 C 1.234993462080 0.643321382643 0.300614243877 C -1.213948918880 0.712023558582 0.233912803488 C 1.213949053066 -0.712025047447 -0.233911688134 C -3.657346281190 0.783431815255 0.168491454131 C 3.657346854031 -0.783432356232 -0.168489632485 N -4.812520813003 1.493313430950 0.403805156939 N 4.812522184747 -1.493311472316 -0.403808535760 H -7.068136309823 -0.810741702668 -0.589858516044 H 7.068135661778 0.810743371174 0.589860540067 H -5.023444202548 -2.143586530525 -1.036438616642 H 5.023442669671 2.143586716780 1.036439676472 H -6.841602224518 1.505245925289 0.330823996780 H 6.841603369507 -1.505244656901 -0.330821502860 H -2.506734776709 -2.250394993690 -0.982147663918 H 2.506733581881 2.250393622518 0.982147819004 H -0.037486924582 -2.318829281969 -0.914562758396 H 0.037486763180 2.318826582957 0.914563951597 H -2.448851414325 2.390239200974 0.847496911752 H 2.448852633886 -2.390240194354 -0.847498159114 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:55:47 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148977409 -0.406422994881 -0.392896965098 12.000000000000 C 6.082148794776 0.406425660127 0.392894615171 12.000000000000 C -4.958472241386 -1.136807076120 -0.637492671512 12.000000000000 C 4.958471411441 1.136807782745 0.637492898837 12.000000000000 C -5.948623691751 0.915716028080 0.132854382293 12.000000000000 C 5.948624772267 -0.915711845305 -0.132860693705 12.000000000000 C -2.482933506981 -1.241325676508 -0.583876235806 12.000000000000 C 2.482932738030 1.241324786466 0.583876298742 12.000000000000 C -0.021506255181 -1.309909877126 -0.516649649650 12.000000000000 C 0.021506083935 1.309907581649 0.516651516515 12.000000000000 C -2.438120278439 1.382355689843 0.451015023418 12.000000000000 C 2.438121053190 -1.382356337231 -0.451015652817 12.000000000000 C -3.676869725423 -0.568266995921 -0.364542047385 12.000000000000 C 3.676869305325 0.568267004603 0.364542255408 12.000000000000 C -1.234993850643 -0.643323101438 -0.300612555168 12.000000000000 C 1.234993462080 0.643321382643 0.300614243877 12.000000000000 C -1.213948918880 0.712023558582 0.233912803488 12.000000000000 C 1.213949053066 -0.712025047447 -0.233911688134 12.000000000000 C -3.657346281190 0.783431815255 0.168491454131 12.000000000000 C 3.657346854031 -0.783432356232 -0.168489632485 12.000000000000 N -4.812520813003 1.493313430950 0.403805156939 14.003074004430 N 4.812522184747 -1.493311472316 -0.403808535760 14.003074004430 H -7.068136309823 -0.810741702668 -0.589858516044 1.007825032230 H 7.068135661778 0.810743371174 0.589860540067 1.007825032230 H -5.023444202548 -2.143586530525 -1.036438616642 1.007825032230 H 5.023442669671 2.143586716780 1.036439676472 1.007825032230 H -6.841602224518 1.505245925289 0.330823996780 1.007825032230 H 6.841603369507 -1.505244656901 -0.330821502860 1.007825032230 H -2.506734776709 -2.250394993690 -0.982147663918 1.007825032230 H 2.506733581881 2.250393622518 0.982147819004 1.007825032230 H -0.037486924582 -2.318829281969 -0.914562758396 1.007825032230 H 0.037486763180 2.318826582957 0.914563951597 1.007825032230 H -2.448851414325 2.390239200974 0.847496911752 1.007825032230 H 2.448852633886 -2.390240194354 -0.847498159114 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88771 B = 118.55788 C = 108.87376 [MHz] Nuclear repulsion = 1505.230770055327412 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.488 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523439640E-05. Reciprocal condition number of the overlap matrix is 8.0510467176E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954978027841 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065107808 -1.31087e-03 3.42488e-05 DIIS @DF-RKS iter 2: -879.07072510917510 1.35542e-04 5.10297e-05 DIIS @DF-RKS iter 3: -879.07098929179483 -2.64183e-04 8.26110e-06 DIIS @DF-RKS iter 4: -879.07099614936567 -6.85757e-06 2.69652e-06 DIIS @DF-RKS iter 5: -879.07099692335191 -7.73986e-07 7.73841e-07 DIIS @DF-RKS iter 6: -879.07099699385435 -7.05024e-08 4.62582e-07 DIIS @DF-RKS iter 7: -879.07099701670381 -2.28495e-08 1.78765e-07 DIIS @DF-RKS iter 8: -879.07099702034930 -3.64548e-09 4.82471e-08 DIIS @DF-RKS iter 9: -879.07099702058565 -2.36355e-10 2.25963e-08 DIIS @DF-RKS iter 10: -879.07099702063840 -5.27507e-11 1.03853e-08 DIIS @DF-RKS iter 11: -879.07099702065148 -1.30740e-11 4.69797e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890807 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756061 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101287 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874366 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100851 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372285 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529591 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655726 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804275 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884089 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044959 312A 2.079207 313A 2.082755 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225864 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461615 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589247 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648871 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891161 384A 2.899891 385A 2.904644 386A 2.936052 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966414 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346006 407A 3.356049 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445960 413A 3.454982 414A 3.470205 415A 3.480173 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656963 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219333 446A 5.222887 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077384 460A 24.090282 461A 24.095815 462A 24.109519 463A 24.125204 464A 24.132184 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702065148 => Energetics <= Nuclear Repulsion Energy = 1505.2307700553274117 One-Electron Energy = -4176.5675604997531991 Two-Electron Energy = 1895.0982424675282800 DFT Exchange-Correlation Energy = -102.8324490437540533 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970206515891 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000144 0.0000137 -0.0000007 Dipole Y : -0.0000191 0.0000220 0.0000029 Dipole Z : 0.0000648 -0.0000600 0.0000048 Magnitude : 0.0000057 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:56:31 2023 Module time: user time = 165.80 seconds = 2.76 minutes system time = 2.86 seconds = 0.05 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 8920.68 seconds = 148.68 minutes system time = 181.61 seconds = 3.03 minutes total time = 2382 seconds = 39.70 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:56:31 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082148977409 -0.406422994881 -0.392896965098 12.000000000000 C 6.082148794776 0.406425660127 0.392894615171 12.000000000000 C -4.958472241386 -1.136807076120 -0.637492671512 12.000000000000 C 4.958471411441 1.136807782745 0.637492898837 12.000000000000 C -5.948623691751 0.915716028080 0.132854382293 12.000000000000 C 5.948624772267 -0.915711845305 -0.132860693705 12.000000000000 C -2.482933506981 -1.241325676508 -0.583876235806 12.000000000000 C 2.482932738030 1.241324786466 0.583876298742 12.000000000000 C -0.021506255181 -1.309909877126 -0.516649649650 12.000000000000 C 0.021506083935 1.309907581649 0.516651516515 12.000000000000 C -2.438120278439 1.382355689843 0.451015023418 12.000000000000 C 2.438121053190 -1.382356337231 -0.451015652817 12.000000000000 C -3.676869725423 -0.568266995921 -0.364542047385 12.000000000000 C 3.676869305325 0.568267004603 0.364542255408 12.000000000000 C -1.234993850643 -0.643323101438 -0.300612555168 12.000000000000 C 1.234993462080 0.643321382643 0.300614243877 12.000000000000 C -1.213948918880 0.712023558582 0.233912803488 12.000000000000 C 1.213949053066 -0.712025047447 -0.233911688134 12.000000000000 C -3.657346281190 0.783431815255 0.168491454131 12.000000000000 C 3.657346854031 -0.783432356232 -0.168489632485 12.000000000000 N -4.812520813003 1.493313430950 0.403805156939 14.003074004430 N 4.812522184747 -1.493311472316 -0.403808535760 14.003074004430 H -7.068136309823 -0.810741702668 -0.589858516044 1.007825032230 H 7.068135661778 0.810743371174 0.589860540067 1.007825032230 H -5.023444202548 -2.143586530525 -1.036438616642 1.007825032230 H 5.023442669671 2.143586716780 1.036439676472 1.007825032230 H -6.841602224518 1.505245925289 0.330823996780 1.007825032230 H 6.841603369507 -1.505244656901 -0.330821502860 1.007825032230 H -2.506734776709 -2.250394993690 -0.982147663918 1.007825032230 H 2.506733581881 2.250393622518 0.982147819004 1.007825032230 H -0.037486924582 -2.318829281969 -0.914562758396 1.007825032230 H 0.037486763180 2.318826582957 0.914563951597 1.007825032230 H -2.448851414325 2.390239200974 0.847496911752 1.007825032230 H 2.448852633886 -2.390240194354 -0.847498159114 1.007825032230 Nuclear repulsion = 1505.230770055327412 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000700971901 0.003730629007 0.001442406299 2 0.000700946490 -0.003730576084 -0.001442429761 3 0.002786586514 -0.000310355652 -0.000015396189 4 -0.002786604945 0.000310290851 0.000015632807 5 0.000006401960 -0.003598238489 -0.001418031227 6 -0.000006283240 0.003598859379 0.001416771171 7 0.002214838993 -0.001160890062 -0.000372442338 8 -0.002214957307 0.001160965588 0.000372239737 9 0.000101011762 -0.001025262869 -0.000399852840 10 -0.000100883288 0.001025297842 0.000399987532 11 0.002026492838 0.000879849086 0.000423605292 12 -0.002026520587 -0.000879621492 -0.000424041684 13 -0.002312438628 -0.000395094613 -0.000244345362 14 0.002312371362 0.000395287164 0.000244190533 15 -0.001044051387 -0.000104158070 -0.000080934087 16 0.001043903587 0.000104406020 0.000081148842 17 -0.000804549212 0.000038049454 -0.000015896104 18 0.000804599405 -0.000037715842 0.000015961659 19 -0.004952151267 0.001323152171 0.000332551783 20 0.004952232550 -0.001323352641 -0.000331320113 21 0.001242555006 -0.000749076894 -0.000247436888 22 -0.001242477888 0.000748975221 0.000247197010 23 0.000120974258 -0.000586719002 -0.000226265581 24 -0.000120985961 0.000586629157 0.000226458978 25 -0.000642677252 0.000263936401 0.000079216272 26 0.000642675029 -0.000264023799 -0.000079368346 27 0.000708098944 0.000711931689 0.000308017485 28 -0.000708115678 -0.000712214929 -0.000307366136 29 -0.000275196660 0.000392426095 0.000144041267 30 0.000275197611 -0.000392688025 -0.000144086413 31 -0.000018941601 0.000331421096 0.000129774297 32 0.000018929198 -0.000331785620 -0.000129937386 33 -0.000122070626 -0.000404843978 -0.000164042727 34 0.000122061563 0.000404512274 0.000163991217 *** tstop() called on red465.cluster.local at Wed Feb 15 19:56:49 2023 Module time: user time = 66.63 seconds = 1.11 minutes system time = 1.62 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 8987.32 seconds = 149.79 minutes system time = 183.23 seconds = 3.05 minutes total time = 2400 seconds = 40.00 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359582 -0.76802815 -0.74246766 6.000000 12.000000 11.49359548 0.76803319 0.74246322 6.000000 12.000000 -9.37015454 -2.14825403 -1.20468656 6.000000 12.000000 9.37015297 2.14825537 1.20468699 6.000000 12.000000 -11.24126960 1.73045250 0.25105840 6.000000 12.000000 11.24127164 -1.73044460 -0.25107032 6.000000 12.000000 -4.69206432 -2.34576556 -1.10336618 6.000000 12.000000 4.69206286 2.34576388 1.10336630 6.000000 12.000000 -0.04064093 -2.47537092 -0.97632634 6.000000 12.000000 0.04064061 2.47536658 0.97632987 6.000000 12.000000 -4.60737959 2.61227366 0.85229487 6.000000 12.000000 4.60738105 -2.61227489 -0.85229606 6.000000 12.000000 -6.94827678 -1.07386899 -0.68888463 6.000000 12.000000 6.94827599 1.07386900 0.68888502 6.000000 12.000000 -2.33380014 -1.21570447 -0.56807540 6.000000 12.000000 2.33379941 1.21570122 0.56807859 6.000000 12.000000 -2.29403099 1.34552952 0.44203114 6.000000 12.000000 2.29403124 -1.34553233 -0.44202903 6.000000 12.000000 -6.91138282 1.48047157 0.31840270 6.000000 12.000000 6.91138390 -1.48047259 -0.31839926 7.000000 14.003074 -9.09434631 2.82195340 0.76308115 7.000000 14.003074 9.09434890 -2.82194970 -0.76308754 1.000000 1.007825 -13.35684184 -1.53207978 -1.11467105 1.000000 1.007825 13.35684062 1.53208293 1.11467487 1.000000 1.007825 -9.49293375 -4.05079147 -1.95858513 1.000000 1.007825 9.49293085 4.05079182 1.95858713 1.000000 1.007825 -12.92875446 2.84450255 0.62516675 1.000000 1.007825 12.92875663 -2.84450015 -0.62516204 1.000000 1.007825 -4.73704220 -4.25263021 -1.85599010 1.000000 1.007825 4.73703994 4.25262762 1.85599039 1.000000 1.007825 -0.07084002 -4.38195227 -1.72827314 1.000000 1.007825 0.07083972 4.38194717 1.72827539 1.000000 1.007825 -4.62765850 4.51689746 1.60153706 1.000000 1.007825 4.62766080 -4.51689934 -1.60153941 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622977 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083117 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085597 119.495930 B(1,3,25) = 2.110819 120.941021 B(1,5,21) = 2.174971 124.616681 B(1,5,27) = 2.084570 119.437083 B(2,4,14) = 2.085598 119.495943 B(2,4,26) = 2.110819 120.941012 B(2,6,22) = 2.174971 124.616683 B(2,6,28) = 2.084571 119.437093 B(3,1,5) = 2.077151 119.012002 B(3,1,23) = 2.115058 121.183886 B(3,13,7) = 2.151464 123.269801 B(3,13,19) = 2.040251 116.897784 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183890 B(4,14,8) = 2.151464 123.269809 B(4,14,20) = 2.040251 116.897774 B(5,1,23) = 2.090976 119.804112 B(5,21,19) = 2.057479 117.884845 B(6,2,24) = 2.090976 119.804107 B(6,22,20) = 2.057478 117.884826 B(7,13,19) = 2.091470 119.832415 B(7,15,9) = 2.132680 122.193570 B(7,15,17) = 2.071592 118.693479 B(8,14,20) = 2.091470 119.832418 B(8,16,10) = 2.132680 122.193567 B(8,16,18) = 2.071592 118.693474 B(9,15,17) = 2.078913 119.112951 B(9,18,12) = 2.130105 122.046006 B(9,18,16) = 2.075568 118.921267 B(10,16,18) = 2.078913 119.112959 B(10,17,11) = 2.130105 122.046001 B(10,17,15) = 2.075568 118.921275 B(11,17,15) = 2.077513 119.032724 B(11,19,13) = 2.080636 119.211676 B(11,19,21) = 2.071628 118.695567 B(12,18,16) = 2.077513 119.032727 B(12,20,14) = 2.080636 119.211673 B(12,20,22) = 2.071628 118.695556 B(13,3,25) = 2.086769 119.563049 B(13,7,15) = 2.121131 121.531880 B(13,7,29) = 2.082964 119.345043 B(13,19,21) = 2.130921 122.092757 B(14,4,26) = 2.086769 119.563045 B(14,8,16) = 2.121132 121.531904 B(14,8,30) = 2.082964 119.345026 B(14,20,22) = 2.130921 122.092770 B(15,7,29) = 2.079090 119.123077 B(15,9,18) = 2.128704 121.965762 B(15,9,31) = 2.078623 119.096314 B(16,8,30) = 2.079090 119.123070 B(16,10,17) = 2.128705 121.965786 B(16,10,32) = 2.078623 119.096302 B(17,10,32) = 2.075858 118.937912 B(17,11,19) = 2.124028 121.697826 B(17,11,33) = 2.101880 120.428841 B(18,9,31) = 2.075858 118.937924 B(18,12,20) = 2.124027 121.697804 B(18,12,34) = 2.101880 120.428847 B(19,11,33) = 2.057278 117.873333 B(20,12,34) = 2.057278 117.873349 B(21,5,27) = 2.023644 115.946237 B(22,6,28) = 2.023643 115.946224 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00196 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00144 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01639 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03318 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02675 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61668 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18389 0.00005 0.30953 121.49341 B(3,13,7) 123.26980 -0.00003 -0.00762 123.26218 B(3,13,19) 116.89778 0.00004 0.08351 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26981 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89777 0.00004 0.08352 116.98130 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51462 B(5,21,19) 117.88485 0.00001 0.04139 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51461 B(6,22,20) 117.88483 0.00001 0.04141 117.92623 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75652 B(7,15,9) 122.19357 -0.00000 0.02030 122.21387 B(7,15,17) 118.69348 -0.00000 -0.00998 118.68350 B(8,14,20) 119.83242 -0.00002 -0.07590 119.75652 B(8,16,10) 122.19357 -0.00000 0.02030 122.21387 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68351 B(9,15,17) 119.11295 0.00000 -0.01033 119.10262 B(9,18,12) 122.04601 0.00001 0.05869 122.10470 B(9,18,16) 118.92127 0.00001 0.01064 118.93191 B(10,16,18) 119.11296 0.00000 -0.01034 119.10262 B(10,17,11) 122.04600 0.00001 0.05869 122.10469 B(10,17,15) 118.92127 0.00001 0.01064 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06933 118.96340 B(11,19,13) 119.21168 0.00006 0.16792 119.37960 B(11,19,21) 118.69557 -0.00002 -0.05662 118.63895 B(12,18,16) 119.03273 -0.00002 -0.06934 118.96339 B(12,20,14) 119.21167 0.00006 0.16794 119.37961 B(12,20,22) 118.69556 -0.00002 -0.05662 118.63893 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03206 121.56394 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09276 -0.00004 -0.11131 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53190 -0.00000 0.03203 121.56393 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09277 -0.00004 -0.11131 121.98146 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10833 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00032 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69783 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01345 120.41539 B(18,9,31) 118.93792 0.00000 -0.01171 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93158 B(21,5,27) 115.94624 0.00010 0.45658 116.40281 B(22,6,28) 115.94622 0.00010 0.45658 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00109 0.00109 D(3,1,5,27) 180.00000 -0.00000 -0.00106 179.99894 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 -0.00082 179.99918 D(3,13,19,21) -0.00000 0.00000 0.00103 0.00103 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00085 179.99915 D(5,21,19,11) 180.00000 0.00000 0.00112 180.00112 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00095 -0.00095 D(7,13,19,21) 180.00000 0.00000 0.00090 180.00090 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 -0.00089 179.99911 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00104 0.00104 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00174 180.00174 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00090 180.00090 D(21,5,1,23) 180.00000 0.00000 0.00128 180.00128 D(21,19,11,33) 0.00000 -0.00000 -0.00105 -0.00105 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00105 -0.00105 D(23,1,5,27) 0.00000 -0.00000 -0.00087 -0.00087 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806511459 -0.4083747562 -0.3936016142 C 6.0806508272 0.4083724170 0.3936085875 C -4.9584280827 -1.1372824978 -0.6376758115 C 4.9584277881 1.1372811776 0.6376798794 C -5.9467061872 0.9178621734 0.1337956527 C 5.9467055450 -0.9178697081 -0.1337754431 C -2.4832546074 -1.2399135024 -0.5833363968 C 2.4832543890 1.2399132525 0.5833366655 C -0.0224864599 -1.3092929831 -0.5164510584 C 0.0224866138 1.3092957110 0.5164425865 C -2.4365594706 1.3824369470 0.4511040554 C 2.4365597954 -1.3824371213 -0.4511043663 C -3.6742695979 -0.5679525357 -0.3643234512 C 3.6742695368 0.5679528167 0.3643231003 C -1.2342666922 -0.6427846379 -0.3003801762 C 1.2342668893 0.6427870531 0.3003728838 C -1.2121250268 0.7126554628 0.2342271180 C 1.2121252519 -0.7126539390 -0.2342323170 C -3.6522945066 0.7834167413 0.1686611323 C 3.6522950192 -0.7834126989 -0.1686708964 N -4.8105849193 1.4948202601 0.4044782588 N 4.8105847028 -1.4948246580 -0.4044665472 H -7.0686511413 -0.8079151373 -0.5887716553 H 7.0686514845 0.8079200589 0.5887605013 H -5.0172375987 -2.1448963969 -1.0367085065 H 5.0172371471 2.1448943423 1.0367144884 H -6.8446849890 1.5014526504 0.3292113057 H 6.8446853330 -1.5014503513 -0.3292159350 H -2.5053689790 -2.2497332363 -0.9818383202 H 2.5053685609 2.2497330495 0.9818385053 H -0.0388693039 -2.3188058149 -0.9146117104 H 0.0388693415 2.3188074651 0.9146061489 H -2.4475400696 2.3910240979 0.8478587218 H 2.4475405523 -2.3910257013 -0.8478553860 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080651145870 -0.408374756206 -0.393601614212 C 6.080650827237 0.408372417033 0.393608587549 C -4.958428082737 -1.137282497784 -0.637675811476 C 4.958427788120 1.137281177642 0.637679879435 C -5.946706187154 0.917862173439 0.133795652703 C 5.946705545040 -0.917869708105 -0.133775443096 C -2.483254607450 -1.239913502402 -0.583336396839 C 2.483254389024 1.239913252467 0.583336665533 C -0.022486459902 -1.309292983084 -0.516451058437 C 0.022486613833 1.309295710950 0.516442586462 C -2.436559470626 1.382436946990 0.451104055353 C 2.436559795389 -1.382437121287 -0.451104366327 C -3.674269597911 -0.567952535749 -0.364323451241 C 3.674269536804 0.567952816654 0.364323100264 C -1.234266692217 -0.642784637897 -0.300380176178 C 1.234266889348 0.642787053060 0.300372883779 C -1.212125026842 0.712655462822 0.234227118027 C 1.212125251912 -0.712653939042 -0.234232317043 C -3.652294506598 0.783416741263 0.168661132334 C 3.652295019183 -0.783412698915 -0.168670896352 N -4.810584919271 1.494820260051 0.404478258839 N 4.810584702807 -1.494824658020 -0.404466547181 H -7.068651141293 -0.807915137276 -0.588771655276 H 7.068651484523 0.807920058948 0.588760501297 H -5.017237598656 -2.144896396898 -1.036708506515 H 5.017237147108 2.144894342267 1.036714488435 H -6.844684989021 1.501452650356 0.329211305698 H 6.844685332969 -1.501450351258 -0.329215934998 H -2.505368978974 -2.249733236329 -0.981838320181 H 2.505368560943 2.249733049515 0.981838505336 H -0.038869303864 -2.318805814863 -0.914611710432 H 0.038869341490 2.318807465087 0.914606148895 H -2.447540069630 2.391024097891 0.847858721844 H 2.447540552284 -2.391025701322 -0.847855385995 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:56:51 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651145870 -0.408374756206 -0.393601614212 12.000000000000 C 6.080650827237 0.408372417033 0.393608587549 12.000000000000 C -4.958428082737 -1.137282497784 -0.637675811476 12.000000000000 C 4.958427788120 1.137281177642 0.637679879435 12.000000000000 C -5.946706187154 0.917862173439 0.133795652703 12.000000000000 C 5.946705545040 -0.917869708105 -0.133775443096 12.000000000000 C -2.483254607450 -1.239913502402 -0.583336396839 12.000000000000 C 2.483254389024 1.239913252467 0.583336665533 12.000000000000 C -0.022486459902 -1.309292983084 -0.516451058437 12.000000000000 C 0.022486613833 1.309295710950 0.516442586462 12.000000000000 C -2.436559470626 1.382436946990 0.451104055353 12.000000000000 C 2.436559795389 -1.382437121287 -0.451104366327 12.000000000000 C -3.674269597911 -0.567952535749 -0.364323451241 12.000000000000 C 3.674269536804 0.567952816654 0.364323100264 12.000000000000 C -1.234266692217 -0.642784637897 -0.300380176178 12.000000000000 C 1.234266889348 0.642787053060 0.300372883779 12.000000000000 C -1.212125026842 0.712655462822 0.234227118027 12.000000000000 C 1.212125251912 -0.712653939042 -0.234232317043 12.000000000000 C -3.652294506598 0.783416741263 0.168661132334 12.000000000000 C 3.652295019183 -0.783412698915 -0.168670896352 12.000000000000 N -4.810584919271 1.494820260051 0.404478258839 14.003074004430 N 4.810584702807 -1.494824658020 -0.404466547181 14.003074004430 H -7.068651141293 -0.807915137276 -0.588771655276 1.007825032230 H 7.068651484523 0.807920058948 0.588760501297 1.007825032230 H -5.017237598656 -2.144896396898 -1.036708506515 1.007825032230 H 5.017237147108 2.144894342267 1.036714488435 1.007825032230 H -6.844684989021 1.501452650356 0.329211305698 1.007825032230 H 6.844685332969 -1.501450351258 -0.329215934998 1.007825032230 H -2.505368978974 -2.249733236329 -0.981838320181 1.007825032230 H 2.505368560943 2.249733049515 0.981838505336 1.007825032230 H -0.038869303864 -2.318805814863 -0.914611710432 1.007825032230 H 0.038869341490 2.318807465087 0.914606148895 1.007825032230 H -2.447540069630 2.391024097891 0.847858721844 1.007825032230 H 2.447540552284 -2.391025701322 -0.847855385995 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33801 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439915433314354 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5087 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.486 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004405600E-05. Reciprocal condition number of the overlap matrix is 7.9692468055E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115051940582 -8.79071e+02 6.24051e-05 @DF-RKS iter 1: -879.07111740671610 3.31127e-05 1.01773e-05 DIIS @DF-RKS iter 2: -879.07108856472132 2.88420e-05 1.83542e-05 DIIS @DF-RKS iter 3: -879.07113083536785 -4.22706e-05 2.69653e-06 DIIS @DF-RKS iter 4: -879.07113158416655 -7.48799e-07 1.01966e-06 DIIS @DF-RKS iter 5: -879.07113169603304 -1.11866e-07 3.34077e-07 DIIS @DF-RKS iter 6: -879.07113170784942 -1.18164e-08 1.97939e-07 DIIS @DF-RKS iter 7: -879.07113171244634 -4.59693e-09 5.20670e-08 DIIS @DF-RKS iter 8: -879.07113171268816 -2.41812e-10 2.42356e-08 DIIS @DF-RKS iter 9: -879.07113171276160 -7.34417e-11 4.63698e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180802 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412292 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560716 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897172 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377130 336A 2.384923 337A 2.432387 338A 2.436547 339A 2.448909 340A 2.462331 341A 2.467629 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538014 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641168 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028910 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213006 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327001 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457868 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589464 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827148 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978536 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171276160 => Energetics <= Nuclear Repulsion Energy = 1505.4399154333143542 One-Electron Energy = -4176.9899060802408712 Two-Electron Energy = 1895.3109578634166610 DFT Exchange-Correlation Energy = -102.8320989292514298 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317127614848 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000040 -0.0000036 0.0000004 Dipole Y : 0.0000665 -0.0000558 0.0000107 Dipole Z : -0.0001411 0.0001340 -0.0000070 Magnitude : 0.0000128 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:57:29 2023 Module time: user time = 145.43 seconds = 2.42 minutes system time = 2.36 seconds = 0.04 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 9139.22 seconds = 152.32 minutes system time = 185.72 seconds = 3.10 minutes total time = 2440 seconds = 40.67 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:57:29 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651145870 -0.408374756206 -0.393601614212 12.000000000000 C 6.080650827237 0.408372417033 0.393608587549 12.000000000000 C -4.958428082737 -1.137282497784 -0.637675811476 12.000000000000 C 4.958427788120 1.137281177642 0.637679879435 12.000000000000 C -5.946706187154 0.917862173439 0.133795652703 12.000000000000 C 5.946705545040 -0.917869708105 -0.133775443096 12.000000000000 C -2.483254607450 -1.239913502402 -0.583336396839 12.000000000000 C 2.483254389024 1.239913252467 0.583336665533 12.000000000000 C -0.022486459902 -1.309292983084 -0.516451058437 12.000000000000 C 0.022486613833 1.309295710950 0.516442586462 12.000000000000 C -2.436559470626 1.382436946990 0.451104055353 12.000000000000 C 2.436559795389 -1.382437121287 -0.451104366327 12.000000000000 C -3.674269597911 -0.567952535749 -0.364323451241 12.000000000000 C 3.674269536804 0.567952816654 0.364323100264 12.000000000000 C -1.234266692217 -0.642784637897 -0.300380176178 12.000000000000 C 1.234266889348 0.642787053060 0.300372883779 12.000000000000 C -1.212125026842 0.712655462822 0.234227118027 12.000000000000 C 1.212125251912 -0.712653939042 -0.234232317043 12.000000000000 C -3.652294506598 0.783416741263 0.168661132334 12.000000000000 C 3.652295019183 -0.783412698915 -0.168670896352 12.000000000000 N -4.810584919271 1.494820260051 0.404478258839 14.003074004430 N 4.810584702807 -1.494824658020 -0.404466547181 14.003074004430 H -7.068651141293 -0.807915137276 -0.588771655276 1.007825032230 H 7.068651484523 0.807920058948 0.588760501297 1.007825032230 H -5.017237598656 -2.144896396898 -1.036708506515 1.007825032230 H 5.017237147108 2.144894342267 1.036714488435 1.007825032230 H -6.844684989021 1.501452650356 0.329211305698 1.007825032230 H 6.844685332969 -1.501450351258 -0.329215934998 1.007825032230 H -2.505368978974 -2.249733236329 -0.981838320181 1.007825032230 H 2.505368560943 2.249733049515 0.981838505336 1.007825032230 H -0.038869303864 -2.318805814863 -0.914611710432 1.007825032230 H 0.038869341490 2.318807465087 0.914606148895 1.007825032230 H -2.447540069630 2.391024097891 0.847858721844 1.007825032230 H 2.447540552284 -2.391025701322 -0.847855385995 1.007825032230 Nuclear repulsion = 1505.439915433314354 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5087 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165065656 0.000769279511 0.000296115361 2 0.000165055042 -0.000769344013 -0.000296081408 3 0.000389446034 0.000193460088 0.000091012330 4 -0.000389435357 -0.000193390457 -0.000091262000 5 -0.000432977512 -0.001030715824 -0.000418514263 6 0.000432767462 0.001029109437 0.000422556682 7 0.000323091636 0.000445908762 0.000188292978 8 -0.000323067251 -0.000446208447 -0.000187486335 9 0.000036421966 0.000295460574 0.000117642297 10 -0.000036541487 -0.000295327249 -0.000118169266 11 0.000598280525 -0.000457207696 -0.000155675645 12 -0.000598164213 0.000456479821 0.000157215190 13 0.000235328290 -0.001054681406 -0.000405566964 14 -0.000235349104 0.001054423699 0.000406132281 15 -0.000212193003 -0.000934593652 -0.000376366935 16 0.000212232447 0.000934710249 0.000375892342 17 -0.000190861163 0.000950994985 0.000367659274 18 0.000190840244 -0.000951272839 -0.000367272544 19 -0.000850596623 0.001088725408 0.000391847542 20 0.000850733902 -0.001086954741 -0.000396487925 21 0.000968816890 -0.000080773297 0.000005856348 22 -0.000968884280 0.000080407724 -0.000004754894 23 0.000098303674 -0.000141685026 -0.000052689336 24 -0.000098255761 0.000142036056 0.000051823460 25 -0.000167330404 -0.000034053013 -0.000019342658 26 0.000167321011 0.000033949772 0.000019776303 27 -0.000081120847 0.000175763607 0.000064466176 28 0.000081192162 -0.000174970983 -0.000066490231 29 -0.000139818090 -0.000020661865 -0.000013706117 30 0.000139837430 0.000020863159 0.000013499161 31 -0.000009933718 -0.000029664494 -0.000011983209 32 0.000009930060 0.000029751629 0.000012158544 33 -0.000090934703 0.000067030426 0.000022872493 34 0.000090930127 -0.000066851901 -0.000022963998 *** tstop() called on red465.cluster.local at Wed Feb 15 19:57:48 2023 Module time: user time = 66.55 seconds = 1.11 minutes system time = 1.58 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 9205.77 seconds = 153.43 minutes system time = 187.30 seconds = 3.12 minutes total time = 2459 seconds = 40.98 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076533 -0.77171645 -0.74379925 6.000000 12.000000 11.49076473 0.77171203 0.74381243 6.000000 12.000000 -9.37007109 -2.14915245 -1.20503264 6.000000 12.000000 9.37007053 2.14914995 1.20504033 6.000000 12.000000 -11.23764604 1.73450813 0.25283714 6.000000 12.000000 11.23764483 -1.73452237 -0.25279895 6.000000 12.000000 -4.69267111 -2.34309694 -1.10234603 6.000000 12.000000 4.69267070 2.34309647 1.10234654 6.000000 12.000000 -0.04249325 -2.47420516 -0.97595106 6.000000 12.000000 0.04249354 2.47421031 0.97593505 6.000000 12.000000 -4.60443009 2.61242722 0.85246312 6.000000 12.000000 4.60443070 -2.61242754 -0.85246371 6.000000 12.000000 -6.94336325 -1.07327474 -0.68847154 6.000000 12.000000 6.94336314 1.07327528 0.68847088 6.000000 12.000000 -2.33242601 -1.21468692 -0.56763627 6.000000 12.000000 2.33242639 1.21469149 0.56762249 6.000000 12.000000 -2.29058433 1.34672365 0.44262510 6.000000 12.000000 2.29058476 -1.34672077 -0.44263493 6.000000 12.000000 -6.90183635 1.48044308 0.31872335 6.000000 12.000000 6.90183732 -1.48043544 -0.31874180 7.000000 14.003074 -9.09068800 2.82480090 0.76435313 7.000000 14.003074 9.09068759 -2.82480921 -0.76433100 1.000000 1.007825 -13.35781473 -1.52673834 -1.11261718 1.000000 1.007825 13.35781538 1.52674764 1.11259610 1.000000 1.007825 -9.48120497 -4.05326676 -1.95909515 1.000000 1.007825 9.48120411 4.05326287 1.95910645 1.000000 1.007825 -12.93458004 2.83733430 0.62211921 1.000000 1.007825 12.93458069 -2.83732995 -0.62212795 1.000000 1.007825 -4.73446121 -4.25137967 -1.85540552 1.000000 1.007825 4.73446042 4.25137932 1.85540587 1.000000 1.007825 -0.07345234 -4.38190793 -1.72836564 1.000000 1.007825 0.07345241 4.38191105 1.72835513 1.000000 1.007825 -4.62518041 4.51838070 1.60222078 1.000000 1.007825 4.62518132 -4.51838373 -1.60221447 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452844 R(15,17) = 2.753762 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086177 119.529110 B(1,3,25) = 2.116190 121.248729 B(1,5,21) = 2.174504 124.589930 B(1,5,27) = 2.077068 119.007256 B(2,4,14) = 2.086177 119.529110 B(2,4,26) = 2.116190 121.248727 B(2,6,22) = 2.174505 124.589932 B(2,6,28) = 2.077069 119.007260 B(3,1,5) = 2.076802 118.991971 B(3,1,23) = 2.120460 121.493414 B(3,13,7) = 2.151331 123.262178 B(3,13,19) = 2.041709 116.981298 B(4,2,6) = 2.076802 118.991972 B(4,2,24) = 2.120460 121.493413 B(4,14,8) = 2.151331 123.262185 B(4,14,20) = 2.041709 116.981296 B(5,1,23) = 2.085924 119.514615 B(5,21,19) = 2.058201 117.926240 B(6,2,24) = 2.085924 119.514614 B(6,22,20) = 2.058201 117.926233 B(7,13,19) = 2.090146 119.756524 B(7,15,9) = 2.133034 122.213874 B(7,15,17) = 2.071418 118.683504 B(8,14,20) = 2.090146 119.756520 B(8,16,10) = 2.133034 122.213868 B(8,16,18) = 2.071418 118.683512 B(9,15,17) = 2.078733 119.102622 B(9,18,12) = 2.131129 122.104700 B(9,18,16) = 2.075753 118.931911 B(10,16,18) = 2.078733 119.102620 B(10,17,11) = 2.131129 122.104686 B(10,17,15) = 2.075754 118.931917 B(11,17,15) = 2.076303 118.963397 B(11,19,13) = 2.083567 119.379599 B(11,19,21) = 2.070640 118.638950 B(12,18,16) = 2.076303 118.963388 B(12,20,14) = 2.083567 119.379611 B(12,20,22) = 2.070640 118.638933 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563935 B(13,7,29) = 2.084901 119.456000 B(13,19,21) = 2.128978 121.981451 B(14,4,26) = 2.080819 119.222162 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084900 119.455998 B(14,20,22) = 2.128978 121.981457 B(15,7,29) = 2.076594 118.980065 B(15,9,18) = 2.128699 121.965462 B(15,9,31) = 2.078832 119.108328 B(16,8,30) = 2.076594 118.980067 B(16,10,17) = 2.128699 121.965468 B(16,10,32) = 2.078832 119.108322 B(17,10,32) = 2.075654 118.926210 B(17,11,19) = 2.123246 121.653042 B(17,11,33) = 2.101645 120.415386 B(18,9,31) = 2.075654 118.926210 B(18,12,20) = 2.123246 121.653035 B(18,12,34) = 2.101645 120.415389 B(19,11,33) = 2.058294 117.931572 B(20,12,34) = 2.058294 117.931577 B(21,5,27) = 2.031612 116.402814 B(22,6,28) = 2.031612 116.402808 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001093 D(3,1,5,27) = 3.141574 179.998944 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141578 179.999181 D(3,13,19,21) = 0.000018 0.001030 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999149 D(5,21,19,11) = 3.141612 180.001119 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000017 -0.000950 D(7,13,19,21) = 3.141608 180.000899 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141577 179.999105 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000018 0.001044 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141623 180.001744 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141608 180.000899 D(21,5,1,23) = 3.141615 180.001283 D(21,19,11,33) = -0.000018 -0.001054 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000018 -0.001045 D(23,1,5,27) = -0.000015 -0.000866 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00159 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00159 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00027 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00524 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03127 119.49784 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01160 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59432 B(3,13,7) 123.26218 -0.00002 -0.04637 123.21581 B(3,13,19) 116.98130 0.00002 0.06203 117.04333 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10091 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04637 123.21581 B(4,14,20) 116.98130 0.00002 0.06203 117.04333 B(5,1,23) 119.51462 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01566 119.74086 B(7,15,9) 122.21387 -0.00001 -0.01787 122.19600 B(7,15,17) 118.68350 0.00000 0.00810 118.69161 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74086 B(8,16,10) 122.21387 -0.00001 -0.01786 122.19600 B(8,16,18) 118.68351 0.00000 0.00809 118.69161 B(9,15,17) 119.10262 0.00000 0.00977 119.11239 B(9,18,12) 122.10470 -0.00000 -0.00048 122.10422 B(9,18,16) 118.93191 0.00000 0.00146 118.93337 B(10,16,18) 119.10262 0.00000 0.00977 119.11239 B(10,17,11) 122.10469 -0.00000 -0.00046 122.10422 B(10,17,15) 118.93192 0.00000 0.00145 118.93337 B(11,17,15) 118.96340 0.00000 -0.00099 118.96240 B(11,19,13) 119.37960 0.00001 0.05685 119.43645 B(11,19,21) 118.63895 -0.00001 -0.03054 118.60841 B(12,18,16) 118.96339 0.00000 -0.00099 118.96240 B(12,20,14) 119.37961 0.00001 0.05684 119.43645 B(12,20,22) 118.63893 -0.00001 -0.03053 118.60840 B(13,3,25) 119.22216 -0.00001 -0.07885 119.14331 B(13,7,15) 121.56394 -0.00001 -0.01430 121.54963 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02631 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54965 B(14,8,30) 119.45600 0.00001 0.07483 119.53082 B(14,20,22) 121.98146 -0.00001 -0.02631 121.95514 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91954 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10833 0.00000 0.01085 119.11918 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10832 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03400 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61904 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39393 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93158 0.00001 0.05546 117.98704 B(21,5,27) 116.40281 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00109 -0.00000 -0.00303 -0.00193 D(3,1,5,27) 179.99894 0.00000 0.00265 180.00159 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 179.99918 0.00000 0.00166 180.00084 D(3,13,19,21) 0.00103 -0.00000 -0.00248 -0.00145 D(4,2,6,22) -0.00000 -0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00150 180.00150 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) -0.00000 -0.00000 0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00126 0.00126 D(5,1,3,25) 179.99915 0.00000 0.00179 180.00094 D(5,21,19,11) 180.00112 -0.00000 -0.00247 179.99864 D(5,21,19,13) -0.00000 0.00000 0.00092 0.00092 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00084 0.00084 D(7,13,3,25) 0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00095 0.00000 0.00194 0.00099 D(7,13,19,21) 180.00090 -0.00000 -0.00221 179.99869 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00081 179.99919 D(8,16,10,17) 180.00000 -0.00000 -0.00097 179.99903 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00083 0.00083 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00084 180.00084 D(10,17,11,33) -0.00000 0.00000 0.00114 0.00114 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 179.99911 0.00000 0.00194 180.00104 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00104 -0.00000 -0.00204 -0.00100 D(13,19,11,33) 180.00000 -0.00000 -0.00130 179.99870 D(14,4,2,24) 180.00000 0.00000 0.00102 180.00102 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00000 0.00000 0.00101 0.00101 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00122 180.00122 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00094 180.00094 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00174 -0.00000 -0.00440 179.99734 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00090 -0.00000 -0.00273 179.99817 D(21,5,1,23) 180.00128 -0.00000 -0.00300 179.99829 D(21,19,11,33) -0.00105 0.00000 0.00197 0.00092 D(22,6,2,24) 180.00000 -0.00000 -0.00088 179.99912 D(22,20,12,34) -0.00000 0.00000 0.00084 0.00084 D(23,1,3,25) -0.00105 0.00000 0.00105 0.00000 D(23,1,5,27) -0.00087 0.00000 0.00268 0.00181 D(24,2,4,26) -0.00000 0.00000 0.00090 0.00090 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809388130 -0.4089508883 -0.3938538744 C 6.0809395092 0.4089590188 0.3938346658 C -4.9589788014 -1.1376103130 -0.6378312819 C 4.9589787270 1.1376120529 0.6378275130 C -5.9466932228 0.9183990651 0.1339535464 C 5.9466954601 -0.9183786797 -0.1340039411 C -2.4838450777 -1.2396161426 -0.5832272971 C 2.4838444844 1.2396121514 0.5832365577 C -0.0226816917 -1.3090906734 -0.5163556643 C 0.0226804032 1.3090775839 0.5163875726 C -2.4369992489 1.3826271256 0.4511701405 C 2.4369994578 -1.3826264816 -0.4511723640 C -3.6747830670 -0.5673813344 -0.3641075776 C 3.6747828124 0.5673796189 0.3641119900 C -1.2343918201 -0.6422099946 -0.3001357033 C 1.2343907618 0.6421997665 0.3001606833 C -1.2121128095 0.7124669457 0.2341670165 C 1.2121121822 -0.7124735815 -0.2341509943 C -3.6521191569 0.7831583646 0.1685958586 C 3.6521189818 -0.7831618378 -0.1685868007 N -4.8112208129 1.4951170343 0.4045489484 N 4.8112225935 -1.4951027458 -0.4045848072 H -7.0697220106 -0.8069273731 -0.5884165930 H 7.0697216691 0.8069261632 0.5884216979 H -5.0156473018 -2.1453194222 -1.0368210597 H 5.0156464967 2.1453159685 1.0368303066 H -6.8452744882 1.5007582357 0.3289013470 H 6.8452755097 -1.5007516058 -0.3289162724 H -2.5047717547 -2.2494862540 -0.9816987158 H 2.5047704239 2.2494767834 0.9817215447 H -0.0391549659 -2.3185912437 -0.9145280352 H 0.0391545240 2.3185857361 0.9145403305 H -2.4474802415 2.3911576991 0.8479001422 H 2.4474812876 -2.3911507419 -0.8479188795 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938813010 -0.408950888345 -0.393853874432 C 6.080939509234 0.408959018795 0.393834665754 C -4.958978801391 -1.137610313037 -0.637831281915 C 4.958978727043 1.137612052923 0.637827513028 C -5.946693222821 0.918399065068 0.133953546391 C 5.946695460079 -0.918378679697 -0.134003941131 C -2.483845077652 -1.239616142577 -0.583227297095 C 2.483844484379 1.239612151356 0.583236557680 C -0.022681691688 -1.309090673406 -0.516355664299 C 0.022680403244 1.309077583868 0.516387572555 C -2.436999248870 1.382627125594 0.451170140531 C 2.436999457826 -1.382626481592 -0.451172363992 C -3.674783066990 -0.567381334388 -0.364107577587 C 3.674782812449 0.567379618909 0.364111990030 C -1.234391820119 -0.642209994616 -0.300135703331 C 1.234390761842 0.642199766482 0.300160683307 C -1.212112809542 0.712466945708 0.234167016474 C 1.212112182212 -0.712473581502 -0.234150994284 C -3.652119156898 0.783158364636 0.168595858597 C 3.652118981808 -0.783161837838 -0.168586800731 N -4.811220812905 1.495117034267 0.404548948407 N 4.811222593503 -1.495102745846 -0.404584807214 H -7.069722010559 -0.806927373113 -0.588416593003 H 7.069721669077 0.806926163212 0.588421697943 H -5.015647301832 -2.145319422240 -1.036821059708 H 5.015646496658 2.145315968459 1.036830306557 H -6.845274488192 1.500758235748 0.328901346970 H 6.845275509682 -1.500751605765 -0.328916272419 H -2.504771754701 -2.249486254042 -0.981698715821 H 2.504770423910 2.249476783376 0.981721544713 H -0.039154965917 -2.318591243721 -0.914528035244 H 0.039154524038 2.318585736134 0.914540330533 H -2.447480241474 2.391157699111 0.847900142227 H 2.447481287577 -2.391150741925 -0.847918879493 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:57:49 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938813010 -0.408950888345 -0.393853874432 12.000000000000 C 6.080939509234 0.408959018795 0.393834665754 12.000000000000 C -4.958978801391 -1.137610313037 -0.637831281915 12.000000000000 C 4.958978727043 1.137612052923 0.637827513028 12.000000000000 C -5.946693222821 0.918399065068 0.133953546391 12.000000000000 C 5.946695460079 -0.918378679697 -0.134003941131 12.000000000000 C -2.483845077652 -1.239616142577 -0.583227297095 12.000000000000 C 2.483844484379 1.239612151356 0.583236557680 12.000000000000 C -0.022681691688 -1.309090673406 -0.516355664299 12.000000000000 C 0.022680403244 1.309077583868 0.516387572555 12.000000000000 C -2.436999248870 1.382627125594 0.451170140531 12.000000000000 C 2.436999457826 -1.382626481592 -0.451172363992 12.000000000000 C -3.674783066990 -0.567381334388 -0.364107577587 12.000000000000 C 3.674782812449 0.567379618909 0.364111990030 12.000000000000 C -1.234391820119 -0.642209994616 -0.300135703331 12.000000000000 C 1.234390761842 0.642199766482 0.300160683307 12.000000000000 C -1.212112809542 0.712466945708 0.234167016474 12.000000000000 C 1.212112182212 -0.712473581502 -0.234150994284 12.000000000000 C -3.652119156898 0.783158364636 0.168595858597 12.000000000000 C 3.652118981808 -0.783161837838 -0.168586800731 12.000000000000 N -4.811220812905 1.495117034267 0.404548948407 14.003074004430 N 4.811222593503 -1.495102745846 -0.404584807214 14.003074004430 H -7.069722010559 -0.806927373113 -0.588416593003 1.007825032230 H 7.069721669077 0.806926163212 0.588421697943 1.007825032230 H -5.015647301832 -2.145319422240 -1.036821059708 1.007825032230 H 5.015646496658 2.145315968459 1.036830306557 1.007825032230 H -6.845274488192 1.500758235748 0.328901346970 1.007825032230 H 6.845275509682 -1.500751605765 -0.328916272419 1.007825032230 H -2.504771754701 -2.249486254042 -0.981698715821 1.007825032230 H 2.504770423910 2.249476783376 0.981721544713 1.007825032230 H -0.039154965917 -2.318591243721 -0.914528035244 1.007825032230 H 0.039154524038 2.318585736134 0.914540330533 1.007825032230 H -2.447480241474 2.391157699111 0.847900142227 1.007825032230 H 2.447481287577 -2.391150741925 -0.847918879493 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34406 B = 118.63081 C = 108.93163 [MHz] Nuclear repulsion = 1505.382834281002488 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.492 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021222948E-05. Reciprocal condition number of the overlap matrix is 7.9714406482E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071977800592 -8.79071e+02 1.88647e-05 @DF-RKS iter 1: -879.07114281178042 -4.23034e-04 2.31888e-06 DIIS @DF-RKS iter 2: -879.07114264878805 1.62992e-07 2.76423e-06 DIIS @DF-RKS iter 3: -879.07114339809755 -7.49309e-07 8.91340e-07 DIIS @DF-RKS iter 4: -879.07114347751576 -7.94182e-08 2.74687e-07 DIIS @DF-RKS iter 5: -879.07114348545281 -7.93705e-09 6.95055e-08 DIIS @DF-RKS iter 6: -879.07114348589914 -4.46335e-10 4.96245e-08 DIIS @DF-RKS iter 7: -879.07114348618734 -2.88196e-10 1.27184e-08 DIIS @DF-RKS iter 8: -879.07114348620792 -2.05773e-11 5.26248e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646641 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271631 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540123 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792412 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044038 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483523 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529756 258A 1.536294 259A 1.538575 260A 1.554749 261A 1.557421 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687689 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923217 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257208 329A 2.274468 330A 2.279336 331A 2.332709 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462474 341A 2.467424 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599501 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730890 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943855 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725235 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897291 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977349 459A 24.082905 460A 24.094957 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348620792 => Energetics <= Nuclear Repulsion Energy = 1505.3828342810024878 One-Electron Energy = -4176.8772045893610994 Two-Electron Energy = 1895.2547406635462721 DFT Exchange-Correlation Energy = -102.8315138413955907 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434862079159 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000124 0.0000114 -0.0000010 Dipole Y : -0.0000983 0.0000842 -0.0000141 Dipole Z : 0.0002328 -0.0002172 0.0000156 Magnitude : 0.0000210 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:58:24 2023 Module time: user time = 134.12 seconds = 2.24 minutes system time = 2.32 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 9346.72 seconds = 155.78 minutes system time = 189.77 seconds = 3.16 minutes total time = 2495 seconds = 41.58 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:58:24 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080938813010 -0.408950888345 -0.393853874432 12.000000000000 C 6.080939509234 0.408959018795 0.393834665754 12.000000000000 C -4.958978801391 -1.137610313037 -0.637831281915 12.000000000000 C 4.958978727043 1.137612052923 0.637827513028 12.000000000000 C -5.946693222821 0.918399065068 0.133953546391 12.000000000000 C 5.946695460079 -0.918378679697 -0.134003941131 12.000000000000 C -2.483845077652 -1.239616142577 -0.583227297095 12.000000000000 C 2.483844484379 1.239612151356 0.583236557680 12.000000000000 C -0.022681691688 -1.309090673406 -0.516355664299 12.000000000000 C 0.022680403244 1.309077583868 0.516387572555 12.000000000000 C -2.436999248870 1.382627125594 0.451170140531 12.000000000000 C 2.436999457826 -1.382626481592 -0.451172363992 12.000000000000 C -3.674783066990 -0.567381334388 -0.364107577587 12.000000000000 C 3.674782812449 0.567379618909 0.364111990030 12.000000000000 C -1.234391820119 -0.642209994616 -0.300135703331 12.000000000000 C 1.234390761842 0.642199766482 0.300160683307 12.000000000000 C -1.212112809542 0.712466945708 0.234167016474 12.000000000000 C 1.212112182212 -0.712473581502 -0.234150994284 12.000000000000 C -3.652119156898 0.783158364636 0.168595858597 12.000000000000 C 3.652118981808 -0.783161837838 -0.168586800731 12.000000000000 N -4.811220812905 1.495117034267 0.404548948407 14.003074004430 N 4.811222593503 -1.495102745846 -0.404584807214 14.003074004430 H -7.069722010559 -0.806927373113 -0.588416593003 1.007825032230 H 7.069721669077 0.806926163212 0.588421697943 1.007825032230 H -5.015647301832 -2.145319422240 -1.036821059708 1.007825032230 H 5.015646496658 2.145315968459 1.036830306557 1.007825032230 H -6.845274488192 1.500758235748 0.328901346970 1.007825032230 H 6.845275509682 -1.500751605765 -0.328916272419 1.007825032230 H -2.504771754701 -2.249486254042 -0.981698715821 1.007825032230 H 2.504770423910 2.249476783376 0.981721544713 1.007825032230 H -0.039154965917 -2.318591243721 -0.914528035244 1.007825032230 H 0.039154524038 2.318585736134 0.914540330533 1.007825032230 H -2.447480241474 2.391157699111 0.847900142227 1.007825032230 H 2.447481287577 -2.391150741925 -0.847918879493 1.007825032230 Nuclear repulsion = 1505.382834281002488 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013688582 0.000144496394 0.000058071297 2 0.000013637634 -0.000144565977 -0.000057749562 3 0.000061251638 0.000069034069 0.000028840305 4 -0.000061257738 -0.000068896359 -0.000029101862 5 -0.000155957681 -0.000109268268 -0.000055335851 6 0.000156316354 0.000111976828 0.000048672043 7 0.000002365281 0.000234868890 0.000091920244 8 -0.000002283509 -0.000234001029 -0.000094231399 9 -0.000021828008 0.000208717110 0.000082551841 10 0.000021886473 -0.000209789557 -0.000079745032 11 0.000113785391 -0.000224901939 -0.000085054755 12 -0.000113810778 0.000225836653 0.000083060833 13 0.000075718591 -0.000413488439 -0.000160710752 14 -0.000075770092 0.000413718680 0.000160305211 15 -0.000001660960 -0.000395497742 -0.000155544094 16 0.000001627580 0.000395445221 0.000156256294 17 -0.000070681159 0.000396173414 0.000151435294 18 0.000070673951 -0.000395241110 -0.000153048165 19 -0.000206168141 0.000412108715 0.000159836149 20 0.000205931690 -0.000414751645 -0.000152446540 21 0.000271211216 -0.000084334667 -0.000023334587 22 -0.000271094130 0.000084875698 0.000021519083 23 0.000019328126 -0.000025830266 -0.000008824758 24 -0.000019392400 0.000025370056 0.000009943558 25 -0.000012128222 -0.000031402211 -0.000013137459 26 0.000012129651 0.000031356597 0.000012868250 27 0.000005638106 -0.000007945421 -0.000000333955 28 -0.000005781010 0.000006585850 0.000003787388 29 -0.000014116248 -0.000044748441 -0.000017763060 30 0.000014079086 0.000044202599 0.000018445958 31 0.000002448188 -0.000031750667 -0.000012949028 32 -0.000002417406 0.000031868889 0.000011936265 33 -0.000026191048 0.000045692272 0.000016624255 34 0.000026198452 -0.000045910163 -0.000016773694 *** tstop() called on red465.cluster.local at Wed Feb 15 19:58:43 2023 Module time: user time = 66.63 seconds = 1.11 minutes system time = 1.59 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 9413.36 seconds = 156.89 minutes system time = 191.36 seconds = 3.19 minutes total time = 2514 seconds = 41.90 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49130894 -0.77280518 -0.74427596 6.000000 12.000000 11.49131026 0.77282054 0.74423966 6.000000 12.000000 -9.37111180 -2.14977193 -1.20532644 6.000000 12.000000 9.37111166 2.14977522 1.20531931 6.000000 12.000000 -11.23762154 1.73552271 0.25313552 6.000000 12.000000 11.23762577 -1.73548418 -0.25323075 6.000000 12.000000 -4.69378693 -2.34253501 -1.10213986 6.000000 12.000000 4.69378581 2.34252747 1.10215736 6.000000 12.000000 -0.04286219 -2.47382285 -0.97577079 6.000000 12.000000 0.04285975 2.47379811 0.97583109 6.000000 12.000000 -4.60526115 2.61278660 0.85258800 6.000000 12.000000 4.60526154 -2.61278538 -0.85259220 6.000000 12.000000 -6.94433357 -1.07219533 -0.68806360 6.000000 12.000000 6.94433309 1.07219209 0.68807194 6.000000 12.000000 -2.33266247 -1.21360100 -0.56717428 6.000000 12.000000 2.33266047 1.21358168 0.56722149 6.000000 12.000000 -2.29056124 1.34636740 0.44251153 6.000000 12.000000 2.29056006 -1.34637994 -0.44248125 6.000000 12.000000 -6.90150498 1.47995482 0.31860000 6.000000 12.000000 6.90150465 -1.47996139 -0.31858288 7.000000 14.003074 -9.09188967 2.82536172 0.76448672 7.000000 14.003074 9.09189303 -2.82533472 -0.76455448 1.000000 1.007825 -13.35983838 -1.52487174 -1.11194621 1.000000 1.007825 13.35983774 1.52486945 1.11195586 1.000000 1.007825 -9.47819974 -4.05406616 -1.95930784 1.000000 1.007825 9.47819822 4.05405963 1.95932532 1.000000 1.007825 -12.93569404 2.83602205 0.62153347 1.000000 1.007825 12.93569597 -2.83600952 -0.62156167 1.000000 1.007825 -4.73333262 -4.25091294 -1.85514171 1.000000 1.007825 4.73333011 4.25089505 1.85518485 1.000000 1.007825 -0.07399216 -4.38150245 -1.72820752 1.000000 1.007825 0.07399133 4.38149204 1.72823076 1.000000 1.007825 -4.62506735 4.51863317 1.60229905 1.000000 1.007825 4.62506933 -4.51862003 -1.60233446 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083481 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083481 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671252 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615567 1.384098 R(12,34) = 2.048099 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497842 B(1,3,25) = 2.118112 121.358851 B(1,5,21) = 2.174707 124.601530 B(1,5,27) = 2.075627 118.924669 B(2,4,14) = 2.085631 119.497846 B(2,4,26) = 2.118111 121.358849 B(2,6,22) = 2.174707 124.601532 B(2,6,28) = 2.075627 118.924670 B(3,1,5) = 2.076618 118.981472 B(3,1,23) = 2.122221 121.594324 B(3,13,7) = 2.150522 123.215808 B(3,13,19) = 2.042791 117.043327 B(4,2,6) = 2.076618 118.981472 B(4,2,24) = 2.122221 121.594325 B(4,14,8) = 2.150522 123.215813 B(4,14,20) = 2.042791 117.043328 B(5,1,23) = 2.084346 119.424204 B(5,21,19) = 2.058104 117.920686 B(6,2,24) = 2.084346 119.424203 B(6,22,20) = 2.058104 117.920678 B(7,13,19) = 2.089872 119.740865 B(7,15,9) = 2.132723 122.196004 B(7,15,17) = 2.071559 118.691605 B(8,14,20) = 2.089872 119.740860 B(8,16,10) = 2.132723 122.196003 B(8,16,18) = 2.071559 118.691606 B(9,15,17) = 2.078903 119.112391 B(9,18,12) = 2.131121 122.104225 B(9,18,16) = 2.075779 118.933373 B(10,16,18) = 2.078903 119.112390 B(10,17,11) = 2.131121 122.104225 B(10,17,15) = 2.075779 118.933371 B(11,17,15) = 2.076286 118.962405 B(11,19,13) = 2.084559 119.436451 B(11,19,21) = 2.070107 118.608407 B(12,18,16) = 2.076286 118.962402 B(12,20,14) = 2.084559 119.436451 B(12,20,22) = 2.070107 118.608404 B(13,3,25) = 2.079443 119.143307 B(13,7,15) = 2.121441 121.549635 B(13,7,29) = 2.086206 119.530828 B(13,19,21) = 2.128519 121.955143 B(14,4,26) = 2.079443 119.143305 B(14,8,16) = 2.121442 121.549646 B(14,8,30) = 2.086206 119.530824 B(14,20,22) = 2.128519 121.955145 B(15,7,29) = 2.075537 118.919538 B(15,9,18) = 2.128503 121.954233 B(15,9,31) = 2.079022 119.119177 B(16,8,30) = 2.075537 118.919531 B(16,10,17) = 2.128503 121.954242 B(16,10,32) = 2.079022 119.119168 B(17,10,32) = 2.075661 118.926590 B(17,11,19) = 2.122653 121.619040 B(17,11,33) = 2.101270 120.393923 B(18,9,31) = 2.075661 118.926590 B(18,12,20) = 2.122653 121.619035 B(18,12,34) = 2.101270 120.393928 B(19,11,33) = 2.059262 117.987038 B(20,12,34) = 2.059262 117.987037 B(21,5,27) = 2.032851 116.473800 B(22,6,28) = 2.032851 116.473798 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000034 -0.001932 D(3,1,5,27) = 3.141620 180.001592 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141607 180.000843 D(3,13,19,21) = -0.000025 -0.001450 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141619 180.001501 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000022 0.001264 D(5,1,3,25) = 3.141609 180.000941 D(5,21,19,11) = 3.141569 179.998644 D(5,21,19,13) = 0.000016 0.000919 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000015 0.000841 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000017 0.000986 D(7,13,19,21) = 3.141570 179.998693 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141578 179.999188 D(8,16,10,17) = 3.141576 179.999034 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000014 0.000831 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141607 180.000836 D(10,17,11,33) = 0.000020 0.001143 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141611 180.001040 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000017 -0.000999 D(13,19,11,33) = 3.141570 179.998701 D(14,4,2,24) = 3.141610 180.001021 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000018 0.001008 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141614 180.001218 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141609 180.000942 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141546 179.997341 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141561 179.998172 D(21,5,1,23) = 3.141563 179.998287 D(21,19,11,33) = 0.000016 0.000917 D(22,6,2,24) = 3.141577 179.999119 D(22,20,12,34) = 0.000015 0.000844 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000032 0.001811 D(24,2,4,26) = 0.000016 0.000896 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00044 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00068 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49784 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01329 124.61482 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97045 B(3,1,23) 121.59432 0.00000 0.02918 121.62351 B(3,13,7) 123.21581 -0.00001 -0.02820 123.18761 B(3,13,19) 117.04333 0.00001 0.02541 117.06874 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97044 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21581 -0.00001 -0.02820 123.18761 B(4,14,20) 117.04333 0.00001 0.02541 117.06874 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40604 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91220 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74086 0.00000 0.00279 119.74365 B(7,15,9) 122.19600 -0.00000 -0.02145 122.17455 B(7,15,17) 118.69161 0.00000 0.01077 118.70238 B(8,14,20) 119.74086 0.00000 0.00279 119.74365 B(8,16,10) 122.19600 -0.00000 -0.02147 122.17453 B(8,16,18) 118.69161 0.00000 0.01079 118.70240 B(9,15,17) 119.11239 0.00000 0.01068 119.12307 B(9,18,12) 122.10422 -0.00000 -0.01605 122.08817 B(9,18,16) 118.93337 0.00000 0.01032 118.94369 B(10,16,18) 119.11239 0.00000 0.01068 119.12307 B(10,17,11) 122.10422 -0.00000 -0.01608 122.08815 B(10,17,15) 118.93337 0.00000 0.01034 118.94371 B(11,17,15) 118.96240 0.00000 0.00574 118.96815 B(11,19,13) 119.43645 0.00000 0.02162 119.45807 B(11,19,21) 118.60841 -0.00000 -0.01205 118.59636 B(12,18,16) 118.96240 0.00000 0.00573 118.96814 B(12,20,14) 119.43645 0.00000 0.02164 119.45809 B(12,20,22) 118.60840 -0.00000 -0.01206 118.59635 B(13,3,25) 119.14331 -0.00000 -0.01051 119.13280 B(13,7,15) 121.54963 -0.00000 -0.01805 121.53159 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00957 121.94557 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54965 -0.00000 -0.01808 121.53157 B(14,8,30) 119.53082 0.00000 0.02194 119.55277 B(14,20,22) 121.95514 -0.00000 -0.00958 121.94557 B(15,7,29) 118.91954 0.00000 -0.00388 118.91565 B(15,9,18) 121.95423 -0.00000 -0.02100 121.93323 B(15,9,31) 119.11918 0.00000 0.01005 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01006 119.12923 B(17,10,32) 118.92659 0.00000 0.01096 118.93755 B(17,11,19) 121.61904 -0.00000 -0.02287 121.59617 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01095 118.93754 B(18,12,20) 121.61904 -0.00000 -0.02287 121.59617 B(18,12,34) 120.39393 0.00000 -0.00332 120.39060 B(19,11,33) 117.98704 0.00000 0.02619 118.01323 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00228 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00143 -0.00143 D(2,4,14,8) 180.00000 -0.00000 -0.00081 179.99919 D(2,4,14,20) 0.00000 -0.00000 -0.00086 -0.00086 D(2,6,22,20) -0.00000 0.00000 0.00096 0.00096 D(3,1,5,21) -0.00193 0.00000 0.00483 0.00290 D(3,1,5,27) 180.00159 -0.00000 -0.00482 179.99677 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00085 0.00085 D(3,13,19,11) 180.00084 -0.00000 -0.00198 179.99887 D(3,13,19,21) -0.00145 0.00000 0.00317 0.00172 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00150 -0.00000 -0.00385 179.99765 D(4,14,8,16) 180.00000 -0.00000 -0.00119 179.99881 D(4,14,8,30) -0.00000 0.00000 0.00083 0.00083 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00140 0.00140 D(5,1,3,13) 0.00126 -0.00000 -0.00314 -0.00187 D(5,1,3,25) 180.00094 -0.00000 -0.00205 179.99889 D(5,21,19,11) 179.99864 0.00000 0.00329 180.00193 D(5,21,19,13) 0.00092 -0.00000 -0.00182 -0.00090 D(6,2,4,14) -0.00000 -0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00084 -0.00000 -0.00228 -0.00144 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) 0.00099 -0.00000 -0.00247 -0.00149 D(7,13,19,21) 179.99869 0.00000 0.00268 180.00137 D(7,15,9,18) 180.00000 0.00000 0.00124 180.00124 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00096 -0.00096 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 179.99919 0.00000 0.00217 180.00136 D(8,16,10,17) 179.99903 0.00000 0.00238 180.00141 D(8,16,10,32) 0.00000 -0.00000 -0.00088 -0.00088 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00088 -0.00088 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 -0.00140 179.99860 D(9,18,12,34) -0.00000 0.00000 0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 0.00000 0.00120 180.00120 D(10,16,8,30) 0.00083 -0.00000 -0.00083 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00084 -0.00000 -0.00084 180.00000 D(10,17,11,33) 0.00114 -0.00000 -0.00114 -0.00000 D(11,17,10,16) 180.00000 -0.00000 -0.00107 179.99893 D(11,17,10,32) -0.00000 0.00000 0.00122 0.00122 D(12,18,9,15) 180.00000 -0.00000 -0.00094 179.99906 D(12,18,9,31) -0.00000 0.00000 0.00101 0.00101 D(13,3,1,23) 180.00104 -0.00000 -0.00293 179.99811 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00100 0.00000 0.00223 0.00123 D(13,19,11,33) 179.99870 0.00000 0.00274 180.00144 D(14,4,2,24) 180.00102 -0.00000 -0.00202 179.99900 D(14,8,16,18) -0.00000 0.00000 0.00158 0.00158 D(14,20,12,18) -0.00000 0.00000 0.00193 0.00193 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00085 0.00085 D(15,9,18,16) 0.00000 -0.00000 -0.00087 -0.00087 D(15,17,10,16) 0.00101 -0.00000 -0.00222 -0.00122 D(15,17,10,32) 180.00000 0.00000 0.00107 180.00107 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00115 -0.00115 D(16,18,9,31) 180.00000 0.00000 0.00108 180.00108 D(16,18,12,20) 0.00000 -0.00000 -0.00147 -0.00147 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00103 0.00103 D(17,11,19,21) 180.00122 -0.00000 -0.00275 179.99847 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00094 -0.00000 -0.00221 179.99873 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 -0.00126 179.99874 D(19,13,3,25) 180.00000 -0.00000 -0.00099 179.99901 D(19,13,7,29) 180.00000 0.00000 0.00123 180.00123 D(19,21,5,27) 179.99734 0.00000 0.00722 180.00456 D(20,14,4,26) 180.00000 -0.00000 -0.00100 179.99900 D(20,14,8,30) 180.00000 0.00000 0.00087 180.00087 D(20,22,6,28) 179.99817 0.00000 0.00464 180.00282 D(21,5,1,23) 179.99829 0.00000 0.00463 180.00292 D(21,19,11,33) 0.00092 -0.00000 -0.00223 -0.00132 D(22,6,2,24) 179.99912 0.00000 0.00180 180.00092 D(22,20,12,34) 0.00084 -0.00000 -0.00198 -0.00114 D(23,1,3,25) 0.00000 -0.00000 -0.00113 -0.00113 D(23,1,5,27) 0.00181 -0.00000 -0.00502 -0.00321 D(24,2,4,26) 0.00090 -0.00000 -0.00175 -0.00085 D(24,2,6,28) 0.00000 -0.00000 -0.00098 -0.00098 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809193475 -0.4092219761 -0.3939278204 C 6.0809181583 0.4092085697 0.3939621237 C -4.9589527659 -1.1376805297 -0.6378401395 C 4.9589521196 1.1376730140 0.6378597924 C -5.9465609275 0.9183592736 0.1340331653 C 5.9465585298 -0.9183836710 -0.1339709724 C -2.4839107136 -1.2395344921 -0.5832260076 C 2.4839105403 1.2395347138 0.5832257284 C -0.0227595451 -1.3091340020 -0.5164201916 C 0.0227611657 1.3091524954 0.5163721350 C -2.4369954700 1.3828276128 0.4512252580 C 2.4369958313 -1.3828258629 -0.4512304466 C -3.6748243438 -0.5670288746 -0.3639827886 C 3.6748242798 0.5670280541 0.3639852213 C -1.2343955979 -0.6419136139 -0.3000626456 C 1.2343967345 0.6419255733 0.3000309694 C -1.2120260604 0.7123723752 0.2340994328 C 1.2120271480 -0.7123620254 -0.2341273265 C -3.6519559415 0.7831019362 0.1685409487 C 3.6519567415 -0.7830935553 -0.1685621461 N -4.8113663092 1.4951903048 0.4046065271 N 4.8113650759 -1.4952029148 -0.4045741376 H -7.0698815078 -0.8068430530 -0.5883853980 H 7.0698815218 0.8068415032 0.5883895417 H -5.0150961350 -2.1453630543 -1.0368072259 H 5.0150960010 2.1453607247 1.0368142164 H -6.8452675511 1.5005695536 0.3288426466 H 6.8452680003 -1.5005646207 -0.3288550753 H -2.5046303850 -2.2493309510 -0.9816739152 H 2.5046304893 2.2493372020 0.9816592964 H -0.0393172861 -2.3185884450 -0.9145455828 H 0.0393175046 2.3185930643 0.9145337373 H -2.4472329448 2.3912630875 0.8479559669 H 2.4472329906 -2.3912674164 -0.8479448878 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080938813010 -0.408950888345 -0.393853874432 C 6.080939509234 0.408959018795 0.393834665754 C -4.958978801391 -1.137610313037 -0.637831281915 C 4.958978727043 1.137612052923 0.637827513028 C -5.946693222821 0.918399065068 0.133953546391 C 5.946695460079 -0.918378679697 -0.134003941131 C -2.483845077652 -1.239616142577 -0.583227297095 C 2.483844484379 1.239612151356 0.583236557680 C -0.022681691688 -1.309090673406 -0.516355664299 C 0.022680403244 1.309077583868 0.516387572555 C -2.436999248870 1.382627125594 0.451170140531 C 2.436999457826 -1.382626481592 -0.451172363992 C -3.674783066990 -0.567381334388 -0.364107577587 C 3.674782812449 0.567379618909 0.364111990030 C -1.234391820119 -0.642209994616 -0.300135703331 C 1.234390761842 0.642199766482 0.300160683307 C -1.212112809542 0.712466945708 0.234167016474 C 1.212112182212 -0.712473581502 -0.234150994284 C -3.652119156898 0.783158364636 0.168595858597 C 3.652118981808 -0.783161837838 -0.168586800731 N -4.811220812905 1.495117034267 0.404548948407 N 4.811222593503 -1.495102745846 -0.404584807214 H -7.069722010559 -0.806927373113 -0.588416593003 H 7.069721669077 0.806926163212 0.588421697943 H -5.015647301832 -2.145319422240 -1.036821059708 H 5.015646496658 2.145315968459 1.036830306557 H -6.845274488192 1.500758235748 0.328901346970 H 6.845275509682 -1.500751605765 -0.328916272419 H -2.504771754701 -2.249486254042 -0.981698715821 H 2.504770423910 2.249476783376 0.981721544713 H -0.039154965917 -2.318591243721 -0.914528035244 H 0.039154524038 2.318585736134 0.914540330533 H -2.447480241474 2.391157699111 0.847900142227 H 2.447481287577 -2.391150741925 -0.847918879493 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:58:45 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405092 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183513 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924711 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475454 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343311 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458150 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961615 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238090 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546372 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612451 -4.90661e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341737 -1.07293e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705399 -3.63661e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952486 -2.47087e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958932 -6.44604e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960865 -1.93268e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960865 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267826453 Two-Electron Energy = 1901.0678369337229014 DFT Exchange-Correlation Energy = -102.8686922831108035 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196086464 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 19:59:38 2023 Module time: user time = 200.49 seconds = 3.34 minutes system time = 3.26 seconds = 0.05 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 9621.90 seconds = 160.37 minutes system time = 194.81 seconds = 3.25 minutes total time = 2569 seconds = 42.82 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:59:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931770174 0.029149169978 0.010945018118 2 0.013931991760 -0.029149014071 -0.010945488243 3 0.038897040735 -0.008764292377 -0.001961942545 4 -0.038896976382 0.008764169732 0.001962270873 5 -0.059546909174 -0.014778192347 -0.008099511683 6 0.059547399901 0.014778167275 0.008099358563 7 0.010417199193 -0.006575709790 -0.002190703317 8 -0.010417189892 0.006575686145 0.002190534706 9 -0.000047444144 -0.006447633098 -0.002540869708 10 0.000047054728 0.006447636051 0.002540819754 11 0.010869159751 0.001240365015 0.000904283446 12 -0.010868603697 -0.001240280199 -0.000904524813 13 -0.023390880982 0.030943618851 0.011289633918 14 0.023390801859 -0.030943777449 -0.011289887585 15 -0.004067042848 0.032753308445 0.012742173481 16 0.004066972136 -0.032753629956 -0.012742276279 17 -0.003172709104 -0.030825677449 -0.012260218267 18 0.003172680246 0.030825482417 0.012260261063 19 0.007458423131 -0.018424620417 -0.006969365380 20 -0.007458611024 0.018424068055 0.006969742989 21 0.047727679089 -0.011637233037 -0.002755324017 22 -0.047728168169 0.011637324172 0.002755231835 23 0.001182915680 0.000993791749 0.000436701800 24 -0.001182943919 -0.000993862102 -0.000436589021 25 -0.002021270895 0.000623939348 0.000168301835 26 0.002021308723 -0.000623708098 -0.000168237455 27 -0.002352340939 -0.006380272421 -0.002602424117 28 0.002352223887 0.006380333006 0.002602638776 29 -0.000504752725 -0.000201007533 -0.000098475199 30 0.000504758900 0.000201415618 0.000098630765 31 -0.000247974570 -0.000755206879 -0.000306866175 32 0.000247975807 0.000755408160 0.000306968897 33 0.001996948938 0.001066110727 0.000496289750 34 -0.001996945723 -0.001065877486 -0.000496156809 *** tstop() called on red465.cluster.local at Wed Feb 15 19:59:56 2023 Module time: user time = 66.29 seconds = 1.10 minutes system time = 1.60 seconds = 0.03 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 9688.19 seconds = 161.47 minutes system time = 196.41 seconds = 3.27 minutes total time = 2587 seconds = 43.12 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12215 120.04391 B(7,15,9) 120.38658 0.00045 1.17068 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35911 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68810 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51469 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50815 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 0.00000 0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719359058 -0.4024800370 -0.3909503612 C 6.0719356735 0.4024789218 0.3909519958 C -4.9416716064 -1.1359137110 -0.6364971517 C 4.9416714696 1.1359127143 0.6364987339 C -5.9451897529 0.9113970778 0.1312918750 C 5.9451896418 -0.9113974965 -0.1312917933 C -2.4779873982 -1.2440163532 -0.5847466398 C 2.4779877013 1.2440160451 0.5847478227 C -0.0217376903 -1.3133295058 -0.5180067348 C 0.0217380877 1.3133304143 0.5180064611 C -2.4325604772 1.3892815237 0.4539540789 C 2.4325602163 -1.3892807228 -0.4539551084 C -3.6761520912 -0.5606750235 -0.3615258197 C 3.6761520672 0.5606746917 0.3615263923 C -1.2354485381 -0.6393056253 -0.2990495421 C 1.2354488084 0.6393065298 0.2990496217 C -1.2145714763 0.7096626744 0.2329578660 C 1.2145715735 -0.7096614626 -0.2329582445 C -3.6544844956 0.7854207732 0.1693792138 C 3.6544844615 -0.7854201158 -0.1693809327 N -4.7977197932 1.4923052699 0.4039751318 N 4.7977195973 -1.4923049981 -0.4039769323 H -7.0509544165 -0.8224170247 -0.5937980103 H 7.0509541962 0.8224158517 0.5937995959 H -5.0153069026 -2.1413935460 -1.0352617188 H 5.0153069022 2.1413917386 1.0352648981 H -6.8299315611 1.5053410134 0.3313063114 H 6.8299314424 -1.5053399952 -0.3313102205 H -2.5022745314 -2.2524578859 -0.9827888059 H 2.5022752569 2.2524568842 0.9827905834 H -0.0384334972 -2.3213739288 -0.9156023046 H 0.0384338838 2.3213743832 0.9156019328 H -2.4358491086 2.3967028654 0.8505387856 H 2.4358482632 -2.3967019405 -0.8505409800 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935905844 -0.402480036961 -0.390950361170 C 6.071935673489 0.402478921805 0.390951995830 C -4.941671606387 -1.135913711045 -0.636497151696 C 4.941671469574 1.135912714296 0.636498733865 C -5.945189752948 0.911397077764 0.131291875011 C 5.945189641842 -0.911397496528 -0.131291793270 C -2.477987398183 -1.244016353189 -0.584746639790 C 2.477987701301 1.244016045123 0.584747822674 C -0.021737690332 -1.313329505759 -0.518006734822 C 0.021738087663 1.313330414292 0.518006461104 C -2.432560477176 1.389281523703 0.453954078891 C 2.432560216275 -1.389280722814 -0.453955108377 C -3.676152091189 -0.560675023505 -0.361525819689 C 3.676152067181 0.560674691735 0.361526392350 C -1.235448538096 -0.639305625266 -0.299049542056 C 1.235448808361 0.639306529835 0.299049621685 C -1.214571476318 0.709662674444 0.232957866049 C 1.214571573530 -0.709661462609 -0.232958244545 C -3.654484495637 0.785420773205 0.169379213818 C 3.654484461544 -0.785420115774 -0.169380932651 N -4.797719793239 1.492305269902 0.403975131816 N 4.797719597295 -1.492304998121 -0.403976932268 H -7.050954416474 -0.822417024698 -0.593798010293 H 7.050954196209 0.822415851686 0.593799595926 H -5.015306902633 -2.141393546002 -1.035261718787 H 5.015306902214 2.141391738600 1.035264898129 H -6.829931561122 1.505341013448 0.331306311426 H 6.829931442398 -1.505339995200 -0.331310220488 H -2.502274531437 -2.252457885938 -0.982788805882 H 2.502275256879 2.252456884224 0.982790583396 H -0.038433497191 -2.321373928780 -0.915602304587 H 0.038433883803 2.321374383248 0.915601932766 H -2.435849108565 2.396702865365 0.850538785591 H 2.435848263212 -2.396701940486 -0.850540979956 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 19:59:58 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935905844 -0.402480036961 -0.390950361170 12.000000000000 C 6.071935673489 0.402478921805 0.390951995830 12.000000000000 C -4.941671606387 -1.135913711045 -0.636497151696 12.000000000000 C 4.941671469574 1.135912714296 0.636498733865 12.000000000000 C -5.945189752948 0.911397077764 0.131291875011 12.000000000000 C 5.945189641842 -0.911397496528 -0.131291793270 12.000000000000 C -2.477987398183 -1.244016353189 -0.584746639790 12.000000000000 C 2.477987701301 1.244016045123 0.584747822674 12.000000000000 C -0.021737690332 -1.313329505759 -0.518006734822 12.000000000000 C 0.021738087663 1.313330414292 0.518006461104 12.000000000000 C -2.432560477176 1.389281523703 0.453954078891 12.000000000000 C 2.432560216275 -1.389280722814 -0.453955108377 12.000000000000 C -3.676152091189 -0.560675023505 -0.361525819689 12.000000000000 C 3.676152067181 0.560674691735 0.361526392350 12.000000000000 C -1.235448538096 -0.639305625266 -0.299049542056 12.000000000000 C 1.235448808361 0.639306529835 0.299049621685 12.000000000000 C -1.214571476318 0.709662674444 0.232957866049 12.000000000000 C 1.214571573530 -0.709661462609 -0.232958244545 12.000000000000 C -3.654484495637 0.785420773205 0.169379213818 12.000000000000 C 3.654484461544 -0.785420115774 -0.169380932651 12.000000000000 N -4.797719793239 1.492305269902 0.403975131816 14.003074004430 N 4.797719597295 -1.492304998121 -0.403976932268 14.003074004430 H -7.050954416474 -0.822417024698 -0.593798010293 1.007825032230 H 7.050954196209 0.822415851686 0.593799595926 1.007825032230 H -5.015306902633 -2.141393546002 -1.035261718787 1.007825032230 H 5.015306902214 2.141391738600 1.035264898129 1.007825032230 H -6.829931561122 1.505341013448 0.331306311426 1.007825032230 H 6.829931442398 -1.505339995200 -0.331310220488 1.007825032230 H -2.502274531437 -2.252457885938 -0.982788805882 1.007825032230 H 2.502275256879 2.252456884224 0.982790583396 1.007825032230 H -0.038433497191 -2.321373928780 -0.915602304587 1.007825032230 H 0.038433883803 2.321374383248 0.915601932766 1.007825032230 H -2.435849108565 2.396702865365 0.850538785591 1.007825032230 H 2.435848263212 -2.396701940486 -0.850540979956 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26950 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666247807265108 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699005 Total Blocks = 5117 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.496 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778055576E-05. Reciprocal condition number of the overlap matrix is 8.2336429407E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829265926401 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134480552 -1.73387e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276062406 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025205814 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612021943 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592059846 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746018427 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793179217 -4.71608e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798033168 -4.85395e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798492667 -4.59499e-09 7.74467e-08 DIIS @DF-RKS iter 10: -879.06931798559731 -6.70639e-10 1.81158e-08 DIIS @DF-RKS iter 11: -879.06931798563028 -3.29692e-11 8.36317e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643001 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798563028 => Energetics <= Nuclear Repulsion Energy = 1506.6662478072651083 One-Electron Energy = -4179.4616727554675890 Two-Electron Energy = 1896.5642879289955545 DFT Exchange-Correlation Energy = -102.8381809664230957 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179856302777 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000001 0.0000003 0.0000002 Dipole Y : 0.0000030 0.0000155 0.0000185 Dipole Z : 0.0000117 -0.0000040 0.0000077 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:00:41 2023 Module time: user time = 166.24 seconds = 2.77 minutes system time = 2.72 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 9859.85 seconds = 164.33 minutes system time = 199.25 seconds = 3.32 minutes total time = 2632 seconds = 43.87 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:00:41 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935905844 -0.402480036961 -0.390950361170 12.000000000000 C 6.071935673489 0.402478921805 0.390951995830 12.000000000000 C -4.941671606387 -1.135913711045 -0.636497151696 12.000000000000 C 4.941671469574 1.135912714296 0.636498733865 12.000000000000 C -5.945189752948 0.911397077764 0.131291875011 12.000000000000 C 5.945189641842 -0.911397496528 -0.131291793270 12.000000000000 C -2.477987398183 -1.244016353189 -0.584746639790 12.000000000000 C 2.477987701301 1.244016045123 0.584747822674 12.000000000000 C -0.021737690332 -1.313329505759 -0.518006734822 12.000000000000 C 0.021738087663 1.313330414292 0.518006461104 12.000000000000 C -2.432560477176 1.389281523703 0.453954078891 12.000000000000 C 2.432560216275 -1.389280722814 -0.453955108377 12.000000000000 C -3.676152091189 -0.560675023505 -0.361525819689 12.000000000000 C 3.676152067181 0.560674691735 0.361526392350 12.000000000000 C -1.235448538096 -0.639305625266 -0.299049542056 12.000000000000 C 1.235448808361 0.639306529835 0.299049621685 12.000000000000 C -1.214571476318 0.709662674444 0.232957866049 12.000000000000 C 1.214571573530 -0.709661462609 -0.232958244545 12.000000000000 C -3.654484495637 0.785420773205 0.169379213818 12.000000000000 C 3.654484461544 -0.785420115774 -0.169380932651 12.000000000000 N -4.797719793239 1.492305269902 0.403975131816 14.003074004430 N 4.797719597295 -1.492304998121 -0.403976932268 14.003074004430 H -7.050954416474 -0.822417024698 -0.593798010293 1.007825032230 H 7.050954196209 0.822415851686 0.593799595926 1.007825032230 H -5.015306902633 -2.141393546002 -1.035261718787 1.007825032230 H 5.015306902214 2.141391738600 1.035264898129 1.007825032230 H -6.829931561122 1.505341013448 0.331306311426 1.007825032230 H 6.829931442398 -1.505339995200 -0.331310220488 1.007825032230 H -2.502274531437 -2.252457885938 -0.982788805882 1.007825032230 H 2.502275256879 2.252456884224 0.982790583396 1.007825032230 H -0.038433497191 -2.321373928780 -0.915602304587 1.007825032230 H 0.038433883803 2.321374383248 0.915601932766 1.007825032230 H -2.435849108565 2.396702865365 0.850538785591 1.007825032230 H 2.435848263212 -2.396701940486 -0.850540979956 1.007825032230 Nuclear repulsion = 1506.666247807265108 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699005 Total Blocks = 5117 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154567141 0.011046085400 0.004267312840 2 0.002154557425 -0.011046148684 -0.004267293374 3 0.013043537353 -0.003799176289 -0.000996788710 4 -0.013043557965 0.003799219643 0.000996672521 5 -0.010166086388 -0.009697785630 -0.004207697814 6 0.010166119460 0.009697618657 0.004208066439 7 0.006407364239 -0.007516964606 -0.002714731017 8 -0.006407367015 0.007516925736 0.002714831421 9 0.000206114424 -0.006620176186 -0.002599050621 10 -0.000205937717 0.006620259266 0.002599067315 11 0.002647995794 0.005670797260 0.002334649772 12 -0.002648044130 -0.005670812473 -0.002334462960 13 -0.013478310806 0.007840208566 0.002571461986 14 0.013478333448 -0.007840265935 -0.002571401855 15 -0.003246463150 0.008134882630 0.003079106120 16 0.003246596150 -0.008135014701 -0.003079213432 17 -0.003099330870 -0.008133829062 -0.003321650442 18 0.003099214903 0.008133747535 0.003321608851 19 -0.010723989635 -0.001691832736 -0.001077141385 20 0.010723979398 0.001691725308 0.001076691132 21 0.015615043588 -0.000148426431 0.000539359435 22 -0.015615164129 0.000148511913 -0.000539279230 23 0.000405534166 -0.001873999661 -0.000722475781 24 -0.000405541211 0.001874021424 0.000722430945 25 -0.001732553810 0.000504726038 0.000132468533 26 0.001732559820 -0.000504693212 -0.000132410954 27 0.002720010046 -0.000120964087 0.000056346945 28 -0.002720032983 0.000121061864 -0.000056534033 29 -0.000110221983 0.000374144821 0.000143096180 30 0.000110218079 -0.000374068956 -0.000143093271 31 0.000008575912 0.000540612912 0.000213215604 32 -0.000008577084 -0.000540506218 -0.000213174161 33 0.000483769904 -0.000301096490 -0.000100068225 34 -0.000483777954 0.000301212345 0.000100081070 *** tstop() called on red465.cluster.local at Wed Feb 15 20:01:00 2023 Module time: user time = 67.19 seconds = 1.12 minutes system time = 1.62 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 9927.05 seconds = 165.45 minutes system time = 200.87 seconds = 3.35 minutes total time = 2651 seconds = 44.18 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429591 -0.76057704 -0.73878911 6.000000 12.000000 11.47429547 0.76057493 0.73879220 6.000000 12.000000 -9.33840594 -2.14656582 -1.20280530 6.000000 12.000000 9.33840568 2.14656393 1.20280829 6.000000 12.000000 -11.23478040 1.72229087 0.24810569 6.000000 12.000000 11.23478019 -1.72229166 -0.24810553 6.000000 12.000000 -4.68271752 -2.35085020 -1.10501100 6.000000 12.000000 4.68271810 2.35084962 1.10501324 6.000000 12.000000 -0.04107828 -2.48183308 -0.97889086 6.000000 12.000000 0.04107903 2.48183480 0.97889034 6.000000 12.000000 -4.59687309 2.62536159 0.85784888 6.000000 12.000000 4.59687259 -2.62536008 -0.85785083 6.000000 12.000000 -6.94692065 -1.05952224 -0.68318479 6.000000 12.000000 6.94692060 1.05952161 0.68318587 6.000000 12.000000 -2.33465938 -1.20811254 -0.56512173 6.000000 12.000000 2.33465989 1.20811425 0.56512188 6.000000 12.000000 -2.29520745 1.34106810 0.44022657 6.000000 12.000000 2.29520763 -1.34106581 -0.44022728 6.000000 12.000000 -6.90597483 1.48423015 0.32008033 6.000000 12.000000 6.90597476 -1.48422891 -0.32008357 7.000000 14.003074 -9.06637644 2.82004826 0.76340236 7.000000 14.003074 9.06637607 -2.82004774 -0.76340576 1.000000 1.007825 -13.32437277 -1.55414294 -1.12211561 1.000000 1.007825 13.32437235 1.55414072 1.12211861 1.000000 1.007825 -9.47755648 -4.04664733 -1.95636112 1.000000 1.007825 9.47755648 4.04664391 1.95636712 1.000000 1.007825 -12.90670011 2.84468224 0.62607819 1.000000 1.007825 12.90669988 -2.84468032 -0.62608558 1.000000 1.007825 -4.72861356 -4.25652851 -1.85720168 1.000000 1.007825 4.72861493 4.25652662 1.85720504 1.000000 1.007825 -0.07262878 -4.38676096 -1.73023760 1.000000 1.007825 0.07262951 4.38676182 1.73023689 1.000000 1.007825 -4.60308770 4.52911202 1.60728536 1.000000 1.007825 4.60308610 -4.52911027 -1.60728951 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001936 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430496 B(3,13,19) = 2.051209 117.525596 B(4,2,6) = 2.080520 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430488 B(4,14,20) = 2.051209 117.525592 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043908 B(7,15,9) = 2.121574 121.557252 B(7,15,17) = 2.077804 119.049376 B(8,14,20) = 2.095162 120.043920 B(8,16,10) = 2.121575 121.557281 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393373 B(9,18,12) = 2.118116 121.359115 B(9,18,16) = 2.079144 119.126200 B(10,16,18) = 2.083807 119.393363 B(10,17,11) = 2.118117 121.359159 B(10,17,15) = 2.079144 119.126178 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440289 B(11,19,21) = 2.066304 118.390487 B(12,18,16) = 2.085925 119.514685 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390487 B(13,3,25) = 2.104240 120.564086 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169224 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169238 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480435 B(15,9,31) = 2.082797 119.335463 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480452 B(16,10,32) = 2.082797 119.335461 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078115 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184102 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407713 B(20,12,34) = 2.066605 118.407729 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03389 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03389 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00596 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00225 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00262 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49400 119.49593 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33969 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49400 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61669 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83931 123.26981 B(3,13,19) 117.52560 -0.00020 -0.62782 116.89778 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83932 123.26981 B(4,14,20) 117.52559 -0.00020 -0.62782 116.89778 B(5,1,23) 120.52061 -0.00015 -0.71649 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88484 B(6,2,24) 120.52060 -0.00015 -0.71649 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88482 B(7,13,19) 120.04391 -0.00003 -0.21150 119.83241 B(7,15,9) 121.55725 0.00017 0.63631 122.19356 B(7,15,17) 119.04938 -0.00010 -0.35589 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63629 122.19357 B(8,16,18) 119.04936 -0.00010 -0.35589 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28041 119.11296 B(9,18,12) 121.35911 0.00019 0.68689 122.04600 B(9,18,16) 119.12620 -0.00004 -0.20493 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11296 B(10,17,11) 121.35916 0.00019 0.68686 122.04601 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92126 B(11,17,15) 119.51466 -0.00015 -0.48194 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22861 119.21168 B(11,19,21) 118.39049 0.00013 0.30508 118.69556 B(12,18,16) 119.51469 -0.00015 -0.48196 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22861 119.21167 B(12,20,22) 118.39049 0.00013 0.30507 118.69556 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53188 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34504 B(13,19,21) 122.16922 -0.00010 -0.07647 122.09276 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65825 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07647 122.09277 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12307 B(15,9,18) 121.48043 0.00011 0.48533 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50815 -0.00009 -0.38508 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96579 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93791 B(17,11,19) 121.07811 0.00014 0.61971 121.69782 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24617 118.93793 B(18,12,20) 121.07810 0.00014 0.61970 121.69781 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87333 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35835 115.94623 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 -0.00000 -0.00000 D(15,17,10,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821490739 -0.4064217999 -0.3929008263 C 6.0821493572 0.4064290589 0.3928854111 C -4.9584723026 -1.1368067717 -0.6374938409 C 4.9584717137 1.1368083876 0.6374909099 C -5.9486238157 0.9157184819 0.1328473959 C 5.9486251277 -0.9157096664 -0.1328668170 C -2.4829332304 -1.2413243378 -0.5838791487 C 2.4829330338 1.2413250921 0.5838755854 C -0.0215064680 -1.3099126668 -0.5166418053 C 0.0215058726 1.3099047375 0.5166595980 C -2.4381206685 1.3823547308 0.4510183694 C 2.4381207708 -1.3823583860 -0.4510102624 C -3.6768698014 -0.5682670842 -0.3645418342 C 3.6768695516 0.5682674399 0.3645408758 C -1.2349939353 -0.6433246039 -0.3006076919 C 1.2349933072 0.6433187457 0.3006215327 C -1.2139491144 0.7120224371 0.2339167803 C 1.2139487046 -0.7120286501 -0.2339020195 C -3.6573467553 0.7834298665 0.1684965366 C 3.6573469020 -0.7834326497 -0.1684891051 N -4.8125212146 1.4933138125 0.4038040300 N 4.8125225042 -1.4933089954 -0.4038154098 H -7.0681362445 -0.8107393672 -0.5898656730 H 7.0681361793 0.8107458927 0.5898534686 H -5.0234439275 -2.1435840204 -1.0364455915 H 5.0234429140 2.1435861441 1.0364407347 H -6.8416023465 1.5052495189 0.3308138750 H 6.8416038512 -1.5052412030 -0.3308310230 H -2.5067344410 -2.2503953103 -0.9821468834 H 2.5067339902 2.2503937686 0.9821475907 H -0.0374872274 -2.3188319108 -0.9145556754 H 0.0374866337 2.3188241548 0.9145711996 H -2.4488519016 2.3902390411 0.8474984778 H 2.4488520551 -2.3902438874 -0.8474887640 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082149073943 -0.406421799902 -0.392900826304 C 6.082149357168 0.406429058922 0.392885411089 C -4.958472302605 -1.136806771706 -0.637493840926 C 4.958471713661 1.136808387622 0.637490909851 C -5.948623815746 0.915718481927 0.132847395878 C 5.948625127658 -0.915709666389 -0.132866816953 C -2.482933230395 -1.241324337816 -0.583879148699 C 2.482933033794 1.241325092106 0.583875585356 C -0.021506467967 -1.309912666756 -0.516641805270 C 0.021505872624 1.309904737538 0.516659597951 C -2.438120668489 1.382354730780 0.451018369356 C 2.438120770751 -1.382358385992 -0.451010262406 C -3.676869801400 -0.568267084235 -0.364541834196 C 3.676869551609 0.568267439896 0.364540875772 C -1.234993935288 -0.643324603945 -0.300607691902 C 1.234993307201 0.643318745742 0.300621532725 C -1.213949114440 0.712022437138 0.233916780311 C 1.213948704584 -0.712028650113 -0.233902019478 C -3.657346755254 0.783429866471 0.168496536582 C 3.657346902024 -0.783432649743 -0.168489105145 N -4.812521214566 1.493313812542 0.403804030041 N 4.812522504159 -1.493308995388 -0.403815409775 H -7.068136244541 -0.810739367163 -0.589865672981 H 7.068136179303 0.810745892687 0.589853468640 H -5.023443927542 -2.143584020357 -1.036445591549 H 5.023442914037 2.143586144142 1.036440734689 H -6.841602346510 1.505249518903 0.330813875008 H 6.841603851157 -1.505241202965 -0.330831022988 H -2.506734441035 -2.250395310266 -0.982146883387 H 2.506733990215 2.250393768571 0.982147590725 H -0.037487227410 -2.318831910768 -0.914555675436 H 0.037486633674 2.318824154825 0.914571199643 H -2.448851901589 2.390239041071 0.847498477816 H 2.448852055100 -2.390243887380 -0.847488764035 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:01:01 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149073943 -0.406421799902 -0.392900826304 12.000000000000 C 6.082149357168 0.406429058922 0.392885411089 12.000000000000 C -4.958472302605 -1.136806771706 -0.637493840926 12.000000000000 C 4.958471713661 1.136808387622 0.637490909851 12.000000000000 C -5.948623815746 0.915718481927 0.132847395878 12.000000000000 C 5.948625127658 -0.915709666389 -0.132866816953 12.000000000000 C -2.482933230395 -1.241324337816 -0.583879148699 12.000000000000 C 2.482933033794 1.241325092106 0.583875585356 12.000000000000 C -0.021506467967 -1.309912666756 -0.516641805270 12.000000000000 C 0.021505872624 1.309904737538 0.516659597951 12.000000000000 C -2.438120668489 1.382354730780 0.451018369356 12.000000000000 C 2.438120770751 -1.382358385992 -0.451010262406 12.000000000000 C -3.676869801400 -0.568267084235 -0.364541834196 12.000000000000 C 3.676869551609 0.568267439896 0.364540875772 12.000000000000 C -1.234993935288 -0.643324603945 -0.300607691902 12.000000000000 C 1.234993307201 0.643318745742 0.300621532725 12.000000000000 C -1.213949114440 0.712022437138 0.233916780311 12.000000000000 C 1.213948704584 -0.712028650113 -0.233902019478 12.000000000000 C -3.657346755254 0.783429866471 0.168496536582 12.000000000000 C 3.657346902024 -0.783432649743 -0.168489105145 12.000000000000 N -4.812521214566 1.493313812542 0.403804030041 14.003074004430 N 4.812522504159 -1.493308995388 -0.403815409775 14.003074004430 H -7.068136244541 -0.810739367163 -0.589865672981 1.007825032230 H 7.068136179303 0.810745892687 0.589853468640 1.007825032230 H -5.023443927542 -2.143584020357 -1.036445591549 1.007825032230 H 5.023442914037 2.143586144142 1.036440734689 1.007825032230 H -6.841602346510 1.505249518903 0.330813875008 1.007825032230 H 6.841603851157 -1.505241202965 -0.330831022988 1.007825032230 H -2.506734441035 -2.250395310266 -0.982146883387 1.007825032230 H 2.506733990215 2.250393768571 0.982147590725 1.007825032230 H -0.037487227410 -2.318831910768 -0.914555675436 1.007825032230 H 0.037486633674 2.318824154825 0.914571199643 1.007825032230 H -2.448851901589 2.390239041071 0.847498477816 1.007825032230 H 2.448852055100 -2.390243887380 -0.847488764035 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88766 B = 118.55787 C = 108.87375 [MHz] Nuclear repulsion = 1505.230717578649774 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.487 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523456812E-05. Reciprocal condition number of the overlap matrix is 8.0510496360E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954925928596 -8.79070e+02 2.25644e-04 @DF-RKS iter 1: -879.07086065479530 -1.31140e-03 3.42489e-05 DIIS @DF-RKS iter 2: -879.07072510995795 1.35545e-04 5.10300e-05 DIIS @DF-RKS iter 3: -879.07098929619963 -2.64186e-04 8.26110e-06 DIIS @DF-RKS iter 4: -879.07099615377467 -6.85758e-06 2.69654e-06 DIIS @DF-RKS iter 5: -879.07099692776887 -7.73994e-07 7.73843e-07 DIIS @DF-RKS iter 6: -879.07099699826801 -7.04991e-08 4.62601e-07 DIIS @DF-RKS iter 7: -879.07099702112203 -2.28540e-08 1.78778e-07 DIIS @DF-RKS iter 8: -879.07099702476637 -3.64435e-09 4.82675e-08 DIIS @DF-RKS iter 9: -879.07099702500318 -2.36810e-10 2.26277e-08 DIIS @DF-RKS iter 10: -879.07099702505582 -5.26370e-11 1.04001e-08 DIIS @DF-RKS iter 11: -879.07099702506650 -1.06866e-11 4.70018e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651384 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186459 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890806 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756060 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101286 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334079 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425655 133A 0.430768 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874365 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100850 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372285 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529590 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655725 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804275 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884088 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044958 312A 2.079207 313A 2.082754 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225863 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461614 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567916 350A 2.582112 351A 2.589247 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648870 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745862 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891160 384A 2.899891 385A 2.904644 386A 2.936051 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966413 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346006 407A 3.356048 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445959 413A 3.454982 414A 3.470205 415A 3.480172 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656962 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219332 446A 5.222886 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885010 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077383 460A 24.090282 461A 24.095815 462A 24.109519 463A 24.125203 464A 24.132183 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702506650 => Energetics <= Nuclear Repulsion Energy = 1505.2307175786497737 One-Electron Energy = -4176.5674560615925657 Two-Electron Energy = 1895.0981897489450603 DFT Exchange-Correlation Energy = -102.8324482910688005 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970250662764 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000074 0.0000068 -0.0000006 Dipole Y : 0.0000201 -0.0000176 0.0000025 Dipole Z : -0.0000511 0.0000566 0.0000055 Magnitude : 0.0000060 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:01:44 2023 Module time: user time = 165.74 seconds = 2.76 minutes system time = 2.95 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 10098.90 seconds = 168.32 minutes system time = 203.95 seconds = 3.40 minutes total time = 2695 seconds = 44.92 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:01:44 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149073943 -0.406421799902 -0.392900826304 12.000000000000 C 6.082149357168 0.406429058922 0.392885411089 12.000000000000 C -4.958472302605 -1.136806771706 -0.637493840926 12.000000000000 C 4.958471713661 1.136808387622 0.637490909851 12.000000000000 C -5.948623815746 0.915718481927 0.132847395878 12.000000000000 C 5.948625127658 -0.915709666389 -0.132866816953 12.000000000000 C -2.482933230395 -1.241324337816 -0.583879148699 12.000000000000 C 2.482933033794 1.241325092106 0.583875585356 12.000000000000 C -0.021506467967 -1.309912666756 -0.516641805270 12.000000000000 C 0.021505872624 1.309904737538 0.516659597951 12.000000000000 C -2.438120668489 1.382354730780 0.451018369356 12.000000000000 C 2.438120770751 -1.382358385992 -0.451010262406 12.000000000000 C -3.676869801400 -0.568267084235 -0.364541834196 12.000000000000 C 3.676869551609 0.568267439896 0.364540875772 12.000000000000 C -1.234993935288 -0.643324603945 -0.300607691902 12.000000000000 C 1.234993307201 0.643318745742 0.300621532725 12.000000000000 C -1.213949114440 0.712022437138 0.233916780311 12.000000000000 C 1.213948704584 -0.712028650113 -0.233902019478 12.000000000000 C -3.657346755254 0.783429866471 0.168496536582 12.000000000000 C 3.657346902024 -0.783432649743 -0.168489105145 12.000000000000 N -4.812521214566 1.493313812542 0.403804030041 14.003074004430 N 4.812522504159 -1.493308995388 -0.403815409775 14.003074004430 H -7.068136244541 -0.810739367163 -0.589865672981 1.007825032230 H 7.068136179303 0.810745892687 0.589853468640 1.007825032230 H -5.023443927542 -2.143584020357 -1.036445591549 1.007825032230 H 5.023442914037 2.143586144142 1.036440734689 1.007825032230 H -6.841602346510 1.505249518903 0.330813875008 1.007825032230 H 6.841603851157 -1.505241202965 -0.330831022988 1.007825032230 H -2.506734441035 -2.250395310266 -0.982146883387 1.007825032230 H 2.506733990215 2.250393768571 0.982147590725 1.007825032230 H -0.037487227410 -2.318831910768 -0.914555675436 1.007825032230 H 0.037486633674 2.318824154825 0.914571199643 1.007825032230 H -2.448851901589 2.390239041071 0.847498477816 1.007825032230 H 2.448852055100 -2.390243887380 -0.847488764035 1.007825032230 Nuclear repulsion = 1505.230717578649774 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5099 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000701033029 0.003730523258 0.001442615182 2 0.000701007956 -0.003730131668 -0.001443578648 3 0.002786560723 -0.000310537600 -0.000014893888 4 -0.002786658442 0.000310047857 0.000016215333 5 0.000006388713 -0.003598022585 -0.001418739936 6 -0.000006292391 0.003598473157 0.001417834664 7 0.002214939047 -0.001160419703 -0.000373497103 8 -0.002214847838 0.001161265006 0.000371435357 9 0.000101006965 -0.001025171862 -0.000400000086 10 -0.000100944158 0.001025025368 0.000400371554 11 0.002026598638 0.000879972358 0.000423357241 12 -0.002026588986 -0.000879463646 -0.000424465806 13 -0.002312448308 -0.000394998494 -0.000244496690 14 0.002312374062 0.000395368799 0.000243982081 15 -0.001043983028 -0.000104358599 -0.000080316636 16 0.001043923947 0.000104256100 0.000081482452 17 -0.000804498471 0.000038316097 -0.000016546887 18 0.000804532102 -0.000037931239 0.000016381768 19 -0.004952267732 0.001322605409 0.000333606472 20 0.004952236782 -0.001323529347 -0.000330638988 21 0.001242550709 -0.000748909648 -0.000247482339 22 -0.001242444223 0.000749279598 0.000246237869 23 0.000120949660 -0.000586724118 -0.000226281551 24 -0.000120971987 0.000586571411 0.000226637566 25 -0.000642673178 0.000264001119 0.000078932357 26 0.000642675225 -0.000264034967 -0.000079259938 27 0.000708051911 0.000711895131 0.000308182800 28 -0.000708094406 -0.000712214438 -0.000307398246 29 -0.000275209715 0.000392213614 0.000144317904 30 0.000275190232 -0.000392713012 -0.000143967642 31 -0.000018940249 0.000331384101 0.000129746263 32 0.000018925743 -0.000331699438 -0.000129913808 33 -0.000122070902 -0.000404738245 -0.000164063447 34 0.000122054515 0.000404401793 0.000164200781 *** tstop() called on red465.cluster.local at Wed Feb 15 20:02:03 2023 Module time: user time = 66.16 seconds = 1.10 minutes system time = 1.58 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 10165.07 seconds = 169.42 minutes system time = 205.53 seconds = 3.43 minutes total time = 2714 seconds = 45.23 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359600 -0.76802589 -0.74247496 6.000000 12.000000 11.49359654 0.76803961 0.74244583 6.000000 12.000000 -9.37015465 -2.14825346 -1.20468877 6.000000 12.000000 9.37015354 2.14825651 1.20468323 6.000000 12.000000 -11.24126984 1.73045714 0.25104519 6.000000 12.000000 11.24127231 -1.73044048 -0.25108190 6.000000 12.000000 -4.69206379 -2.34576303 -1.10337168 6.000000 12.000000 4.69206342 2.34576446 1.10336495 6.000000 12.000000 -0.04064133 -2.47537619 -0.97631152 6.000000 12.000000 0.04064021 2.47536120 0.97634514 6.000000 12.000000 -4.60738032 2.61227185 0.85230120 6.000000 12.000000 4.60738052 -2.61227876 -0.85228588 6.000000 12.000000 -6.94827692 -1.07386916 -0.68888423 6.000000 12.000000 6.94827645 1.07386983 0.68888242 6.000000 12.000000 -2.33380030 -1.21570731 -0.56806621 6.000000 12.000000 2.33379912 1.21569624 0.56809236 6.000000 12.000000 -2.29403136 1.34552740 0.44203865 6.000000 12.000000 2.29403058 -1.34553914 -0.44201076 6.000000 12.000000 -6.91138371 1.48046789 0.31841231 6.000000 12.000000 6.91138399 -1.48047315 -0.31839826 7.000000 14.003074 -9.09434707 2.82195413 0.76307903 7.000000 14.003074 9.09434951 -2.82194502 -0.76310053 1.000000 1.007825 -13.35684172 -1.53207536 -1.11468457 1.000000 1.007825 13.35684160 1.53208769 1.11466151 1.000000 1.007825 -9.49293323 -4.05078673 -1.95859831 1.000000 1.007825 9.49293131 4.05079074 1.95858913 1.000000 1.007825 -12.92875469 2.84450934 0.62514762 1.000000 1.007825 12.92875754 -2.84449363 -0.62518003 1.000000 1.007825 -4.73704156 -4.25263081 -1.85598862 1.000000 1.007825 4.73704071 4.25262790 1.85598996 1.000000 1.007825 -0.07084059 -4.38195724 -1.72825975 1.000000 1.007825 0.07083947 4.38194259 1.72828909 1.000000 1.007825 -4.62765942 4.51689716 1.60154001 1.000000 1.007825 4.62765971 -4.51690632 -1.60152166 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428372 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622978 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669183 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046794 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621918 1.387459 R(12,34) = 2.046795 1.083118 R(13,19) = 2.746024 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085598 119.495935 B(1,3,25) = 2.110819 120.941018 B(1,5,21) = 2.174971 124.616684 B(1,5,27) = 2.084570 119.437081 B(2,4,14) = 2.085598 119.495944 B(2,4,26) = 2.110819 120.941011 B(2,6,22) = 2.174971 124.616686 B(2,6,28) = 2.084571 119.437092 B(3,1,5) = 2.077151 119.011999 B(3,1,23) = 2.115058 121.183887 B(3,13,7) = 2.151464 123.269808 B(3,13,19) = 2.040251 116.897780 B(4,2,6) = 2.077151 119.012002 B(4,2,24) = 2.115058 121.183890 B(4,14,8) = 2.151464 123.269806 B(4,14,20) = 2.040251 116.897776 B(5,1,23) = 2.090976 119.804114 B(5,21,19) = 2.057479 117.884843 B(6,2,24) = 2.090976 119.804108 B(6,22,20) = 2.057478 117.884823 B(7,13,19) = 2.091470 119.832412 B(7,15,9) = 2.132680 122.193557 B(7,15,17) = 2.071592 118.693482 B(8,14,20) = 2.091470 119.832419 B(8,16,10) = 2.132680 122.193574 B(8,16,18) = 2.071592 118.693468 B(9,15,17) = 2.078913 119.112961 B(9,18,12) = 2.130105 122.046001 B(9,18,16) = 2.075568 118.921269 B(10,16,18) = 2.078913 119.112958 B(10,17,11) = 2.130105 122.046014 B(10,17,15) = 2.075568 118.921263 B(11,17,15) = 2.077513 119.032723 B(11,19,13) = 2.080636 119.211678 B(11,19,21) = 2.071628 118.695564 B(12,18,16) = 2.077513 119.032730 B(12,20,14) = 2.080636 119.211670 B(12,20,22) = 2.071628 118.695560 B(13,3,25) = 2.086769 119.563047 B(13,7,15) = 2.121131 121.531882 B(13,7,29) = 2.082964 119.345043 B(13,19,21) = 2.130921 122.092758 B(14,4,26) = 2.086769 119.563045 B(14,8,16) = 2.121132 121.531908 B(14,8,30) = 2.082964 119.345025 B(14,20,22) = 2.130921 122.092770 B(15,7,29) = 2.079090 119.123075 B(15,9,18) = 2.128704 121.965760 B(15,9,31) = 2.078623 119.096312 B(16,8,30) = 2.079090 119.123067 B(16,10,17) = 2.128705 121.965789 B(16,10,32) = 2.078623 119.096303 B(17,10,32) = 2.075858 118.937908 B(17,11,19) = 2.124028 121.697823 B(17,11,33) = 2.101880 120.428842 B(18,9,31) = 2.075858 118.937928 B(18,12,20) = 2.124027 121.697806 B(18,12,34) = 2.101880 120.428845 B(19,11,33) = 2.057278 117.873334 B(20,12,34) = 2.057278 117.873348 B(21,5,27) = 2.023644 115.946234 B(22,6,28) = 2.023643 115.946222 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = -0.000000 -0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01546 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49593 0.00002 0.03317 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02676 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42982 119.00726 B(2,4,14) 119.49594 0.00002 0.03317 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61669 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42983 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02002 118.99197 B(3,1,23) 121.18389 0.00005 0.30952 121.49341 B(3,13,7) 123.26981 -0.00003 -0.00762 123.26219 B(3,13,19) 116.89778 0.00004 0.08351 116.98129 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26981 -0.00003 -0.00762 123.26218 B(4,14,20) 116.89778 0.00004 0.08352 116.98129 B(5,1,23) 119.80411 -0.00005 -0.28950 119.51461 B(5,21,19) 117.88484 0.00001 0.04140 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28950 119.51461 B(6,22,20) 117.88482 0.00001 0.04141 117.92623 B(7,13,19) 119.83241 -0.00002 -0.07589 119.75652 B(7,15,9) 122.19356 -0.00000 0.02031 122.21387 B(7,15,17) 118.69348 -0.00000 -0.00997 118.68351 B(8,14,20) 119.83242 -0.00002 -0.07590 119.75652 B(8,16,10) 122.19357 -0.00000 0.02030 122.21387 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68350 B(9,15,17) 119.11296 0.00000 -0.01034 119.10262 B(9,18,12) 122.04600 0.00001 0.05869 122.10469 B(9,18,16) 118.92127 0.00001 0.01064 118.93191 B(10,16,18) 119.11296 0.00000 -0.01033 119.10262 B(10,17,11) 122.04601 0.00001 0.05867 122.10469 B(10,17,15) 118.92126 0.00001 0.01065 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21168 0.00006 0.16793 119.37961 B(11,19,21) 118.69556 -0.00002 -0.05662 118.63894 B(12,18,16) 119.03273 -0.00002 -0.06933 118.96340 B(12,20,14) 119.21167 0.00006 0.16794 119.37961 B(12,20,22) 118.69556 -0.00002 -0.05663 118.63893 B(13,3,25) 119.56305 -0.00006 -0.34089 119.22216 B(13,7,15) 121.53188 -0.00000 0.03205 121.56393 B(13,7,29) 119.34504 0.00002 0.11096 119.45600 B(13,19,21) 122.09276 -0.00004 -0.11130 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56394 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09277 -0.00004 -0.11131 121.98146 B(15,7,29) 119.12307 -0.00002 -0.14301 118.98007 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10832 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96579 -0.00001 -0.00033 121.96546 B(16,10,32) 119.09630 0.00001 0.01202 119.10832 B(17,10,32) 118.93791 0.00000 -0.01170 118.92621 B(17,11,19) 121.69782 -0.00002 -0.04478 121.65304 B(17,11,33) 120.42884 0.00000 -0.01346 120.41539 B(18,9,31) 118.93793 0.00000 -0.01171 118.92621 B(18,12,20) 121.69781 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87333 0.00002 0.05824 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93158 B(21,5,27) 115.94623 0.00010 0.45658 116.40281 B(22,6,28) 115.94622 0.00010 0.45658 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00092 -0.00092 D(2,4,14,8) 180.00000 -0.00000 -0.00094 179.99906 D(2,4,14,20) 0.00000 -0.00000 -0.00093 -0.00093 D(2,6,22,20) -0.00000 0.00000 0.00147 0.00147 D(3,1,5,21) -0.00000 0.00000 0.00177 0.00177 D(3,1,5,27) 180.00000 -0.00000 -0.00119 179.99881 D(3,13,7,15) 180.00000 -0.00000 -0.00083 179.99917 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00156 0.00156 D(4,2,6,22) 0.00000 -0.00000 -0.00139 -0.00139 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 -0.00099 179.99901 D(4,14,8,30) -0.00000 0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00105 0.00105 D(5,1,3,13) 0.00000 -0.00000 -0.00084 -0.00084 D(5,1,3,25) 180.00000 -0.00000 -0.00149 179.99851 D(5,21,19,11) 180.00000 0.00000 0.00143 180.00143 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00106 0.00106 D(6,2,4,26) 180.00000 0.00000 0.00087 180.00087 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00130 -0.00130 D(7,13,3,25) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00088 -0.00088 D(7,13,19,21) 180.00000 0.00000 0.00134 180.00134 D(7,15,9,18) 180.00000 0.00000 0.00089 180.00089 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00087 -0.00087 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00105 180.00105 D(8,16,10,17) 180.00000 0.00000 0.00155 180.00155 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 -0.00098 179.99902 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00082 -0.00082 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00099 0.00099 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00101 -0.00101 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 -0.00113 179.99887 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 -0.00110 179.99890 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00145 0.00145 D(13,19,11,17) -0.00000 0.00000 0.00145 0.00145 D(13,19,11,33) 180.00000 0.00000 0.00100 180.00100 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00090 0.00090 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) -0.00000 -0.00000 0.00000 -0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00090 -0.00090 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00100 -0.00100 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00091 0.00091 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00099 180.00099 D(19,21,5,27) 180.00000 0.00000 0.00197 180.00197 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00083 180.00083 D(21,5,1,23) 180.00000 0.00000 0.00134 180.00134 D(21,19,11,33) 0.00000 -0.00000 -0.00114 -0.00114 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00090 -0.00090 D(23,1,3,25) 0.00000 -0.00000 -0.00105 -0.00105 D(23,1,5,27) 0.00000 -0.00000 -0.00162 -0.00162 D(24,2,4,26) 0.00000 -0.00000 -0.00084 -0.00084 D(24,2,6,28) -0.00000 0.00000 0.00094 0.00094 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099703 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806510428 -0.4083750841 -0.3936007425 C 6.0806502024 0.4083669020 0.3936222907 C -4.9584280614 -1.1372827343 -0.6376753813 C 4.9584277430 1.1372811022 0.6376798674 C -5.9467063281 0.9178588730 0.1338039302 C 5.9467052051 -0.9178718125 -0.1337703584 C -2.4832548944 -1.2399176828 -0.5833260133 C 2.4832542649 1.2399125003 0.5833387995 C -0.0224858019 -1.3092874761 -0.5164646505 C 0.0224870803 1.3093009140 0.5164299216 C -2.4365596360 1.3824365851 0.4511049414 C 2.4365600124 -1.3824340306 -0.4511118502 C -3.6742696879 -0.5679544966 -0.3643188849 C 3.6742694979 0.5679531070 0.3643223202 C -1.2342664808 -0.6427826714 -0.3003849838 C 1.2342672968 0.6427920031 0.3003608742 C -1.2121249741 0.7126565786 0.2342245386 C 1.2121259064 -0.7126471797 -0.2342489054 C -3.6522944603 0.7834164417 0.1686615339 C 3.6522950616 -0.7834113238 -0.1686744036 N -4.8105848962 1.4948189584 0.4044811701 N 4.8105842559 -1.4948278904 -0.4044585019 H -7.0686512085 -0.8079171196 -0.5887664178 H 7.0686508908 0.8079147363 0.5887735337 H -5.0172378010 -2.1448982518 -1.0367039373 H 5.0172373831 2.1448966772 1.0367082748 H -6.8446849975 1.5014500467 0.3292179116 H 6.8446845632 -1.5014565798 -0.3292004739 H -2.5053689566 -2.2497352942 -0.9818333910 H 2.5053686007 2.2497329984 0.9818388473 H -0.0388687905 -2.3188019936 -0.9146211826 H 0.0388696351 2.3188110921 0.9145972984 H -2.4475403885 2.3910232978 0.8478605499 H 2.4475408068 -2.3910211925 -0.8478665250 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080651042762 -0.408375084125 -0.393600742496 C 6.080650202446 0.408366901955 0.393622290653 C -4.958428061435 -1.137282734337 -0.637675381260 C 4.958427742962 1.137281102235 0.637679867406 C -5.946706328130 0.917858872983 0.133803930215 C 5.946705205131 -0.917871812471 -0.133770358396 C -2.483254894384 -1.239917682789 -0.583326013259 C 2.483254264929 1.239912500270 0.583338799455 C -0.022485801932 -1.309287476129 -0.516464650501 C 0.022487080303 1.309300913953 0.516429921612 C -2.436559636040 1.382436585063 0.451104941377 C 2.436560012447 -1.382434030640 -0.451111850241 C -3.674269687914 -0.567954496644 -0.364318884947 C 3.674269497877 0.567953106990 0.364322320223 C -1.234266480776 -0.642782671381 -0.300384983780 C 1.234267296817 0.642792003096 0.300360874242 C -1.212124974128 0.712656578641 0.234224538626 C 1.212125906429 -0.712647179662 -0.234248905413 C -3.652294460252 0.783416441682 0.168661533899 C 3.652295061551 -0.783411323774 -0.168674403575 N -4.810584896232 1.494818958370 0.404481170068 N 4.810584255883 -1.494827890384 -0.404458501889 H -7.068651208505 -0.807917119571 -0.588766417835 H 7.068650890754 0.807914736314 0.588773533702 H -5.017237800999 -2.144898251788 -1.036703937347 H 5.017237383145 2.144896677239 1.036708274754 H -6.844684997481 1.501450046734 0.329217911573 H 6.844684563199 -1.501456579818 -0.329200473944 H -2.505368956592 -2.249735294211 -0.981833390992 H 2.505368600735 2.249732998383 0.981838847282 H -0.038868790474 -2.318801993597 -0.914621182557 H 0.038869635119 2.318811092051 0.914597298439 H -2.447540388456 2.391023297826 0.847860549936 H 2.447540806764 -2.391021192464 -0.847866525030 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:02:05 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651042762 -0.408375084125 -0.393600742496 12.000000000000 C 6.080650202446 0.408366901955 0.393622290653 12.000000000000 C -4.958428061435 -1.137282734337 -0.637675381260 12.000000000000 C 4.958427742962 1.137281102235 0.637679867406 12.000000000000 C -5.946706328130 0.917858872983 0.133803930215 12.000000000000 C 5.946705205131 -0.917871812471 -0.133770358396 12.000000000000 C -2.483254894384 -1.239917682789 -0.583326013259 12.000000000000 C 2.483254264929 1.239912500270 0.583338799455 12.000000000000 C -0.022485801932 -1.309287476129 -0.516464650501 12.000000000000 C 0.022487080303 1.309300913953 0.516429921612 12.000000000000 C -2.436559636040 1.382436585063 0.451104941377 12.000000000000 C 2.436560012447 -1.382434030640 -0.451111850241 12.000000000000 C -3.674269687914 -0.567954496644 -0.364318884947 12.000000000000 C 3.674269497877 0.567953106990 0.364322320223 12.000000000000 C -1.234266480776 -0.642782671381 -0.300384983780 12.000000000000 C 1.234267296817 0.642792003096 0.300360874242 12.000000000000 C -1.212124974128 0.712656578641 0.234224538626 12.000000000000 C 1.212125906429 -0.712647179662 -0.234248905413 12.000000000000 C -3.652294460252 0.783416441682 0.168661533899 12.000000000000 C 3.652295061551 -0.783411323774 -0.168674403575 12.000000000000 N -4.810584896232 1.494818958370 0.404481170068 14.003074004430 N 4.810584255883 -1.494827890384 -0.404458501889 14.003074004430 H -7.068651208505 -0.807917119571 -0.588766417835 1.007825032230 H 7.068650890754 0.807914736314 0.588773533702 1.007825032230 H -5.017237800999 -2.144898251788 -1.036703937347 1.007825032230 H 5.017237383145 2.144896677239 1.036708274754 1.007825032230 H -6.844684997481 1.501450046734 0.329217911573 1.007825032230 H 6.844684563199 -1.501456579818 -0.329200473944 1.007825032230 H -2.505368956592 -2.249735294211 -0.981833390992 1.007825032230 H 2.505368600735 2.249732998383 0.981838847282 1.007825032230 H -0.038868790474 -2.318801993597 -0.914621182557 1.007825032230 H 0.038869635119 2.318811092051 0.914597298439 1.007825032230 H -2.447540388456 2.391023297826 0.847860549936 1.007825032230 H 2.447540806764 -2.391021192464 -0.847866525030 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33802 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439938157338474 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5086 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.490 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004403282E-05. Reciprocal condition number of the overlap matrix is 7.9692464172E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115135918514 -8.79071e+02 6.24055e-05 @DF-RKS iter 1: -879.07111740131131 3.39579e-05 1.01772e-05 DIIS @DF-RKS iter 2: -879.07108855984586 2.88415e-05 1.83540e-05 DIIS @DF-RKS iter 3: -879.07113082995988 -4.22701e-05 2.69650e-06 DIIS @DF-RKS iter 4: -879.07113157874642 -7.48787e-07 1.01965e-06 DIIS @DF-RKS iter 5: -879.07113169061222 -1.11866e-07 3.34075e-07 DIIS @DF-RKS iter 6: -879.07113170243042 -1.18182e-08 1.97935e-07 DIIS @DF-RKS iter 7: -879.07113170702803 -4.59761e-09 5.20628e-08 DIIS @DF-RKS iter 8: -879.07113170726905 -2.41016e-10 2.42298e-08 DIIS @DF-RKS iter 9: -879.07113170734272 -7.36691e-11 4.62046e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180802 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412292 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560716 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467629 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538014 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641168 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213006 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327001 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457868 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827148 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113170734272 => Energetics <= Nuclear Repulsion Energy = 1505.4399381573384744 One-Electron Energy = -4176.9899514134776837 Two-Electron Energy = 1895.3109807759446994 DFT Exchange-Correlation Energy = -102.8320992271482908 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317073428290 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000009 0.0000013 0.0000004 Dipole Y : 0.0000129 -0.0000019 0.0000109 Dipole Z : -0.0000086 0.0000004 -0.0000082 Magnitude : 0.0000137 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:02:42 2023 Module time: user time = 145.27 seconds = 2.42 minutes system time = 2.54 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 10316.82 seconds = 171.95 minutes system time = 208.20 seconds = 3.47 minutes total time = 2753 seconds = 45.88 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:02:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080651042762 -0.408375084125 -0.393600742496 12.000000000000 C 6.080650202446 0.408366901955 0.393622290653 12.000000000000 C -4.958428061435 -1.137282734337 -0.637675381260 12.000000000000 C 4.958427742962 1.137281102235 0.637679867406 12.000000000000 C -5.946706328130 0.917858872983 0.133803930215 12.000000000000 C 5.946705205131 -0.917871812471 -0.133770358396 12.000000000000 C -2.483254894384 -1.239917682789 -0.583326013259 12.000000000000 C 2.483254264929 1.239912500270 0.583338799455 12.000000000000 C -0.022485801932 -1.309287476129 -0.516464650501 12.000000000000 C 0.022487080303 1.309300913953 0.516429921612 12.000000000000 C -2.436559636040 1.382436585063 0.451104941377 12.000000000000 C 2.436560012447 -1.382434030640 -0.451111850241 12.000000000000 C -3.674269687914 -0.567954496644 -0.364318884947 12.000000000000 C 3.674269497877 0.567953106990 0.364322320223 12.000000000000 C -1.234266480776 -0.642782671381 -0.300384983780 12.000000000000 C 1.234267296817 0.642792003096 0.300360874242 12.000000000000 C -1.212124974128 0.712656578641 0.234224538626 12.000000000000 C 1.212125906429 -0.712647179662 -0.234248905413 12.000000000000 C -3.652294460252 0.783416441682 0.168661533899 12.000000000000 C 3.652295061551 -0.783411323774 -0.168674403575 12.000000000000 N -4.810584896232 1.494818958370 0.404481170068 14.003074004430 N 4.810584255883 -1.494827890384 -0.404458501889 14.003074004430 H -7.068651208505 -0.807917119571 -0.588766417835 1.007825032230 H 7.068650890754 0.807914736314 0.588773533702 1.007825032230 H -5.017237800999 -2.144898251788 -1.036703937347 1.007825032230 H 5.017237383145 2.144896677239 1.036708274754 1.007825032230 H -6.844684997481 1.501450046734 0.329217911573 1.007825032230 H 6.844684563199 -1.501456579818 -0.329200473944 1.007825032230 H -2.505368956592 -2.249735294211 -0.981833390992 1.007825032230 H 2.505368600735 2.249732998383 0.981838847282 1.007825032230 H -0.038868790474 -2.318801993597 -0.914621182557 1.007825032230 H 0.038869635119 2.318811092051 0.914597298439 1.007825032230 H -2.447540388456 2.391023297826 0.847860549936 1.007825032230 H 2.447540806764 -2.391021192464 -0.847866525030 1.007825032230 Nuclear repulsion = 1505.439938157338474 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5086 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000164992612 0.000769640178 0.000295278435 2 0.000164943514 -0.000770218961 -0.000293802051 3 0.000389415668 0.000193760172 0.000090302189 4 -0.000389365444 -0.000192993110 -0.000092243237 5 -0.000432972342 -0.001031264843 -0.000417024930 6 0.000432851490 0.001030156940 0.000419866004 7 0.000323104889 0.000445174077 0.000190183718 8 -0.000323305275 -0.000446986046 -0.000185645837 9 0.000036497295 0.000295586665 0.000117425995 10 -0.000036347050 -0.000294850927 -0.000119139631 11 0.000598203233 -0.000457260629 -0.000155460929 12 -0.000598261425 0.000456144053 0.000158273637 13 0.000235316548 -0.001054713859 -0.000405579395 14 -0.000235308896 0.001054336551 0.000406304946 15 -0.000212200089 -0.000934186445 -0.000377406675 16 0.000212219215 0.000934935868 0.000375349978 17 -0.000190934029 0.000950525250 0.000368867274 18 0.000190878077 -0.000950881335 -0.000368144138 19 -0.000850553134 0.001089098560 0.000391230341 20 0.000850768537 -0.001086537070 -0.000397817042 21 0.000968817630 -0.000080725719 0.000005430543 22 -0.000968922660 0.000079748866 -0.000002966186 23 0.000098322198 -0.000141776908 -0.000052422588 24 -0.000098284004 0.000142094272 0.000051625444 25 -0.000167337634 -0.000034152633 -0.000019064574 26 0.000167327959 0.000034018259 0.000019468236 27 -0.000081067130 0.000175887426 0.000064097119 28 0.000081151962 -0.000175100275 -0.000066122007 29 -0.000139808425 -0.000020502605 -0.000014102111 30 0.000139850034 0.000020949884 0.000013192396 31 -0.000009944464 -0.000029694576 -0.000011799107 32 0.000009926951 0.000029587512 0.000012222771 33 -0.000090938597 0.000066927009 0.000022879663 34 0.000090947601 -0.000066729224 -0.000023249155 *** tstop() called on red465.cluster.local at Wed Feb 15 20:03:02 2023 Module time: user time = 68.04 seconds = 1.13 minutes system time = 1.61 seconds = 0.03 minutes total time = 20 seconds = 0.33 minutes Total time: user time = 10384.87 seconds = 173.08 minutes system time = 209.81 seconds = 3.50 minutes total time = 2773 seconds = 46.22 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076514 -0.77171707 -0.74379761 6.000000 12.000000 11.49076355 0.77170160 0.74383833 6.000000 12.000000 -9.37007105 -2.14915290 -1.20503183 6.000000 12.000000 9.37007045 2.14914981 1.20504031 6.000000 12.000000 -11.23764631 1.73450189 0.25285278 6.000000 12.000000 11.23764419 -1.73452634 -0.25278934 6.000000 12.000000 -4.69267165 -2.34310484 -1.10232641 6.000000 12.000000 4.69267046 2.34309505 1.10235057 6.000000 12.000000 -0.04249201 -2.47419475 -0.97597674 6.000000 12.000000 0.04249442 2.47422014 0.97591111 6.000000 12.000000 -4.60443040 2.61242653 0.85246479 6.000000 12.000000 4.60443111 -2.61242170 -0.85247785 6.000000 12.000000 -6.94336342 -1.07327845 -0.68846291 6.000000 12.000000 6.94336306 1.07327582 0.68846941 6.000000 12.000000 -2.33242561 -1.21468321 -0.56764535 6.000000 12.000000 2.33242716 1.21470084 0.56759979 6.000000 12.000000 -2.29058423 1.34672576 0.44262023 6.000000 12.000000 2.29058599 -1.34670799 -0.44266628 6.000000 12.000000 -6.90183626 1.48044252 0.31872411 6.000000 12.000000 6.90183740 -1.48043285 -0.31874843 7.000000 14.003074 -9.09068796 2.82479844 0.76435863 7.000000 14.003074 9.09068675 -2.82481532 -0.76431580 1.000000 1.007825 -13.35781486 -1.52674209 -1.11260728 1.000000 1.007825 13.35781426 1.52673758 1.11262073 1.000000 1.007825 -9.48120535 -4.05327026 -1.95908651 1.000000 1.007825 9.48120456 4.05326729 1.95909471 1.000000 1.007825 -12.93458006 2.83732938 0.62213169 1.000000 1.007825 12.93457924 -2.83734173 -0.62209874 1.000000 1.007825 -4.73446117 -4.25138356 -1.85539621 1.000000 1.007825 4.73446050 4.25137922 1.85540652 1.000000 1.007825 -0.07345137 -4.38190071 -1.72838354 1.000000 1.007825 0.07345296 4.38191790 1.72833841 1.000000 1.007825 -4.62518102 4.51837919 1.60222423 1.000000 1.007825 4.62518181 -4.51837521 -1.60223552 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452843 R(15,17) = 2.753762 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086177 119.529109 B(1,3,25) = 2.116190 121.248730 B(1,5,21) = 2.174504 124.589929 B(1,5,27) = 2.077068 119.007258 B(2,4,14) = 2.086177 119.529110 B(2,4,26) = 2.116190 121.248727 B(2,6,22) = 2.174505 124.589933 B(2,6,28) = 2.077069 119.007261 B(3,1,5) = 2.076802 118.991974 B(3,1,23) = 2.120460 121.493412 B(3,13,7) = 2.151331 123.262185 B(3,13,19) = 2.041709 116.981293 B(4,2,6) = 2.076802 118.991973 B(4,2,24) = 2.120460 121.493414 B(4,14,8) = 2.151331 123.262183 B(4,14,20) = 2.041709 116.981294 B(5,1,23) = 2.085924 119.514614 B(5,21,19) = 2.058201 117.926242 B(6,2,24) = 2.085923 119.514613 B(6,22,20) = 2.058201 117.926231 B(7,13,19) = 2.090146 119.756522 B(7,15,9) = 2.133034 122.213872 B(7,15,17) = 2.071418 118.683508 B(8,14,20) = 2.090146 119.756523 B(8,16,10) = 2.133034 122.213872 B(8,16,18) = 2.071418 118.683505 B(9,15,17) = 2.078733 119.102620 B(9,18,12) = 2.131129 122.104691 B(9,18,16) = 2.075753 118.931913 B(10,16,18) = 2.078733 119.102623 B(10,17,11) = 2.131129 122.104688 B(10,17,15) = 2.075754 118.931917 B(11,17,15) = 2.076303 118.963395 B(11,19,13) = 2.083567 119.379606 B(11,19,21) = 2.070640 118.638941 B(12,18,16) = 2.076303 118.963396 B(12,20,14) = 2.083567 119.379607 B(12,20,22) = 2.070640 118.638934 B(13,3,25) = 2.080819 119.222160 B(13,7,15) = 2.121691 121.563931 B(13,7,29) = 2.084901 119.456002 B(13,19,21) = 2.128978 121.981453 B(14,4,26) = 2.080819 119.222162 B(14,8,16) = 2.121691 121.563935 B(14,8,30) = 2.084900 119.455997 B(14,20,22) = 2.128978 121.981459 B(15,7,29) = 2.076594 118.980067 B(15,9,18) = 2.128699 121.965462 B(15,9,31) = 2.078832 119.108324 B(16,8,30) = 2.076594 118.980068 B(16,10,17) = 2.128699 121.965464 B(16,10,32) = 2.078832 119.108324 B(17,10,32) = 2.075654 118.926213 B(17,11,19) = 2.123246 121.653039 B(17,11,33) = 2.101645 120.415387 B(18,9,31) = 2.075654 118.926214 B(18,12,20) = 2.123246 121.653035 B(18,12,34) = 2.101645 120.415388 B(19,11,33) = 2.058294 117.931574 B(20,12,34) = 2.058294 117.931577 B(21,5,27) = 2.031612 116.402814 B(22,6,28) = 2.031612 116.402806 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000016 -0.000923 D(2,4,14,8) = 3.141576 179.999064 D(2,4,14,20) = -0.000016 -0.000929 D(2,6,22,20) = 0.000026 0.001468 D(3,1,5,21) = 0.000031 0.001775 D(3,1,5,27) = 3.141572 179.998814 D(3,13,7,15) = 3.141578 179.999171 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000027 0.001564 D(4,2,6,22) = -0.000024 -0.001392 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141575 179.999009 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000018 0.001046 D(5,1,3,13) = -0.000015 -0.000839 D(5,1,3,25) = 3.141567 179.998508 D(5,21,19,11) = 3.141618 180.001428 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000019 0.001062 D(6,2,4,26) = 3.141608 180.000870 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000023 -0.001301 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000015 -0.000876 D(7,13,19,21) = 3.141616 180.001338 D(7,15,9,18) = 3.141608 180.000886 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000015 -0.000870 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141611 180.001052 D(8,16,10,17) = 3.141620 180.001550 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141576 179.999021 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000014 -0.000817 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000017 0.000992 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000018 -0.001012 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141573 179.998868 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141573 179.998896 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000025 0.001446 D(13,19,11,17) = 0.000025 0.001450 D(13,19,11,33) = 3.141610 180.000999 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000016 0.000901 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = -0.000016 -0.000895 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000017 -0.000997 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000016 0.000909 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141610 180.000990 D(19,21,5,27) = 3.141627 180.001969 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141607 180.000832 D(21,5,1,23) = 3.141616 180.001345 D(21,19,11,33) = -0.000020 -0.001141 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000016 -0.000895 D(23,1,3,25) = -0.000018 -0.001053 D(23,1,5,27) = -0.000028 -0.001617 D(24,2,4,26) = -0.000015 -0.000842 D(24,2,6,28) = 0.000016 0.000937 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00026 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00040 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03126 119.49785 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01160 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59433 B(3,13,7) 123.26219 -0.00002 -0.04638 123.21581 B(3,13,19) 116.98129 0.00002 0.06203 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10091 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04637 123.21582 B(4,14,20) 116.98129 0.00002 0.06203 117.04332 B(5,1,23) 119.51461 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00556 117.92069 B(6,2,24) 119.51461 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01566 119.74087 B(7,15,9) 122.21387 -0.00001 -0.01786 122.19601 B(7,15,17) 118.68351 0.00000 0.00809 118.69160 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74086 B(8,16,10) 122.21387 -0.00001 -0.01786 122.19601 B(8,16,18) 118.68350 0.00000 0.00810 118.69160 B(9,15,17) 119.10262 0.00000 0.00977 119.11239 B(9,18,12) 122.10469 -0.00000 -0.00047 122.10422 B(9,18,16) 118.93191 0.00000 0.00146 118.93338 B(10,16,18) 119.10262 0.00000 0.00976 119.11238 B(10,17,11) 122.10469 -0.00000 -0.00047 122.10422 B(10,17,15) 118.93192 0.00000 0.00146 118.93338 B(11,17,15) 118.96339 0.00000 -0.00099 118.96241 B(11,19,13) 119.37961 0.00001 0.05685 119.43645 B(11,19,21) 118.63894 -0.00001 -0.03054 118.60840 B(12,18,16) 118.96340 0.00000 -0.00100 118.96240 B(12,20,14) 119.37961 0.00001 0.05685 119.43646 B(12,20,22) 118.63893 -0.00001 -0.03054 118.60839 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14330 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02631 121.95514 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56394 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53083 B(14,20,22) 121.98146 -0.00001 -0.02631 121.95515 B(15,7,29) 118.98007 -0.00001 -0.06053 118.91953 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10832 0.00000 0.01085 119.11917 B(16,8,30) 118.98007 -0.00001 -0.06053 118.91953 B(16,10,17) 121.96546 -0.00000 -0.01122 121.95424 B(16,10,32) 119.10832 0.00000 0.01084 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65304 -0.00001 -0.03400 121.61904 B(17,11,33) 120.41539 -0.00000 -0.02147 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61903 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39392 B(19,11,33) 117.93157 0.00001 0.05547 117.98704 B(20,12,34) 117.93158 0.00001 0.05547 117.98704 B(21,5,27) 116.40281 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00092 0.00000 0.00092 0.00000 D(2,4,14,8) 179.99906 0.00000 0.00094 180.00000 D(2,4,14,20) -0.00093 0.00000 0.00093 0.00000 D(2,6,22,20) 0.00147 -0.00000 -0.00290 -0.00144 D(3,1,5,21) 0.00177 -0.00000 -0.00370 -0.00193 D(3,1,5,27) 179.99881 0.00000 0.00324 180.00206 D(3,13,7,15) 179.99917 0.00000 0.00083 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00095 -0.00095 D(3,13,19,11) 180.00000 0.00000 0.00097 180.00097 D(3,13,19,21) 0.00156 -0.00000 -0.00329 -0.00172 D(4,2,6,22) -0.00139 0.00000 0.00276 0.00136 D(4,2,6,28) 180.00000 0.00000 0.00122 180.00122 D(4,14,8,16) 179.99901 0.00000 0.00099 180.00000 D(4,14,8,30) 0.00000 -0.00000 -0.00087 -0.00087 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) 0.00105 -0.00000 -0.00105 -0.00000 D(5,1,3,13) -0.00084 0.00000 0.00203 0.00119 D(5,1,3,25) 179.99851 0.00000 0.00249 180.00100 D(5,21,19,11) 180.00143 -0.00000 -0.00297 179.99846 D(5,21,19,13) -0.00000 0.00000 0.00113 0.00113 D(6,2,4,14) 0.00106 -0.00000 -0.00106 -0.00000 D(6,2,4,26) 180.00087 -0.00000 -0.00177 179.99910 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00130 0.00000 0.00228 0.00098 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00088 0.00000 0.00180 0.00092 D(7,13,19,21) 180.00134 -0.00000 -0.00312 179.99822 D(7,15,9,18) 180.00089 -0.00000 -0.00173 179.99916 D(7,15,9,31) 0.00000 -0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00087 0.00000 0.00087 0.00000 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,22) 180.00105 -0.00000 -0.00105 180.00000 D(8,16,10,17) 180.00155 -0.00000 -0.00250 179.99905 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 179.99902 0.00000 0.00098 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 -0.00100 179.99900 D(9,15,7,29) -0.00082 0.00000 0.00082 0.00000 D(9,15,17,10) 0.00000 -0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00099 -0.00000 -0.00099 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00101 0.00000 0.00192 0.00091 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 179.99887 0.00000 0.00225 180.00112 D(10,17,11,33) -0.00000 0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00093 -0.00093 D(12,18,9,15) 179.99890 0.00000 0.00110 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 -0.00000 D(13,3,1,23) 180.00000 0.00000 0.00112 180.00112 D(13,7,15,17) 0.00145 -0.00000 -0.00288 -0.00144 D(13,19,11,17) 0.00145 -0.00000 -0.00311 -0.00165 D(13,19,11,33) 180.00100 -0.00000 -0.00216 179.99884 D(14,4,2,24) 180.00000 0.00000 0.00095 180.00095 D(14,8,16,18) 0.00090 -0.00000 -0.00090 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00086 -0.00086 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) -0.00090 0.00000 0.00090 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00084 0.00084 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00100 0.00000 0.00100 0.00000 D(16,18,9,31) 180.00000 -0.00000 -0.00102 179.99898 D(16,18,12,20) -0.00000 0.00000 0.00086 0.00086 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00091 -0.00000 -0.00172 -0.00081 D(17,11,19,21) 180.00000 0.00000 0.00095 180.00095 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 0.00000 0.00081 180.00081 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00099 -0.00000 -0.00188 179.99911 D(19,21,5,27) 180.00197 -0.00000 -0.00515 179.99682 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00083 -0.00000 -0.00213 179.99871 D(21,5,1,23) 180.00134 -0.00000 -0.00320 179.99815 D(21,19,11,33) -0.00114 0.00000 0.00259 0.00145 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) -0.00090 0.00000 0.00090 0.00000 D(23,1,3,25) -0.00105 0.00000 0.00198 0.00092 D(23,1,5,27) -0.00162 0.00000 0.00375 0.00213 D(24,2,4,26) -0.00084 0.00000 0.00084 0.00000 D(24,2,6,28) 0.00094 -0.00000 -0.00094 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809394168 -0.4089546427 -0.3938443351 C 6.0809396344 0.4089573563 0.3938386288 C -4.9589790171 -1.1376102539 -0.6378314976 C 4.9589791485 1.1376133203 0.6378243980 C -5.9466940302 0.9183930622 0.1339688803 C 5.9466947055 -0.9183880326 -0.1339805087 C -2.4838443878 -1.2396070563 -0.5832507243 C 2.4838451654 1.2396169357 0.5832251390 C -0.0226812870 -1.3090874687 -0.5163641430 C 0.0226806352 1.3090816206 0.5163775640 C -2.4369992654 1.3826287180 0.4511659102 C 2.4369995649 -1.3826274563 -0.4511696953 C -3.6747830072 -0.5673791072 -0.3641135060 C 3.6747831465 0.5673813781 0.3641080149 C -1.2343913776 -0.6422047466 -0.3001494251 C 1.2343912099 0.6422037589 0.3001510690 C -1.2121126261 0.7124699722 0.2341590887 C 1.2121123704 -0.7124727247 -0.2341530771 C -3.6521194237 0.7831569413 0.1685991465 C 3.6521189840 -0.7831628210 -0.1685838013 N -4.8112214039 1.4951123647 0.4045607500 N 4.8112220436 -1.4951087915 -0.4045693921 H -7.0697228773 -0.8069333381 -0.5884013327 H 7.0697218959 0.8069244275 0.5884255142 H -5.0156473365 -2.1453171953 -1.0368267780 H 5.0156472162 2.1453191350 1.0368224867 H -6.8452758907 1.5007463537 0.3289316875 H 6.8452746755 -1.5007615868 -0.3288915682 H -2.5047709370 -2.2494759207 -0.9817253549 H 2.5047711688 2.2494818072 0.9817096517 H -0.0391544362 -2.3185872438 -0.9145388696 H 0.0391546290 2.3185901765 0.9145296843 H -2.4474805893 2.3911557174 0.8479052362 H 2.4474811162 -2.3911546594 -0.8479088413 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939416807 -0.408954642711 -0.393844335050 C 6.080939634433 0.408957356259 0.393838628843 C -4.958979017126 -1.137610253906 -0.637831497574 C 4.958979148491 1.137613320277 0.637824397978 C -5.946694030167 0.918393062171 0.133968880265 C 5.946694705454 -0.918388032584 -0.133980508687 C -2.483844387814 -1.239607056316 -0.583250724260 C 2.483845165373 1.239616935727 0.583225138977 C -0.022681287047 -1.309087468694 -0.516364143005 C 0.022680635244 1.309081620590 0.516377564030 C -2.436999265420 1.382628717978 0.451165910191 C 2.436999564881 -1.382627456267 -0.451169695256 C -3.674783007204 -0.567379107169 -0.364113505978 C 3.674783146545 0.567381378088 0.364108014876 C -1.234391377641 -0.642204746609 -0.300149425064 C 1.234391209885 0.642203758947 0.300151069048 C -1.212112626053 0.712469972201 0.234159088706 C 1.212112370395 -0.712472724718 -0.234153077097 C -3.652119423686 0.783156941349 0.168599146543 C 3.652118983993 -0.783162821017 -0.168583801328 N -4.811221403903 1.495112364651 0.404560750026 N 4.811222043556 -1.495108791476 -0.404569392148 H -7.069722877350 -0.806933338130 -0.588401332692 H 7.069721895863 0.806924427469 0.588425514180 H -5.015647336474 -2.145317195290 -1.036826777993 H 5.015647216244 2.145319134977 1.036822486669 H -6.845275890728 1.500746353746 0.328931687502 H 6.845274675474 -1.500761586827 -0.328891568165 H -2.504770937021 -2.249475920682 -0.981725354942 H 2.504771168846 2.249481807190 0.981709651729 H -0.039154436216 -2.318587243757 -0.914538869572 H 0.039154629047 2.318590176484 0.914529684343 H -2.447480589297 2.391155717413 0.847905236189 H 2.447481116231 -2.391154659367 -0.847908841284 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:03:03 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939416807 -0.408954642711 -0.393844335050 12.000000000000 C 6.080939634433 0.408957356259 0.393838628843 12.000000000000 C -4.958979017126 -1.137610253906 -0.637831497574 12.000000000000 C 4.958979148491 1.137613320277 0.637824397978 12.000000000000 C -5.946694030167 0.918393062171 0.133968880265 12.000000000000 C 5.946694705454 -0.918388032584 -0.133980508687 12.000000000000 C -2.483844387814 -1.239607056316 -0.583250724260 12.000000000000 C 2.483845165373 1.239616935727 0.583225138977 12.000000000000 C -0.022681287047 -1.309087468694 -0.516364143005 12.000000000000 C 0.022680635244 1.309081620590 0.516377564030 12.000000000000 C -2.436999265420 1.382628717978 0.451165910191 12.000000000000 C 2.436999564881 -1.382627456267 -0.451169695256 12.000000000000 C -3.674783007204 -0.567379107169 -0.364113505978 12.000000000000 C 3.674783146545 0.567381378088 0.364108014876 12.000000000000 C -1.234391377641 -0.642204746609 -0.300149425064 12.000000000000 C 1.234391209885 0.642203758947 0.300151069048 12.000000000000 C -1.212112626053 0.712469972201 0.234159088706 12.000000000000 C 1.212112370395 -0.712472724718 -0.234153077097 12.000000000000 C -3.652119423686 0.783156941349 0.168599146543 12.000000000000 C 3.652118983993 -0.783162821017 -0.168583801328 12.000000000000 N -4.811221403903 1.495112364651 0.404560750026 14.003074004430 N 4.811222043556 -1.495108791476 -0.404569392148 14.003074004430 H -7.069722877350 -0.806933338130 -0.588401332692 1.007825032230 H 7.069721895863 0.806924427469 0.588425514180 1.007825032230 H -5.015647336474 -2.145317195290 -1.036826777993 1.007825032230 H 5.015647216244 2.145319134977 1.036822486669 1.007825032230 H -6.845275890728 1.500746353746 0.328931687502 1.007825032230 H 6.845274675474 -1.500761586827 -0.328891568165 1.007825032230 H -2.504770937021 -2.249475920682 -0.981725354942 1.007825032230 H 2.504771168846 2.249481807190 0.981709651729 1.007825032230 H -0.039154436216 -2.318587243757 -0.914538869572 1.007825032230 H 0.039154629047 2.318590176484 0.914529684343 1.007825032230 H -2.447480589297 2.391155717413 0.847905236189 1.007825032230 H 2.447481116231 -2.391154659367 -0.847908841284 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34397 B = 118.63080 C = 108.93162 [MHz] Nuclear repulsion = 1505.382776161556649 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.490 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021259224E-05. Reciprocal condition number of the overlap matrix is 7.9714468780E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071887147833 -8.79071e+02 1.88653e-05 @DF-RKS iter 1: -879.07114281283486 -4.23941e-04 2.31914e-06 DIIS @DF-RKS iter 2: -879.07114264947097 1.63364e-07 2.76499e-06 DIIS @DF-RKS iter 3: -879.07114339926318 -7.49792e-07 8.91652e-07 DIIS @DF-RKS iter 4: -879.07114347874892 -7.94857e-08 2.74706e-07 DIIS @DF-RKS iter 5: -879.07114348668506 -7.93614e-09 6.95138e-08 DIIS @DF-RKS iter 6: -879.07114348713321 -4.48154e-10 4.96432e-08 DIIS @DF-RKS iter 7: -879.07114348742209 -2.88878e-10 1.27335e-08 DIIS @DF-RKS iter 8: -879.07114348743960 -1.75078e-11 5.28242e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990299 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044037 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923216 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274468 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943854 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897290 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082904 460A 24.094956 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114348743960 => Energetics <= Nuclear Repulsion Energy = 1505.3827761615566487 One-Electron Energy = -4176.8770891370622849 Two-Electron Energy = 1895.2546825421127323 DFT Exchange-Correlation Energy = -102.8315130540465674 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434874394854 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000150 0.0000141 -0.0000009 Dipole Y : -0.0001373 0.0001232 -0.0000141 Dipole Z : 0.0003292 -0.0003141 0.0000151 Magnitude : 0.0000207 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:03:38 2023 Module time: user time = 133.48 seconds = 2.22 minutes system time = 2.21 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 10525.20 seconds = 175.42 minutes system time = 212.18 seconds = 3.54 minutes total time = 2809 seconds = 46.82 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:03:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939416807 -0.408954642711 -0.393844335050 12.000000000000 C 6.080939634433 0.408957356259 0.393838628843 12.000000000000 C -4.958979017126 -1.137610253906 -0.637831497574 12.000000000000 C 4.958979148491 1.137613320277 0.637824397978 12.000000000000 C -5.946694030167 0.918393062171 0.133968880265 12.000000000000 C 5.946694705454 -0.918388032584 -0.133980508687 12.000000000000 C -2.483844387814 -1.239607056316 -0.583250724260 12.000000000000 C 2.483845165373 1.239616935727 0.583225138977 12.000000000000 C -0.022681287047 -1.309087468694 -0.516364143005 12.000000000000 C 0.022680635244 1.309081620590 0.516377564030 12.000000000000 C -2.436999265420 1.382628717978 0.451165910191 12.000000000000 C 2.436999564881 -1.382627456267 -0.451169695256 12.000000000000 C -3.674783007204 -0.567379107169 -0.364113505978 12.000000000000 C 3.674783146545 0.567381378088 0.364108014876 12.000000000000 C -1.234391377641 -0.642204746609 -0.300149425064 12.000000000000 C 1.234391209885 0.642203758947 0.300151069048 12.000000000000 C -1.212112626053 0.712469972201 0.234159088706 12.000000000000 C 1.212112370395 -0.712472724718 -0.234153077097 12.000000000000 C -3.652119423686 0.783156941349 0.168599146543 12.000000000000 C 3.652118983993 -0.783162821017 -0.168583801328 12.000000000000 N -4.811221403903 1.495112364651 0.404560750026 14.003074004430 N 4.811222043556 -1.495108791476 -0.404569392148 14.003074004430 H -7.069722877350 -0.806933338130 -0.588401332692 1.007825032230 H 7.069721895863 0.806924427469 0.588425514180 1.007825032230 H -5.015647336474 -2.145317195290 -1.036826777993 1.007825032230 H 5.015647216244 2.145319134977 1.036822486669 1.007825032230 H -6.845275890728 1.500746353746 0.328931687502 1.007825032230 H 6.845274675474 -1.500761586827 -0.328891568165 1.007825032230 H -2.504770937021 -2.249475920682 -0.981725354942 1.007825032230 H 2.504771168846 2.249481807190 0.981709651729 1.007825032230 H -0.039154436216 -2.318587243757 -0.914538869572 1.007825032230 H 0.039154629047 2.318590176484 0.914529684343 1.007825032230 H -2.447480589297 2.391155717413 0.847905236189 1.007825032230 H 2.447481116231 -2.391154659367 -0.847908841284 1.007825032230 Nuclear repulsion = 1505.382776161556649 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699085 Total Blocks = 5096 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013689978 0.000144555023 0.000057870770 2 0.000013727991 -0.000144069434 -0.000059020956 3 0.000061226674 0.000068884110 0.000029176251 4 -0.000061292065 -0.000068959067 -0.000028944295 5 -0.000155971123 -0.000109045694 -0.000055885841 6 0.000156246474 0.000111016093 0.000051173433 7 0.000002396453 0.000235561349 0.000090266586 8 -0.000002146009 -0.000233755659 -0.000094682116 9 -0.000021866351 0.000208623491 0.000082632317 10 0.000021688008 -0.000209771954 -0.000079829471 11 0.000113807420 -0.000224525229 -0.000086103449 12 -0.000113741722 0.000225834894 0.000082826138 13 0.000075699824 -0.000413745375 -0.000160107390 14 -0.000075779748 0.000413705588 0.000160404364 15 -0.000001697683 -0.000395600735 -0.000155200012 16 0.000001613453 0.000395560930 0.000155918622 17 -0.000070637328 0.000395957274 0.000151903204 18 0.000070699897 -0.000395614307 -0.000152241904 19 -0.000206184560 0.000411733114 0.000160800152 20 0.000205929230 -0.000414510135 -0.000152772174 21 0.000271259550 -0.000084180590 -0.000023661898 22 -0.000271111928 0.000085057056 0.000020811975 23 0.000019317331 -0.000025846464 -0.000008773449 24 -0.000019352488 0.000025382465 0.000009935175 25 -0.000012123171 -0.000031374998 -0.000013165190 26 0.000012121158 0.000031301118 0.000013129043 27 0.000005605205 -0.000008095714 0.000000060354 28 -0.000005716346 0.000006815508 0.000003132293 29 -0.000014123924 -0.000044865975 -0.000017543496 30 0.000014077680 0.000044179332 0.000018657346 31 0.000002444010 -0.000031796513 -0.000013031041 32 -0.000002411206 0.000031942322 0.000011981861 33 -0.000026201723 0.000045617983 0.000016975344 34 0.000026187230 -0.000045966529 -0.000016700956 *** tstop() called on red465.cluster.local at Wed Feb 15 20:03:57 2023 Module time: user time = 66.53 seconds = 1.11 minutes system time = 1.60 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 10591.73 seconds = 176.53 minutes system time = 213.78 seconds = 3.56 minutes total time = 2828 seconds = 47.13 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49131008 -0.77281227 -0.74425793 6.000000 12.000000 11.49131049 0.77281740 0.74424715 6.000000 12.000000 -9.37111220 -2.14977182 -1.20532684 6.000000 12.000000 9.37111245 2.14977761 1.20531343 6.000000 12.000000 -11.23762307 1.73551136 0.25316449 6.000000 12.000000 11.23762435 -1.73550186 -0.25318647 6.000000 12.000000 -4.69378563 -2.34251784 -1.10218413 6.000000 12.000000 4.69378710 2.34253651 1.10213578 6.000000 12.000000 -0.04286142 -2.47381679 -0.97578681 6.000000 12.000000 0.04286019 2.47380574 0.97581217 6.000000 12.000000 -4.60526118 2.61278961 0.85258001 6.000000 12.000000 4.60526175 -2.61278723 -0.85258716 6.000000 12.000000 -6.94433345 -1.07219112 -0.68807480 6.000000 12.000000 6.94433372 1.07219541 0.68806443 6.000000 12.000000 -2.33266164 -1.21359109 -0.56720021 6.000000 12.000000 2.33266132 1.21358922 0.56720332 6.000000 12.000000 -2.29056090 1.34637312 0.44249655 6.000000 12.000000 2.29056041 -1.34637832 -0.44248519 6.000000 12.000000 -6.90150549 1.47995213 0.31860621 6.000000 12.000000 6.90150466 -1.47996324 -0.31857721 7.000000 14.003074 -9.09189078 2.82535290 0.76450902 7.000000 14.003074 9.09189199 -2.82534614 -0.76452535 1.000000 1.007825 -13.35984002 -1.52488301 -1.11191737 1.000000 1.007825 13.35983817 1.52486617 1.11196307 1.000000 1.007825 -9.47819981 -4.05406195 -1.95931865 1.000000 1.007825 9.47819958 4.05406562 1.95931054 1.000000 1.007825 -12.93569669 2.83599959 0.62159080 1.000000 1.007825 12.93569439 -2.83602838 -0.62151499 1.000000 1.007825 -4.73333108 -4.25089342 -1.85519205 1.000000 1.007825 4.73333152 4.25090454 1.85516238 1.000000 1.007825 -0.07399116 -4.38149489 -1.72822799 1.000000 1.007825 0.07399153 4.38150043 1.72821064 1.000000 1.007825 -4.62506801 4.51862943 1.60230868 1.000000 1.007825 4.62506901 -4.51862743 -1.60231549 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671253 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615567 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497845 B(1,3,25) = 2.118112 121.358850 B(1,5,21) = 2.174707 124.601527 B(1,5,27) = 2.075627 118.924669 B(2,4,14) = 2.085631 119.497848 B(2,4,26) = 2.118111 121.358848 B(2,6,22) = 2.174707 124.601530 B(2,6,28) = 2.075627 118.924671 B(3,1,5) = 2.076618 118.981472 B(3,1,23) = 2.122221 121.594326 B(3,13,7) = 2.150522 123.215810 B(3,13,19) = 2.042791 117.043325 B(4,2,6) = 2.076618 118.981472 B(4,2,24) = 2.122221 121.594328 B(4,14,8) = 2.150522 123.215816 B(4,14,20) = 2.042791 117.043323 B(5,1,23) = 2.084346 119.424201 B(5,21,19) = 2.058104 117.920686 B(6,2,24) = 2.084345 119.424200 B(6,22,20) = 2.058104 117.920678 B(7,13,19) = 2.089872 119.740866 B(7,15,9) = 2.132723 122.196011 B(7,15,17) = 2.071559 118.691601 B(8,14,20) = 2.089872 119.740862 B(8,16,10) = 2.132723 122.196012 B(8,16,18) = 2.071559 118.691605 B(9,15,17) = 2.078903 119.112388 B(9,18,12) = 2.131121 122.104223 B(9,18,16) = 2.075779 118.933377 B(10,16,18) = 2.078903 119.112383 B(10,17,11) = 2.131121 122.104218 B(10,17,15) = 2.075779 118.933376 B(11,17,15) = 2.076286 118.962406 B(11,19,13) = 2.084559 119.436454 B(11,19,21) = 2.070107 118.608401 B(12,18,16) = 2.076286 118.962400 B(12,20,14) = 2.084559 119.436459 B(12,20,22) = 2.070107 118.608391 B(13,3,25) = 2.079443 119.143305 B(13,7,15) = 2.121441 121.549636 B(13,7,29) = 2.086207 119.530830 B(13,19,21) = 2.128519 121.955145 B(14,4,26) = 2.079443 119.143304 B(14,8,16) = 2.121441 121.549642 B(14,8,30) = 2.086206 119.530826 B(14,20,22) = 2.128519 121.955150 B(15,7,29) = 2.075537 118.919535 B(15,9,18) = 2.128503 121.954232 B(15,9,31) = 2.079022 119.119175 B(16,8,30) = 2.075537 118.919533 B(16,10,17) = 2.128503 121.954244 B(16,10,32) = 2.079022 119.119168 B(17,10,32) = 2.075661 118.926589 B(17,11,19) = 2.122653 121.619037 B(17,11,33) = 2.101270 120.393921 B(18,9,31) = 2.075661 118.926593 B(18,12,20) = 2.122653 121.619033 B(18,12,34) = 2.101270 120.393925 B(19,11,33) = 2.059262 117.987042 B(20,12,34) = 2.059262 117.987043 B(21,5,27) = 2.032851 116.473804 B(22,6,28) = 2.032851 116.473799 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000025 -0.001436 D(3,1,5,21) = -0.000034 -0.001926 D(3,1,5,27) = 3.141629 180.002058 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000017 -0.000948 D(3,13,19,11) = 3.141610 180.000974 D(3,13,19,21) = -0.000030 -0.001723 D(4,2,6,22) = 0.000024 0.001364 D(4,2,6,28) = 3.141614 180.001218 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = -0.000015 -0.000870 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000021 0.001194 D(5,1,3,25) = 3.141610 180.000998 D(5,21,19,11) = 3.141566 179.998456 D(5,21,19,13) = 0.000020 0.001132 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141577 179.999102 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000017 0.000980 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000016 0.000919 D(7,13,19,21) = 3.141562 179.998222 D(7,15,9,18) = 3.141578 179.999160 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141576 179.999050 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141575 179.999000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000016 0.000911 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141612 180.001120 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000016 -0.000929 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141612 180.001119 D(13,7,15,17) = -0.000025 -0.001435 D(13,19,11,17) = -0.000029 -0.001655 D(13,19,11,33) = 3.141572 179.998839 D(14,4,2,24) = 3.141609 180.000953 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000015 -0.000862 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000015 0.000843 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141575 179.998977 D(16,18,12,20) = 0.000015 0.000864 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000014 -0.000813 D(17,11,19,21) = 3.141609 180.000952 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141607 180.000813 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141577 179.999110 D(19,21,5,27) = 3.141537 179.996816 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141570 179.998707 D(21,5,1,23) = 3.141560 179.998147 D(21,19,11,33) = 0.000025 0.001446 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000016 0.000923 D(23,1,5,27) = 0.000037 0.002131 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00067 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00160 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49785 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61483 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01103 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21581 -0.00001 -0.02820 123.18761 B(3,13,19) 117.04332 0.00001 0.02542 117.06874 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97045 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21582 -0.00001 -0.02821 123.18761 B(4,14,20) 117.04332 0.00001 0.02542 117.06874 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40605 B(5,21,19) 117.92069 -0.00000 -0.00849 117.91219 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74087 0.00000 0.00279 119.74365 B(7,15,9) 122.19601 -0.00000 -0.02146 122.17455 B(7,15,17) 118.69160 0.00000 0.01078 118.70238 B(8,14,20) 119.74086 0.00000 0.00279 119.74365 B(8,16,10) 122.19601 -0.00000 -0.02147 122.17454 B(8,16,18) 118.69160 0.00000 0.01078 118.70239 B(9,15,17) 119.11239 0.00000 0.01068 119.12307 B(9,18,12) 122.10422 -0.00000 -0.01606 122.08816 B(9,18,16) 118.93338 0.00000 0.01032 118.94370 B(10,16,18) 119.11238 0.00000 0.01069 119.12307 B(10,17,11) 122.10422 -0.00000 -0.01606 122.08816 B(10,17,15) 118.93338 0.00000 0.01032 118.94370 B(11,17,15) 118.96241 0.00000 0.00573 118.96814 B(11,19,13) 119.43645 0.00000 0.02162 119.45808 B(11,19,21) 118.60840 -0.00000 -0.01205 118.59635 B(12,18,16) 118.96240 0.00000 0.00574 118.96814 B(12,20,14) 119.43646 0.00000 0.02162 119.45808 B(12,20,22) 118.60839 -0.00000 -0.01204 118.59635 B(13,3,25) 119.14330 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01805 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95514 -0.00000 -0.00957 121.94557 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53083 0.00000 0.02194 119.55277 B(14,20,22) 121.95515 -0.00000 -0.00958 121.94557 B(15,7,29) 118.91953 0.00000 -0.00388 118.91565 B(15,9,18) 121.95423 -0.00000 -0.02099 121.93324 B(15,9,31) 119.11917 0.00000 0.01005 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01007 119.12923 B(17,10,32) 118.92659 0.00000 0.01095 118.93754 B(17,11,19) 121.61904 -0.00000 -0.02287 121.59616 B(17,11,33) 120.39392 0.00000 -0.00332 120.39060 B(18,9,31) 118.92659 0.00000 0.01094 118.93753 B(18,12,20) 121.61903 -0.00000 -0.02286 121.59617 B(18,12,34) 120.39392 0.00000 -0.00332 120.39060 B(19,11,33) 117.98704 0.00000 0.02619 118.01323 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00227 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00160 -0.00160 D(2,4,14,8) 180.00000 -0.00000 -0.00100 179.99900 D(2,4,14,20) 0.00000 -0.00000 -0.00098 -0.00098 D(2,6,22,20) -0.00144 0.00000 0.00288 0.00145 D(3,1,5,21) -0.00193 0.00000 0.00501 0.00308 D(3,1,5,27) 180.00206 -0.00000 -0.00581 179.99624 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00095 0.00000 0.00233 0.00138 D(3,13,19,11) 180.00097 -0.00000 -0.00198 179.99899 D(3,13,19,21) -0.00172 0.00000 0.00381 0.00209 D(4,2,6,22) 0.00136 -0.00000 -0.00284 -0.00147 D(4,2,6,28) 180.00122 -0.00000 -0.00262 179.99860 D(4,14,8,16) 180.00000 -0.00000 -0.00151 179.99849 D(4,14,8,30) -0.00087 0.00000 0.00204 0.00117 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00100 0.00100 D(5,1,3,13) 0.00119 -0.00000 -0.00297 -0.00178 D(5,1,3,25) 180.00100 -0.00000 -0.00214 179.99886 D(5,21,19,11) 179.99846 0.00000 0.00360 180.00206 D(5,21,19,13) 0.00113 -0.00000 -0.00215 -0.00101 D(6,2,4,14) -0.00000 0.00000 0.00117 0.00117 D(6,2,4,26) 179.99910 0.00000 0.00216 180.00126 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00098 -0.00000 -0.00219 -0.00122 D(7,13,3,25) 0.00000 -0.00000 -0.00127 -0.00127 D(7,13,19,11) 0.00092 -0.00000 -0.00187 -0.00095 D(7,13,19,21) 179.99822 0.00000 0.00393 180.00215 D(7,15,9,18) 179.99916 0.00000 0.00242 180.00158 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00109 -0.00109 D(8,14,20,12) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00102 180.00102 D(8,16,10,17) 179.99905 0.00000 0.00216 180.00121 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 -0.00000 0.00000 -0.00000 D(9,15,7,13) 179.99900 0.00000 0.00100 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00102 -0.00102 D(9,15,17,10) 0.00000 0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 -0.00104 179.99896 D(9,18,12,34) -0.00000 0.00000 0.00091 0.00091 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00146 180.00146 D(10,16,8,30) 0.00091 -0.00000 -0.00211 -0.00120 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00112 -0.00000 -0.00196 179.99916 D(10,17,11,33) 0.00000 -0.00000 -0.00090 -0.00090 D(11,17,10,16) 180.00000 -0.00000 -0.00096 179.99904 D(11,17,10,32) -0.00093 0.00000 0.00188 0.00095 D(12,18,9,15) 180.00000 -0.00000 -0.00106 179.99894 D(12,18,9,31) -0.00000 0.00000 0.00089 0.00089 D(13,3,1,23) 180.00112 -0.00000 -0.00286 179.99826 D(13,7,15,17) -0.00144 0.00000 0.00272 0.00129 D(13,19,11,17) -0.00165 0.00000 0.00319 0.00153 D(13,19,11,33) 179.99884 0.00000 0.00275 180.00159 D(14,4,2,24) 180.00095 -0.00000 -0.00215 179.99881 D(14,8,16,18) -0.00000 0.00000 0.00141 0.00141 D(14,20,12,18) -0.00086 0.00000 0.00198 0.00112 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00088 -0.00088 D(15,17,10,16) 0.00000 -0.00000 -0.00109 -0.00109 D(15,17,10,32) 180.00000 0.00000 0.00082 180.00082 D(15,17,11,19) 0.00084 -0.00000 -0.00084 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00153 -0.00153 D(16,18,9,31) 179.99898 0.00000 0.00208 180.00106 D(16,18,12,20) 0.00086 -0.00000 -0.00207 -0.00121 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00081 0.00000 0.00206 0.00125 D(17,11,19,21) 180.00095 -0.00000 -0.00241 179.99854 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00105 0.00105 D(17,15,9,31) 180.00081 -0.00000 -0.00171 179.99910 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 -0.00124 179.99876 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00120 179.99880 D(19,13,7,29) 179.99911 0.00000 0.00220 180.00131 D(19,21,5,27) 179.99682 0.00000 0.00827 180.00509 D(20,14,4,26) 180.00000 -0.00000 -0.00107 179.99893 D(20,14,8,30) 180.00000 0.00000 0.00115 180.00115 D(20,22,6,28) 179.99871 0.00000 0.00267 180.00137 D(21,5,1,23) 179.99815 0.00000 0.00489 180.00304 D(21,19,11,33) 0.00145 -0.00000 -0.00285 -0.00140 D(22,6,2,24) 180.00000 0.00000 0.00084 180.00084 D(22,20,12,34) 0.00000 -0.00000 -0.00153 -0.00153 D(23,1,3,25) 0.00092 -0.00000 -0.00202 -0.00110 D(23,1,5,27) 0.00213 -0.00000 -0.00593 -0.00380 D(24,2,4,26) 0.00000 -0.00000 -0.00111 -0.00111 D(24,2,6,28) -0.00000 0.00000 0.00092 0.00092 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809187667 -0.4092175822 -0.3939401503 C 6.0809183516 0.4092109923 0.3939548052 C -4.9589521761 -1.1376772711 -0.6378490373 C 4.9589524566 1.1376753169 0.6378531648 C -5.9465607856 0.9183616534 0.1340260332 C 5.9465588148 -0.9183785781 -0.1339849690 C -2.4839113658 -1.2395423343 -0.5832056222 C 2.4839104403 1.2395316359 0.5832338300 C -0.0227597425 -1.3091363153 -0.5164127704 C 0.0227608823 1.3091484435 0.5163836285 C -2.4369960084 1.3828245479 0.4512337553 C 2.4369955227 -1.3828267628 -0.4512273273 C -3.6748243115 -0.5670295170 -0.3639811046 C 3.6748241946 0.5670266803 0.3639883907 C -1.2343960601 -0.6419183053 -0.3000495910 C 1.2343964157 0.6419214499 0.3000426145 C -1.2120265141 0.7123685627 0.2341103280 C 1.2120268615 -0.7123641045 -0.2341206379 C -3.6519560895 0.7831015412 0.1685418938 C 3.6519562644 -0.7830972594 -0.1685528704 N -4.8113664835 1.4951910462 0.4046041220 N 4.8113648845 -1.4952023882 -0.4045759744 H -7.0698806483 -0.8068366650 -0.5884033250 H 7.0698821279 0.8068477823 0.5883720827 H -5.0150952186 -2.1453585900 -1.0368192930 H 5.0150967039 2.1453652898 1.0368017442 H -6.8452670786 1.5005760633 0.3288246406 H 6.8452676077 -1.5005652211 -0.3288548596 H -2.5046307836 -2.2493384437 -0.9816543178 H 2.5046308939 2.2493375711 0.9816584921 H -0.0393172598 -2.3185891455 -0.9145422229 H 0.0393174145 2.3185911815 0.9145396951 H -2.4472337136 2.3912593799 0.8479660453 H 2.4472331695 -2.3912606545 -0.8479611930 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939416807 -0.408954642711 -0.393844335050 C 6.080939634433 0.408957356259 0.393838628843 C -4.958979017126 -1.137610253906 -0.637831497574 C 4.958979148491 1.137613320277 0.637824397978 C -5.946694030167 0.918393062171 0.133968880265 C 5.946694705454 -0.918388032584 -0.133980508687 C -2.483844387814 -1.239607056316 -0.583250724260 C 2.483845165373 1.239616935727 0.583225138977 C -0.022681287047 -1.309087468694 -0.516364143005 C 0.022680635244 1.309081620590 0.516377564030 C -2.436999265420 1.382628717978 0.451165910191 C 2.436999564881 -1.382627456267 -0.451169695256 C -3.674783007204 -0.567379107169 -0.364113505978 C 3.674783146545 0.567381378088 0.364108014876 C -1.234391377641 -0.642204746609 -0.300149425064 C 1.234391209885 0.642203758947 0.300151069048 C -1.212112626053 0.712469972201 0.234159088706 C 1.212112370395 -0.712472724718 -0.234153077097 C -3.652119423686 0.783156941349 0.168599146543 C 3.652118983993 -0.783162821017 -0.168583801328 N -4.811221403903 1.495112364651 0.404560750026 N 4.811222043556 -1.495108791476 -0.404569392148 H -7.069722877350 -0.806933338130 -0.588401332692 H 7.069721895863 0.806924427469 0.588425514180 H -5.015647336474 -2.145317195290 -1.036826777993 H 5.015647216244 2.145319134977 1.036822486669 H -6.845275890728 1.500746353746 0.328931687502 H 6.845274675474 -1.500761586827 -0.328891568165 H -2.504770937021 -2.249475920682 -0.981725354942 H 2.504771168846 2.249481807190 0.981709651729 H -0.039154436216 -2.318587243757 -0.914538869572 H 0.039154629047 2.318590176484 0.914529684343 H -2.447480589297 2.391155717413 0.847905236189 H 2.447481116231 -2.391154659367 -0.847908841284 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:03:59 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04564 B = 0.00397 C = 0.00366 [cm^-1] Rotational constants: A = 1368.37623 B = 119.14923 C = 109.60550 [MHz] Nuclear repulsion = 1511.124073956562142 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.281 GiB; user supplied 2.281 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2336 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.7997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.489 [GiB]. Minimum eigenvalue in the overlap matrix is 5.3190334526E-05. Reciprocal condition number of the overlap matrix is 7.7596690187E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 468 468 ------------------------- Total 468 468 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -879.06372664405137 -8.79064e+02 0.00000e+00 @DF-RKS iter 1: -878.06602733183354 9.97699e-01 2.87775e-03 ADIIS/DIIS @DF-RKS iter 2: -878.05567728924757 1.03500e-02 2.87895e-03 ADIIS/DIIS @DF-RKS iter 3: -878.98512615475465 -9.29449e-01 7.46604e-04 ADIIS/DIIS @DF-RKS iter 4: -879.03717723343379 -5.20511e-02 3.41585e-04 ADIIS/DIIS @DF-RKS iter 5: -879.04910669458184 -1.19295e-02 1.09348e-04 ADIIS/DIIS @DF-RKS iter 6: -879.05026111961638 -1.15443e-03 4.33290e-05 DIIS @DF-RKS iter 7: -879.05044757238170 -1.86453e-04 1.64936e-05 DIIS @DF-RKS iter 8: -879.05048221546326 -3.46431e-05 2.17144e-06 DIIS @DF-RKS iter 9: -879.05048270612565 -4.90662e-07 1.04311e-06 DIIS @DF-RKS iter 10: -879.05048281341783 -1.07292e-07 2.30648e-07 DIIS @DF-RKS iter 11: -879.05048281705410 -3.63627e-09 1.45325e-07 DIIS @DF-RKS iter 12: -879.05048281952509 -2.47098e-09 2.74947e-08 DIIS @DF-RKS iter 13: -879.05048281958830 -6.32099e-11 1.38189e-08 DIIS @DF-RKS iter 14: -879.05048281960865 -2.03499e-11 5.15013e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001535696 ; deviation = 1.536e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.308070 2A -14.308070 3A -10.217579 4A -10.217579 5A -10.212123 6A -10.212123 7A -10.198477 8A -10.198477 9A -10.193406 10A -10.193402 11A -10.192789 12A -10.192773 13A -10.192168 14A -10.192167 15A -10.188180 16A -10.188179 17A -10.187635 18A -10.187635 19A -10.186084 20A -10.186074 21A -10.181294 22A -10.181292 23A -0.943344 24A -0.942569 25A -0.896214 26A -0.859420 27A -0.823323 28A -0.817777 29A -0.800538 30A -0.789892 31A -0.764360 32A -0.752012 33A -0.703779 34A -0.699339 35A -0.653383 36A -0.642055 37A -0.625189 38A -0.613276 39A -0.612045 40A -0.597915 41A -0.541823 42A -0.538460 43A -0.534288 44A -0.508181 45A -0.506726 46A -0.480418 47A -0.472981 48A -0.465153 49A -0.463649 50A -0.451604 51A -0.432878 52A -0.430890 53A -0.429274 54A -0.421837 55A -0.419355 56A -0.416412 57A -0.413353 58A -0.406581 59A -0.390278 60A -0.382806 61A -0.378992 62A -0.355833 63A -0.348867 64A -0.347574 65A -0.326041 66A -0.315627 67A -0.296755 68A -0.285548 69A -0.260921 70A -0.253986 71A -0.253909 72A -0.239174 73A -0.182828 Virtual: 74A -0.115247 75A -0.066856 76A -0.028734 77A -0.021553 78A 0.007942 79A 0.012556 80A 0.019075 81A 0.042292 82A 0.045418 83A 0.055138 84A 0.062368 85A 0.072883 86A 0.072907 87A 0.079695 88A 0.088842 89A 0.100365 90A 0.111057 91A 0.114523 92A 0.133881 93A 0.141856 94A 0.158273 95A 0.180315 96A 0.187256 97A 0.192558 98A 0.201441 99A 0.207977 100A 0.234073 101A 0.248409 102A 0.250361 103A 0.259827 104A 0.267174 105A 0.271032 106A 0.275088 107A 0.282033 108A 0.293208 109A 0.297646 110A 0.300643 111A 0.312044 112A 0.315381 113A 0.338028 114A 0.342597 115A 0.352013 116A 0.357749 117A 0.359173 118A 0.365251 119A 0.367211 120A 0.369532 121A 0.381260 122A 0.384391 123A 0.385490 124A 0.386081 125A 0.398372 126A 0.404467 127A 0.409958 128A 0.412423 129A 0.416597 130A 0.425718 131A 0.425880 132A 0.426956 133A 0.428454 134A 0.440557 135A 0.446677 136A 0.449668 137A 0.450302 138A 0.450576 139A 0.465166 140A 0.467003 141A 0.470008 142A 0.472384 143A 0.483073 144A 0.487106 145A 0.492690 146A 0.493012 147A 0.503175 148A 0.515963 149A 0.522894 150A 0.529659 151A 0.539122 152A 0.539601 153A 0.545545 154A 0.545791 155A 0.574650 156A 0.580783 157A 0.584697 158A 0.596763 159A 0.599388 160A 0.604929 161A 0.609214 162A 0.612117 163A 0.613453 164A 0.624485 165A 0.630695 166A 0.636076 167A 0.644963 168A 0.653428 169A 0.655831 170A 0.667870 171A 0.670609 172A 0.681012 173A 0.706234 174A 0.707459 175A 0.710776 176A 0.715031 177A 0.725356 178A 0.734590 179A 0.754291 180A 0.760634 181A 0.764665 182A 0.765528 183A 0.772146 184A 0.781670 185A 0.790336 186A 0.791028 187A 0.792306 188A 0.801690 189A 0.803866 190A 0.835647 191A 0.837689 192A 0.841765 193A 0.850680 194A 0.859818 195A 0.878636 196A 0.882401 197A 0.896099 198A 0.908583 199A 0.931579 200A 0.936120 201A 0.939505 202A 0.947514 203A 0.955499 204A 0.963644 205A 0.986783 206A 0.989985 207A 0.995649 208A 1.000507 209A 1.008210 210A 1.020755 211A 1.029652 212A 1.035166 213A 1.048086 214A 1.049401 215A 1.052424 216A 1.057574 217A 1.065912 218A 1.075383 219A 1.079759 220A 1.099050 221A 1.099101 222A 1.108640 223A 1.115333 224A 1.156900 225A 1.156928 226A 1.165594 227A 1.172041 228A 1.176047 229A 1.185601 230A 1.188828 231A 1.220024 232A 1.224675 233A 1.229883 234A 1.274482 235A 1.282847 236A 1.283949 237A 1.284525 238A 1.302487 239A 1.321225 240A 1.344563 241A 1.383737 242A 1.399333 243A 1.400651 244A 1.403103 245A 1.425444 246A 1.433311 247A 1.443629 248A 1.446092 249A 1.460668 250A 1.462159 251A 1.473822 252A 1.489805 253A 1.490414 254A 1.506631 255A 1.516028 256A 1.521950 257A 1.531911 258A 1.541577 259A 1.544707 260A 1.555283 261A 1.563577 262A 1.563953 263A 1.567405 264A 1.580228 265A 1.583473 266A 1.586437 267A 1.607567 268A 1.614280 269A 1.615351 270A 1.635022 271A 1.668469 272A 1.686264 273A 1.702104 274A 1.719535 275A 1.721747 276A 1.724679 277A 1.724718 278A 1.730730 279A 1.737736 280A 1.749079 281A 1.770563 282A 1.774399 283A 1.775003 284A 1.794967 285A 1.807490 286A 1.812045 287A 1.813423 288A 1.818560 289A 1.831622 290A 1.847193 291A 1.873098 292A 1.876905 293A 1.877299 294A 1.889460 295A 1.889615 296A 1.898705 297A 1.899279 298A 1.908556 299A 1.910641 300A 1.916456 301A 1.928394 302A 1.958888 303A 1.964417 304A 1.968403 305A 1.993995 306A 2.002544 307A 2.005269 308A 2.012354 309A 2.017591 310A 2.036404 311A 2.042307 312A 2.076230 313A 2.082810 314A 2.087567 315A 2.112164 316A 2.120023 317A 2.127563 318A 2.130923 319A 2.169672 320A 2.188814 321A 2.197870 322A 2.200720 323A 2.213159 324A 2.236137 325A 2.237322 326A 2.245020 327A 2.245478 328A 2.260361 329A 2.277405 330A 2.289316 331A 2.335492 332A 2.336838 333A 2.340970 334A 2.342742 335A 2.346921 336A 2.355686 337A 2.441010 338A 2.444423 339A 2.453861 340A 2.472337 341A 2.481570 342A 2.506078 343A 2.520997 344A 2.535926 345A 2.541738 346A 2.545169 347A 2.564858 348A 2.571426 349A 2.583271 350A 2.585769 351A 2.587282 352A 2.595279 353A 2.600589 354A 2.611592 355A 2.614040 356A 2.630654 357A 2.631045 358A 2.632348 359A 2.645945 360A 2.652814 361A 2.656274 362A 2.659756 363A 2.670022 364A 2.686869 365A 2.696972 366A 2.702248 367A 2.710223 368A 2.725782 369A 2.732863 370A 2.744622 371A 2.754423 372A 2.758752 373A 2.760060 374A 2.763399 375A 2.763506 376A 2.781989 377A 2.810461 378A 2.820801 379A 2.830697 380A 2.840937 381A 2.849923 382A 2.863799 383A 2.877318 384A 2.898268 385A 2.908952 386A 2.944601 387A 2.947740 388A 2.953516 389A 2.969276 390A 2.998900 391A 3.013232 392A 3.027816 393A 3.030948 394A 3.068807 395A 3.070958 396A 3.183425 397A 3.183967 398A 3.198893 399A 3.216349 400A 3.238293 401A 3.273826 402A 3.325518 403A 3.328036 404A 3.350678 405A 3.352797 406A 3.357683 407A 3.368459 408A 3.373741 409A 3.389240 410A 3.411849 411A 3.425493 412A 3.430081 413A 3.435193 414A 3.488555 415A 3.506186 416A 3.546418 417A 3.582713 418A 3.598361 419A 3.612901 420A 3.636405 421A 3.677695 422A 3.694538 423A 3.695636 424A 3.704768 425A 3.844608 426A 3.844619 427A 3.909855 428A 3.912036 429A 4.001326 430A 4.001419 431A 4.111840 432A 4.122447 433A 4.172640 434A 4.195980 435A 4.209883 436A 4.226662 437A 4.336296 438A 4.336975 439A 4.363817 440A 4.498517 441A 4.646436 442A 4.829339 443A 4.844924 444A 4.850772 445A 5.245539 446A 5.246863 447A 23.415639 448A 23.599338 449A 23.723418 450A 23.807757 451A 23.862097 452A 23.891549 453A 23.904861 454A 23.943298 455A 23.967960 456A 23.985986 457A 24.014533 458A 24.038023 459A 24.057596 460A 24.079631 461A 24.083272 462A 24.091305 463A 24.102389 464A 24.124463 465A 24.143993 466A 24.153224 467A 35.615289 468A 35.618661 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.05048281960865 => Energetics <= Nuclear Repulsion Energy = 1511.1240739565621425 One-Electron Energy = -4188.3737014267844643 Two-Electron Energy = 1901.0678369337247204 DFT Exchange-Correlation Energy = -102.8686922831107609 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0504828196085327 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000019 0.0000022 0.0000003 Dipole Y : -0.0000262 0.0000385 0.0000123 Dipole Z : 0.0001215 -0.0001110 0.0000105 Magnitude : 0.0000162 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:04:51 2023 Module time: user time = 198.66 seconds = 3.31 minutes system time = 3.27 seconds = 0.05 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 10798.39 seconds = 179.97 minutes system time = 217.27 seconds = 3.62 minutes total time = 2882 seconds = 48.03 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:04:51 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.079359884936 -0.392282339179 -0.387218852807 12.000000000000 C 6.079359976350 0.392280998632 0.387222296742 12.000000000000 C -4.905934337581 -1.110833791131 -0.625249214417 12.000000000000 C 4.905934017987 1.110830837786 0.625256714992 12.000000000000 C -5.999545587295 0.904310445003 0.126417059447 12.000000000000 C 5.999546197197 -0.904308982657 -0.126420652407 12.000000000000 C -2.466888312631 -1.221774594964 -0.575562197866 12.000000000000 C 2.466888121041 1.221774343313 0.575562663231 12.000000000000 C -0.033528283088 -1.306846169319 -0.515905993495 12.000000000000 C 0.033528167212 1.306847179222 0.515903143484 12.000000000000 C -2.399388683699 1.393162893536 0.456750975938 12.000000000000 C 2.399389092397 -1.393160835713 -0.456755977197 12.000000000000 C -3.662692008829 -0.526726205423 -0.347639435936 12.000000000000 C 3.662691775057 0.526725312420 0.347641301372 12.000000000000 C -1.233112218552 -0.615620163428 -0.289633170290 12.000000000000 C 1.233112095340 0.615620807685 0.289631352648 12.000000000000 C -1.199176283021 0.701328588433 0.230264301669 12.000000000000 C 1.199176272787 -0.701327433558 -0.230267310466 12.000000000000 C -3.626416181286 0.786574791498 0.170911111022 12.000000000000 C 3.626416193806 -0.786574237712 -0.170912864567 12.000000000000 N -4.787615012559 1.460848734873 0.391974424651 14.003074004430 N 4.787615095840 -1.460846547397 -0.391980259727 14.003074004430 H -7.043378879026 -0.836393819610 -0.599009695908 1.007825032230 H 7.043378655601 0.836390086375 0.599019265086 1.007825032230 H -4.969544235169 -2.116370666894 -1.023650996983 1.007825032230 H 4.969543855531 2.116365761682 1.023663901357 1.007825032230 H -6.902822022068 1.469133268943 0.314256287103 1.007825032230 H 6.902822488458 -1.469131355380 -0.314260317325 1.007825032230 H -2.496627950749 -2.230317313943 -0.973852796311 1.007825032230 H 2.496627747268 2.230316619261 0.973854872693 1.007825032230 H -0.059234668061 -2.315652602967 -0.914146036798 1.007825032230 H 0.059234386874 2.315653356948 0.914143432231 1.007825032230 H -2.383440259461 2.401758016531 0.854533127148 1.007825032230 H 2.383440669266 -2.401754982866 -0.854540458313 1.007825032230 Nuclear repulsion = 1511.124073956562142 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 698882 Total Blocks = 5116 Max Points = 256 Max Functions = 292 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013931770180 0.029149170696 0.010945019029 2 0.013931993815 -0.029149013297 -0.010945488205 3 0.038897049564 -0.008764295164 -0.001961941810 4 -0.038896974882 0.008764169689 0.001962270397 5 -0.059546908379 -0.014778189816 -0.008099510732 6 0.059547400505 0.014778166504 0.008099358258 7 0.010417185915 -0.006575712762 -0.002190701958 8 -0.010417193317 0.006575685460 0.002190535206 9 -0.000047450231 -0.006447630918 -0.002540869110 10 0.000047056838 0.006447640786 0.002540826241 11 0.010869155995 0.001240356956 0.000904281811 12 -0.010868592678 -0.001240274555 -0.000904523335 13 -0.023390879383 0.030943623247 0.011289633043 14 0.023390797317 -0.030943781861 -0.011289888402 15 -0.004067052453 0.032753305587 0.012742171414 16 0.004066972418 -0.032753624274 -0.012742274159 17 -0.003172702815 -0.030825679443 -0.012260221824 18 0.003172693597 0.030825489680 0.012260261646 19 0.007458422992 -0.018424615046 -0.006969366116 20 -0.007458620279 0.018424060997 0.006969740341 21 0.047727681453 -0.011637238116 -0.002755325237 22 -0.047728170585 0.011637324892 0.002755232120 23 0.001182916590 0.000993792141 0.000436701941 24 -0.001182945160 -0.000993862678 -0.000436589267 25 -0.002021270724 0.000623941116 0.000168302590 26 0.002021308792 -0.000623707742 -0.000168237355 27 -0.002352339537 -0.006380273213 -0.002602424286 28 0.002352223315 0.006380333344 0.002602638867 29 -0.000504752443 -0.000201000430 -0.000098472448 30 0.000504759232 0.000201416198 0.000098631035 31 -0.000247973428 -0.000755207205 -0.000306866447 32 0.000247975837 0.000755400810 0.000306965816 33 0.001996948544 0.001066109275 0.000496289010 34 -0.001996946145 -0.001065880823 -0.000496158116 *** tstop() called on red465.cluster.local at Wed Feb 15 20:05:10 2023 Module time: user time = 67.05 seconds = 1.12 minutes system time = 1.57 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 10865.44 seconds = 181.09 minutes system time = 218.84 seconds = 3.65 minutes total time = 2901 seconds = 48.35 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.48832520 -0.74130618 -0.73173758 6.000000 12.000000 11.48832537 0.74130365 0.73174409 6.000000 12.000000 -9.27087229 -2.09917164 -1.18154978 6.000000 12.000000 9.27087168 2.09916606 1.18156395 6.000000 12.000000 -11.33749804 1.70889907 0.23889362 6.000000 12.000000 11.33749919 -1.70889631 -0.23890041 6.000000 12.000000 -4.66174329 -2.30881937 -1.08765492 6.000000 12.000000 4.66174293 2.30881890 1.08765580 6.000000 12.000000 -0.06335927 -2.46958135 -0.97492103 6.000000 12.000000 0.06335905 2.46958326 0.97491565 6.000000 12.000000 -4.53418748 2.63269632 0.86313425 6.000000 12.000000 4.53418825 -2.63269243 -0.86314370 6.000000 12.000000 -6.92148478 -0.99536827 -0.65694332 6.000000 12.000000 6.92148434 0.99536658 0.65694685 6.000000 12.000000 -2.33024438 -1.16335351 -0.54732737 6.000000 12.000000 2.33024414 1.16335472 0.54732393 6.000000 12.000000 -2.26611475 1.32531896 0.43513647 6.000000 12.000000 2.26611473 -1.32531677 -0.43514215 6.000000 12.000000 -6.85293340 1.48641093 0.32297519 6.000000 12.000000 6.85293342 -1.48640989 -0.32297851 7.000000 14.003074 -9.04728117 2.76060402 0.74072431 7.000000 14.003074 9.04728133 -2.76059989 -0.74073534 1.000000 1.007825 -13.31005708 -1.58055525 -1.13196427 1.000000 1.007825 13.31005666 1.58054820 1.13198235 1.000000 1.007825 -9.39107757 -3.99936094 -1.93442003 1.000000 1.007825 9.39107686 3.99935167 1.93444442 1.000000 1.007825 -13.04444311 2.77625952 0.59385832 1.000000 1.007825 13.04444400 -2.77625590 -0.59386593 1.000000 1.007825 -4.71794306 -4.21468890 -1.84031507 1.000000 1.007825 4.71794268 4.21468758 1.84031900 1.000000 1.007825 -0.11193730 -4.37594922 -1.72748565 1.000000 1.007825 0.11193677 4.37595065 1.72748073 1.000000 1.007825 -4.50404933 4.53866487 1.61483358 1.000000 1.007825 4.50405010 -4.53865914 -1.61484743 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.638793 1.396389 R(1,5) = 2.639769 1.396906 R(1,23) = 2.045294 1.082323 R(2,4) = 2.638793 1.396389 R(2,6) = 2.639769 1.396905 R(2,24) = 2.045294 1.082323 R(3,13) = 2.648248 1.401392 R(3,25) = 2.047433 1.083455 R(4,14) = 2.648248 1.401392 R(4,26) = 2.047433 1.083455 R(5,21) = 2.569632 1.359791 R(5,27) = 2.044241 1.081766 R(6,22) = 2.569634 1.359792 R(6,28) = 2.044240 1.081765 R(7,13) = 2.648981 1.401780 R(7,15) = 2.653287 1.404059 R(7,29) = 2.049877 1.084748 R(8,14) = 2.648981 1.401780 R(8,16) = 2.653287 1.404059 R(8,30) = 2.049877 1.084748 R(9,15) = 2.651007 1.402852 R(9,18) = 2.650878 1.402784 R(9,31) = 2.050110 1.084872 R(10,16) = 2.651007 1.402852 R(10,17) = 2.650877 1.402784 R(10,32) = 2.050110 1.084871 R(11,17) = 2.652654 1.403724 R(11,19) = 2.642409 1.398303 R(11,33) = 2.049067 1.084320 R(12,18) = 2.652654 1.403724 R(12,20) = 2.642408 1.398302 R(12,34) = 2.049067 1.084320 R(13,19) = 2.669114 1.412434 R(14,20) = 2.669114 1.412434 R(15,17) = 2.676348 1.416262 R(16,18) = 2.676348 1.416262 R(19,21) = 2.571623 1.360844 R(20,22) = 2.571623 1.360844 B(1,3,13) = 2.091222 119.818176 B(1,3,25) = 2.083938 119.400865 B(1,5,21) = 2.097427 120.173710 B(1,5,27) = 2.095289 120.051223 B(2,4,14) = 2.091222 119.818179 B(2,4,26) = 2.083938 119.400851 B(2,6,22) = 2.097427 120.173694 B(2,6,28) = 2.095289 120.051226 B(3,1,5) = 2.085516 119.491242 B(3,1,23) = 2.098988 120.263132 B(3,13,7) = 2.115209 121.192573 B(3,13,19) = 2.074946 118.885675 B(4,2,6) = 2.085516 119.491246 B(4,2,24) = 2.098988 120.263136 B(4,14,8) = 2.115209 121.192567 B(4,14,20) = 2.074946 118.885673 B(5,1,23) = 2.098682 120.245625 B(5,21,19) = 2.124677 121.735013 B(6,2,24) = 2.098682 120.245618 B(6,22,20) = 2.124677 121.735019 B(7,13,19) = 2.093029 119.921753 B(7,15,9) = 2.101142 120.386576 B(7,15,17) = 2.091227 119.818487 B(8,14,20) = 2.093030 119.921760 B(8,16,10) = 2.101142 120.386578 B(8,16,18) = 2.091227 119.818484 B(9,15,17) = 2.090816 119.794937 B(9,18,12) = 2.101055 120.381573 B(9,18,16) = 2.091154 119.814281 B(10,16,18) = 2.090816 119.794938 B(10,17,11) = 2.101055 120.381563 B(10,17,15) = 2.091154 119.814282 B(11,17,15) = 2.090977 119.804155 B(11,19,13) = 2.095484 120.062377 B(11,19,21) = 2.095118 120.041440 B(12,18,16) = 2.090977 119.804146 B(12,20,14) = 2.095484 120.062370 B(12,20,22) = 2.095118 120.041441 B(13,3,25) = 2.108025 120.780959 B(13,7,15) = 2.097206 120.161027 B(13,7,29) = 2.091295 119.822362 B(13,19,21) = 2.092583 119.896183 B(14,4,26) = 2.108026 120.780969 B(14,8,16) = 2.097206 120.161025 B(14,8,30) = 2.091295 119.822363 B(14,20,22) = 2.092583 119.896189 B(15,7,29) = 2.094685 120.016610 B(15,9,18) = 2.101215 120.390780 B(15,9,31) = 2.091083 119.810208 B(16,8,30) = 2.094685 120.016612 B(16,10,17) = 2.101216 120.390783 B(16,10,32) = 2.091083 119.810214 B(17,10,32) = 2.090887 119.799004 B(17,11,19) = 2.098448 120.232201 B(17,11,33) = 2.100238 120.334774 B(18,9,31) = 2.090887 119.799012 B(18,12,20) = 2.098448 120.232214 B(18,12,34) = 2.100238 120.334758 B(19,11,33) = 2.084500 119.433026 B(20,12,34) = 2.084500 119.433028 B(21,5,27) = 2.090469 119.775067 B(22,6,28) = 2.090470 119.775080 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.39639 -0.20759 -0.02682 1.36957 R(1,5) 1.39691 0.18737 0.02263 1.41953 R(1,23) 1.08232 0.01276 0.00210 1.08442 R(2,4) 1.39639 -0.20759 -0.02682 1.36957 R(2,6) 1.39691 0.18737 0.02263 1.41953 R(2,24) 1.08232 0.01276 0.00210 1.08442 R(3,13) 1.40139 0.10502 0.01566 1.41706 R(3,25) 1.08345 0.00433 0.00072 1.08417 R(4,14) 1.40139 0.10502 0.01566 1.41706 R(4,26) 1.08346 0.00433 0.00071 1.08417 R(5,21) 1.35979 -0.38157 -0.04507 1.31472 R(5,27) 1.08177 0.01497 0.00246 1.08422 R(6,22) 1.35979 -0.38158 -0.04507 1.31472 R(6,28) 1.08177 0.01497 0.00246 1.08422 R(7,13) 1.40178 -0.03461 -0.00450 1.39728 R(7,15) 1.40406 0.05224 0.00704 1.41110 R(7,29) 1.08475 -0.00194 -0.00032 1.08443 R(8,14) 1.40178 -0.03461 -0.00450 1.39728 R(8,16) 1.40406 0.05224 0.00704 1.41110 R(8,30) 1.08475 -0.00194 -0.00032 1.08443 R(9,15) 1.40285 0.01975 0.00262 1.40547 R(9,18) 1.40278 0.01700 0.00225 1.40504 R(9,31) 1.08487 -0.00676 -0.00112 1.08375 R(10,16) 1.40285 0.01975 0.00262 1.40547 R(10,17) 1.40278 0.01701 0.00225 1.40504 R(10,32) 1.08487 -0.00676 -0.00112 1.08375 R(11,17) 1.40372 0.06404 0.00844 1.41217 R(11,19) 1.39830 -0.04470 -0.00592 1.39238 R(11,33) 1.08432 -0.00993 -0.00164 1.08268 R(12,18) 1.40372 0.06404 0.00844 1.41217 R(12,20) 1.39830 -0.04469 -0.00592 1.39238 R(12,34) 1.08432 -0.00992 -0.00164 1.08268 R(13,19) 1.41243 0.24109 0.03474 1.44717 R(14,20) 1.41243 0.24109 0.03474 1.44717 R(15,17) 1.41626 0.24499 0.03397 1.45024 R(16,18) 1.41626 0.24499 0.03397 1.45024 R(19,21) 1.36084 0.03266 0.00360 1.36444 R(20,22) 1.36084 0.03266 0.00360 1.36444 B(1,3,13) 119.81818 -0.00040 -0.81624 119.00194 B(1,3,25) 119.40086 0.00036 1.03311 120.43398 B(1,5,21) 120.17371 0.00164 4.10329 124.27700 B(1,5,27) 120.05122 -0.00027 0.08390 120.13512 B(2,4,14) 119.81818 -0.00040 -0.81624 119.00194 B(2,4,26) 119.40085 0.00036 1.03312 120.43397 B(2,6,22) 120.17369 0.00164 4.10330 124.27700 B(2,6,28) 120.05123 -0.00027 0.08391 120.13513 B(3,1,5) 119.49124 0.00004 -0.28621 119.20504 B(3,1,23) 120.26313 -0.00005 0.01122 120.27436 B(3,13,7) 121.19257 0.00061 1.23792 122.43050 B(3,13,19) 118.88567 -0.00076 -1.36008 117.52560 B(4,2,6) 119.49125 0.00004 -0.28620 119.20504 B(4,2,24) 120.26314 -0.00005 0.01122 120.27435 B(4,14,8) 121.19257 0.00061 1.23792 122.43049 B(4,14,20) 118.88567 -0.00076 -1.36008 117.52559 B(5,1,23) 120.24563 0.00002 0.27498 120.52061 B(5,21,19) 121.73501 -0.00127 -3.91381 117.82121 B(6,2,24) 120.24562 0.00002 0.27498 120.52060 B(6,22,20) 121.73502 -0.00127 -3.91383 117.82119 B(7,13,19) 119.92175 0.00015 0.12215 120.04391 B(7,15,9) 120.38658 0.00045 1.17067 121.55725 B(7,15,17) 119.81849 -0.00032 -0.76911 119.04938 B(8,14,20) 119.92176 0.00015 0.12216 120.04392 B(8,16,10) 120.38658 0.00045 1.17070 121.55728 B(8,16,18) 119.81848 -0.00032 -0.76913 119.04936 B(9,15,17) 119.79494 -0.00013 -0.40156 119.39337 B(9,18,12) 120.38157 0.00037 0.97754 121.35912 B(9,18,16) 119.81428 -0.00024 -0.68808 119.12620 B(10,16,18) 119.79494 -0.00013 -0.40157 119.39336 B(10,17,11) 120.38156 0.00037 0.97760 121.35916 B(10,17,15) 119.81428 -0.00024 -0.68811 119.12618 B(11,17,15) 119.80415 -0.00013 -0.28949 119.51466 B(11,19,13) 120.06238 -0.00019 -0.62209 119.44029 B(11,19,21) 120.04144 -0.00056 -1.65095 118.39049 B(12,18,16) 119.80415 -0.00013 -0.28946 119.51468 B(12,20,14) 120.06237 -0.00019 -0.62209 119.44028 B(12,20,22) 120.04144 -0.00056 -1.65095 118.39049 B(13,3,25) 120.78096 0.00004 -0.21687 120.56409 B(13,7,15) 120.16103 0.00021 0.71262 120.87365 B(13,7,29) 119.82236 -0.00007 -0.20416 119.61820 B(13,19,21) 119.89618 0.00075 2.27304 122.16922 B(14,4,26) 120.78097 0.00004 -0.21688 120.56409 B(14,8,16) 120.16102 0.00021 0.71264 120.87366 B(14,8,30) 119.82236 -0.00007 -0.20417 119.61819 B(14,20,22) 119.89619 0.00075 2.27305 122.16924 B(15,7,29) 120.01661 -0.00014 -0.50846 119.50815 B(15,9,18) 120.39078 0.00037 1.08965 121.48043 B(15,9,31) 119.81021 -0.00017 -0.47474 119.33546 B(16,8,30) 120.01661 -0.00014 -0.50847 119.50814 B(16,10,17) 120.39078 0.00037 1.08967 121.48045 B(16,10,32) 119.81021 -0.00017 -0.47475 119.33546 B(17,10,32) 119.79900 -0.00021 -0.61492 119.18409 B(17,11,19) 120.23220 0.00028 0.84591 121.07811 B(17,11,33) 120.33477 0.00002 0.17940 120.51417 B(18,9,31) 119.79901 -0.00021 -0.61491 119.18410 B(18,12,20) 120.23221 0.00028 0.84589 121.07810 B(18,12,34) 120.33476 0.00002 0.17941 120.51417 B(19,11,33) 119.43303 -0.00029 -1.02531 118.40771 B(20,12,34) 119.43303 -0.00029 -1.02530 118.40773 B(21,5,27) 119.77507 -0.00137 -4.18719 115.58788 B(22,6,28) 119.77508 -0.00137 -4.18721 115.58787 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,27) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 -0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,13) 0.00000 0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,19,21) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 -0.00000 0.00000 180.00000 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) 0.00000 -0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 0.00000 0.00000 D(15,9,18,16) 0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 0.00000 0.00000 180.00000 D(21,19,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,5,27) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 1 -879.05048282 -8.79e+02 o 4.63e-02 8.45e-03 8.52e-02 2.11e-02 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0719359169 -0.4024800028 -0.3909504416 C 6.0719356818 0.4024789425 0.3909519543 C -4.9416716192 -1.1359136807 -0.6364972316 C 4.9416714784 1.1359127394 0.6364986837 C -5.9451897640 0.9113970744 0.1312918883 C 5.9451896517 -0.9113974870 -0.1312918065 C -2.4779873804 -1.2440163575 -0.5847466412 C 2.4779877048 1.2440160509 0.5847477800 C -0.0217376932 -1.3133295425 -0.5180066686 C 0.0217380889 1.3133304151 0.5180064580 C -2.4325604836 1.3892815039 0.4539541680 C 2.4325602104 -1.3892807561 -0.4539550352 C -3.6761520921 -0.5606750402 -0.3615258050 C 3.6761520780 0.5606747070 0.3615263638 C -1.2354485286 -0.6393056398 -0.2990494868 C 1.2354488058 0.6393065128 0.2990496241 C -1.2145714821 0.7096626603 0.2329579307 C 1.2145715615 -0.7096615046 -0.2329581806 C -3.6544845020 0.7854207361 0.1693793011 C 3.6544844698 -0.7854201194 -0.1693809117 N -4.7977198038 1.4923052381 0.4039752149 N 4.7977196071 -1.4923050026 -0.4039769119 H -7.0509544282 -0.8224169600 -0.5937981575 H 7.0509542074 0.8224158804 0.5937995331 H -5.0153069212 -2.1413934875 -1.0352618748 H 5.0153069119 2.1413917727 1.0352648231 H -6.8299315722 1.5053410129 0.3313063286 H 6.8299314532 -1.5053399860 -0.3313102344 H -2.5022745029 -2.2524578818 -0.9827888573 H 2.5022752536 2.2524569036 0.9827905040 H -0.0384335156 -2.3213739665 -0.9156022339 H 0.0384338956 2.3213744025 0.9156019119 H -2.4358491170 2.3967028429 0.8505388879 H 2.4358482633 -2.3967019804 -0.8505408770 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.071935916950 -0.402480002824 -0.390950441565 C 6.071935681759 0.402478942528 0.390951954280 C -4.941671619250 -1.135913680677 -0.636497231590 C 4.941671478371 1.135912739429 0.636498683710 C -5.945189763959 0.911397074424 0.131291888323 C 5.945189651687 -0.911397487007 -0.131291806477 C -2.477987380437 -1.244016357548 -0.584746641165 C 2.477987704823 1.244016050948 0.584747779977 C -0.021737693218 -1.313329542540 -0.518006668600 C 0.021738088909 1.313330415053 0.518006458025 C -2.432560483591 1.389281503881 0.453954168047 C 2.432560210386 -1.389280756150 -0.453955035168 C -3.676152092080 -0.560675040237 -0.361525805000 C 3.676152078039 0.560674707043 0.361526363775 C -1.235448528591 -0.639305639791 -0.299049486844 C 1.235448805762 0.639306512788 0.299049624093 C -1.214571482096 0.709662660300 0.232957930678 C 1.214571561482 -0.709661504648 -0.232958180603 C -3.654484501980 0.785420736126 0.169379301059 C 3.654484469821 -0.785420119385 -0.169380911686 N -4.797719803820 1.492305238077 0.403975214942 N 4.797719607063 -1.492305002635 -0.403976911878 H -7.050954428181 -0.822416959991 -0.593798157492 H 7.050954207370 0.822415880403 0.593799533115 H -5.015306921174 -2.141393487530 -1.035261874780 H 5.015306911850 2.141391772672 1.035264823057 H -6.829931572215 1.505341012944 0.331306328630 H 6.829931453200 -1.505339985960 -0.331310234392 H -2.502274502852 -2.252457881815 -0.982788857339 H 2.502275253639 2.252456903596 0.982790503959 H -0.038433515607 -2.321373966520 -0.915602233890 H 0.038433895578 2.321374402535 0.915601911942 H -2.435849117044 2.396702842934 0.850538887860 H 2.435848263304 -2.396701980423 -0.850540877002 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:05:12 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935916950 -0.402480002824 -0.390950441565 12.000000000000 C 6.071935681759 0.402478942528 0.390951954280 12.000000000000 C -4.941671619250 -1.135913680677 -0.636497231590 12.000000000000 C 4.941671478371 1.135912739429 0.636498683710 12.000000000000 C -5.945189763959 0.911397074424 0.131291888323 12.000000000000 C 5.945189651687 -0.911397487007 -0.131291806477 12.000000000000 C -2.477987380437 -1.244016357548 -0.584746641165 12.000000000000 C 2.477987704823 1.244016050948 0.584747779977 12.000000000000 C -0.021737693218 -1.313329542540 -0.518006668600 12.000000000000 C 0.021738088909 1.313330415053 0.518006458025 12.000000000000 C -2.432560483591 1.389281503881 0.453954168047 12.000000000000 C 2.432560210386 -1.389280756150 -0.453955035168 12.000000000000 C -3.676152092080 -0.560675040237 -0.361525805000 12.000000000000 C 3.676152078039 0.560674707043 0.361526363775 12.000000000000 C -1.235448528591 -0.639305639791 -0.299049486844 12.000000000000 C 1.235448805762 0.639306512788 0.299049624093 12.000000000000 C -1.214571482096 0.709662660300 0.232957930678 12.000000000000 C 1.214571561482 -0.709661504648 -0.232958180603 12.000000000000 C -3.654484501980 0.785420736126 0.169379301059 12.000000000000 C 3.654484469821 -0.785420119385 -0.169380911686 12.000000000000 N -4.797719803820 1.492305238077 0.403975214942 14.003074004430 N 4.797719607063 -1.492305002635 -0.403976911878 14.003074004430 H -7.050954428181 -0.822416959991 -0.593798157492 1.007825032230 H 7.050954207370 0.822415880403 0.593799533115 1.007825032230 H -5.015306921174 -2.141393487530 -1.035261874780 1.007825032230 H 5.015306911850 2.141391772672 1.035264823057 1.007825032230 H -6.829931572215 1.505341012944 0.331306328630 1.007825032230 H 6.829931453200 -1.505339985960 -0.331310234392 1.007825032230 H -2.502274502852 -2.252457881815 -0.982788857339 1.007825032230 H 2.502275253639 2.252456903596 0.982790503959 1.007825032230 H -0.038433515607 -2.321373966520 -0.915602233890 1.007825032230 H 0.038433895578 2.321374402535 0.915601911942 1.007825032230 H -2.435849117044 2.396702842934 0.850538887860 1.007825032230 H 2.435848263304 -2.396701980423 -0.850540877002 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00397 C = 0.00364 [cm^-1] Rotational constants: A = 1332.26949 B = 118.97216 C = 109.21888 [MHz] Nuclear repulsion = 1506.666245315064771 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699006 Total Blocks = 5116 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.275 GiB; user supplied 2.275 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2329 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.9924 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.493 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5778056528E-05. Reciprocal condition number of the overlap matrix is 8.2336430899E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.04829263118881 -8.79048e+02 6.61740e-04 @DF-RKS iter 1: -879.06563134787052 -1.73387e-02 1.73012e-04 ADIIS/DIIS @DF-RKS iter 2: -879.05606276333265 9.56858e-03 3.35981e-04 ADIIS/DIIS @DF-RKS iter 3: -879.06917025546363 -1.31075e-02 3.62328e-05 DIIS @DF-RKS iter 4: -879.06928612364300 -1.15868e-04 1.57406e-05 DIIS @DF-RKS iter 5: -879.06931592402577 -2.98004e-05 3.94021e-06 DIIS @DF-RKS iter 6: -879.06931746361113 -1.53959e-06 2.00294e-06 DIIS @DF-RKS iter 7: -879.06931793521858 -4.71607e-07 6.53223e-07 DIIS @DF-RKS iter 8: -879.06931798375854 -4.85400e-08 1.92911e-07 DIIS @DF-RKS iter 9: -879.06931798835171 -4.59318e-09 7.74469e-08 DIIS @DF-RKS iter 10: -879.06931798902292 -6.71207e-10 1.81167e-08 DIIS @DF-RKS iter 11: -879.06931798905464 -3.17186e-11 8.36902e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001686917 ; deviation = 1.687e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.309879 2A -14.309878 3A -10.214748 4A -10.214748 5A -10.213174 6A -10.213173 7A -10.198594 8A -10.198593 9A -10.196861 10A -10.196853 11A -10.196737 12A -10.196737 13A -10.196082 14A -10.196072 15A -10.189250 16A -10.189248 17A -10.188315 18A -10.188315 19A -10.186649 20A -10.186638 21A -10.180907 22A -10.180905 23A -0.951777 24A -0.951487 25A -0.890466 26A -0.856840 27A -0.826539 28A -0.819602 29A -0.798050 30A -0.790743 31A -0.756897 32A -0.754594 33A -0.709021 34A -0.692326 35A -0.648219 36A -0.645890 37A -0.620413 38A -0.608938 39A -0.608593 40A -0.600466 41A -0.542869 42A -0.537072 43A -0.534303 44A -0.509084 45A -0.504753 46A -0.480373 47A -0.470000 48A -0.463151 49A -0.461574 50A -0.451427 51A -0.430107 52A -0.428982 53A -0.428320 54A -0.421684 55A -0.419790 56A -0.417258 57A -0.410492 58A -0.407635 59A -0.390039 60A -0.384597 61A -0.373666 62A -0.353003 63A -0.347734 64A -0.347571 65A -0.327562 66A -0.320733 67A -0.294135 68A -0.289923 69A -0.263364 70A -0.263327 71A -0.254153 72A -0.243451 73A -0.187093 Virtual: 74A -0.110376 75A -0.062135 76A -0.034040 77A -0.019072 78A 0.008806 79A 0.012875 80A 0.022440 81A 0.042202 82A 0.045114 83A 0.055051 84A 0.063025 85A 0.072437 86A 0.073447 87A 0.080543 88A 0.089342 89A 0.101215 90A 0.110610 91A 0.113984 92A 0.131329 93A 0.140055 94A 0.156782 95A 0.175549 96A 0.181218 97A 0.189069 98A 0.206677 99A 0.213096 100A 0.229451 101A 0.244846 102A 0.245540 103A 0.259454 104A 0.263241 105A 0.268941 106A 0.272609 107A 0.281604 108A 0.286909 109A 0.294569 110A 0.297413 111A 0.310726 112A 0.317001 113A 0.336250 114A 0.342633 115A 0.358180 116A 0.358407 117A 0.361500 118A 0.366176 119A 0.368194 120A 0.369207 121A 0.380177 122A 0.380244 123A 0.383474 124A 0.386166 125A 0.398623 126A 0.403855 127A 0.410757 128A 0.413462 129A 0.413922 130A 0.422717 131A 0.425086 132A 0.425490 133A 0.431490 134A 0.438990 135A 0.447609 136A 0.448485 137A 0.448610 138A 0.449842 139A 0.463648 140A 0.464830 141A 0.468678 142A 0.473511 143A 0.482316 144A 0.484643 145A 0.487096 146A 0.494738 147A 0.503570 148A 0.516762 149A 0.526300 150A 0.533182 151A 0.538584 152A 0.539127 153A 0.540640 154A 0.549190 155A 0.565429 156A 0.581349 157A 0.585698 158A 0.594057 159A 0.595280 160A 0.604392 161A 0.605639 162A 0.609084 163A 0.611878 164A 0.624254 165A 0.625932 166A 0.631116 167A 0.644033 168A 0.647760 169A 0.655029 170A 0.666260 171A 0.669950 172A 0.680405 173A 0.695147 174A 0.705395 175A 0.706023 176A 0.717901 177A 0.721258 178A 0.736788 179A 0.757695 180A 0.759117 181A 0.760180 182A 0.762562 183A 0.767299 184A 0.777586 185A 0.789955 186A 0.791995 187A 0.792321 188A 0.796333 189A 0.798176 190A 0.831890 191A 0.839335 192A 0.840933 193A 0.848084 194A 0.861645 195A 0.875501 196A 0.883287 197A 0.893725 198A 0.903972 199A 0.928231 200A 0.934671 201A 0.940340 202A 0.949340 203A 0.957383 204A 0.960321 205A 0.986038 206A 0.988596 207A 0.991286 208A 1.000823 209A 1.009394 210A 1.021221 211A 1.031642 212A 1.035781 213A 1.044807 214A 1.049849 215A 1.056019 216A 1.059555 217A 1.070960 218A 1.074621 219A 1.077159 220A 1.100037 221A 1.101183 222A 1.107372 223A 1.111147 224A 1.146419 225A 1.154179 226A 1.171331 227A 1.172627 228A 1.176668 229A 1.179531 230A 1.184529 231A 1.213695 232A 1.221448 233A 1.224738 234A 1.266247 235A 1.267445 236A 1.277267 237A 1.290865 238A 1.305954 239A 1.325195 240A 1.346697 241A 1.374779 242A 1.386685 243A 1.397725 244A 1.399858 245A 1.428259 246A 1.434954 247A 1.436831 248A 1.441712 249A 1.453270 250A 1.467387 251A 1.482528 252A 1.484560 253A 1.485329 254A 1.503711 255A 1.510680 256A 1.514532 257A 1.529483 258A 1.534832 259A 1.539202 260A 1.554797 261A 1.558384 262A 1.559340 263A 1.561567 264A 1.580033 265A 1.586706 266A 1.586952 267A 1.599305 268A 1.614410 269A 1.616738 270A 1.634213 271A 1.659721 272A 1.684838 273A 1.709945 274A 1.715960 275A 1.718499 276A 1.722428 277A 1.725598 278A 1.728466 279A 1.730336 280A 1.742401 281A 1.756451 282A 1.760287 283A 1.768186 284A 1.786247 285A 1.801037 286A 1.809891 287A 1.819588 288A 1.820091 289A 1.828186 290A 1.841265 291A 1.862393 292A 1.864286 293A 1.870637 294A 1.884946 295A 1.885670 296A 1.896146 297A 1.902609 298A 1.904656 299A 1.909898 300A 1.914508 301A 1.921918 302A 1.954495 303A 1.960359 304A 1.972398 305A 1.984732 306A 1.993689 307A 2.001309 308A 2.003419 309A 2.005289 310A 2.038645 311A 2.042178 312A 2.080037 313A 2.080463 314A 2.083296 315A 2.116393 316A 2.119574 317A 2.124988 318A 2.126966 319A 2.173043 320A 2.182809 321A 2.203398 322A 2.203812 323A 2.209560 324A 2.228373 325A 2.236672 326A 2.241121 327A 2.247752 328A 2.255350 329A 2.277114 330A 2.284343 331A 2.329806 332A 2.339914 333A 2.341300 334A 2.349955 335A 2.372578 336A 2.378767 337A 2.433350 338A 2.440484 339A 2.449980 340A 2.464111 341A 2.470251 342A 2.508049 343A 2.519010 344A 2.538349 345A 2.540037 346A 2.547190 347A 2.564569 348A 2.566875 349A 2.571856 350A 2.583430 351A 2.590937 352A 2.593404 353A 2.599313 354A 2.611444 355A 2.614568 356A 2.625397 357A 2.630526 358A 2.639199 359A 2.645449 360A 2.649151 361A 2.652916 362A 2.658189 363A 2.662910 364A 2.685107 365A 2.691417 366A 2.703888 367A 2.709180 368A 2.718442 369A 2.732417 370A 2.738241 371A 2.750133 372A 2.753261 373A 2.754389 374A 2.761768 375A 2.765965 376A 2.791712 377A 2.807444 378A 2.809807 379A 2.841107 380A 2.848857 381A 2.859558 382A 2.859638 383A 2.889313 384A 2.899684 385A 2.905755 386A 2.939633 387A 2.946114 388A 2.950765 389A 2.964214 390A 2.974838 391A 3.013495 392A 3.021704 393A 3.024675 394A 3.056512 395A 3.059506 396A 3.153124 397A 3.158035 398A 3.170941 399A 3.198238 400A 3.217170 401A 3.244670 402A 3.298018 403A 3.303508 404A 3.336375 405A 3.341976 406A 3.345280 407A 3.352627 408A 3.380238 409A 3.385605 410A 3.412848 411A 3.413781 412A 3.440619 413A 3.446013 414A 3.476405 415A 3.479930 416A 3.543396 417A 3.551566 418A 3.583885 419A 3.606860 420A 3.610224 421A 3.659730 422A 3.670098 423A 3.699274 424A 3.700314 425A 3.848026 426A 3.848296 427A 3.879512 428A 3.883844 429A 3.997700 430A 3.997754 431A 4.111858 432A 4.125598 433A 4.175033 434A 4.194716 435A 4.211726 436A 4.216475 437A 4.350154 438A 4.384814 439A 4.407511 440A 4.515447 441A 4.658988 442A 4.795249 443A 4.820799 444A 4.822745 445A 5.227297 446A 5.230051 447A 23.425949 448A 23.607426 449A 23.728186 450A 23.780907 451A 23.817540 452A 23.843733 453A 23.898447 454A 23.912790 455A 23.962099 456A 23.968488 457A 23.982231 458A 23.985210 459A 24.061079 460A 24.077237 461A 24.079915 462A 24.097360 463A 24.114598 464A 24.123282 465A 24.149065 466A 24.149349 467A 35.643000 468A 35.645593 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.06931798905464 => Energetics <= Nuclear Repulsion Energy = 1506.6662453150647707 One-Electron Energy = -4179.4616678064649022 Two-Electron Energy = 1896.5642854335762877 DFT Exchange-Correlation Energy = -102.8381809312307951 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0693179890546389 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000001 0.0000003 0.0000002 Dipole Y : 0.0000044 0.0000141 0.0000185 Dipole Z : 0.0000085 -0.0000009 0.0000076 Magnitude : 0.0000200 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:05:55 2023 Module time: user time = 166.06 seconds = 2.77 minutes system time = 2.66 seconds = 0.04 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 11037.25 seconds = 183.95 minutes system time = 221.61 seconds = 3.69 minutes total time = 2946 seconds = 49.10 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:05:55 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.071935916950 -0.402480002824 -0.390950441565 12.000000000000 C 6.071935681759 0.402478942528 0.390951954280 12.000000000000 C -4.941671619250 -1.135913680677 -0.636497231590 12.000000000000 C 4.941671478371 1.135912739429 0.636498683710 12.000000000000 C -5.945189763959 0.911397074424 0.131291888323 12.000000000000 C 5.945189651687 -0.911397487007 -0.131291806477 12.000000000000 C -2.477987380437 -1.244016357548 -0.584746641165 12.000000000000 C 2.477987704823 1.244016050948 0.584747779977 12.000000000000 C -0.021737693218 -1.313329542540 -0.518006668600 12.000000000000 C 0.021738088909 1.313330415053 0.518006458025 12.000000000000 C -2.432560483591 1.389281503881 0.453954168047 12.000000000000 C 2.432560210386 -1.389280756150 -0.453955035168 12.000000000000 C -3.676152092080 -0.560675040237 -0.361525805000 12.000000000000 C 3.676152078039 0.560674707043 0.361526363775 12.000000000000 C -1.235448528591 -0.639305639791 -0.299049486844 12.000000000000 C 1.235448805762 0.639306512788 0.299049624093 12.000000000000 C -1.214571482096 0.709662660300 0.232957930678 12.000000000000 C 1.214571561482 -0.709661504648 -0.232958180603 12.000000000000 C -3.654484501980 0.785420736126 0.169379301059 12.000000000000 C 3.654484469821 -0.785420119385 -0.169380911686 12.000000000000 N -4.797719803820 1.492305238077 0.403975214942 14.003074004430 N 4.797719607063 -1.492305002635 -0.403976911878 14.003074004430 H -7.050954428181 -0.822416959991 -0.593798157492 1.007825032230 H 7.050954207370 0.822415880403 0.593799533115 1.007825032230 H -5.015306921174 -2.141393487530 -1.035261874780 1.007825032230 H 5.015306911850 2.141391772672 1.035264823057 1.007825032230 H -6.829931572215 1.505341012944 0.331306328630 1.007825032230 H 6.829931453200 -1.505339985960 -0.331310234392 1.007825032230 H -2.502274502852 -2.252457881815 -0.982788857339 1.007825032230 H 2.502275253639 2.252456903596 0.982790503959 1.007825032230 H -0.038433515607 -2.321373966520 -0.915602233890 1.007825032230 H 0.038433895578 2.321374402535 0.915601911942 1.007825032230 H -2.435849117044 2.396702842934 0.850538887860 1.007825032230 H 2.435848263304 -2.396701980423 -0.850540877002 1.007825032230 Nuclear repulsion = 1506.666245315064771 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699006 Total Blocks = 5116 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002154588722 0.011046097477 0.004267313897 2 0.002154542158 -0.011046134118 -0.004267287040 3 0.013043520570 -0.003799166991 -0.000996790408 4 -0.013043561024 0.003799219905 0.000996673897 5 -0.010166087997 -0.009697783801 -0.004207696724 6 0.010166132135 0.009697636616 0.004208073471 7 0.006407406598 -0.007516867585 -0.002714706416 8 -0.006407400845 0.007516914233 0.002714837254 9 0.000206170655 -0.006620109269 -0.002599016453 10 -0.000205998801 0.006620297170 0.002599085402 11 0.002648163501 0.005670872034 0.002334665503 12 -0.002648157457 -0.005670783542 -0.002334447549 13 -0.013478357152 0.007840164371 0.002571458248 14 0.013478367653 -0.007840279898 -0.002571410772 15 -0.003246461104 0.008134925544 0.003079130667 16 0.003246555361 -0.008135021535 -0.003079221753 17 -0.003099280665 -0.008133844383 -0.003321655728 18 0.003099223220 0.008133703913 0.003321595067 19 -0.010724035371 -0.001691813677 -0.001077130013 20 0.010724003919 0.001691730834 0.001076688571 21 0.015615046953 -0.000148411508 0.000539360861 22 -0.015615151740 0.000148495677 -0.000539286513 23 0.000405529062 -0.001874003071 -0.000722476937 24 -0.000405545190 0.001874017926 0.000722429076 25 -0.001732555820 0.000504702606 0.000132458957 26 0.001732558019 -0.000504711261 -0.000132417989 27 0.002720007217 -0.000120961428 0.000056347730 28 -0.002720028227 0.000121059147 -0.000056534926 29 -0.000110223177 0.000374086659 0.000143073875 30 0.000110219815 -0.000374080731 -0.000143098073 31 0.000008569961 0.000540569007 0.000213198482 32 -0.000008570614 -0.000540566445 -0.000213198212 33 0.000483765961 -0.000301160718 -0.000100093684 34 -0.000483778709 0.000301206795 0.000100078082 *** tstop() called on red465.cluster.local at Wed Feb 15 20:06:14 2023 Module time: user time = 66.69 seconds = 1.11 minutes system time = 1.55 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 11103.94 seconds = 185.07 minutes system time = 223.16 seconds = 3.72 minutes total time = 2965 seconds = 49.42 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.47429593 -0.76057698 -0.73878926 6.000000 12.000000 11.47429549 0.76057497 0.73879212 6.000000 12.000000 -9.33840596 -2.14656576 -1.20280545 6.000000 12.000000 9.33840570 2.14656398 1.20280819 6.000000 12.000000 -11.23478042 1.72229086 0.24810571 6.000000 12.000000 11.23478021 -1.72229164 -0.24810556 6.000000 12.000000 -4.68271749 -2.35085021 -1.10501100 6.000000 12.000000 4.68271810 2.35084963 1.10501316 6.000000 12.000000 -0.04107829 -2.48183315 -0.97889073 6.000000 12.000000 0.04107903 2.48183480 0.97889034 6.000000 12.000000 -4.59687310 2.62536155 0.85784905 6.000000 12.000000 4.59687258 -2.62536014 -0.85785069 6.000000 12.000000 -6.94692065 -1.05952227 -0.68318476 6.000000 12.000000 6.94692062 1.05952164 0.68318581 6.000000 12.000000 -2.33465936 -1.20811257 -0.56512163 6.000000 12.000000 2.33465988 1.20811422 0.56512189 6.000000 12.000000 -2.29520746 1.34106807 0.44022669 6.000000 12.000000 2.29520761 -1.34106589 -0.44022716 6.000000 12.000000 -6.90597484 1.48423008 0.32008049 6.000000 12.000000 6.90597478 -1.48422892 -0.32008353 7.000000 14.003074 -9.06637646 2.82004820 0.76340252 7.000000 14.003074 9.06637608 -2.82004775 -0.76340572 1.000000 1.007825 -13.32437279 -1.55414282 -1.12211589 1.000000 1.007825 13.32437238 1.55414078 1.12211849 1.000000 1.007825 -9.47755652 -4.04664722 -1.95636141 1.000000 1.007825 9.47755650 4.04664398 1.95636698 1.000000 1.007825 -12.90670013 2.84468224 0.62607822 1.000000 1.007825 12.90669990 -2.84468030 -0.62608561 1.000000 1.007825 -4.72861350 -4.25652851 -1.85720178 1.000000 1.007825 4.72861492 4.25652666 1.85720489 1.000000 1.007825 -0.07262882 -4.38676103 -1.73023746 1.000000 1.007825 0.07262954 4.38676186 1.73023685 1.000000 1.007825 -4.60308771 4.52911198 1.60728556 1.000000 1.007825 4.60308610 -4.52911035 -1.60728932 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.588108 1.369568 R(1,5) = 2.682529 1.419533 R(1,23) = 2.049261 1.084422 R(2,4) = 2.588108 1.369568 R(2,6) = 2.682529 1.419533 R(2,24) = 2.049261 1.084422 R(3,13) = 2.677848 1.417056 R(3,25) = 2.048785 1.084170 R(4,14) = 2.677848 1.417056 R(4,26) = 2.048784 1.084170 R(5,21) = 2.484467 1.314723 R(5,27) = 2.048888 1.084225 R(6,22) = 2.484468 1.314724 R(6,28) = 2.048888 1.084225 R(7,13) = 2.640470 1.397276 R(7,15) = 2.666591 1.411099 R(7,29) = 2.049270 1.084427 R(8,14) = 2.640470 1.397276 R(8,16) = 2.666590 1.411099 R(8,30) = 2.049269 1.084427 R(9,15) = 2.655952 1.405469 R(9,18) = 2.655135 1.405037 R(9,31) = 2.047991 1.083750 R(10,16) = 2.655952 1.405469 R(10,17) = 2.655135 1.405037 R(10,32) = 2.047990 1.083750 R(11,17) = 2.668611 1.412168 R(11,19) = 2.631222 1.392382 R(11,33) = 2.045962 1.082676 R(12,18) = 2.668611 1.412168 R(12,20) = 2.631222 1.392382 R(12,34) = 2.045962 1.082677 R(13,19) = 2.734757 1.447171 R(14,20) = 2.734756 1.447171 R(15,17) = 2.740548 1.450236 R(16,18) = 2.740548 1.450235 R(19,21) = 2.578426 1.364444 R(20,22) = 2.578426 1.364444 B(1,3,13) = 2.076976 119.001937 B(1,3,25) = 2.101969 120.433978 B(1,5,21) = 2.169043 124.276999 B(1,5,27) = 2.096753 120.135120 B(2,4,14) = 2.076976 119.001939 B(2,4,26) = 2.101969 120.433972 B(2,6,22) = 2.169043 124.276996 B(2,6,28) = 2.096754 120.135132 B(3,1,5) = 2.080520 119.205036 B(3,1,23) = 2.099184 120.274356 B(3,13,7) = 2.136815 122.430498 B(3,13,19) = 2.051209 117.525595 B(4,2,6) = 2.080521 119.205044 B(4,2,24) = 2.099183 120.274354 B(4,14,8) = 2.136815 122.430489 B(4,14,20) = 2.051209 117.525592 B(5,1,23) = 2.103481 120.520608 B(5,21,19) = 2.056368 117.821208 B(6,2,24) = 2.103481 120.520602 B(6,22,20) = 2.056368 117.821192 B(7,13,19) = 2.095161 120.043907 B(7,15,9) = 2.121574 121.557250 B(7,15,17) = 2.077804 119.049376 B(8,14,20) = 2.095162 120.043919 B(8,16,10) = 2.121575 121.557281 B(8,16,18) = 2.077803 119.049356 B(9,15,17) = 2.083807 119.393374 B(9,18,12) = 2.118116 121.359115 B(9,18,16) = 2.079144 119.126200 B(10,16,18) = 2.083807 119.393363 B(10,17,11) = 2.118117 121.359159 B(10,17,15) = 2.079144 119.126177 B(11,17,15) = 2.085924 119.514664 B(11,19,13) = 2.084626 119.440290 B(11,19,21) = 2.066304 118.390486 B(12,18,16) = 2.085925 119.514684 B(12,20,14) = 2.084626 119.440275 B(12,20,22) = 2.066304 118.390487 B(13,3,25) = 2.104240 120.564085 B(13,7,15) = 2.109643 120.873649 B(13,7,29) = 2.087731 119.618203 B(13,19,21) = 2.132255 122.169224 B(14,4,26) = 2.104240 120.564089 B(14,8,16) = 2.109643 120.873661 B(14,8,30) = 2.087731 119.618194 B(14,20,22) = 2.132255 122.169238 B(15,7,29) = 2.085811 119.508148 B(15,9,18) = 2.120234 121.480434 B(15,9,31) = 2.082797 119.335463 B(16,8,30) = 2.085811 119.508145 B(16,10,17) = 2.120234 121.480451 B(16,10,32) = 2.082797 119.335462 B(17,10,32) = 2.080155 119.184087 B(17,11,19) = 2.113212 121.078114 B(17,11,33) = 2.103369 120.514172 B(18,9,31) = 2.080155 119.184103 B(18,12,20) = 2.113212 121.078104 B(18,12,34) = 2.103369 120.514168 B(19,11,33) = 2.066604 118.407714 B(20,12,34) = 2.066605 118.407728 B(21,5,27) = 2.017389 115.587881 B(22,6,28) = 2.017389 115.587872 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000000 0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000000 0.000000 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000000 -0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000000 0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = -0.000000 -0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36957 -0.03390 -0.00724 1.36233 R(1,5) 1.41953 0.05406 0.00956 1.42909 R(1,23) 1.08442 -0.00407 -0.00071 1.08372 R(2,4) 1.36957 -0.03389 -0.00724 1.36233 R(2,6) 1.41953 0.05406 0.00956 1.42909 R(2,24) 1.08442 -0.00407 -0.00071 1.08372 R(3,13) 1.41706 0.06326 0.01132 1.42837 R(3,25) 1.08417 0.00330 0.00072 1.08489 R(4,14) 1.41706 0.06326 0.01132 1.42837 R(4,26) 1.08417 0.00330 0.00072 1.08489 R(5,21) 1.31472 -0.06340 -0.01174 1.30298 R(5,27) 1.08422 0.01874 0.00396 1.08819 R(6,22) 1.31472 -0.06340 -0.01174 1.30298 R(6,28) 1.08422 0.01874 0.00396 1.08819 R(7,13) 1.39728 -0.05483 -0.00926 1.38802 R(7,15) 1.41110 0.00596 0.00142 1.41252 R(7,29) 1.08443 0.00329 0.00066 1.08508 R(8,14) 1.39728 -0.05483 -0.00926 1.38802 R(8,16) 1.41110 0.00597 0.00142 1.41251 R(8,30) 1.08443 0.00329 0.00066 1.08508 R(9,15) 1.40547 -0.02696 -0.00420 1.40127 R(9,18) 1.40504 -0.02372 -0.00370 1.40134 R(9,31) 1.08375 0.00479 0.00092 1.08467 R(10,16) 1.40547 -0.02696 -0.00420 1.40127 R(10,17) 1.40504 -0.02372 -0.00370 1.40134 R(10,32) 1.08375 0.00479 0.00092 1.08467 R(11,17) 1.41217 -0.00225 0.00030 1.41247 R(11,19) 1.39238 -0.02857 -0.00492 1.38746 R(11,33) 1.08268 0.00261 0.00044 1.08312 R(12,18) 1.41217 -0.00225 0.00030 1.41247 R(12,20) 1.39238 -0.02856 -0.00492 1.38746 R(12,34) 1.08268 0.00262 0.00044 1.08312 R(13,19) 1.44717 0.02139 0.00596 1.45313 R(14,20) 1.44717 0.02139 0.00596 1.45313 R(15,17) 1.45024 0.02721 0.00686 1.45709 R(16,18) 1.45024 0.02721 0.00686 1.45709 R(19,21) 1.36444 0.08141 0.01169 1.37613 R(20,22) 1.36444 0.08141 0.01169 1.37613 B(1,3,13) 119.00194 0.00015 0.49400 119.49594 B(1,3,25) 120.43398 0.00006 0.50704 120.94102 B(1,5,21) 124.27700 0.00007 0.33968 124.61668 B(1,5,27) 120.13512 -0.00015 -0.69804 119.43708 B(2,4,14) 119.00194 0.00015 0.49401 119.49594 B(2,4,26) 120.43397 0.00006 0.50704 120.94101 B(2,6,22) 124.27700 0.00007 0.33969 124.61668 B(2,6,28) 120.13513 -0.00015 -0.69804 119.43709 B(3,1,5) 119.20504 -0.00000 -0.19304 119.01200 B(3,1,23) 120.27436 0.00016 0.90953 121.18389 B(3,13,7) 122.43050 0.00023 0.83930 123.26980 B(3,13,19) 117.52560 -0.00020 -0.62782 116.89778 B(4,2,6) 119.20504 -0.00000 -0.19304 119.01200 B(4,2,24) 120.27435 0.00016 0.90954 121.18389 B(4,14,8) 122.43049 0.00023 0.83933 123.26982 B(4,14,20) 117.52559 -0.00020 -0.62782 116.89777 B(5,1,23) 120.52061 -0.00015 -0.71650 119.80411 B(5,21,19) 117.82121 0.00008 0.06364 117.88484 B(6,2,24) 120.52060 -0.00015 -0.71650 119.80411 B(6,22,20) 117.82119 0.00008 0.06363 117.88482 B(7,13,19) 120.04391 -0.00003 -0.21149 119.83242 B(7,15,9) 121.55725 0.00017 0.63630 122.19355 B(7,15,17) 119.04938 -0.00010 -0.35589 118.69348 B(8,14,20) 120.04392 -0.00003 -0.21150 119.83242 B(8,16,10) 121.55728 0.00017 0.63630 122.19358 B(8,16,18) 119.04936 -0.00010 -0.35589 118.69347 B(9,15,17) 119.39337 -0.00007 -0.28041 119.11296 B(9,18,12) 121.35912 0.00019 0.68688 122.04600 B(9,18,16) 119.12620 -0.00004 -0.20493 118.92127 B(10,16,18) 119.39336 -0.00007 -0.28041 119.11295 B(10,17,11) 121.35916 0.00019 0.68687 122.04603 B(10,17,15) 119.12618 -0.00004 -0.20492 118.92126 B(11,17,15) 119.51466 -0.00015 -0.48195 119.03272 B(11,19,13) 119.44029 -0.00003 -0.22861 119.21168 B(11,19,21) 118.39049 0.00013 0.30507 118.69556 B(12,18,16) 119.51468 -0.00015 -0.48196 119.03273 B(12,20,14) 119.44028 -0.00003 -0.22860 119.21168 B(12,20,22) 118.39049 0.00013 0.30506 118.69555 B(13,3,25) 120.56409 -0.00021 -1.00104 119.56305 B(13,7,15) 120.87365 0.00017 0.65823 121.53187 B(13,7,29) 119.61820 -0.00008 -0.27316 119.34505 B(13,19,21) 122.16922 -0.00010 -0.07646 122.09276 B(14,4,26) 120.56409 -0.00021 -1.00104 119.56305 B(14,8,16) 120.87366 0.00017 0.65824 121.53191 B(14,8,30) 119.61819 -0.00008 -0.27317 119.34503 B(14,20,22) 122.16924 -0.00010 -0.07646 122.09278 B(15,7,29) 119.50815 -0.00009 -0.38507 119.12308 B(15,9,18) 121.48043 0.00011 0.48533 121.96576 B(15,9,31) 119.33546 -0.00006 -0.23915 119.09631 B(16,8,30) 119.50814 -0.00009 -0.38508 119.12307 B(16,10,17) 121.48045 0.00011 0.48534 121.96580 B(16,10,32) 119.33546 -0.00006 -0.23916 119.09630 B(17,10,32) 119.18409 -0.00006 -0.24618 118.93790 B(17,11,19) 121.07811 0.00014 0.61971 121.69782 B(17,11,33) 120.51417 -0.00003 -0.08533 120.42884 B(18,9,31) 119.18410 -0.00006 -0.24618 118.93793 B(18,12,20) 121.07810 0.00014 0.61970 121.69780 B(18,12,34) 120.51417 -0.00003 -0.08532 120.42885 B(19,11,33) 118.40771 -0.00011 -0.53438 117.87334 B(20,12,34) 118.40773 -0.00011 -0.53438 117.87335 B(21,5,27) 115.58788 0.00008 0.35835 115.94624 B(22,6,28) 115.58787 0.00008 0.35835 115.94622 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,27) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00000 180.00000 D(3,13,19,21) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,22) -0.00000 0.00000 0.00000 0.00000 D(4,2,6,28) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 -0.00000 0.00000 -0.00000 D(5,1,3,13) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,25) 180.00000 0.00000 0.00000 180.00000 D(5,21,19,11) 180.00000 -0.00000 0.00000 180.00000 D(5,21,19,13) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 0.00000 0.00000 0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) -0.00000 0.00000 0.00000 0.00000 D(7,13,19,21) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 -0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 -0.00000 0.00000 180.00000 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 0.00000 0.00000 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 0.00000 0.00000 D(13,3,1,23) 180.00000 0.00000 0.00000 180.00000 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,33) 180.00000 -0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 0.00000 0.00000 180.00000 D(14,8,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,18) 0.00000 -0.00000 -0.00000 -0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 -0.00000 0.00000 180.00000 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 -0.00000 0.00000 180.00000 D(21,5,1,23) 180.00000 -0.00000 0.00000 180.00000 D(21,19,11,33) -0.00000 0.00000 0.00000 0.00000 D(22,6,2,24) 180.00000 -0.00000 0.00000 180.00000 D(22,20,12,34) -0.00000 0.00000 0.00000 0.00000 D(23,1,3,25) -0.00000 0.00000 0.00000 0.00000 D(23,1,5,27) -0.00000 0.00000 0.00000 0.00000 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 2 -879.06931799 -1.88e-02 o 9.88e-03 2.17e-03 2.22e-02 7.32e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0821491971 -0.4064240299 -0.3928961053 C 6.0821491694 0.4064246453 0.3928953389 C -4.9584721864 -1.1368074119 -0.6374926425 C 4.9584719932 1.1368074549 0.6374928728 C -5.9486243245 0.9157148876 0.1328555997 C 5.9486247097 -0.9157130880 -0.1328593303 C -2.4829332604 -1.2413250230 -0.5838773553 C 2.4829332565 1.2413255315 0.5838753903 C -0.0215061479 -1.3099087407 -0.5166509542 C 0.0215061836 1.3099086912 0.5166504797 C -2.4381209640 1.3823561679 0.4510151171 C 2.4381209790 -1.3823559784 -0.4510156635 C -3.6768697062 -0.5682668232 -0.3645425547 C 3.6768696506 0.5682671659 0.3645420914 C -1.2349937662 -0.6433220221 -0.3006136866 C 1.2349937199 0.6433224165 0.3006132975 C -1.2139491432 0.7120245770 0.2339121624 C 1.2139491004 -0.7120241557 -0.2339124299 C -3.6573467524 0.7834317626 0.1684915308 C 3.6573468517 -0.7834324315 -0.1684891548 N -4.8125215805 1.4933127602 0.4038061042 N 4.8125219234 -1.4933122779 -0.4038073347 H -7.0681364426 -0.8107431641 -0.5898573009 H 7.0681361894 0.8107419826 0.5898614219 H -5.0234438786 -2.1435868137 -1.0364388290 H 5.0234436318 2.1435866103 1.0364391733 H -6.8416030878 1.5052443015 0.3308258704 H 6.8416031038 -1.5052464663 -0.3308195226 H -2.5067342436 -2.2503943590 -0.9821489866 H 2.5067343425 2.2503945264 0.9821466319 H -0.0374868593 -2.3188282192 -0.9145640138 H 0.0374868319 2.3188278279 0.9145631297 H -2.4488524458 2.3902397078 0.8474975115 H 2.4488523496 -2.3902400123 -0.8474978588 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.082149197056 -0.406424029873 -0.392896105344 C 6.082149169381 0.406424645328 0.392895338866 C -4.958472186446 -1.136807411941 -0.637492642461 C 4.958471993177 1.136807454858 0.637492872808 C -5.948624324472 0.915714887594 0.132855599702 C 5.948624709712 -0.915713088007 -0.132859330272 C -2.482933260362 -1.241325022975 -0.583877355260 C 2.482933256519 1.241325531549 0.583875390337 C -0.021506147922 -1.309908740697 -0.516650954156 C 0.021506183602 1.309908691214 0.516650479651 C -2.438120964049 1.382356167854 0.451015117122 C 2.438120979044 -1.382355978417 -0.451015663522 C -3.676869706175 -0.568266823240 -0.364542554658 C 3.676869650592 0.568267165861 0.364542091420 C -1.234993766220 -0.643322022119 -0.300613686599 C 1.234993719865 0.643322416508 0.300613297512 C -1.213949143175 0.712024577018 0.233912162369 C 1.213949100448 -0.712024155732 -0.233912429895 C -3.657346752365 0.783431762594 0.168491530758 C 3.657346851724 -0.783432431479 -0.168489154767 N -4.812521580458 1.493312760155 0.403806104158 N 4.812521923428 -1.493312277949 -0.403807334743 H -7.068136442643 -0.810743164068 -0.589857300850 H 7.068136189410 0.810741982592 0.589861421896 H -5.023443878648 -2.143586813696 -1.036438829000 H 5.023443631833 2.143586610266 1.036439173280 H -6.841603087827 1.505244301468 0.330825870432 H 6.841603103780 -1.505246466285 -0.330819522613 H -2.506734243632 -2.250394358992 -0.982148986633 H 2.506734342492 2.250394526411 0.982146631860 H -0.037486859324 -2.318828219217 -0.914564013810 H 0.037486831949 2.318827827940 0.914563129708 H -2.448852445800 2.390239707809 0.847497511469 H 2.448852349616 -2.390240012330 -0.847497858766 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:06:15 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149197056 -0.406424029873 -0.392896105344 12.000000000000 C 6.082149169381 0.406424645328 0.392895338866 12.000000000000 C -4.958472186446 -1.136807411941 -0.637492642461 12.000000000000 C 4.958471993177 1.136807454858 0.637492872808 12.000000000000 C -5.948624324472 0.915714887594 0.132855599702 12.000000000000 C 5.948624709712 -0.915713088007 -0.132859330272 12.000000000000 C -2.482933260362 -1.241325022975 -0.583877355260 12.000000000000 C 2.482933256519 1.241325531549 0.583875390337 12.000000000000 C -0.021506147922 -1.309908740697 -0.516650954156 12.000000000000 C 0.021506183602 1.309908691214 0.516650479651 12.000000000000 C -2.438120964049 1.382356167854 0.451015117122 12.000000000000 C 2.438120979044 -1.382355978417 -0.451015663522 12.000000000000 C -3.676869706175 -0.568266823240 -0.364542554658 12.000000000000 C 3.676869650592 0.568267165861 0.364542091420 12.000000000000 C -1.234993766220 -0.643322022119 -0.300613686599 12.000000000000 C 1.234993719865 0.643322416508 0.300613297512 12.000000000000 C -1.213949143175 0.712024577018 0.233912162369 12.000000000000 C 1.213949100448 -0.712024155732 -0.233912429895 12.000000000000 C -3.657346752365 0.783431762594 0.168491530758 12.000000000000 C 3.657346851724 -0.783432431479 -0.168489154767 12.000000000000 N -4.812521580458 1.493312760155 0.403806104158 14.003074004430 N 4.812521923428 -1.493312277949 -0.403807334743 14.003074004430 H -7.068136442643 -0.810743164068 -0.589857300850 1.007825032230 H 7.068136189410 0.810741982592 0.589861421896 1.007825032230 H -5.023443878648 -2.143586813696 -1.036438829000 1.007825032230 H 5.023443631833 2.143586610266 1.036439173280 1.007825032230 H -6.841603087827 1.505244301468 0.330825870432 1.007825032230 H 6.841603103780 -1.505246466285 -0.330819522613 1.007825032230 H -2.506734243632 -2.250394358992 -0.982148986633 1.007825032230 H 2.506734342492 2.250394526411 0.982146631860 1.007825032230 H -0.037486859324 -2.318828219217 -0.914564013810 1.007825032230 H 0.037486831949 2.318827827940 0.914563129708 1.007825032230 H -2.448852445800 2.390239707809 0.847497511469 1.007825032230 H 2.448852349616 -2.390240012330 -0.847497858766 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00395 C = 0.00363 [cm^-1] Rotational constants: A = 1332.88763 B = 118.55787 C = 108.87375 [MHz] Nuclear repulsion = 1505.230701484826795 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0563 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.488 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4523474427E-05. Reciprocal condition number of the overlap matrix is 8.0510527023E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.06954915749589 -8.79070e+02 2.25645e-04 @DF-RKS iter 1: -879.07086065445731 -1.31150e-03 3.42489e-05 DIIS @DF-RKS iter 2: -879.07072511117872 1.35543e-04 5.10298e-05 DIIS @DF-RKS iter 3: -879.07098929575363 -2.64185e-04 8.26108e-06 DIIS @DF-RKS iter 4: -879.07099615328775 -6.85753e-06 2.69652e-06 DIIS @DF-RKS iter 5: -879.07099692727047 -7.73983e-07 7.73857e-07 DIIS @DF-RKS iter 6: -879.07099699776563 -7.04952e-08 4.62656e-07 DIIS @DF-RKS iter 7: -879.07099702061851 -2.28529e-08 1.78870e-07 DIIS @DF-RKS iter 8: -879.07099702426547 -3.64696e-09 4.84180e-08 DIIS @DF-RKS iter 9: -879.07099702450375 -2.38288e-10 2.28684e-08 DIIS @DF-RKS iter 10: -879.07099702455764 -5.38876e-11 1.05106e-08 DIIS @DF-RKS iter 11: -879.07099702456958 -1.19371e-11 4.71351e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001651385 ; deviation = 1.651e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310535 2A -14.310535 3A -10.215340 4A -10.215340 5A -10.213957 6A -10.213956 7A -10.199124 8A -10.199124 9A -10.197489 10A -10.197488 11A -10.197323 12A -10.197314 13A -10.196559 14A -10.196550 15A -10.188957 16A -10.188956 17A -10.188696 18A -10.188696 19A -10.186460 20A -10.186448 21A -10.180916 22A -10.180914 23A -0.951662 24A -0.951386 25A -0.890806 26A -0.857563 27A -0.826494 28A -0.818947 29A -0.798477 30A -0.791441 31A -0.756060 32A -0.755845 33A -0.711369 34A -0.691289 35A -0.647844 36A -0.646723 37A -0.619088 38A -0.608315 39A -0.607177 40A -0.600476 41A -0.544159 42A -0.537377 43A -0.533768 44A -0.508446 45A -0.505150 46A -0.481729 47A -0.468927 48A -0.462907 49A -0.462662 50A -0.450643 51A -0.430030 52A -0.428328 53A -0.428032 54A -0.422494 55A -0.419315 56A -0.419214 57A -0.410468 58A -0.405759 59A -0.390250 60A -0.386940 61A -0.371393 62A -0.355940 63A -0.348424 64A -0.345030 65A -0.327845 66A -0.321194 67A -0.294760 68A -0.290908 69A -0.263042 70A -0.263012 71A -0.253143 72A -0.245132 73A -0.189534 Virtual: 74A -0.108905 75A -0.061217 76A -0.035893 77A -0.018584 78A 0.009827 79A 0.013264 80A 0.024632 81A 0.042292 82A 0.045138 83A 0.054915 84A 0.063362 85A 0.071842 86A 0.073011 87A 0.080628 88A 0.089151 89A 0.101286 90A 0.110449 91A 0.113746 92A 0.130119 93A 0.139701 94A 0.156263 95A 0.174853 96A 0.180720 97A 0.189691 98A 0.204414 99A 0.211833 100A 0.227496 101A 0.242264 102A 0.242542 103A 0.259908 104A 0.260049 105A 0.271051 106A 0.273715 107A 0.282826 108A 0.283219 109A 0.294098 110A 0.298936 111A 0.310989 112A 0.318033 113A 0.334078 114A 0.342591 115A 0.358065 116A 0.359017 117A 0.362618 118A 0.366108 119A 0.368799 120A 0.368979 121A 0.379259 122A 0.380418 123A 0.383544 124A 0.385894 125A 0.397176 126A 0.403447 127A 0.410668 128A 0.412156 129A 0.412403 130A 0.421430 131A 0.425205 132A 0.425654 133A 0.430767 134A 0.438924 135A 0.447773 136A 0.447839 137A 0.448082 138A 0.450748 139A 0.463078 140A 0.464131 141A 0.470491 142A 0.473369 143A 0.482094 144A 0.482286 145A 0.487517 146A 0.490318 147A 0.503515 148A 0.516761 149A 0.526331 150A 0.534805 151A 0.538284 152A 0.539732 153A 0.540236 154A 0.549970 155A 0.562464 156A 0.581472 157A 0.586304 158A 0.591762 159A 0.596680 160A 0.604059 161A 0.605164 162A 0.608246 163A 0.612090 164A 0.623679 165A 0.624682 166A 0.628805 167A 0.643159 168A 0.646776 169A 0.655907 170A 0.666016 171A 0.669867 172A 0.681019 173A 0.694827 174A 0.704966 175A 0.706286 176A 0.719851 177A 0.720475 178A 0.739086 179A 0.758249 180A 0.760564 181A 0.761426 182A 0.761849 183A 0.768719 184A 0.777139 185A 0.789337 186A 0.791522 187A 0.791828 188A 0.796188 189A 0.798224 190A 0.831356 191A 0.838560 192A 0.841611 193A 0.847226 194A 0.861082 195A 0.874365 196A 0.883617 197A 0.894412 198A 0.903895 199A 0.929121 200A 0.935926 201A 0.939944 202A 0.949807 203A 0.958615 204A 0.961030 205A 0.985371 206A 0.990286 207A 0.990515 208A 1.000345 209A 1.009030 210A 1.020348 211A 1.032077 212A 1.035477 213A 1.043729 214A 1.050270 215A 1.054704 216A 1.058429 217A 1.070599 218A 1.074695 219A 1.076784 220A 1.100850 221A 1.101507 222A 1.106597 223A 1.112226 224A 1.144557 225A 1.155840 226A 1.170973 227A 1.171018 228A 1.174230 229A 1.177332 230A 1.182682 231A 1.215322 232A 1.220505 233A 1.225885 234A 1.265730 235A 1.267064 236A 1.278295 237A 1.292130 238A 1.305707 239A 1.326138 240A 1.347157 241A 1.372285 242A 1.386964 243A 1.396302 244A 1.399513 245A 1.425389 246A 1.431705 247A 1.434083 248A 1.440160 249A 1.452823 250A 1.468175 251A 1.482980 252A 1.483575 253A 1.487432 254A 1.506413 255A 1.509315 256A 1.513913 257A 1.529590 258A 1.536314 259A 1.538457 260A 1.555085 261A 1.557823 262A 1.560484 263A 1.562324 264A 1.575348 265A 1.584979 266A 1.590207 267A 1.598554 268A 1.608771 269A 1.614536 270A 1.632742 271A 1.655725 272A 1.687196 273A 1.711054 274A 1.716241 275A 1.718291 276A 1.720894 277A 1.723291 278A 1.726607 279A 1.726956 280A 1.738148 281A 1.757816 282A 1.763657 283A 1.769317 284A 1.786286 285A 1.798330 286A 1.804275 287A 1.821275 288A 1.822491 289A 1.826832 290A 1.836800 291A 1.861039 292A 1.863608 293A 1.870446 294A 1.884088 295A 1.885301 296A 1.896382 297A 1.899155 298A 1.905179 299A 1.906794 300A 1.914465 301A 1.922646 302A 1.951771 303A 1.962139 304A 1.974667 305A 1.983100 306A 1.993560 307A 1.996980 308A 1.999390 309A 2.003109 310A 2.041560 311A 2.044958 312A 2.079207 313A 2.082754 314A 2.086412 315A 2.114911 316A 2.116336 317A 2.124239 318A 2.129366 319A 2.167883 320A 2.178516 321A 2.201476 322A 2.202722 323A 2.209197 324A 2.225863 325A 2.236882 326A 2.245893 327A 2.253913 328A 2.256082 329A 2.275538 330A 2.279942 331A 2.330514 332A 2.339601 333A 2.344392 334A 2.353938 335A 2.376398 336A 2.383959 337A 2.432579 338A 2.437407 339A 2.449140 340A 2.461614 341A 2.468368 342A 2.504677 343A 2.518868 344A 2.538017 345A 2.538107 346A 2.547043 347A 2.561845 348A 2.566763 349A 2.567917 350A 2.582112 351A 2.589247 352A 2.593692 353A 2.599081 354A 2.610765 355A 2.613907 356A 2.627260 357A 2.630882 358A 2.641517 359A 2.645005 360A 2.648870 361A 2.652280 362A 2.659102 363A 2.664556 364A 2.686329 365A 2.689864 366A 2.702047 367A 2.710863 368A 2.718027 369A 2.731088 370A 2.738888 371A 2.745863 372A 2.746115 373A 2.749597 374A 2.761645 375A 2.767549 376A 2.791513 377A 2.807224 378A 2.809724 379A 2.841491 380A 2.849396 381A 2.859132 382A 2.860540 383A 2.891160 384A 2.899891 385A 2.904644 386A 2.936051 387A 2.943715 388A 2.948796 389A 2.961088 390A 2.966413 391A 3.011427 392A 3.022088 393A 3.028898 394A 3.056351 395A 3.059371 396A 3.151432 397A 3.156007 398A 3.160499 399A 3.188008 400A 3.211968 401A 3.231656 402A 3.287126 403A 3.293979 404A 3.327869 405A 3.340288 406A 3.346006 407A 3.356048 408A 3.385184 409A 3.385732 410A 3.410749 411A 3.419692 412A 3.445959 413A 3.454982 414A 3.470205 415A 3.480172 416A 3.546180 417A 3.547335 418A 3.588087 419A 3.609545 420A 3.612974 421A 3.656962 422A 3.664531 423A 3.695989 424A 3.696721 425A 3.847508 426A 3.847742 427A 3.870761 428A 3.874645 429A 3.996525 430A 3.996699 431A 4.108210 432A 4.121901 433A 4.171400 434A 4.190207 435A 4.210628 436A 4.213086 437A 4.347538 438A 4.378352 439A 4.403647 440A 4.515145 441A 4.655810 442A 4.791197 443A 4.817384 444A 4.820468 445A 5.219332 446A 5.222886 447A 23.421040 448A 23.606493 449A 23.726389 450A 23.763750 451A 23.805828 452A 23.828848 453A 23.885009 454A 23.898869 455A 23.958601 456A 23.971514 457A 23.974364 458A 23.976076 459A 24.077383 460A 24.090282 461A 24.095815 462A 24.109518 463A 24.125203 464A 24.132183 465A 24.161162 466A 24.161522 467A 35.645282 468A 35.647630 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07099702456958 => Energetics <= Nuclear Repulsion Energy = 1505.2307014848267954 One-Electron Energy = -4176.5674242941367993 Two-Electron Energy = 1895.0981739366973216 DFT Exchange-Correlation Energy = -102.8324481519567826 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0709970245696923 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000057 0.0000055 -0.0000003 Dipole Y : -0.0000371 0.0000394 0.0000023 Dipole Z : 0.0000751 -0.0000706 0.0000045 Magnitude : 0.0000051 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:06:58 2023 Module time: user time = 165.57 seconds = 2.76 minutes system time = 2.86 seconds = 0.05 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 11275.59 seconds = 187.93 minutes system time = 226.14 seconds = 3.77 minutes total time = 3009 seconds = 50.15 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:06:58 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.082149197056 -0.406424029873 -0.392896105344 12.000000000000 C 6.082149169381 0.406424645328 0.392895338866 12.000000000000 C -4.958472186446 -1.136807411941 -0.637492642461 12.000000000000 C 4.958471993177 1.136807454858 0.637492872808 12.000000000000 C -5.948624324472 0.915714887594 0.132855599702 12.000000000000 C 5.948624709712 -0.915713088007 -0.132859330272 12.000000000000 C -2.482933260362 -1.241325022975 -0.583877355260 12.000000000000 C 2.482933256519 1.241325531549 0.583875390337 12.000000000000 C -0.021506147922 -1.309908740697 -0.516650954156 12.000000000000 C 0.021506183602 1.309908691214 0.516650479651 12.000000000000 C -2.438120964049 1.382356167854 0.451015117122 12.000000000000 C 2.438120979044 -1.382355978417 -0.451015663522 12.000000000000 C -3.676869706175 -0.568266823240 -0.364542554658 12.000000000000 C 3.676869650592 0.568267165861 0.364542091420 12.000000000000 C -1.234993766220 -0.643322022119 -0.300613686599 12.000000000000 C 1.234993719865 0.643322416508 0.300613297512 12.000000000000 C -1.213949143175 0.712024577018 0.233912162369 12.000000000000 C 1.213949100448 -0.712024155732 -0.233912429895 12.000000000000 C -3.657346752365 0.783431762594 0.168491530758 12.000000000000 C 3.657346851724 -0.783432431479 -0.168489154767 12.000000000000 N -4.812521580458 1.493312760155 0.403806104158 14.003074004430 N 4.812521923428 -1.493312277949 -0.403807334743 14.003074004430 H -7.068136442643 -0.810743164068 -0.589857300850 1.007825032230 H 7.068136189410 0.810741982592 0.589861421896 1.007825032230 H -5.023443878648 -2.143586813696 -1.036438829000 1.007825032230 H 5.023443631833 2.143586610266 1.036439173280 1.007825032230 H -6.841603087827 1.505244301468 0.330825870432 1.007825032230 H 6.841603103780 -1.505246466285 -0.330819522613 1.007825032230 H -2.506734243632 -2.250394358992 -0.982148986633 1.007825032230 H 2.506734342492 2.250394526411 0.982146631860 1.007825032230 H -0.037486859324 -2.318828219217 -0.914564013810 1.007825032230 H 0.037486831949 2.318827827940 0.914563129708 1.007825032230 H -2.448852445800 2.390239707809 0.847497511469 1.007825032230 H 2.448852349616 -2.390240012330 -0.847497858766 1.007825032230 Nuclear repulsion = 1505.230701484826795 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699079 Total Blocks = 5100 Max Points = 256 Max Functions = 289 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000700979478 0.003730620681 0.001442416445 2 0.000700999603 -0.003730609272 -0.001442442268 3 0.002786539639 -0.000310325898 -0.000015382257 4 -0.002786617231 0.000310273631 0.000015621378 5 0.000006396246 -0.003598271131 -0.001418052997 6 -0.000006273690 0.003598881629 0.001416782219 7 0.002214929490 -0.001160914371 -0.000372452352 8 -0.002214906051 0.001160951951 0.000372220128 9 0.000100947999 -0.001025299128 -0.000399915098 10 -0.000100849780 0.001025187079 0.000399904392 11 0.002026316874 0.000879827784 0.000423621126 12 -0.002026459081 -0.000879678297 -0.000424050257 13 -0.002312412448 -0.000395067508 -0.000244355027 14 0.002312362657 0.000395294785 0.000244190803 15 -0.001043947790 -0.000104169807 -0.000080936657 16 0.001043923387 0.000104371189 0.000081140322 17 -0.000804619816 0.000038041341 -0.000015878654 18 0.000804495839 -0.000037731666 0.000015973787 19 -0.004952165869 0.001323118652 0.000332523064 20 0.004952275872 -0.001323253048 -0.000331259973 21 0.001242553689 -0.000749034380 -0.000247408188 22 -0.001242482986 0.000748904395 0.000247161268 23 0.000120962939 -0.000586717121 -0.000226269044 24 -0.000120952366 0.000586638721 0.000226464844 25 -0.000642680177 0.000263916614 0.000079212078 26 0.000642678364 -0.000263966378 -0.000079345534 27 0.000708072653 0.000711948101 0.000308023195 28 -0.000708090859 -0.000712234722 -0.000307372852 29 -0.000275199316 0.000392352062 0.000144017144 30 0.000275197546 -0.000392601021 -0.000144048869 31 -0.000018941810 0.000331415192 0.000129781637 32 0.000018929068 -0.000331622306 -0.000129867100 33 -0.000122068900 -0.000404705345 -0.000163989847 34 0.000122065742 0.000404457807 0.000163972436 *** tstop() called on red465.cluster.local at Wed Feb 15 20:07:17 2023 Module time: user time = 67.14 seconds = 1.12 minutes system time = 1.59 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 11342.74 seconds = 189.05 minutes system time = 227.73 seconds = 3.80 minutes total time = 3028 seconds = 50.47 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49359624 -0.76803011 -0.74246603 6.000000 12.000000 11.49359618 0.76803127 0.74246459 6.000000 12.000000 -9.37015443 -2.14825467 -1.20468650 6.000000 12.000000 9.37015407 2.14825475 1.20468694 6.000000 12.000000 -11.24127080 1.73045035 0.25106070 6.000000 12.000000 11.24127152 -1.73044695 -0.25106775 6.000000 12.000000 -4.69206385 -2.34576433 -1.10336829 6.000000 12.000000 4.69206384 2.34576529 1.10336458 6.000000 12.000000 -0.04064073 -2.47536877 -0.97632881 6.000000 12.000000 0.04064080 2.47536868 0.97632791 6.000000 12.000000 -4.60738088 2.61227457 0.85229505 6.000000 12.000000 4.60738091 -2.61227421 -0.85229608 6.000000 12.000000 -6.94827674 -1.07386866 -0.68888559 6.000000 12.000000 6.94827664 1.07386931 0.68888471 6.000000 12.000000 -2.33379998 -1.21570243 -0.56807754 6.000000 12.000000 2.33379990 1.21570318 0.56807680 6.000000 12.000000 -2.29403141 1.34553145 0.44202992 6.000000 12.000000 2.29403133 -1.34553065 -0.44203043 6.000000 12.000000 -6.91138371 1.48047147 0.31840285 6.000000 12.000000 6.91138390 -1.48047273 -0.31839836 7.000000 14.003074 -9.09434776 2.82195214 0.76308294 7.000000 14.003074 9.09434841 -2.82195123 -0.76308527 1.000000 1.007825 -13.35684209 -1.53208254 -1.11466875 1.000000 1.007825 13.35684162 1.53208031 1.11467654 1.000000 1.007825 -9.49293314 -4.05079200 -1.95858553 1.000000 1.007825 9.49293267 4.05079162 1.95858618 1.000000 1.007825 -12.92875610 2.84449948 0.62517029 1.000000 1.007825 12.92875613 -2.84450357 -0.62515829 1.000000 1.007825 -4.73704119 -4.25262901 -1.85599260 1.000000 1.007825 4.73704138 4.25262933 1.85598815 1.000000 1.007825 -0.07083990 -4.38195027 -1.72827551 1.000000 1.007825 0.07083985 4.38194953 1.72827384 1.000000 1.007825 -4.62766044 4.51689842 1.60153819 1.000000 1.007825 4.62766026 -4.51689900 -1.60153884 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.574427 1.362328 R(1,5) = 2.700587 1.429089 R(1,23) = 2.047925 1.083715 R(2,4) = 2.574427 1.362328 R(2,6) = 2.700587 1.429089 R(2,24) = 2.047925 1.083715 R(3,13) = 2.699231 1.428371 R(3,25) = 2.050143 1.084889 R(4,14) = 2.699231 1.428371 R(4,26) = 2.050143 1.084889 R(5,21) = 2.462280 1.302982 R(5,27) = 2.056373 1.088186 R(6,22) = 2.462280 1.302982 R(6,28) = 2.056373 1.088186 R(7,13) = 2.622978 1.388020 R(7,15) = 2.669267 1.412515 R(7,29) = 2.050512 1.085084 R(8,14) = 2.622977 1.388020 R(8,16) = 2.669266 1.412515 R(8,30) = 2.050511 1.085084 R(9,15) = 2.648020 1.401272 R(9,18) = 2.648151 1.401341 R(9,31) = 2.049729 1.084670 R(10,16) = 2.648019 1.401271 R(10,17) = 2.648150 1.401341 R(10,32) = 2.049728 1.084669 R(11,17) = 2.669184 1.412471 R(11,19) = 2.621917 1.387459 R(11,33) = 2.046795 1.083117 R(12,18) = 2.669184 1.412471 R(12,20) = 2.621917 1.387459 R(12,34) = 2.046795 1.083118 R(13,19) = 2.746023 1.453133 R(14,20) = 2.746023 1.453133 R(15,17) = 2.753510 1.457095 R(16,18) = 2.753510 1.457095 R(19,21) = 2.600508 1.376130 R(20,22) = 2.600509 1.376130 B(1,3,13) = 2.085598 119.495937 B(1,3,25) = 2.110819 120.941017 B(1,5,21) = 2.174971 124.616681 B(1,5,27) = 2.084570 119.437083 B(2,4,14) = 2.085598 119.495945 B(2,4,26) = 2.110819 120.941010 B(2,6,22) = 2.174971 124.616682 B(2,6,28) = 2.084571 119.437095 B(3,1,5) = 2.077151 119.012000 B(3,1,23) = 2.115058 121.183888 B(3,13,7) = 2.151464 123.269802 B(3,13,19) = 2.040251 116.897777 B(4,2,6) = 2.077151 119.012003 B(4,2,24) = 2.115058 121.183891 B(4,14,8) = 2.151464 123.269815 B(4,14,20) = 2.040251 116.897768 B(5,1,23) = 2.090976 119.804111 B(5,21,19) = 2.057479 117.884844 B(6,2,24) = 2.090976 119.804106 B(6,22,20) = 2.057478 117.884825 B(7,13,19) = 2.091470 119.832421 B(7,15,9) = 2.132680 122.193553 B(7,15,17) = 2.071592 118.693485 B(8,14,20) = 2.091470 119.832417 B(8,16,10) = 2.132680 122.193583 B(8,16,18) = 2.071592 118.693468 B(9,15,17) = 2.078913 119.112963 B(9,18,12) = 2.130104 122.045996 B(9,18,16) = 2.075568 118.921275 B(10,16,18) = 2.078913 119.112949 B(10,17,11) = 2.130105 122.046026 B(10,17,15) = 2.075567 118.921255 B(11,17,15) = 2.077513 119.032719 B(11,19,13) = 2.080636 119.211680 B(11,19,21) = 2.071628 118.695559 B(12,18,16) = 2.077513 119.032729 B(12,20,14) = 2.080636 119.211676 B(12,20,22) = 2.071628 118.695547 B(13,3,25) = 2.086769 119.563046 B(13,7,15) = 2.121131 121.531875 B(13,7,29) = 2.082964 119.345046 B(13,19,21) = 2.130921 122.092761 B(14,4,26) = 2.086769 119.563045 B(14,8,16) = 2.121132 121.531905 B(14,8,30) = 2.082964 119.345026 B(14,20,22) = 2.130921 122.092777 B(15,7,29) = 2.079090 119.123079 B(15,9,18) = 2.128704 121.965762 B(15,9,31) = 2.078623 119.096312 B(16,8,30) = 2.079090 119.123068 B(16,10,17) = 2.128705 121.965796 B(16,10,32) = 2.078623 119.096302 B(17,10,32) = 2.075858 118.937902 B(17,11,19) = 2.124028 121.697821 B(17,11,33) = 2.101880 120.428841 B(18,9,31) = 2.075858 118.937926 B(18,12,20) = 2.124027 121.697804 B(18,12,34) = 2.101880 120.428846 B(19,11,33) = 2.057278 117.873338 B(20,12,34) = 2.057278 117.873350 B(21,5,27) = 2.023644 115.946236 B(22,6,28) = 2.023643 115.946223 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000000 -0.000000 D(3,1,5,27) = 3.141593 180.000000 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = -0.000000 -0.000000 D(4,2,6,22) = 0.000000 0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000000 -0.000000 D(5,1,3,13) = 0.000000 0.000000 D(5,1,3,25) = 3.141593 180.000000 D(5,21,19,11) = 3.141593 180.000000 D(5,21,19,13) = 0.000000 0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000000 0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000000 0.000000 D(7,13,19,21) = 3.141593 180.000000 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = -0.000000 -0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000000 0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = 0.000000 0.000000 D(13,3,1,23) = 3.141593 180.000000 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000000 -0.000000 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = -0.000000 -0.000000 D(14,20,12,18) = -0.000000 -0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141593 180.000000 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141593 180.000000 D(21,5,1,23) = 3.141593 180.000000 D(21,19,11,33) = 0.000000 0.000000 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = 0.000000 0.000000 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36233 -0.00833 -0.00208 1.36024 R(1,5) 1.42909 0.02231 0.00444 1.43352 R(1,23) 1.08372 -0.00123 -0.00026 1.08345 R(2,4) 1.36233 -0.00833 -0.00208 1.36024 R(2,6) 1.42909 0.02231 0.00444 1.43352 R(2,24) 1.08372 -0.00123 -0.00026 1.08345 R(3,13) 1.42837 0.01259 0.00268 1.43106 R(3,25) 1.08489 0.00195 0.00045 1.08534 R(4,14) 1.42837 0.01259 0.00268 1.43106 R(4,26) 1.08489 0.00196 0.00046 1.08534 R(5,21) 1.30298 0.00491 -0.00032 1.30266 R(5,27) 1.08819 0.00114 0.00045 1.08864 R(6,22) 1.30298 0.00491 -0.00032 1.30266 R(6,28) 1.08819 0.00114 0.00045 1.08864 R(7,13) 1.38802 -0.01547 -0.00310 1.38492 R(7,15) 1.41252 0.00169 0.00050 1.41301 R(7,29) 1.08508 0.00340 0.00075 1.08583 R(8,14) 1.38802 -0.01546 -0.00310 1.38492 R(8,16) 1.41251 0.00169 0.00050 1.41301 R(8,30) 1.08508 0.00340 0.00075 1.08583 R(9,15) 1.40127 -0.00813 -0.00151 1.39976 R(9,18) 1.40134 -0.00745 -0.00138 1.39996 R(9,31) 1.08467 0.00293 0.00065 1.08532 R(10,16) 1.40127 -0.00812 -0.00151 1.39976 R(10,17) 1.40134 -0.00745 -0.00138 1.39996 R(10,32) 1.08467 0.00293 0.00065 1.08532 R(11,17) 1.41247 -0.00145 -0.00007 1.41240 R(11,19) 1.38746 -0.01639 -0.00304 1.38442 R(11,33) 1.08312 0.00358 0.00076 1.08387 R(12,18) 1.41247 -0.00145 -0.00007 1.41240 R(12,20) 1.38746 -0.01640 -0.00304 1.38442 R(12,34) 1.08312 0.00358 0.00076 1.08387 R(13,19) 1.45313 -0.00484 -0.00029 1.45284 R(14,20) 1.45313 -0.00484 -0.00029 1.45284 R(15,17) 1.45709 -0.00420 0.00013 1.45723 R(16,18) 1.45709 -0.00420 0.00013 1.45723 R(19,21) 1.37613 0.02006 0.00349 1.37962 R(20,22) 1.37613 0.02006 0.00349 1.37962 B(1,3,13) 119.49594 0.00002 0.03317 119.52911 B(1,3,25) 120.94102 0.00004 0.30771 121.24873 B(1,5,21) 124.61668 -0.00003 -0.02675 124.58993 B(1,5,27) 119.43708 -0.00007 -0.42983 119.00726 B(2,4,14) 119.49594 0.00002 0.03316 119.52911 B(2,4,26) 120.94101 0.00004 0.30772 121.24873 B(2,6,22) 124.61668 -0.00003 -0.02675 124.58993 B(2,6,28) 119.43709 -0.00007 -0.42984 119.00726 B(3,1,5) 119.01200 -0.00000 -0.02003 118.99197 B(3,1,23) 121.18389 0.00005 0.30952 121.49341 B(3,13,7) 123.26980 -0.00003 -0.00763 123.26218 B(3,13,19) 116.89778 0.00004 0.08353 116.98130 B(4,2,6) 119.01200 -0.00000 -0.02003 118.99197 B(4,2,24) 121.18389 0.00005 0.30952 121.49341 B(4,14,8) 123.26982 -0.00003 -0.00764 123.26218 B(4,14,20) 116.89777 0.00004 0.08353 116.98130 B(5,1,23) 119.80411 -0.00005 -0.28949 119.51462 B(5,21,19) 117.88484 0.00001 0.04139 117.92624 B(6,2,24) 119.80411 -0.00005 -0.28949 119.51462 B(6,22,20) 117.88482 0.00001 0.04141 117.92623 B(7,13,19) 119.83242 -0.00002 -0.07590 119.75652 B(7,15,9) 122.19355 -0.00000 0.02032 122.21387 B(7,15,17) 118.69348 -0.00000 -0.00997 118.68351 B(8,14,20) 119.83242 -0.00002 -0.07589 119.75652 B(8,16,10) 122.19358 -0.00000 0.02030 122.21388 B(8,16,18) 118.69347 -0.00000 -0.00996 118.68351 B(9,15,17) 119.11296 0.00000 -0.01035 119.10261 B(9,18,12) 122.04600 0.00001 0.05869 122.10468 B(9,18,16) 118.92127 0.00001 0.01064 118.93192 B(10,16,18) 119.11295 0.00000 -0.01034 119.10261 B(10,17,11) 122.04603 0.00001 0.05867 122.10469 B(10,17,15) 118.92126 0.00001 0.01067 118.93192 B(11,17,15) 119.03272 -0.00002 -0.06933 118.96339 B(11,19,13) 119.21168 0.00006 0.16792 119.37960 B(11,19,21) 118.69556 -0.00002 -0.05661 118.63895 B(12,18,16) 119.03273 -0.00002 -0.06933 118.96340 B(12,20,14) 119.21168 0.00006 0.16793 119.37961 B(12,20,22) 118.69555 -0.00002 -0.05661 118.63894 B(13,3,25) 119.56305 -0.00006 -0.34088 119.22216 B(13,7,15) 121.53187 -0.00000 0.03206 121.56393 B(13,7,29) 119.34505 0.00002 0.11095 119.45600 B(13,19,21) 122.09276 -0.00004 -0.11131 121.98145 B(14,4,26) 119.56305 -0.00006 -0.34088 119.22216 B(14,8,16) 121.53191 -0.00000 0.03203 121.56393 B(14,8,30) 119.34503 0.00002 0.11097 119.45600 B(14,20,22) 122.09278 -0.00004 -0.11132 121.98146 B(15,7,29) 119.12308 -0.00002 -0.14301 118.98006 B(15,9,18) 121.96576 -0.00001 -0.00030 121.96546 B(15,9,31) 119.09631 0.00001 0.01201 119.10833 B(16,8,30) 119.12307 -0.00002 -0.14300 118.98007 B(16,10,17) 121.96580 -0.00001 -0.00033 121.96547 B(16,10,32) 119.09630 0.00001 0.01202 119.10833 B(17,10,32) 118.93790 0.00000 -0.01170 118.92621 B(17,11,19) 121.69782 -0.00002 -0.04478 121.65305 B(17,11,33) 120.42884 0.00000 -0.01346 120.41538 B(18,9,31) 118.93793 0.00000 -0.01171 118.92621 B(18,12,20) 121.69780 -0.00002 -0.04477 121.65303 B(18,12,34) 120.42885 0.00000 -0.01346 120.41539 B(19,11,33) 117.87334 0.00002 0.05823 117.93157 B(20,12,34) 117.87335 0.00002 0.05823 117.93158 B(21,5,27) 115.94624 0.00010 0.45658 116.40281 B(22,6,28) 115.94622 0.00010 0.45658 116.40281 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00000 -0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00000 0.00000 0.00111 0.00111 D(3,1,5,27) 180.00000 -0.00000 -0.00106 179.99894 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00000 0.00000 D(3,13,19,11) 180.00000 -0.00000 0.00000 180.00000 D(3,13,19,21) -0.00000 0.00000 0.00104 0.00104 D(4,2,6,22) 0.00000 -0.00000 -0.00000 -0.00000 D(4,2,6,28) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,16) 180.00000 -0.00000 0.00000 180.00000 D(4,14,8,30) 0.00000 -0.00000 0.00000 0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) -0.00000 0.00000 0.00000 0.00000 D(5,1,3,13) 0.00000 -0.00000 -0.00000 -0.00000 D(5,1,3,25) 180.00000 -0.00000 -0.00083 179.99917 D(5,21,19,11) 180.00000 0.00000 0.00109 180.00109 D(5,21,19,13) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,14) -0.00000 0.00000 0.00000 -0.00000 D(6,2,4,26) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,14) 0.00000 -0.00000 -0.00000 -0.00000 D(7,13,3,25) 0.00000 -0.00000 0.00000 0.00000 D(7,13,19,11) 0.00000 -0.00000 -0.00096 -0.00096 D(7,13,19,21) 180.00000 0.00000 0.00084 180.00084 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,12) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,17) 180.00000 0.00000 0.00000 180.00000 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 0.00000 180.00000 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,10) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,8,14) 180.00000 0.00000 0.00000 180.00000 D(10,16,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,33) 0.00000 -0.00000 -0.00000 -0.00000 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00000 0.00000 D(12,18,9,15) 180.00000 -0.00000 0.00000 180.00000 D(12,18,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(13,3,1,23) 180.00000 -0.00000 -0.00087 179.99913 D(13,7,15,17) -0.00000 0.00000 0.00000 0.00000 D(13,19,11,17) -0.00000 0.00000 0.00102 0.00102 D(13,19,11,33) 180.00000 0.00000 0.00000 180.00000 D(14,4,2,24) 180.00000 -0.00000 0.00000 180.00000 D(14,8,16,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,18) -0.00000 0.00000 0.00000 0.00000 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,9,31) 180.00000 0.00000 0.00000 180.00000 D(16,18,12,20) 0.00000 -0.00000 -0.00000 -0.00000 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00000 0.00000 D(17,11,19,21) 180.00000 -0.00000 0.00000 180.00000 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,15,9,31) 180.00000 -0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 0.00000 0.00000 180.00000 D(19,21,5,27) 180.00000 0.00000 0.00173 180.00173 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00000 180.00000 D(20,22,6,28) 180.00000 0.00000 0.00091 180.00091 D(21,5,1,23) 180.00000 0.00000 0.00129 180.00129 D(21,19,11,33) 0.00000 -0.00000 -0.00101 -0.00101 D(22,6,2,24) 180.00000 0.00000 0.00000 180.00000 D(22,20,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(23,1,3,25) 0.00000 -0.00000 -0.00102 -0.00102 D(23,1,5,27) 0.00000 -0.00000 -0.00088 -0.00088 D(24,2,4,26) 0.00000 -0.00000 -0.00000 -0.00000 D(24,2,6,28) 0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 3 -879.07099702 -1.68e-03 o 2.71e-03 5.88e-04 8.38e-03 2.30e-03 ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0806508967 -0.4083741004 -0.3936041297 C 6.0806507030 0.4083729553 0.3936064511 C -4.9584278678 -1.1372827214 -0.6376757294 C 4.9584277234 1.1372809141 0.6376800150 C -5.9467059986 0.9178634227 0.1337916804 C 5.9467053624 -0.9178684468 -0.1337793655 C -2.4832546287 -1.2399146446 -0.5833330944 C 2.4832544576 1.2399123232 0.5833393712 C -0.0224864628 -1.3092941045 -0.5164471119 C 0.0224865943 1.3092946384 0.5164462650 C -2.4365594673 1.3824371034 0.4511038634 C 2.4365595545 -1.3824366292 -0.4511049116 C -3.6742695417 -0.5679531482 -0.3643219073 C 3.6742694535 0.5679524624 0.3643237760 C -1.2342667797 -0.6427857378 -0.3003766065 C 1.2342668910 0.6427862748 0.3003759856 C -1.2121250081 0.7126548671 0.2342293875 C 1.2121251886 -0.7126542763 -0.2342302303 C -3.6522944469 0.7834168399 0.1686607296 C 3.6522948225 -0.7834122092 -0.1686722922 N -4.8105848415 1.4948213826 0.4044750168 N 4.8105844814 -1.4948234821 -0.4044699669 H -7.0686508088 -0.8079142808 -0.5887749994 H 7.0686513874 0.8079207523 0.5887577457 H -5.0172372760 -2.1448969751 -1.0367075225 H 5.0172371491 2.1448935107 1.0367159099 H -6.8446847663 1.5014546385 0.3292052463 H 6.8446851426 -1.5014484596 -0.3292216162 H -2.5053688958 -2.2497345058 -0.9818345760 H 2.5053688106 2.2497317440 0.9818418497 H -0.0388692182 -2.3188067212 -0.9146084432 H 0.0388692277 2.3188065595 0.9146091406 H -2.4475401389 2.3910247755 0.8478571056 H 2.4475400940 -2.3910247217 -0.8478570363 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080650896683 -0.408374100358 -0.393604129734 C 6.080650702984 0.408372955304 0.393606451124 C -4.958427867818 -1.137282721381 -0.637675729367 C 4.958427723419 1.137280914113 0.637680015023 C -5.946705998570 0.917863422744 0.133791680407 C 5.946705362428 -0.917868446823 -0.133779365465 C -2.483254628681 -1.239914644591 -0.583333094396 C 2.483254457647 1.239912323214 0.583339371184 C -0.022486462784 -1.309294104535 -0.516447111877 C 0.022486594271 1.309294638430 0.516446264993 C -2.436559467253 1.382437103423 0.451103863445 C 2.436559554496 -1.382436629157 -0.451104911644 C -3.674269541732 -0.567953148241 -0.364321907285 C 3.674269453482 0.567952462449 0.364323775977 C -1.234266779680 -0.642785737842 -0.300376606478 C 1.234266891046 0.642786274822 0.300375985550 C -1.212125008067 0.712654867141 0.234229387470 C 1.212125188645 -0.712654276310 -0.234230230313 C -3.652294446919 0.783416839933 0.168660729579 C 3.652294822460 -0.783412209165 -0.168672292178 N -4.810584841541 1.494821382636 0.404475016842 N 4.810584481368 -1.494823482093 -0.404469966882 H -7.068650808818 -0.807914280786 -0.588774999362 H 7.068651387426 0.807920752332 0.588757745670 H -5.017237275956 -2.144896975099 -1.036707522527 H 5.017237149099 2.144893510711 1.036715909864 H -6.844684766350 1.501454638453 0.329205246316 H 6.844685142635 -1.501448459582 -0.329221616231 H -2.505368895783 -2.249734505832 -0.981834575999 H 2.505368810648 2.249731744036 0.981841849682 H -0.038869218233 -2.318806721195 -0.914608443194 H 0.038869227718 2.318806559494 0.914609140563 H -2.447540138914 2.391024775452 0.847857105571 H 2.447540094010 -2.391024721695 -0.847857036328 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:07:19 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650896683 -0.408374100358 -0.393604129734 12.000000000000 C 6.080650702984 0.408372955304 0.393606451124 12.000000000000 C -4.958427867818 -1.137282721381 -0.637675729367 12.000000000000 C 4.958427723419 1.137280914113 0.637680015023 12.000000000000 C -5.946705998570 0.917863422744 0.133791680407 12.000000000000 C 5.946705362428 -0.917868446823 -0.133779365465 12.000000000000 C -2.483254628681 -1.239914644591 -0.583333094396 12.000000000000 C 2.483254457647 1.239912323214 0.583339371184 12.000000000000 C -0.022486462784 -1.309294104535 -0.516447111877 12.000000000000 C 0.022486594271 1.309294638430 0.516446264993 12.000000000000 C -2.436559467253 1.382437103423 0.451103863445 12.000000000000 C 2.436559554496 -1.382436629157 -0.451104911644 12.000000000000 C -3.674269541732 -0.567953148241 -0.364321907285 12.000000000000 C 3.674269453482 0.567952462449 0.364323775977 12.000000000000 C -1.234266779680 -0.642785737842 -0.300376606478 12.000000000000 C 1.234266891046 0.642786274822 0.300375985550 12.000000000000 C -1.212125008067 0.712654867141 0.234229387470 12.000000000000 C 1.212125188645 -0.712654276310 -0.234230230313 12.000000000000 C -3.652294446919 0.783416839933 0.168660729579 12.000000000000 C 3.652294822460 -0.783412209165 -0.168672292178 12.000000000000 N -4.810584841541 1.494821382636 0.404475016842 14.003074004430 N 4.810584481368 -1.494823482093 -0.404469966882 14.003074004430 H -7.068650808818 -0.807914280786 -0.588774999362 1.007825032230 H 7.068651387426 0.807920752332 0.588757745670 1.007825032230 H -5.017237275956 -2.144896975099 -1.036707522527 1.007825032230 H 5.017237149099 2.144893510711 1.036715909864 1.007825032230 H -6.844684766350 1.501454638453 0.329205246316 1.007825032230 H 6.844685142635 -1.501448459582 -0.329221616231 1.007825032230 H -2.505368895783 -2.249734505832 -0.981834575999 1.007825032230 H 2.505368810648 2.249731744036 0.981841849682 1.007825032230 H -0.038869218233 -2.318806721195 -0.914608443194 1.007825032230 H 0.038869227718 2.318806559494 0.914609140563 1.007825032230 H -2.447540138914 2.391024775452 0.847857105571 1.007825032230 H 2.447540094010 -2.391024721695 -0.847857036328 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.33806 B = 118.64705 C = 108.94528 [MHz] Nuclear repulsion = 1505.439954828573491 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5088 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0362 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.484 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4004388048E-05. Reciprocal condition number of the overlap matrix is 7.9692439322E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07115168863049 -8.79071e+02 6.24054e-05 @DF-RKS iter 1: -879.07111740634389 3.42823e-05 1.01778e-05 DIIS @DF-RKS iter 2: -879.07108855867398 2.88477e-05 1.83556e-05 DIIS @DF-RKS iter 3: -879.07113083666877 -4.22780e-05 2.69644e-06 DIIS @DF-RKS iter 4: -879.07113158539107 -7.48722e-07 1.01968e-06 DIIS @DF-RKS iter 5: -879.07113169726142 -1.11870e-07 3.34079e-07 DIIS @DF-RKS iter 6: -879.07113170908076 -1.18193e-08 1.97930e-07 DIIS @DF-RKS iter 7: -879.07113171367735 -4.59659e-09 5.20556e-08 DIIS @DF-RKS iter 8: -879.07113171391984 -2.42494e-10 2.42185e-08 DIIS @DF-RKS iter 9: -879.07113171399249 -7.26459e-11 4.58659e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001621824 ; deviation = 1.622e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310840 2A -14.310840 3A -10.215824 4A -10.215824 5A -10.213856 6A -10.213856 7A -10.199142 8A -10.199141 9A -10.197365 10A -10.197364 11A -10.197120 12A -10.197111 13A -10.196341 14A -10.196331 15A -10.188798 16A -10.188798 17A -10.188734 18A -10.188732 19A -10.186221 20A -10.186210 21A -10.180726 22A -10.180725 23A -0.950925 24A -0.950632 25A -0.891142 26A -0.857882 27A -0.826519 28A -0.818891 29A -0.798675 30A -0.791638 31A -0.756146 32A -0.755778 33A -0.711912 34A -0.690888 35A -0.647706 36A -0.646737 37A -0.619038 38A -0.608176 39A -0.607033 40A -0.600037 41A -0.544108 42A -0.537533 43A -0.533503 44A -0.508037 45A -0.505328 46A -0.481849 47A -0.468696 48A -0.463115 49A -0.462798 50A -0.450633 51A -0.430059 52A -0.428050 53A -0.428014 54A -0.422539 55A -0.419654 56A -0.419081 57A -0.410065 58A -0.405508 59A -0.390100 60A -0.387388 61A -0.371255 62A -0.356228 63A -0.348410 64A -0.344755 65A -0.328018 66A -0.321251 67A -0.294933 68A -0.291033 69A -0.262904 70A -0.262879 71A -0.252878 72A -0.245436 73A -0.190108 Virtual: 74A -0.108292 75A -0.060952 76A -0.036094 77A -0.018517 78A 0.009942 79A 0.013450 80A 0.024897 81A 0.042225 82A 0.045137 83A 0.054830 84A 0.063345 85A 0.071651 86A 0.072795 87A 0.080539 88A 0.089080 89A 0.101297 90A 0.110357 91A 0.113672 92A 0.129894 93A 0.139663 94A 0.156225 95A 0.174859 96A 0.180802 97A 0.189900 98A 0.204014 99A 0.211484 100A 0.226656 101A 0.241767 102A 0.242625 103A 0.259520 104A 0.260193 105A 0.271530 106A 0.274145 107A 0.282282 108A 0.283258 109A 0.294563 110A 0.299279 111A 0.311039 112A 0.317993 113A 0.334423 114A 0.342312 115A 0.357930 116A 0.359100 117A 0.362575 118A 0.365850 119A 0.368901 120A 0.368930 121A 0.379098 122A 0.380544 123A 0.383439 124A 0.385911 125A 0.396957 126A 0.403405 127A 0.410753 128A 0.412152 129A 0.412293 130A 0.421651 131A 0.425211 132A 0.425992 133A 0.431011 134A 0.438921 135A 0.447789 136A 0.447873 137A 0.448079 138A 0.450662 139A 0.463356 140A 0.464212 141A 0.470730 142A 0.473293 143A 0.481997 144A 0.482256 145A 0.487684 146A 0.489998 147A 0.503618 148A 0.516793 149A 0.526233 150A 0.535144 151A 0.538373 152A 0.539644 153A 0.540018 154A 0.550291 155A 0.562205 156A 0.581796 157A 0.586497 158A 0.591080 159A 0.597051 160A 0.604091 161A 0.605219 162A 0.608191 163A 0.612084 164A 0.623544 165A 0.624542 166A 0.628344 167A 0.643348 168A 0.646596 169A 0.656094 170A 0.666081 171A 0.669814 172A 0.681162 173A 0.694826 174A 0.704715 175A 0.706499 176A 0.720203 177A 0.720262 178A 0.739466 179A 0.757888 180A 0.760753 181A 0.762442 182A 0.762769 183A 0.769357 184A 0.776806 185A 0.789068 186A 0.791415 187A 0.792310 188A 0.796388 189A 0.798913 190A 0.831546 191A 0.838468 192A 0.841758 193A 0.847048 194A 0.860955 195A 0.874348 196A 0.883509 197A 0.894548 198A 0.904190 199A 0.929540 200A 0.936070 201A 0.939699 202A 0.950456 203A 0.958737 204A 0.961564 205A 0.985936 206A 0.990299 207A 0.990678 208A 1.000397 209A 1.009392 210A 1.020641 211A 1.032167 212A 1.035099 213A 1.044101 214A 1.050353 215A 1.054727 216A 1.058585 217A 1.070637 218A 1.074766 219A 1.076850 220A 1.101256 221A 1.101346 222A 1.106686 223A 1.112432 224A 1.144771 225A 1.156303 226A 1.170655 227A 1.170846 228A 1.174529 229A 1.177135 230A 1.182861 231A 1.215279 232A 1.221188 233A 1.226451 234A 1.265341 235A 1.266726 236A 1.278244 237A 1.292232 238A 1.305740 239A 1.327240 240A 1.347908 241A 1.372118 242A 1.387593 243A 1.396049 244A 1.399389 245A 1.424748 246A 1.431120 247A 1.434400 248A 1.440417 249A 1.453024 250A 1.468073 251A 1.483370 252A 1.483801 253A 1.487400 254A 1.506842 255A 1.509348 256A 1.513892 257A 1.529884 258A 1.536314 259A 1.538575 260A 1.554893 261A 1.557553 262A 1.560716 263A 1.562550 264A 1.574789 265A 1.584136 266A 1.590589 267A 1.599122 268A 1.608696 269A 1.612906 270A 1.631568 271A 1.655761 272A 1.687609 273A 1.710449 274A 1.716023 275A 1.718634 276A 1.721058 277A 1.722507 278A 1.726774 279A 1.727082 280A 1.737802 281A 1.758879 282A 1.764666 283A 1.769559 284A 1.786688 285A 1.798060 286A 1.803045 287A 1.821433 288A 1.823249 289A 1.826334 290A 1.836029 291A 1.861269 292A 1.864050 293A 1.871229 294A 1.884117 295A 1.885281 296A 1.897173 297A 1.898772 298A 1.904133 299A 1.907174 300A 1.915195 301A 1.923084 302A 1.951091 303A 1.962783 304A 1.975131 305A 1.982285 306A 1.993549 307A 1.995190 308A 1.998939 309A 2.003704 310A 2.042372 311A 2.045283 312A 2.079240 313A 2.082717 314A 2.087563 315A 2.114347 316A 2.116322 317A 2.123809 318A 2.130120 319A 2.166827 320A 2.177810 321A 2.201044 322A 2.202242 323A 2.209380 324A 2.225880 325A 2.236681 326A 2.247553 327A 2.255066 328A 2.257267 329A 2.274827 330A 2.279363 331A 2.332128 332A 2.339712 333A 2.346162 334A 2.354766 335A 2.377131 336A 2.384923 337A 2.432387 338A 2.436548 339A 2.448909 340A 2.462331 341A 2.467630 342A 2.503210 343A 2.519087 344A 2.537437 345A 2.538014 346A 2.547004 347A 2.560463 348A 2.566876 349A 2.567580 350A 2.582087 351A 2.588629 352A 2.593543 353A 2.599374 354A 2.610247 355A 2.613244 356A 2.627855 357A 2.631055 358A 2.641168 359A 2.644920 360A 2.648963 361A 2.652405 362A 2.659233 363A 2.665181 364A 2.686663 365A 2.689922 366A 2.701936 367A 2.710497 368A 2.718363 369A 2.730862 370A 2.738808 371A 2.743125 372A 2.744016 373A 2.750383 374A 2.761516 375A 2.768513 376A 2.789717 377A 2.807036 378A 2.810124 379A 2.841101 380A 2.849723 381A 2.858463 382A 2.859193 383A 2.890150 384A 2.899971 385A 2.904946 386A 2.934849 387A 2.943928 388A 2.948384 389A 2.960559 390A 2.965490 391A 3.011296 392A 3.023155 393A 3.028911 394A 3.057024 395A 3.060254 396A 3.153106 397A 3.156187 398A 3.157033 399A 3.184766 400A 3.213007 401A 3.230641 402A 3.284665 403A 3.291901 404A 3.327002 405A 3.340498 406A 3.347147 407A 3.357982 408A 3.386808 409A 3.388027 410A 3.411835 411A 3.422932 412A 3.447979 413A 3.457869 414A 3.469912 415A 3.480207 416A 3.547078 417A 3.548599 418A 3.589465 419A 3.611454 420A 3.614270 421A 3.657049 422A 3.664526 423A 3.694887 424A 3.695333 425A 3.846709 426A 3.846943 427A 3.867984 428A 3.871533 429A 3.996091 430A 3.996310 431A 4.107126 432A 4.120828 433A 4.171276 434A 4.189735 435A 4.210494 436A 4.212949 437A 4.346225 438A 4.375779 439A 4.402112 440A 4.514149 441A 4.654635 442A 4.792562 443A 4.818820 444A 4.822249 445A 5.216555 446A 5.220200 447A 23.418504 448A 23.605559 449A 23.725414 450A 23.761687 451A 23.802592 452A 23.827149 453A 23.881096 454A 23.897062 455A 23.957305 456A 23.964422 457A 23.970339 458A 23.978537 459A 24.083225 460A 24.095719 461A 24.102080 462A 24.115150 463A 24.131091 464A 24.136958 465A 24.165559 466A 24.165934 467A 35.643154 468A 35.645551 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07113171399249 => Energetics <= Nuclear Repulsion Energy = 1505.4399548285734909 One-Electron Energy = -4176.9899844785504683 Two-Electron Energy = 1895.3109974000237798 DFT Exchange-Correlation Energy = -102.8320994640394588 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711317139923722 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000080 -0.0000074 0.0000006 Dipole Y : 0.0000732 -0.0000636 0.0000095 Dipole Z : -0.0001793 0.0001720 -0.0000072 Magnitude : 0.0000120 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:07:56 2023 Module time: user time = 144.20 seconds = 2.40 minutes system time = 2.47 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 11493.35 seconds = 191.56 minutes system time = 230.36 seconds = 3.84 minutes total time = 3067 seconds = 51.12 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:07:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080650896683 -0.408374100358 -0.393604129734 12.000000000000 C 6.080650702984 0.408372955304 0.393606451124 12.000000000000 C -4.958427867818 -1.137282721381 -0.637675729367 12.000000000000 C 4.958427723419 1.137280914113 0.637680015023 12.000000000000 C -5.946705998570 0.917863422744 0.133791680407 12.000000000000 C 5.946705362428 -0.917868446823 -0.133779365465 12.000000000000 C -2.483254628681 -1.239914644591 -0.583333094396 12.000000000000 C 2.483254457647 1.239912323214 0.583339371184 12.000000000000 C -0.022486462784 -1.309294104535 -0.516447111877 12.000000000000 C 0.022486594271 1.309294638430 0.516446264993 12.000000000000 C -2.436559467253 1.382437103423 0.451103863445 12.000000000000 C 2.436559554496 -1.382436629157 -0.451104911644 12.000000000000 C -3.674269541732 -0.567953148241 -0.364321907285 12.000000000000 C 3.674269453482 0.567952462449 0.364323775977 12.000000000000 C -1.234266779680 -0.642785737842 -0.300376606478 12.000000000000 C 1.234266891046 0.642786274822 0.300375985550 12.000000000000 C -1.212125008067 0.712654867141 0.234229387470 12.000000000000 C 1.212125188645 -0.712654276310 -0.234230230313 12.000000000000 C -3.652294446919 0.783416839933 0.168660729579 12.000000000000 C 3.652294822460 -0.783412209165 -0.168672292178 12.000000000000 N -4.810584841541 1.494821382636 0.404475016842 14.003074004430 N 4.810584481368 -1.494823482093 -0.404469966882 14.003074004430 H -7.068650808818 -0.807914280786 -0.588774999362 1.007825032230 H 7.068651387426 0.807920752332 0.588757745670 1.007825032230 H -5.017237275956 -2.144896975099 -1.036707522527 1.007825032230 H 5.017237149099 2.144893510711 1.036715909864 1.007825032230 H -6.844684766350 1.501454638453 0.329205246316 1.007825032230 H 6.844685142635 -1.501448459582 -0.329221616231 1.007825032230 H -2.505368895783 -2.249734505832 -0.981834575999 1.007825032230 H 2.505368810648 2.249731744036 0.981841849682 1.007825032230 H -0.038869218233 -2.318806721195 -0.914608443194 1.007825032230 H 0.038869227718 2.318806559494 0.914609140563 1.007825032230 H -2.447540138914 2.391024775452 0.847857105571 1.007825032230 H 2.447540094010 -2.391024721695 -0.847857036328 1.007825032230 Nuclear repulsion = 1505.439954828573491 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699065 Total Blocks = 5088 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000165036349 0.000769275789 0.000296082341 2 0.000165013139 -0.000769315413 -0.000296058247 3 0.000389439032 0.000193455997 0.000090987897 4 -0.000389408425 -0.000193383265 -0.000091247691 5 -0.000432964378 -0.001030709243 -0.000418494979 6 0.000432752076 0.001029108307 0.000422534077 7 0.000323107962 0.000445902973 0.000188290778 8 -0.000323166613 -0.000446240074 -0.000187473306 9 0.000036439276 0.000295459659 0.000117835271 10 -0.000036482535 -0.000295376798 -0.000118002645 11 0.000598318290 -0.000457151819 -0.000155765646 12 -0.000598284170 0.000456538705 0.000157188106 13 0.000235322458 -0.001054731199 -0.000405500139 14 -0.000235336242 0.001054430693 0.000406172385 15 -0.000212249232 -0.000934577741 -0.000376359642 16 0.000212272001 0.000934731203 0.000375885870 17 -0.000190821803 0.000951067596 0.000367589372 18 0.000190899707 -0.000951222954 -0.000367336416 19 -0.000850585199 0.001088742553 0.000391935009 20 0.000850710115 -0.001086992887 -0.000396584817 21 0.000968821514 -0.000080797278 0.000005802624 22 -0.000968858159 0.000080412742 -0.000004702335 23 0.000098320352 -0.000141688305 -0.000052673017 24 -0.000098291966 0.000142029323 0.000051813855 25 -0.000167328724 -0.000034024134 -0.000019341966 26 0.000167320224 0.000033902381 0.000019751468 27 -0.000081101541 0.000175754633 0.000064464221 28 0.000081164492 -0.000174953818 -0.000066487762 29 -0.000139824223 -0.000020596171 -0.000013702518 30 0.000139837002 0.000020786325 0.000013447562 31 -0.000009931858 -0.000029619113 -0.000012014180 32 0.000009929233 0.000029650090 0.000012078458 33 -0.000090929659 0.000066942032 0.000022840509 34 0.000090934097 -0.000066812426 -0.000022950437 *** tstop() called on red465.cluster.local at Wed Feb 15 20:08:15 2023 Module time: user time = 66.60 seconds = 1.11 minutes system time = 1.60 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 11559.96 seconds = 192.67 minutes system time = 231.96 seconds = 3.87 minutes total time = 3086 seconds = 51.43 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49076486 -0.77171521 -0.74380401 6.000000 12.000000 11.49076449 0.77171304 0.74380839 6.000000 12.000000 -9.37007068 -2.14915287 -1.20503249 6.000000 12.000000 9.37007041 2.14914946 1.20504058 6.000000 12.000000 -11.23764569 1.73451049 0.25282963 6.000000 12.000000 11.23764448 -1.73451998 -0.25280636 6.000000 12.000000 -4.69267115 -2.34309910 -1.10233979 6.000000 12.000000 4.69267082 2.34309471 1.10235165 6.000000 12.000000 -0.04249326 -2.47420728 -0.97594360 6.000000 12.000000 0.04249350 2.47420828 0.97594200 6.000000 12.000000 -4.60443008 2.61242751 0.85246276 6.000000 12.000000 4.60443025 -2.61242661 -0.85246474 6.000000 12.000000 -6.94336314 -1.07327590 -0.68846863 6.000000 12.000000 6.94336298 1.07327461 0.68847216 6.000000 12.000000 -2.33242618 -1.21468900 -0.56762952 6.000000 12.000000 2.33242639 1.21469002 0.56762835 6.000000 12.000000 -2.29058430 1.34672252 0.44262939 6.000000 12.000000 2.29058464 -1.34672140 -0.44263099 6.000000 12.000000 -6.90183623 1.48044327 0.31872259 6.000000 12.000000 6.90183694 -1.48043452 -0.31874444 7.000000 14.003074 -9.09068785 2.82480302 0.76434701 7.000000 14.003074 9.09068717 -2.82480699 -0.76433746 1.000000 1.007825 -13.35781411 -1.52673672 -1.11262350 1.000000 1.007825 13.35781520 1.52674895 1.11259089 1.000000 1.007825 -9.48120436 -4.05326785 -1.95909329 1.000000 1.007825 9.48120412 4.05326130 1.95910914 1.000000 1.007825 -12.93457962 2.83733806 0.62210775 1.000000 1.007825 12.93458033 -2.83732638 -0.62213869 1.000000 1.007825 -4.73446106 -4.25138207 -1.85539845 1.000000 1.007825 4.73446090 4.25137685 1.85541219 1.000000 1.007825 -0.07345218 -4.38190964 -1.72835947 1.000000 1.007825 0.07345220 4.38190934 1.72836079 1.000000 1.007825 -4.62518054 4.51838198 1.60221772 1.000000 1.007825 4.62518046 -4.51838188 -1.60221759 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.570488 1.360244 R(1,5) = 2.708969 1.433525 R(1,23) = 2.047427 1.083452 R(2,4) = 2.570488 1.360244 R(2,6) = 2.708969 1.433525 R(2,24) = 2.047427 1.083452 R(3,13) = 2.704304 1.431056 R(3,25) = 2.051003 1.085344 R(4,14) = 2.704304 1.431056 R(4,26) = 2.051003 1.085344 R(5,21) = 2.461669 1.302659 R(5,27) = 2.057226 1.088637 R(6,22) = 2.461669 1.302659 R(6,28) = 2.057226 1.088637 R(7,13) = 2.617127 1.384924 R(7,15) = 2.670202 1.413010 R(7,29) = 2.051923 1.085831 R(8,14) = 2.617127 1.384924 R(8,16) = 2.670202 1.413010 R(8,30) = 2.051923 1.085831 R(9,15) = 2.645165 1.399761 R(9,18) = 2.645543 1.399961 R(9,31) = 2.050955 1.085319 R(10,16) = 2.645165 1.399761 R(10,17) = 2.645543 1.399961 R(10,32) = 2.050955 1.085319 R(11,17) = 2.669055 1.412403 R(11,19) = 2.616169 1.384417 R(11,33) = 2.048225 1.083874 R(12,18) = 2.669055 1.412403 R(12,20) = 2.616169 1.384417 R(12,34) = 2.048225 1.083874 R(13,19) = 2.745476 1.452844 R(14,20) = 2.745476 1.452843 R(15,17) = 2.753762 1.457228 R(16,18) = 2.753762 1.457228 R(19,21) = 2.607097 1.379616 R(20,22) = 2.607097 1.379616 B(1,3,13) = 2.086176 119.529108 B(1,3,25) = 2.116190 121.248730 B(1,5,21) = 2.174505 124.589933 B(1,5,27) = 2.077068 119.007256 B(2,4,14) = 2.086176 119.529108 B(2,4,26) = 2.116190 121.248728 B(2,6,22) = 2.174505 124.589933 B(2,6,28) = 2.077069 119.007260 B(3,1,5) = 2.076802 118.991970 B(3,1,23) = 2.120460 121.493413 B(3,13,7) = 2.151331 123.262175 B(3,13,19) = 2.041709 116.981303 B(4,2,6) = 2.076802 118.991974 B(4,2,24) = 2.120460 121.493411 B(4,14,8) = 2.151331 123.262177 B(4,14,20) = 2.041709 116.981299 B(5,1,23) = 2.085924 119.514617 B(5,21,19) = 2.058201 117.926237 B(6,2,24) = 2.085924 119.514615 B(6,22,20) = 2.058201 117.926231 B(7,13,19) = 2.090146 119.756521 B(7,15,9) = 2.133034 122.213874 B(7,15,17) = 2.071418 118.683512 B(8,14,20) = 2.090146 119.756524 B(8,16,10) = 2.133035 122.213881 B(8,16,18) = 2.071418 118.683505 B(9,15,17) = 2.078733 119.102614 B(9,18,12) = 2.131129 122.104684 B(9,18,16) = 2.075754 118.931920 B(10,16,18) = 2.078733 119.102614 B(10,17,11) = 2.131129 122.104693 B(10,17,15) = 2.075754 118.931921 B(11,17,15) = 2.076303 118.963386 B(11,19,13) = 2.083567 119.379602 B(11,19,21) = 2.070640 118.638950 B(12,18,16) = 2.076303 118.963397 B(12,20,14) = 2.083567 119.379607 B(12,20,22) = 2.070640 118.638938 B(13,3,25) = 2.080819 119.222161 B(13,7,15) = 2.121691 121.563934 B(13,7,29) = 2.084901 119.456001 B(13,19,21) = 2.128978 121.981449 B(14,4,26) = 2.080819 119.222164 B(14,8,16) = 2.121691 121.563934 B(14,8,30) = 2.084901 119.455999 B(14,20,22) = 2.128978 121.981455 B(15,7,29) = 2.076594 118.980065 B(15,9,18) = 2.128699 121.965464 B(15,9,31) = 2.078832 119.108325 B(16,8,30) = 2.076594 118.980067 B(16,10,17) = 2.128699 121.965468 B(16,10,32) = 2.078832 119.108326 B(17,10,32) = 2.075654 118.926207 B(17,11,19) = 2.123246 121.653045 B(17,11,33) = 2.101645 120.415384 B(18,9,31) = 2.075654 118.926211 B(18,12,20) = 2.123246 121.653034 B(18,12,34) = 2.101645 120.415388 B(19,11,33) = 2.058294 117.931571 B(20,12,34) = 2.058294 117.931579 B(21,5,27) = 2.031612 116.402811 B(22,6,28) = 2.031612 116.402807 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = -0.000000 -0.000000 D(1,5,21,19) = -0.000000 -0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = -0.000000 -0.000000 D(2,6,22,20) = 0.000000 0.000000 D(3,1,5,21) = 0.000019 0.001108 D(3,1,5,27) = 3.141574 179.998943 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = 0.000000 0.000000 D(3,13,19,11) = 3.141593 180.000000 D(3,13,19,21) = 0.000018 0.001042 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141593 180.000000 D(4,14,8,16) = 3.141593 180.000000 D(4,14,8,30) = 0.000000 0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = 0.000000 0.000000 D(5,1,3,13) = -0.000000 -0.000000 D(5,1,3,25) = 3.141578 179.999167 D(5,21,19,11) = 3.141612 180.001089 D(5,21,19,13) = -0.000000 -0.000000 D(6,2,4,14) = -0.000000 -0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = -0.000000 -0.000000 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = -0.000017 -0.000964 D(7,13,19,21) = 3.141607 180.000843 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = 0.000000 0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = -0.000000 -0.000000 D(8,14,4,26) = -0.000000 -0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141593 180.000000 D(8,16,10,17) = 3.141593 180.000000 D(8,16,10,32) = 0.000000 0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = -0.000000 -0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = -0.000000 -0.000000 D(9,15,17,10) = 0.000000 0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = 0.000000 0.000000 D(9,18,16,10) = -0.000000 -0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = -0.000000 -0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = -0.000000 -0.000000 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = 0.000000 0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141577 179.999127 D(13,7,15,17) = 0.000000 0.000000 D(13,19,11,17) = 0.000018 0.001024 D(13,19,11,33) = 3.141593 180.000000 D(14,4,2,24) = 3.141593 180.000000 D(14,8,16,18) = 0.000000 0.000000 D(14,20,12,18) = 0.000000 0.000000 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = 0.000000 0.000000 D(15,9,18,16) = 0.000000 0.000000 D(15,17,10,16) = -0.000000 -0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = -0.000000 -0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = -0.000000 -0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = -0.000000 -0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = 0.000000 0.000000 D(17,11,19,21) = 3.141593 180.000000 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = -0.000000 -0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141593 180.000000 D(19,21,5,27) = 3.141623 180.001733 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141609 180.000909 D(21,5,1,23) = 3.141615 180.001288 D(21,19,11,33) = -0.000018 -0.001010 D(22,6,2,24) = 3.141593 180.000000 D(22,20,12,34) = -0.000000 -0.000000 D(23,1,3,25) = -0.000018 -0.001017 D(23,1,5,27) = -0.000015 -0.000877 D(24,2,4,26) = -0.000000 -0.000000 D(24,2,6,28) = -0.000000 -0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.36024 -0.00114 -0.00037 1.35988 R(1,5) 1.43352 0.00521 0.00121 1.43473 R(1,23) 1.08345 0.00024 0.00003 1.08348 R(2,4) 1.36024 -0.00114 -0.00037 1.35988 R(2,6) 1.43352 0.00521 0.00121 1.43473 R(2,24) 1.08345 0.00024 0.00003 1.08348 R(3,13) 1.43106 0.00147 0.00046 1.43152 R(3,25) 1.08534 -0.00038 -0.00004 1.08530 R(4,14) 1.43106 0.00147 0.00046 1.43152 R(4,26) 1.08534 -0.00038 -0.00004 1.08530 R(5,21) 1.30266 -0.00439 -0.00069 1.30197 R(5,27) 1.08864 -0.00143 -0.00025 1.08839 R(6,22) 1.30266 -0.00439 -0.00069 1.30197 R(6,28) 1.08864 -0.00143 -0.00025 1.08839 R(7,13) 1.38492 0.00211 0.00008 1.38501 R(7,15) 1.41301 0.00307 0.00056 1.41357 R(7,29) 1.08583 -0.00022 0.00001 1.08584 R(8,14) 1.38492 0.00211 0.00008 1.38501 R(8,16) 1.41301 0.00307 0.00056 1.41357 R(8,30) 1.08583 -0.00022 0.00001 1.08584 R(9,15) 1.39976 0.00160 0.00014 1.39990 R(9,18) 1.39996 0.00159 0.00015 1.40011 R(9,31) 1.08532 -0.00026 -0.00001 1.08531 R(10,16) 1.39976 0.00160 0.00014 1.39990 R(10,17) 1.39996 0.00159 0.00015 1.40011 R(10,32) 1.08532 -0.00026 -0.00001 1.08531 R(11,17) 1.41240 0.00363 0.00059 1.41299 R(11,19) 1.38442 -0.00041 -0.00032 1.38410 R(11,33) 1.08387 -0.00060 -0.00007 1.08381 R(12,18) 1.41240 0.00363 0.00059 1.41299 R(12,20) 1.38442 -0.00041 -0.00032 1.38410 R(12,34) 1.08387 -0.00060 -0.00007 1.08381 R(13,19) 1.45284 -0.00519 -0.00086 1.45198 R(14,20) 1.45284 -0.00519 -0.00086 1.45198 R(15,17) 1.45723 -0.00536 -0.00082 1.45641 R(16,18) 1.45723 -0.00536 -0.00082 1.45641 R(19,21) 1.37962 0.00525 0.00099 1.38061 R(20,22) 1.37962 0.00525 0.00099 1.38061 B(1,3,13) 119.52911 -0.00001 -0.03126 119.49784 B(1,3,25) 121.24873 0.00002 0.11012 121.35885 B(1,5,21) 124.58993 0.00000 0.01160 124.60153 B(1,5,27) 119.00726 -0.00001 -0.08259 118.92467 B(2,4,14) 119.52911 -0.00001 -0.03126 119.49785 B(2,4,26) 121.24873 0.00002 0.11012 121.35885 B(2,6,22) 124.58993 0.00000 0.01159 124.60153 B(2,6,28) 119.00726 -0.00001 -0.08259 118.92467 B(3,1,5) 118.99197 -0.00000 -0.01050 118.98147 B(3,1,23) 121.49341 0.00002 0.10091 121.59433 B(3,13,7) 123.26218 -0.00002 -0.04636 123.21581 B(3,13,19) 116.98130 0.00002 0.06202 117.04332 B(4,2,6) 118.99197 -0.00000 -0.01050 118.98147 B(4,2,24) 121.49341 0.00002 0.10092 121.59433 B(4,14,8) 123.26218 -0.00002 -0.04636 123.21581 B(4,14,20) 116.98130 0.00002 0.06202 117.04332 B(5,1,23) 119.51462 -0.00001 -0.09041 119.42420 B(5,21,19) 117.92624 -0.00000 -0.00555 117.92068 B(6,2,24) 119.51462 -0.00001 -0.09041 119.42420 B(6,22,20) 117.92623 -0.00000 -0.00555 117.92068 B(7,13,19) 119.75652 -0.00000 -0.01566 119.74087 B(7,15,9) 122.21387 -0.00001 -0.01786 122.19601 B(7,15,17) 118.68351 0.00000 0.00809 118.69160 B(8,14,20) 119.75652 -0.00000 -0.01566 119.74086 B(8,16,10) 122.21388 -0.00001 -0.01786 122.19602 B(8,16,18) 118.68351 0.00000 0.00809 118.69160 B(9,15,17) 119.10261 0.00000 0.00977 119.11239 B(9,18,12) 122.10468 -0.00000 -0.00047 122.10421 B(9,18,16) 118.93192 0.00000 0.00146 118.93338 B(10,16,18) 119.10261 0.00000 0.00977 119.11238 B(10,17,11) 122.10469 -0.00000 -0.00047 122.10422 B(10,17,15) 118.93192 0.00000 0.00146 118.93338 B(11,17,15) 118.96339 0.00000 -0.00098 118.96240 B(11,19,13) 119.37960 0.00001 0.05685 119.43645 B(11,19,21) 118.63895 -0.00001 -0.03055 118.60840 B(12,18,16) 118.96340 0.00000 -0.00099 118.96240 B(12,20,14) 119.37961 0.00001 0.05685 119.43645 B(12,20,22) 118.63894 -0.00001 -0.03054 118.60840 B(13,3,25) 119.22216 -0.00001 -0.07886 119.14331 B(13,7,15) 121.56393 -0.00001 -0.01430 121.54964 B(13,7,29) 119.45600 0.00001 0.07483 119.53083 B(13,19,21) 121.98145 -0.00001 -0.02630 121.95515 B(14,4,26) 119.22216 -0.00001 -0.07886 119.14330 B(14,8,16) 121.56393 -0.00001 -0.01429 121.54964 B(14,8,30) 119.45600 0.00001 0.07483 119.53083 B(14,20,22) 121.98146 -0.00001 -0.02631 121.95515 B(15,7,29) 118.98006 -0.00001 -0.06053 118.91953 B(15,9,18) 121.96546 -0.00000 -0.01123 121.95423 B(15,9,31) 119.10833 0.00000 0.01085 119.11918 B(16,8,30) 118.98007 -0.00001 -0.06054 118.91953 B(16,10,17) 121.96547 -0.00000 -0.01123 121.95424 B(16,10,32) 119.10833 0.00000 0.01085 119.11917 B(17,10,32) 118.92621 0.00000 0.00038 118.92659 B(17,11,19) 121.65305 -0.00001 -0.03400 121.61904 B(17,11,33) 120.41538 -0.00000 -0.02146 120.39392 B(18,9,31) 118.92621 0.00000 0.00038 118.92659 B(18,12,20) 121.65303 -0.00001 -0.03400 121.61904 B(18,12,34) 120.41539 -0.00000 -0.02146 120.39392 B(19,11,33) 117.93157 0.00001 0.05546 117.98704 B(20,12,34) 117.93158 0.00001 0.05546 117.98704 B(21,5,27) 116.40281 0.00001 0.07099 116.47380 B(22,6,28) 116.40281 0.00001 0.07099 116.47380 D(1,3,13,7) 180.00000 -0.00000 0.00000 180.00000 D(1,3,13,19) -0.00000 0.00000 0.00000 0.00000 D(1,5,21,19) -0.00000 0.00000 0.00000 0.00000 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) -0.00000 0.00000 0.00000 0.00000 D(2,6,22,20) 0.00000 -0.00000 -0.00000 -0.00000 D(3,1,5,21) 0.00111 -0.00000 -0.00300 -0.00189 D(3,1,5,27) 179.99894 0.00000 0.00264 180.00158 D(3,13,7,15) 180.00000 -0.00000 0.00000 180.00000 D(3,13,7,29) 0.00000 -0.00000 -0.00000 -0.00000 D(3,13,19,11) 180.00000 0.00000 0.00107 180.00107 D(3,13,19,21) 0.00104 -0.00000 -0.00235 -0.00130 D(4,2,6,22) -0.00000 -0.00000 0.00000 -0.00000 D(4,2,6,28) 180.00000 0.00000 0.00139 180.00139 D(4,14,8,16) 180.00000 0.00000 0.00083 180.00083 D(4,14,8,30) 0.00000 -0.00000 -0.00000 -0.00000 D(4,14,20,12) 180.00000 0.00000 0.00000 180.00000 D(4,14,20,22) 0.00000 -0.00000 -0.00101 -0.00101 D(5,1,3,13) -0.00000 0.00000 0.00132 0.00132 D(5,1,3,25) 179.99917 0.00000 0.00178 180.00094 D(5,21,19,11) 180.00109 -0.00000 -0.00257 179.99851 D(5,21,19,13) -0.00000 0.00000 0.00087 0.00087 D(6,2,4,14) -0.00000 0.00000 0.00000 0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) -0.00000 0.00000 0.00101 0.00101 D(7,13,3,25) 0.00000 0.00000 0.00000 0.00000 D(7,13,19,11) -0.00096 0.00000 0.00219 0.00122 D(7,13,19,21) 180.00084 -0.00000 -0.00199 179.99885 D(7,15,9,18) 180.00000 -0.00000 0.00000 180.00000 D(7,15,9,31) 0.00000 -0.00000 -0.00000 -0.00000 D(7,15,17,10) 180.00000 0.00000 0.00000 180.00000 D(7,15,17,11) -0.00000 0.00000 0.00000 0.00000 D(8,14,4,26) -0.00000 0.00000 0.00000 0.00000 D(8,14,20,12) 0.00000 0.00000 0.00000 0.00000 D(8,14,20,22) 180.00000 -0.00000 -0.00087 179.99913 D(8,16,10,17) 180.00000 -0.00000 -0.00082 179.99918 D(8,16,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(8,16,18,9) 180.00000 0.00000 0.00000 180.00000 D(8,16,18,12) -0.00000 0.00000 0.00000 0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) -0.00000 0.00000 0.00000 0.00000 D(9,15,17,10) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,17,11) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 0.00000 0.00000 180.00000 D(9,18,12,34) 0.00000 -0.00000 -0.00000 -0.00000 D(9,18,16,10) -0.00000 0.00000 0.00000 0.00000 D(10,16,8,14) 180.00000 -0.00000 0.00000 180.00000 D(10,16,8,30) -0.00000 0.00000 0.00000 0.00000 D(10,16,18,12) 180.00000 -0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,33) -0.00000 0.00000 0.00086 0.00086 D(11,17,10,16) 180.00000 -0.00000 0.00000 180.00000 D(11,17,10,32) 0.00000 -0.00000 -0.00000 -0.00000 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 -0.00000 0.00000 -0.00000 D(13,3,1,23) 179.99913 0.00000 0.00196 180.00108 D(13,7,15,17) 0.00000 -0.00000 -0.00000 -0.00000 D(13,19,11,17) 0.00102 -0.00000 -0.00207 -0.00104 D(13,19,11,33) 180.00000 -0.00000 -0.00118 179.99882 D(14,4,2,24) 180.00000 0.00000 0.00097 180.00097 D(14,8,16,18) 0.00000 -0.00000 -0.00096 -0.00096 D(14,20,12,18) 0.00000 -0.00000 -0.00081 -0.00081 D(14,20,12,34) 180.00000 -0.00000 0.00000 180.00000 D(15,7,13,19) 0.00000 -0.00000 -0.00000 -0.00000 D(15,9,18,16) 0.00000 -0.00000 -0.00000 -0.00000 D(15,17,10,16) -0.00000 0.00000 0.00000 0.00000 D(15,17,10,32) 180.00000 -0.00000 0.00000 180.00000 D(15,17,11,19) -0.00000 0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 0.00000 0.00000 180.00000 D(16,8,14,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,9,31) 180.00000 -0.00000 0.00000 180.00000 D(16,18,12,20) -0.00000 0.00000 0.00000 0.00000 D(16,18,12,34) 180.00000 -0.00000 0.00000 180.00000 D(17,10,16,18) 0.00000 -0.00000 -0.00000 -0.00000 D(17,11,19,21) 180.00000 0.00000 0.00125 180.00125 D(17,15,7,29) 180.00000 -0.00000 0.00000 180.00000 D(17,15,9,18) -0.00000 0.00000 0.00000 0.00000 D(17,15,9,31) 180.00000 0.00000 0.00000 180.00000 D(18,12,20,22) 180.00000 0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 0.00000 0.00000 180.00000 D(19,13,7,29) 180.00000 -0.00000 -0.00088 179.99912 D(19,21,5,27) 180.00173 -0.00000 -0.00439 179.99735 D(20,14,4,26) 180.00000 0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 -0.00000 0.00000 180.00000 D(20,22,6,28) 180.00091 -0.00000 -0.00286 179.99804 D(21,5,1,23) 180.00129 -0.00000 -0.00294 179.99835 D(21,19,11,33) -0.00101 0.00000 0.00212 0.00111 D(22,6,2,24) 180.00000 -0.00000 -0.00096 179.99904 D(22,20,12,34) -0.00000 0.00000 0.00084 0.00084 D(23,1,3,25) -0.00102 0.00000 0.00102 0.00000 D(23,1,5,27) -0.00088 0.00000 0.00269 0.00182 D(24,2,4,26) -0.00000 0.00000 0.00000 0.00000 D(24,2,6,28) -0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 4 -879.07113171 -1.35e-04 o 6.50e-04 1.72e-04 * 2.28e-03 6.62e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809392803 -0.4089531417 -0.3938482990 C 6.0809393819 0.4089551438 0.3938439016 C -4.9589788733 -1.1376089484 -0.6378349683 C 4.9589791114 1.1376130440 0.6378248053 C -5.9466940300 0.9183931151 0.1339685474 C 5.9466950432 -0.9183839424 -0.1339911652 C -2.4838448844 -1.2396128960 -0.5832359258 C 2.4838453135 1.2396178448 0.5832229380 C -0.0226809055 -1.3090846383 -0.5163709976 C 0.0226807989 1.3090829281 0.5163747355 C -2.4369995319 1.3826260847 0.4511725021 C 2.4369994205 -1.3826279856 -0.4511679133 C -3.6747831191 -0.5673804410 -0.3641102110 C 3.6747831950 0.5673818985 0.3641065164 C -1.2343914987 -0.6422066637 -0.3001444521 C 1.2343912843 0.6422044996 0.3001497278 C -1.2121125952 0.7124698971 0.2341594692 C 1.2121125088 -0.7124711339 -0.2341565151 C -3.6521195462 0.7831560452 0.1686012656 C 3.6521188409 -0.7831637917 -0.1685814523 N -4.8112215669 1.4951112057 0.4045635849 N 4.8112220653 -1.4951077298 -0.4045721571 H -7.0697225218 -0.8069296752 -0.5884108288 H 7.0697215631 0.8069214858 0.5884326115 H -5.0156471171 -2.1453151872 -1.0368321206 H 5.0156472698 2.1453193832 1.0368214984 H -6.8452755784 1.5007494719 0.3289236046 H 6.8452747269 -1.5007600986 -0.3288956702 H -2.5047714036 -2.2494820380 -0.9817099433 H 2.5047716056 2.2494846113 0.9817025734 H -0.0391542063 -2.3185869835 -0.9145391430 H 0.0391544894 2.3185892516 0.9145323914 H -2.4474809200 2.3911536196 0.8479105115 H 2.4474809603 -2.3911542349 -0.8479094218 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939280300 -0.408953141661 -0.393848299030 C 6.080939381916 0.408955143824 0.393843901598 C -4.958978873278 -1.137608948396 -0.637834968251 C 4.958979111376 1.137613044003 0.637824805260 C -5.946694029979 0.918393115063 0.133968547414 C 5.946695043216 -0.918383942447 -0.133991165219 C -2.483844884412 -1.239612895954 -0.583235925757 C 2.483845313485 1.239617844804 0.583222938029 C -0.022680905525 -1.309084638340 -0.516370997592 C 0.022680798903 1.309082928076 0.516374735501 C -2.436999531927 1.382626084750 0.451172502087 C 2.436999420499 -1.382627985641 -0.451167913270 C -3.674783119124 -0.567380440959 -0.364110210998 C 3.674783195049 0.567381898455 0.364106516355 C -1.234391498717 -0.642206663685 -0.300144452089 C 1.234391284332 0.642204499594 0.300149727804 C -1.212112595151 0.712469897136 0.234159469247 C 1.212112508751 -0.712471133881 -0.234156515092 C -3.652119546158 0.783156045153 0.168601265567 C 3.652118840891 -0.783163791652 -0.168581452346 N -4.811221566896 1.495111205652 0.404563584851 N 4.811222065311 -1.495107729765 -0.404572157139 H -7.069722521827 -0.806929675238 -0.588410828807 H 7.069721563086 0.806921485827 0.588432611523 H -5.015647117149 -2.145315187246 -1.036832120616 H 5.015647269769 2.145319383244 1.036821498418 H -6.845275578384 1.500749471890 0.328923604600 H 6.845274726904 -1.500760098583 -0.328895670249 H -2.504771403564 -2.249482038027 -0.981709943282 H 2.504771605581 2.249484611258 0.981702573409 H -0.039154206330 -2.318586983480 -0.914539143011 H 0.039154489391 2.318589251569 0.914532391376 H -2.447480920043 2.391153619582 0.847910511486 H 2.447480960304 -2.391154234925 -0.847909421776 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:08:17 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939280300 -0.408953141661 -0.393848299030 12.000000000000 C 6.080939381916 0.408955143824 0.393843901598 12.000000000000 C -4.958978873278 -1.137608948396 -0.637834968251 12.000000000000 C 4.958979111376 1.137613044003 0.637824805260 12.000000000000 C -5.946694029979 0.918393115063 0.133968547414 12.000000000000 C 5.946695043216 -0.918383942447 -0.133991165219 12.000000000000 C -2.483844884412 -1.239612895954 -0.583235925757 12.000000000000 C 2.483845313485 1.239617844804 0.583222938029 12.000000000000 C -0.022680905525 -1.309084638340 -0.516370997592 12.000000000000 C 0.022680798903 1.309082928076 0.516374735501 12.000000000000 C -2.436999531927 1.382626084750 0.451172502087 12.000000000000 C 2.436999420499 -1.382627985641 -0.451167913270 12.000000000000 C -3.674783119124 -0.567380440959 -0.364110210998 12.000000000000 C 3.674783195049 0.567381898455 0.364106516355 12.000000000000 C -1.234391498717 -0.642206663685 -0.300144452089 12.000000000000 C 1.234391284332 0.642204499594 0.300149727804 12.000000000000 C -1.212112595151 0.712469897136 0.234159469247 12.000000000000 C 1.212112508751 -0.712471133881 -0.234156515092 12.000000000000 C -3.652119546158 0.783156045153 0.168601265567 12.000000000000 C 3.652118840891 -0.783163791652 -0.168581452346 12.000000000000 N -4.811221566896 1.495111205652 0.404563584851 14.003074004430 N 4.811222065311 -1.495107729765 -0.404572157139 14.003074004430 H -7.069722521827 -0.806929675238 -0.588410828807 1.007825032230 H 7.069721563086 0.806921485827 0.588432611523 1.007825032230 H -5.015647117149 -2.145315187246 -1.036832120616 1.007825032230 H 5.015647269769 2.145319383244 1.036821498418 1.007825032230 H -6.845275578384 1.500749471890 0.328923604600 1.007825032230 H 6.845274726904 -1.500760098583 -0.328895670249 1.007825032230 H -2.504771403564 -2.249482038027 -0.981709943282 1.007825032230 H 2.504771605581 2.249484611258 0.981702573409 1.007825032230 H -0.039154206330 -2.318586983480 -0.914539143011 1.007825032230 H 0.039154489391 2.318589251569 0.914532391376 1.007825032230 H -2.447480920043 2.391153619582 0.847910511486 1.007825032230 H 2.447480960304 -2.391154234925 -0.847909421776 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04444 B = 0.00396 C = 0.00363 [cm^-1] Rotational constants: A = 1332.34399 B = 118.63080 C = 108.93162 [MHz] Nuclear repulsion = 1505.382784852376972 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-20 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 21-22 entry N line 177 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-34 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-20 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 21-22 entry N line 132 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 23-34 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/stdout.default.166115.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.273 GiB; user supplied 2.273 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2327 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.0381 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 Cached 12.5% of DFT collocation blocks in 0.491 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4021258167E-05. Reciprocal condition number of the overlap matrix is 7.9714466434E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 468 468 73 73 73 0 ------------------------------------------------------- Total 468 468 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -879.07071880254261 -8.79071e+02 1.88646e-05 @DF-RKS iter 1: -879.07114281820134 -4.24016e-04 2.31911e-06 DIIS @DF-RKS iter 2: -879.07114265487280 1.63329e-07 2.76483e-06 DIIS @DF-RKS iter 3: -879.07114340463204 -7.49759e-07 8.91578e-07 DIIS @DF-RKS iter 4: -879.07114348410698 -7.94749e-08 2.74667e-07 DIIS @DF-RKS iter 5: -879.07114349204232 -7.93534e-09 6.94898e-08 DIIS @DF-RKS iter 6: -879.07114349248877 -4.46448e-10 4.95747e-08 DIIS @DF-RKS iter 7: -879.07114349277936 -2.90584e-10 1.26680e-08 DIIS @DF-RKS iter 8: -879.07114349279709 -1.77351e-11 5.15627e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 146.0001597095 ; deviation = 1.597e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.310862 2A -14.310861 3A -10.215841 4A -10.215840 5A -10.213834 6A -10.213834 7A -10.199152 8A -10.199152 9A -10.197361 10A -10.197361 11A -10.197086 12A -10.197077 13A -10.196313 14A -10.196304 15A -10.188848 16A -10.188848 17A -10.188774 18A -10.188773 19A -10.186227 20A -10.186216 21A -10.180758 22A -10.180756 23A -0.950889 24A -0.950594 25A -0.891158 26A -0.857920 27A -0.826535 28A -0.818816 29A -0.798661 30A -0.791533 31A -0.756062 32A -0.755764 33A -0.711899 34A -0.690754 35A -0.647666 36A -0.646640 37A -0.619128 38A -0.608238 39A -0.607131 40A -0.599932 41A -0.544020 42A -0.537499 43A -0.533441 44A -0.507984 45A -0.505384 46A -0.481777 47A -0.468702 48A -0.463139 49A -0.462807 50A -0.450664 51A -0.430023 52A -0.428035 53A -0.427957 54A -0.422517 55A -0.419716 56A -0.419061 57A -0.409984 58A -0.405568 59A -0.390082 60A -0.387429 61A -0.371372 62A -0.356121 63A -0.348400 64A -0.344836 65A -0.327922 66A -0.321218 67A -0.294962 68A -0.290989 69A -0.262900 70A -0.262875 71A -0.252909 72A -0.245426 73A -0.190182 Virtual: 74A -0.108159 75A -0.060901 76A -0.036024 77A -0.018579 78A 0.009931 79A 0.013351 80A 0.024760 81A 0.042251 82A 0.045164 83A 0.054853 84A 0.063321 85A 0.071640 86A 0.072763 87A 0.080516 88A 0.089086 89A 0.101343 90A 0.110328 91A 0.113640 92A 0.129891 93A 0.139662 94A 0.156255 95A 0.174837 96A 0.180896 97A 0.189925 98A 0.203894 99A 0.211417 100A 0.226439 101A 0.241498 102A 0.242722 103A 0.259375 104A 0.260262 105A 0.271630 106A 0.274250 107A 0.282142 108A 0.283361 109A 0.294515 110A 0.298993 111A 0.311016 112A 0.317914 113A 0.334371 114A 0.342178 115A 0.357964 116A 0.359062 117A 0.362654 118A 0.365805 119A 0.368864 120A 0.368939 121A 0.379107 122A 0.380529 123A 0.383456 124A 0.385933 125A 0.397064 126A 0.403396 127A 0.410793 128A 0.412276 129A 0.412282 130A 0.421622 131A 0.425219 132A 0.426009 133A 0.431012 134A 0.438942 135A 0.447711 136A 0.447889 137A 0.448072 138A 0.450610 139A 0.463394 140A 0.464372 141A 0.470642 142A 0.473290 143A 0.481907 144A 0.482221 145A 0.487670 146A 0.489862 147A 0.503603 148A 0.516795 149A 0.526206 150A 0.535179 151A 0.538366 152A 0.539605 153A 0.540122 154A 0.550428 155A 0.562108 156A 0.581852 157A 0.586489 158A 0.590896 159A 0.597203 160A 0.604051 161A 0.605204 162A 0.608143 163A 0.612031 164A 0.623545 165A 0.624545 166A 0.628199 167A 0.643316 168A 0.646547 169A 0.656140 170A 0.666204 171A 0.669826 172A 0.681207 173A 0.694757 174A 0.704524 175A 0.706485 176A 0.720155 177A 0.720298 178A 0.739435 179A 0.757649 180A 0.760726 181A 0.762503 182A 0.762856 183A 0.769488 184A 0.776744 185A 0.788988 186A 0.791262 187A 0.792411 188A 0.796390 189A 0.798883 190A 0.831461 191A 0.838359 192A 0.841700 193A 0.847001 194A 0.860854 195A 0.874278 196A 0.883415 197A 0.894509 198A 0.904205 199A 0.929576 200A 0.936097 201A 0.939631 202A 0.950555 203A 0.958727 204A 0.961543 205A 0.985967 206A 0.990300 207A 0.990763 208A 1.000377 209A 1.009363 210A 1.020618 211A 1.032118 212A 1.034954 213A 1.044038 214A 1.050379 215A 1.054747 216A 1.058522 217A 1.070561 218A 1.074739 219A 1.076815 220A 1.101247 221A 1.101299 222A 1.106641 223A 1.112359 224A 1.144814 225A 1.156292 226A 1.170646 227A 1.170743 228A 1.174541 229A 1.177141 230A 1.182907 231A 1.215102 232A 1.221231 233A 1.226398 234A 1.265330 235A 1.266712 236A 1.278113 237A 1.292061 238A 1.305637 239A 1.327355 240A 1.347978 241A 1.371968 242A 1.387620 243A 1.395923 244A 1.399343 245A 1.424731 246A 1.431178 247A 1.434517 248A 1.440481 249A 1.453166 250A 1.468105 251A 1.483522 252A 1.483823 253A 1.487300 254A 1.506907 255A 1.509349 256A 1.513804 257A 1.529755 258A 1.536293 259A 1.538575 260A 1.554749 261A 1.557420 262A 1.560712 263A 1.562391 264A 1.574546 265A 1.583797 266A 1.590379 267A 1.599057 268A 1.608620 269A 1.612554 270A 1.631353 271A 1.655683 272A 1.687688 273A 1.710494 274A 1.716131 275A 1.718710 276A 1.721110 277A 1.722074 278A 1.726908 279A 1.727299 280A 1.738112 281A 1.759130 282A 1.764809 283A 1.769637 284A 1.786673 285A 1.797929 286A 1.803076 287A 1.821203 288A 1.823360 289A 1.825974 290A 1.835765 291A 1.861455 292A 1.864016 293A 1.871356 294A 1.883919 295A 1.885106 296A 1.897225 297A 1.898469 298A 1.903760 299A 1.907122 300A 1.915449 301A 1.923217 302A 1.950790 303A 1.962820 304A 1.975016 305A 1.982180 306A 1.993548 307A 1.994864 308A 1.998599 309A 2.003904 310A 2.042592 311A 2.045232 312A 2.079180 313A 2.082545 314A 2.087758 315A 2.114054 316A 2.116250 317A 2.123783 318A 2.129985 319A 2.166578 320A 2.177415 321A 2.200737 322A 2.202227 323A 2.209262 324A 2.225573 325A 2.236498 326A 2.247744 327A 2.255108 328A 2.257207 329A 2.274468 330A 2.279336 331A 2.332708 332A 2.339792 333A 2.346673 334A 2.354908 335A 2.377178 336A 2.384976 337A 2.432199 338A 2.436236 339A 2.448574 340A 2.462473 341A 2.467423 342A 2.502948 343A 2.519128 344A 2.537314 345A 2.538077 346A 2.547048 347A 2.560192 348A 2.566665 349A 2.567686 350A 2.582161 351A 2.588612 352A 2.593527 353A 2.599500 354A 2.610238 355A 2.613103 356A 2.627995 357A 2.631115 358A 2.641070 359A 2.644926 360A 2.648974 361A 2.652410 362A 2.659359 363A 2.665247 364A 2.686590 365A 2.689923 366A 2.701901 367A 2.710347 368A 2.718349 369A 2.730889 370A 2.738615 371A 2.742594 372A 2.743640 373A 2.750267 374A 2.761545 375A 2.768632 376A 2.789098 377A 2.806902 378A 2.810152 379A 2.840874 380A 2.849634 381A 2.857987 382A 2.859098 383A 2.889826 384A 2.899850 385A 2.904850 386A 2.934742 387A 2.943854 388A 2.948243 389A 2.960471 390A 2.965522 391A 3.011648 392A 3.023233 393A 3.028917 394A 3.057251 395A 3.060354 396A 3.153458 397A 3.156020 398A 3.156261 399A 3.183691 400A 3.212850 401A 3.229752 402A 3.283959 403A 3.291019 404A 3.326872 405A 3.340235 406A 3.347037 407A 3.357878 408A 3.386422 409A 3.387735 410A 3.411582 411A 3.422993 412A 3.448240 413A 3.458355 414A 3.469948 415A 3.479870 416A 3.547043 417A 3.548754 418A 3.589379 419A 3.611652 420A 3.614239 421A 3.657203 422A 3.664736 423A 3.695228 424A 3.695617 425A 3.846630 426A 3.846863 427A 3.867580 428A 3.871082 429A 3.996032 430A 3.996268 431A 4.107202 432A 4.120918 433A 4.171191 434A 4.189791 435A 4.210452 436A 4.212989 437A 4.345908 438A 4.375543 439A 4.401994 440A 4.513944 441A 4.654301 442A 4.793264 443A 4.819294 444A 4.822536 445A 5.216076 446A 5.219737 447A 23.418146 448A 23.605192 449A 23.725234 450A 23.763001 451A 23.802298 452A 23.827881 453A 23.879681 454A 23.897290 455A 23.957102 456A 23.963443 457A 23.970157 458A 23.977348 459A 24.082904 460A 24.094957 461A 24.101479 462A 24.115284 463A 24.131108 464A 24.136700 465A 24.166330 466A 24.166712 467A 35.643152 468A 35.645566 Final Occupation by Irrep: A DOCC [ 73 ] NA [ 73 ] NB [ 73 ] @DF-RKS Final Energy: -879.07114349279709 => Energetics <= Nuclear Repulsion Energy = 1505.3827848523769717 One-Electron Energy = -4176.8771065080381959 Two-Electron Energy = 1895.2546913612206936 DFT Exchange-Correlation Energy = -102.8315131983564470 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -879.0711434927969776 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0000124 0.0000116 -0.0000007 Dipole Y : -0.0001173 0.0001048 -0.0000125 Dipole Z : 0.0002751 -0.0002625 0.0000126 Magnitude : 0.0000178 ------------------------------------------------------------------------------------ *** tstop() called on red465.cluster.local at Wed Feb 15 20:08:52 2023 Module time: user time = 133.69 seconds = 2.23 minutes system time = 2.38 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 11700.50 seconds = 195.01 minutes system time = 234.48 seconds = 3.91 minutes total time = 3123 seconds = 52.05 minutes *** tstart() called on red465.cluster.local *** at Wed Feb 15 20:08:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -6.080939280300 -0.408953141661 -0.393848299030 12.000000000000 C 6.080939381916 0.408955143824 0.393843901598 12.000000000000 C -4.958978873278 -1.137608948396 -0.637834968251 12.000000000000 C 4.958979111376 1.137613044003 0.637824805260 12.000000000000 C -5.946694029979 0.918393115063 0.133968547414 12.000000000000 C 5.946695043216 -0.918383942447 -0.133991165219 12.000000000000 C -2.483844884412 -1.239612895954 -0.583235925757 12.000000000000 C 2.483845313485 1.239617844804 0.583222938029 12.000000000000 C -0.022680905525 -1.309084638340 -0.516370997592 12.000000000000 C 0.022680798903 1.309082928076 0.516374735501 12.000000000000 C -2.436999531927 1.382626084750 0.451172502087 12.000000000000 C 2.436999420499 -1.382627985641 -0.451167913270 12.000000000000 C -3.674783119124 -0.567380440959 -0.364110210998 12.000000000000 C 3.674783195049 0.567381898455 0.364106516355 12.000000000000 C -1.234391498717 -0.642206663685 -0.300144452089 12.000000000000 C 1.234391284332 0.642204499594 0.300149727804 12.000000000000 C -1.212112595151 0.712469897136 0.234159469247 12.000000000000 C 1.212112508751 -0.712471133881 -0.234156515092 12.000000000000 C -3.652119546158 0.783156045153 0.168601265567 12.000000000000 C 3.652118840891 -0.783163791652 -0.168581452346 12.000000000000 N -4.811221566896 1.495111205652 0.404563584851 14.003074004430 N 4.811222065311 -1.495107729765 -0.404572157139 14.003074004430 H -7.069722521827 -0.806929675238 -0.588410828807 1.007825032230 H 7.069721563086 0.806921485827 0.588432611523 1.007825032230 H -5.015647117149 -2.145315187246 -1.036832120616 1.007825032230 H 5.015647269769 2.145319383244 1.036821498418 1.007825032230 H -6.845275578384 1.500749471890 0.328923604600 1.007825032230 H 6.845274726904 -1.500760098583 -0.328895670249 1.007825032230 H -2.504771403564 -2.249482038027 -0.981709943282 1.007825032230 H 2.504771605581 2.249484611258 0.981702573409 1.007825032230 H -0.039154206330 -2.318586983480 -0.914539143011 1.007825032230 H 0.039154489391 2.318589251569 0.914532391376 1.007825032230 H -2.447480920043 2.391153619582 0.847910511486 1.007825032230 H 2.447480960304 -2.391154234925 -0.847909421776 1.007825032230 Nuclear repulsion = 1505.382784852376972 ==> Basis Set <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 224 Number of basis functions: 468 Number of Cartesian functions: 490 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 670 Number of basis functions: 2098 Number of Cartesian functions: 2532 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 699086 Total Blocks = 5098 Max Points = 256 Max Functions = 294 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013709623 0.000144472471 0.000058108373 2 0.000013661380 -0.000144820638 -0.000057204922 3 0.000061296638 0.000069091074 0.000028682390 4 -0.000061304997 -0.000068865256 -0.000029209775 5 -0.000155988358 -0.000109300440 -0.000055312543 6 0.000156358252 0.000112218971 0.000048090601 7 0.000002235844 0.000234928073 0.000091799305 8 -0.000002178767 -0.000233889741 -0.000094471964 9 -0.000021743485 0.000209255620 0.000080958857 10 0.000021745300 -0.000209518606 -0.000080381637 11 0.000113824122 -0.000224993954 -0.000085179597 12 -0.000113754706 0.000225722196 0.000083283526 13 0.000075730371 -0.000413450465 -0.000160682087 14 -0.000075765935 0.000413801237 0.000160073950 15 -0.000001751716 -0.000395870508 -0.000154575776 16 0.000001674656 0.000395401553 0.000156433962 17 -0.000070642735 0.000396228989 0.000151196973 18 0.000070737028 -0.000395541813 -0.000152343788 19 -0.000206169337 0.000411990970 0.000159941051 20 0.000205868983 -0.000414810323 -0.000152179842 21 0.000271203901 -0.000084246117 -0.000023354681 22 -0.000271137475 0.000084819100 0.000021520123 23 0.000019308579 -0.000025836374 -0.000008810950 24 -0.000019343246 0.000025416981 0.000009864414 25 -0.000012126453 -0.000031398537 -0.000013142455 26 0.000012133528 0.000031422361 0.000012876240 27 0.000005617459 -0.000007925653 -0.000000346161 28 -0.000005749626 0.000006507969 0.000003920184 29 -0.000014112832 -0.000044788155 -0.000017682617 30 0.000014081553 0.000044257506 0.000018496352 31 0.000002437159 -0.000031920801 -0.000012719722 32 -0.000002427573 0.000031840427 0.000012286309 33 -0.000026200136 0.000045732404 0.000016834339 34 0.000026192466 -0.000045927832 -0.000016775247 *** tstop() called on red465.cluster.local at Wed Feb 15 20:09:11 2023 Module time: user time = 66.42 seconds = 1.11 minutes system time = 1.62 seconds = 0.03 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 11766.93 seconds = 196.12 minutes system time = 236.10 seconds = 3.94 minutes total time = 3142 seconds = 52.37 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -11.49130983 -0.77280944 -0.74426542 6.000000 12.000000 11.49131002 0.77281322 0.74425711 6.000000 12.000000 -9.37111193 -2.14976935 -1.20533340 6.000000 12.000000 9.37111238 2.14977709 1.20531420 6.000000 12.000000 -11.23762307 1.73551146 0.25316386 6.000000 12.000000 11.23762498 -1.73549413 -0.25320661 6.000000 12.000000 -4.69378657 -2.34252887 -1.10215617 6.000000 12.000000 4.69378738 2.34253823 1.10213162 6.000000 12.000000 -0.04286070 -2.47381144 -0.97579976 6.000000 12.000000 0.04286050 2.47380821 0.97580683 6.000000 12.000000 -4.60526168 2.61278463 0.85259246 6.000000 12.000000 4.60526147 -2.61278823 -0.85258379 6.000000 12.000000 -6.94433367 -1.07219364 -0.68806858 6.000000 12.000000 6.94433381 1.07219640 0.68806160 6.000000 12.000000 -2.33266186 -1.21359471 -0.56719081 6.000000 12.000000 2.33266146 1.21359062 0.56720078 6.000000 12.000000 -2.29056084 1.34637298 0.44249727 6.000000 12.000000 2.29056067 -1.34637532 -0.44249168 6.000000 12.000000 -6.90150572 1.47995044 0.31861022 6.000000 12.000000 6.90150439 -1.47996508 -0.31857277 7.000000 14.003074 -9.09189109 2.82535071 0.76451438 7.000000 14.003074 9.09189203 -2.82534414 -0.76453057 1.000000 1.007825 -13.35983935 -1.52487609 -1.11193532 1.000000 1.007825 13.35983754 1.52486061 1.11197648 1.000000 1.007825 -9.47819939 -4.05405816 -1.95932875 1.000000 1.007825 9.47819968 4.05406609 1.95930867 1.000000 1.007825 -12.93569610 2.83600548 0.62157553 1.000000 1.007825 12.93569449 -2.83602557 -0.62152274 1.000000 1.007825 -4.73333196 -4.25090498 -1.85516293 1.000000 1.007825 4.73333234 4.25090984 1.85514900 1.000000 1.007825 -0.07399073 -4.38149440 -1.72822851 1.000000 1.007825 0.07399126 4.38149868 1.72821575 1.000000 1.007825 -4.62506864 4.51862546 1.60231865 1.000000 1.007825 4.62506871 -4.51862663 -1.60231659 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.569794 1.359876 R(1,5) = 2.711254 1.434734 R(1,23) = 2.047483 1.083482 R(2,4) = 2.569794 1.359876 R(2,6) = 2.711254 1.434734 R(2,24) = 2.047483 1.083482 R(3,13) = 2.705177 1.431518 R(3,25) = 2.050925 1.085303 R(4,14) = 2.705177 1.431518 R(4,26) = 2.050925 1.085303 R(5,21) = 2.460365 1.301969 R(5,27) = 2.056761 1.088391 R(6,22) = 2.460365 1.301969 R(6,28) = 2.056761 1.088391 R(7,13) = 2.617285 1.385008 R(7,15) = 2.671253 1.413566 R(7,29) = 2.051946 1.085843 R(8,14) = 2.617285 1.385008 R(8,16) = 2.671252 1.413566 R(8,30) = 2.051946 1.085843 R(9,15) = 2.645429 1.399901 R(9,18) = 2.645824 1.400110 R(9,31) = 2.050944 1.085313 R(10,16) = 2.645429 1.399901 R(10,17) = 2.645824 1.400110 R(10,32) = 2.050944 1.085313 R(11,17) = 2.670172 1.412994 R(11,19) = 2.615566 1.384098 R(11,33) = 2.048099 1.083807 R(12,18) = 2.670172 1.412994 R(12,20) = 2.615566 1.384098 R(12,34) = 2.048100 1.083808 R(13,19) = 2.743843 1.451979 R(14,20) = 2.743843 1.451979 R(15,17) = 2.752213 1.456408 R(16,18) = 2.752213 1.456408 R(19,21) = 2.608969 1.380607 R(20,22) = 2.608969 1.380607 B(1,3,13) = 2.085631 119.497845 B(1,3,25) = 2.118112 121.358850 B(1,5,21) = 2.174707 124.601529 B(1,5,27) = 2.075627 118.924670 B(2,4,14) = 2.085631 119.497848 B(2,4,26) = 2.118111 121.358847 B(2,6,22) = 2.174707 124.601527 B(2,6,28) = 2.075627 118.924672 B(3,1,5) = 2.076618 118.981471 B(3,1,23) = 2.122221 121.594326 B(3,13,7) = 2.150522 123.215811 B(3,13,19) = 2.042791 117.043323 B(4,2,6) = 2.076618 118.981472 B(4,2,24) = 2.122221 121.594327 B(4,14,8) = 2.150522 123.215812 B(4,14,20) = 2.042791 117.043323 B(5,1,23) = 2.084346 119.424203 B(5,21,19) = 2.058104 117.920683 B(6,2,24) = 2.084346 119.424201 B(6,22,20) = 2.058104 117.920681 B(7,13,19) = 2.089872 119.740866 B(7,15,9) = 2.132723 122.196013 B(7,15,17) = 2.071559 118.691602 B(8,14,20) = 2.089872 119.740865 B(8,16,10) = 2.132723 122.196018 B(8,16,18) = 2.071559 118.691599 B(9,15,17) = 2.078903 119.112385 B(9,18,12) = 2.131121 122.104213 B(9,18,16) = 2.075779 118.933383 B(10,16,18) = 2.078903 119.112383 B(10,17,11) = 2.131121 122.104219 B(10,17,15) = 2.075779 118.933379 B(11,17,15) = 2.076286 118.962402 B(11,19,13) = 2.084559 119.436453 B(11,19,21) = 2.070107 118.608400 B(12,18,16) = 2.076286 118.962403 B(12,20,14) = 2.084559 119.436453 B(12,20,22) = 2.070107 118.608399 B(13,3,25) = 2.079443 119.143305 B(13,7,15) = 2.121441 121.549636 B(13,7,29) = 2.086207 119.530831 B(13,19,21) = 2.128519 121.955147 B(14,4,26) = 2.079443 119.143304 B(14,8,16) = 2.121441 121.549643 B(14,8,30) = 2.086206 119.530825 B(14,20,22) = 2.128519 121.955148 B(15,7,29) = 2.075537 118.919534 B(15,9,18) = 2.128503 121.954230 B(15,9,31) = 2.079022 119.119176 B(16,8,30) = 2.075537 118.919532 B(16,10,17) = 2.128503 121.954240 B(16,10,32) = 2.079022 119.119173 B(17,10,32) = 2.075661 118.926588 B(17,11,19) = 2.122653 121.619042 B(17,11,33) = 2.101270 120.393922 B(18,9,31) = 2.075661 118.926594 B(18,12,20) = 2.122653 121.619037 B(18,12,34) = 2.101270 120.393923 B(19,11,33) = 2.059262 117.987036 B(20,12,34) = 2.059262 117.987040 B(21,5,27) = 2.032851 116.473800 B(22,6,28) = 2.032851 116.473800 D(1,3,13,7) = 3.141593 180.000000 D(1,3,13,19) = 0.000000 0.000000 D(1,5,21,19) = 0.000000 0.000000 D(2,4,14,8) = 3.141593 180.000000 D(2,4,14,20) = 0.000000 0.000000 D(2,6,22,20) = -0.000000 -0.000000 D(3,1,5,21) = -0.000033 -0.001887 D(3,1,5,27) = 3.141620 180.001582 D(3,13,7,15) = 3.141593 180.000000 D(3,13,7,29) = -0.000000 -0.000000 D(3,13,19,11) = 3.141611 180.001070 D(3,13,19,21) = -0.000023 -0.001303 D(4,2,6,22) = -0.000000 -0.000000 D(4,2,6,28) = 3.141617 180.001389 D(4,14,8,16) = 3.141607 180.000831 D(4,14,8,30) = -0.000000 -0.000000 D(4,14,20,12) = 3.141593 180.000000 D(4,14,20,22) = -0.000018 -0.001007 D(5,1,3,13) = 0.000023 0.001324 D(5,1,3,25) = 3.141609 180.000945 D(5,21,19,11) = 3.141567 179.998514 D(5,21,19,13) = 0.000015 0.000868 D(6,2,4,14) = 0.000000 0.000000 D(6,2,4,26) = 3.141593 180.000000 D(6,22,20,12) = 3.141593 180.000000 D(6,22,20,14) = 0.000018 0.001014 D(7,13,3,25) = 0.000000 0.000000 D(7,13,19,11) = 0.000021 0.001224 D(7,13,19,21) = 3.141573 179.998851 D(7,15,9,18) = 3.141593 180.000000 D(7,15,9,31) = -0.000000 -0.000000 D(7,15,17,10) = 3.141593 180.000000 D(7,15,17,11) = 0.000000 0.000000 D(8,14,4,26) = 0.000000 0.000000 D(8,14,20,12) = 0.000000 0.000000 D(8,14,20,22) = 3.141577 179.999130 D(8,16,10,17) = 3.141578 179.999177 D(8,16,10,32) = -0.000000 -0.000000 D(8,16,18,9) = 3.141593 180.000000 D(8,16,18,12) = 0.000000 0.000000 D(9,15,7,13) = 3.141593 180.000000 D(9,15,7,29) = 0.000000 0.000000 D(9,15,17,10) = -0.000000 -0.000000 D(9,15,17,11) = 3.141593 180.000000 D(9,18,12,20) = 3.141593 180.000000 D(9,18,12,34) = -0.000000 -0.000000 D(9,18,16,10) = 0.000000 0.000000 D(10,16,8,14) = 3.141593 180.000000 D(10,16,8,30) = 0.000000 0.000000 D(10,16,18,12) = 3.141593 180.000000 D(10,17,11,19) = 3.141593 180.000000 D(10,17,11,33) = 0.000015 0.000864 D(11,17,10,16) = 3.141593 180.000000 D(11,17,10,32) = -0.000000 -0.000000 D(12,18,9,15) = 3.141593 180.000000 D(12,18,9,31) = -0.000000 -0.000000 D(13,3,1,23) = 3.141612 180.001085 D(13,7,15,17) = -0.000000 -0.000000 D(13,19,11,17) = -0.000018 -0.001043 D(13,19,11,33) = 3.141572 179.998817 D(14,4,2,24) = 3.141610 180.000969 D(14,8,16,18) = -0.000017 -0.000959 D(14,20,12,18) = -0.000014 -0.000814 D(14,20,12,34) = 3.141593 180.000000 D(15,7,13,19) = -0.000000 -0.000000 D(15,9,18,16) = -0.000000 -0.000000 D(15,17,10,16) = 0.000000 0.000000 D(15,17,10,32) = 3.141593 180.000000 D(15,17,11,19) = 0.000000 0.000000 D(15,17,11,33) = 3.141593 180.000000 D(16,8,14,20) = 0.000000 0.000000 D(16,18,9,31) = 3.141593 180.000000 D(16,18,12,20) = 0.000000 0.000000 D(16,18,12,34) = 3.141593 180.000000 D(17,10,16,18) = -0.000000 -0.000000 D(17,11,19,21) = 3.141614 180.001250 D(17,15,7,29) = 3.141593 180.000000 D(17,15,9,18) = 0.000000 0.000000 D(17,15,9,31) = 3.141593 180.000000 D(18,12,20,22) = 3.141593 180.000000 D(18,16,8,30) = 3.141593 180.000000 D(18,16,10,32) = 3.141593 180.000000 D(19,13,3,25) = 3.141593 180.000000 D(19,13,7,29) = 3.141577 179.999124 D(19,21,5,27) = 3.141546 179.997347 D(20,14,4,26) = 3.141593 180.000000 D(20,14,8,30) = 3.141593 180.000000 D(20,22,6,28) = 3.141559 179.998045 D(21,5,1,23) = 3.141564 179.998346 D(21,19,11,33) = 0.000019 0.001111 D(22,6,2,24) = 3.141576 179.999037 D(22,20,12,34) = 0.000015 0.000838 D(23,1,3,25) = 0.000000 0.000000 D(23,1,5,27) = 0.000032 0.001816 D(24,2,4,26) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,3) 1.35988 -0.00037 -0.00011 1.35976 R(1,5) 1.43473 0.00080 0.00028 1.43501 R(1,23) 1.08348 0.00006 0.00001 1.08350 R(2,4) 1.35988 -0.00037 -0.00011 1.35976 R(2,6) 1.43473 0.00080 0.00028 1.43501 R(2,24) 1.08348 0.00006 0.00001 1.08350 R(3,13) 1.43152 0.00045 0.00013 1.43165 R(3,25) 1.08530 -0.00027 -0.00006 1.08524 R(4,14) 1.43152 0.00045 0.00013 1.43165 R(4,26) 1.08530 -0.00027 -0.00006 1.08524 R(5,21) 1.30197 -0.00096 -0.00020 1.30177 R(5,27) 1.08839 0.00007 -0.00000 1.08839 R(6,22) 1.30197 -0.00096 -0.00020 1.30177 R(6,28) 1.08839 0.00007 -0.00000 1.08839 R(7,13) 1.38501 0.00085 0.00013 1.38514 R(7,15) 1.41357 0.00062 0.00016 1.41373 R(7,29) 1.08584 -0.00039 -0.00008 1.08576 R(8,14) 1.38501 0.00085 0.00013 1.38514 R(8,16) 1.41357 0.00062 0.00016 1.41373 R(8,30) 1.08584 -0.00039 -0.00008 1.08576 R(9,15) 1.39990 0.00067 0.00012 1.40002 R(9,18) 1.40011 0.00043 0.00008 1.40019 R(9,31) 1.08531 -0.00028 -0.00006 1.08525 R(10,16) 1.39990 0.00067 0.00012 1.40002 R(10,17) 1.40011 0.00044 0.00008 1.40019 R(10,32) 1.08531 -0.00028 -0.00006 1.08525 R(11,17) 1.41299 0.00103 0.00023 1.41322 R(11,19) 1.38410 0.00029 -0.00001 1.38409 R(11,33) 1.08381 -0.00041 -0.00009 1.08372 R(12,18) 1.41299 0.00103 0.00023 1.41322 R(12,20) 1.38410 0.00029 -0.00001 1.38409 R(12,34) 1.08381 -0.00041 -0.00009 1.08372 R(13,19) 1.45198 -0.00199 -0.00044 1.45154 R(14,20) 1.45198 -0.00199 -0.00044 1.45154 R(15,17) 1.45641 -0.00191 -0.00041 1.45599 R(16,18) 1.45641 -0.00191 -0.00041 1.45599 R(19,21) 1.38061 0.00159 0.00035 1.38095 R(20,22) 1.38061 0.00159 0.00035 1.38095 B(1,3,13) 119.49784 -0.00000 -0.00962 119.48822 B(1,3,25) 121.35885 0.00000 0.02012 121.37897 B(1,5,21) 124.60153 0.00000 0.01330 124.61483 B(1,5,27) 118.92467 -0.00000 -0.01557 118.90910 B(2,4,14) 119.49785 -0.00000 -0.00963 119.48822 B(2,4,26) 121.35885 0.00000 0.02013 121.37898 B(2,6,22) 124.60153 0.00000 0.01330 124.61483 B(2,6,28) 118.92467 -0.00000 -0.01558 118.90909 B(3,1,5) 118.98147 -0.00000 -0.01102 118.97045 B(3,1,23) 121.59433 0.00000 0.02918 121.62351 B(3,13,7) 123.21581 -0.00001 -0.02819 123.18762 B(3,13,19) 117.04332 0.00001 0.02541 117.06873 B(4,2,6) 118.98147 -0.00000 -0.01103 118.97045 B(4,2,24) 121.59433 0.00000 0.02918 121.62351 B(4,14,8) 123.21581 -0.00001 -0.02820 123.18761 B(4,14,20) 117.04332 0.00001 0.02542 117.06874 B(5,1,23) 119.42420 -0.00000 -0.01816 119.40605 B(5,21,19) 117.92068 -0.00000 -0.00849 117.91220 B(6,2,24) 119.42420 -0.00000 -0.01815 119.40605 B(6,22,20) 117.92068 -0.00000 -0.00848 117.91220 B(7,13,19) 119.74087 0.00000 0.00278 119.74365 B(7,15,9) 122.19601 -0.00000 -0.02148 122.17454 B(7,15,17) 118.69160 0.00000 0.01078 118.70239 B(8,14,20) 119.74086 0.00000 0.00279 119.74365 B(8,16,10) 122.19602 -0.00000 -0.02149 122.17453 B(8,16,18) 118.69160 0.00000 0.01079 118.70239 B(9,15,17) 119.11239 0.00000 0.01069 119.12308 B(9,18,12) 122.10421 -0.00000 -0.01605 122.08817 B(9,18,16) 118.93338 0.00000 0.01031 118.94369 B(10,16,18) 119.11238 0.00000 0.01070 119.12308 B(10,17,11) 122.10422 -0.00000 -0.01606 122.08816 B(10,17,15) 118.93338 0.00000 0.01032 118.94369 B(11,17,15) 118.96240 0.00000 0.00574 118.96814 B(11,19,13) 119.43645 0.00000 0.02163 119.45808 B(11,19,21) 118.60840 -0.00000 -0.01205 118.59635 B(12,18,16) 118.96240 0.00000 0.00574 118.96814 B(12,20,14) 119.43645 0.00000 0.02163 119.45808 B(12,20,22) 118.60840 -0.00000 -0.01204 118.59636 B(13,3,25) 119.14331 -0.00000 -0.01050 119.13280 B(13,7,15) 121.54964 -0.00000 -0.01805 121.53158 B(13,7,29) 119.53083 0.00000 0.02193 119.55276 B(13,19,21) 121.95515 -0.00000 -0.00958 121.94557 B(14,4,26) 119.14330 -0.00000 -0.01050 119.13280 B(14,8,16) 121.54964 -0.00000 -0.01807 121.53157 B(14,8,30) 119.53083 0.00000 0.02194 119.55277 B(14,20,22) 121.95515 -0.00000 -0.00958 121.94557 B(15,7,29) 118.91953 0.00000 -0.00388 118.91566 B(15,9,18) 121.95423 -0.00000 -0.02099 121.93323 B(15,9,31) 119.11918 0.00000 0.01005 119.12923 B(16,8,30) 118.91953 0.00000 -0.00387 118.91566 B(16,10,17) 121.95424 -0.00000 -0.02102 121.93322 B(16,10,32) 119.11917 0.00000 0.01006 119.12924 B(17,10,32) 118.92659 0.00000 0.01096 118.93754 B(17,11,19) 121.61904 -0.00000 -0.02288 121.59616 B(17,11,33) 120.39392 0.00000 -0.00331 120.39061 B(18,9,31) 118.92659 0.00000 0.01094 118.93754 B(18,12,20) 121.61904 -0.00000 -0.02287 121.59617 B(18,12,34) 120.39392 0.00000 -0.00332 120.39060 B(19,11,33) 117.98704 0.00000 0.02620 118.01323 B(20,12,34) 117.98704 0.00000 0.02619 118.01323 B(21,5,27) 116.47380 -0.00000 0.00228 116.47608 B(22,6,28) 116.47380 -0.00000 0.00228 116.47608 D(1,3,13,7) 180.00000 0.00000 0.00000 180.00000 D(1,3,13,19) 0.00000 -0.00000 0.00000 0.00000 D(1,5,21,19) 0.00000 -0.00000 -0.00125 -0.00125 D(2,4,14,8) 180.00000 -0.00000 0.00000 180.00000 D(2,4,14,20) 0.00000 -0.00000 -0.00000 -0.00000 D(2,6,22,20) -0.00000 0.00000 0.00000 0.00000 D(3,1,5,21) -0.00189 0.00000 0.00477 0.00288 D(3,1,5,27) 180.00158 -0.00000 -0.00471 179.99687 D(3,13,7,15) 180.00000 0.00000 0.00000 180.00000 D(3,13,7,29) -0.00000 0.00000 0.00111 0.00111 D(3,13,19,11) 180.00107 -0.00000 -0.00267 179.99839 D(3,13,19,21) -0.00130 0.00000 0.00267 0.00136 D(4,2,6,22) -0.00000 0.00000 0.00099 0.00099 D(4,2,6,28) 180.00139 -0.00000 -0.00370 179.99769 D(4,14,8,16) 180.00083 -0.00000 -0.00164 179.99919 D(4,14,8,30) -0.00000 0.00000 0.00141 0.00141 D(4,14,20,12) 180.00000 -0.00000 0.00000 180.00000 D(4,14,20,22) -0.00101 0.00000 0.00237 0.00136 D(5,1,3,13) 0.00132 -0.00000 -0.00354 -0.00222 D(5,1,3,25) 180.00094 -0.00000 -0.00188 179.99907 D(5,21,19,11) 179.99851 0.00000 0.00355 180.00206 D(5,21,19,13) 0.00087 -0.00000 -0.00175 -0.00088 D(6,2,4,14) 0.00000 -0.00000 -0.00000 -0.00000 D(6,2,4,26) 180.00000 -0.00000 0.00000 180.00000 D(6,22,20,12) 180.00000 0.00000 0.00000 180.00000 D(6,22,20,14) 0.00101 -0.00000 -0.00225 -0.00123 D(7,13,3,25) 0.00000 -0.00000 -0.00100 -0.00100 D(7,13,19,11) 0.00122 -0.00000 -0.00280 -0.00158 D(7,13,19,21) 179.99885 0.00000 0.00254 180.00139 D(7,15,9,18) 180.00000 0.00000 0.00000 180.00000 D(7,15,9,31) -0.00000 0.00000 0.00000 0.00000 D(7,15,17,10) 180.00000 -0.00000 0.00000 180.00000 D(7,15,17,11) 0.00000 -0.00000 -0.00135 -0.00135 D(8,14,4,26) 0.00000 -0.00000 -0.00085 -0.00085 D(8,14,20,12) 0.00000 -0.00000 -0.00000 -0.00000 D(8,14,20,22) 179.99913 0.00000 0.00233 180.00146 D(8,16,10,17) 179.99918 0.00000 0.00216 180.00134 D(8,16,10,32) -0.00000 0.00000 0.00000 0.00000 D(8,16,18,9) 180.00000 -0.00000 -0.00122 179.99878 D(8,16,18,12) 0.00000 -0.00000 -0.00000 -0.00000 D(9,15,7,13) 180.00000 -0.00000 0.00000 180.00000 D(9,15,7,29) 0.00000 -0.00000 -0.00108 -0.00108 D(9,15,17,10) -0.00000 0.00000 0.00123 0.00123 D(9,15,17,11) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,20) 180.00000 -0.00000 0.00000 180.00000 D(9,18,12,34) -0.00000 0.00000 0.00000 0.00000 D(9,18,16,10) 0.00000 -0.00000 -0.00101 -0.00101 D(10,16,8,14) 180.00000 0.00000 0.00124 180.00124 D(10,16,8,30) 0.00000 -0.00000 -0.00097 -0.00097 D(10,16,18,12) 180.00000 0.00000 0.00000 180.00000 D(10,17,11,19) 180.00000 -0.00000 -0.00088 179.99912 D(10,17,11,33) 0.00086 -0.00000 -0.00173 -0.00086 D(11,17,10,16) 180.00000 0.00000 0.00000 180.00000 D(11,17,10,32) -0.00000 0.00000 0.00116 0.00116 D(12,18,9,15) 180.00000 0.00000 0.00000 180.00000 D(12,18,9,31) -0.00000 0.00000 0.00000 0.00000 D(13,3,1,23) 180.00108 -0.00000 -0.00329 179.99779 D(13,7,15,17) -0.00000 0.00000 0.00091 0.00091 D(13,19,11,17) -0.00104 0.00000 0.00218 0.00113 D(13,19,11,33) 179.99882 0.00000 0.00230 180.00112 D(14,4,2,24) 180.00097 -0.00000 -0.00244 179.99853 D(14,8,16,18) -0.00096 0.00000 0.00242 0.00146 D(14,20,12,18) -0.00081 0.00000 0.00226 0.00145 D(14,20,12,34) 180.00000 0.00000 0.00000 180.00000 D(15,7,13,19) -0.00000 0.00000 0.00000 0.00000 D(15,9,18,16) -0.00000 0.00000 0.00108 0.00108 D(15,17,10,16) 0.00000 -0.00000 -0.00122 -0.00122 D(15,17,10,32) 180.00000 0.00000 0.00000 180.00000 D(15,17,11,19) 0.00000 -0.00000 0.00000 0.00000 D(15,17,11,33) 180.00000 -0.00000 0.00000 180.00000 D(16,8,14,20) 0.00000 -0.00000 -0.00092 -0.00092 D(16,18,9,31) 180.00000 0.00000 0.00109 180.00109 D(16,18,12,20) 0.00000 -0.00000 -0.00089 -0.00089 D(16,18,12,34) 180.00000 0.00000 0.00000 180.00000 D(17,10,16,18) -0.00000 0.00000 0.00111 0.00111 D(17,11,19,21) 180.00125 -0.00000 -0.00299 179.99826 D(17,15,7,29) 180.00000 0.00000 0.00000 180.00000 D(17,15,9,18) 0.00000 -0.00000 -0.00119 -0.00119 D(17,15,9,31) 180.00000 -0.00000 -0.00120 179.99880 D(18,12,20,22) 180.00000 -0.00000 0.00000 180.00000 D(18,16,8,30) 180.00000 -0.00000 0.00000 180.00000 D(18,16,10,32) 180.00000 -0.00000 0.00000 180.00000 D(19,13,3,25) 180.00000 -0.00000 -0.00098 179.99902 D(19,13,7,29) 179.99912 0.00000 0.00196 180.00108 D(19,21,5,27) 179.99735 0.00000 0.00728 180.00463 D(20,14,4,26) 180.00000 -0.00000 0.00000 180.00000 D(20,14,8,30) 180.00000 0.00000 0.00131 180.00131 D(20,22,6,28) 179.99804 0.00000 0.00524 180.00328 D(21,5,1,23) 179.99835 0.00000 0.00452 180.00287 D(21,19,11,33) 0.00111 -0.00000 -0.00286 -0.00175 D(22,6,2,24) 179.99904 0.00000 0.00262 180.00165 D(22,20,12,34) 0.00084 -0.00000 -0.00223 -0.00139 D(23,1,3,25) 0.00000 -0.00000 -0.00092 -0.00092 D(23,1,5,27) 0.00182 -0.00000 -0.00495 -0.00314 D(24,2,4,26) 0.00000 -0.00000 -0.00101 -0.00101 D(24,2,6,28) 0.00000 -0.00000 -0.00165 -0.00165 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria o 4.50e-04 * 3.00e-04 * 1.80e-03 * 1.20e-03 * ---------------------------------------------------------------------------------------------- 5 -879.07114349 -1.18e-05 o 2.42e-04 * 5.34e-05 * 8.37e-04 * 2.34e-04 * ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -6.0809188185 -0.4092188087 -0.3939365214 C 6.0809182695 0.4092121352 0.3939524454 C -4.9589526981 -1.1376824567 -0.6378357527 C 4.9589517577 1.1376704843 0.6378655771 C -5.9465601638 0.9183659007 0.1340156547 C 5.9465584972 -0.9183814675 -0.1339770908 C -2.4839108330 -1.2395392953 -0.5832135426 C 2.4839102695 1.2395315080 0.5832337624 C -0.0227603772 -1.3091424683 -0.5163974548 C 0.0227607046 1.3091462965 0.5163887761 C -2.4369957181 1.3828267082 0.4512284219 C 2.4369960693 -1.3828209640 -0.4512425047 C -3.6748241924 -0.5670297832 -0.3639807203 C 3.6748241184 0.5670274702 0.3639862444 C -1.2343958988 -0.6419177552 -0.3000510023 C 1.2343963064 0.6419216980 0.3000414253 C -1.2120267127 0.7123659811 0.2341169027 C 1.2120269091 -0.7123629016 -0.2341242701 C -3.6519557420 0.7831033423 0.1685372570 C 3.6519569098 -0.7830902591 -0.1685708464 N -4.8113657886 1.4951954795 0.4045928973 N 4.8113653849 -1.4951975331 -0.4045881262 H -7.0698808023 -0.8068386375 -0.5883975110 H 7.0698817394 0.8068466145 0.5883758260 H -5.0150961903 -2.1453667584 -1.0367984372 H 5.0150952651 2.1453536976 1.0368311721 H -6.8452664668 1.5005795940 0.3288162984 H 6.8452683529 -1.5005577700 -0.3288729825 H -2.5046305078 -2.2493383701 -0.9816549312 H 2.5046303443 2.2493336697 0.9816678913 H -0.0393179778 -2.3185947160 -0.9145283200 H 0.0393176134 2.3185918217 0.9145375336 H -2.4472330575 2.3912658649 0.8479494986 H 2.4472334343 -2.3912583217 -0.8479675701 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -6.080939280300 -0.408953141661 -0.393848299030 C 6.080939381916 0.408955143824 0.393843901598 C -4.958978873278 -1.137608948396 -0.637834968251 C 4.958979111376 1.137613044003 0.637824805260 C -5.946694029979 0.918393115063 0.133968547414 C 5.946695043216 -0.918383942447 -0.133991165219 C -2.483844884412 -1.239612895954 -0.583235925757 C 2.483845313485 1.239617844804 0.583222938029 C -0.022680905525 -1.309084638340 -0.516370997592 C 0.022680798903 1.309082928076 0.516374735501 C -2.436999531927 1.382626084750 0.451172502087 C 2.436999420499 -1.382627985641 -0.451167913270 C -3.674783119124 -0.567380440959 -0.364110210998 C 3.674783195049 0.567381898455 0.364106516355 C -1.234391498717 -0.642206663685 -0.300144452089 C 1.234391284332 0.642204499594 0.300149727804 C -1.212112595151 0.712469897136 0.234159469247 C 1.212112508751 -0.712471133881 -0.234156515092 C -3.652119546158 0.783156045153 0.168601265567 C 3.652118840891 -0.783163791652 -0.168581452346 N -4.811221566896 1.495111205652 0.404563584851 N 4.811222065311 -1.495107729765 -0.404572157139 H -7.069722521827 -0.806929675238 -0.588410828807 H 7.069721563086 0.806921485827 0.588432611523 H -5.015647117149 -2.145315187246 -1.036832120616 H 5.015647269769 2.145319383244 1.036821498418 H -6.845275578384 1.500749471890 0.328923604600 H 6.845274726904 -1.500760098583 -0.328895670249 H -2.504771403564 -2.249482038027 -0.981709943282 H 2.504771605581 2.249484611258 0.981702573409 H -0.039154206330 -2.318586983480 -0.914539143011 H 0.039154489391 2.318589251569 0.914532391376 H -2.447480920043 2.391153619582 0.847910511486 H 2.447480960304 -2.391154234925 -0.847909421776 Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! Optimizer: Optimization complete! ============================================================================== Running epilogue script on red465. Submit time : 2023-02-15T19:15:50 Start time : 2023-02-15T19:16:34 End time : 2023-02-15T20:09:14 Elapsed time : 00:52:40 (Timelimit=02:00:00) Job ID: 2516692 Cluster: i5 User/Group: jj1m21/eb State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 8 CPU Utilized: 03:20:13 CPU Efficiency: 47.52% of 07:01:20 core-walltime Job Wall-clock time: 00:52:40 Memory Utilized: 4.12 GB Memory Efficiency: 12.25% of 33.59 GB