Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:30:31 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.716916593576 6.108045098172 0.000000056993 12.000000000000 C 0.714786020581 6.108045098172 0.000000056993 12.000000000000 C -0.714786073010 -6.108045194672 0.000000056993 12.000000000000 C 0.716917489790 -6.108045189419 -0.000000259316 12.000000000000 C -1.409352009533 4.935163362982 -0.000061122840 12.000000000000 C 1.407505119599 4.935303952075 -0.000158293391 12.000000000000 C -1.407505172027 -4.935304048574 0.000158407376 12.000000000000 C 1.409351935260 -4.935162460918 0.000061187893 12.000000000000 C -1.406576834816 2.464157957459 -0.000031216053 12.000000000000 C 1.405537036784 2.464354561332 -0.000157972592 12.000000000000 C -1.405537089212 -2.464354657831 0.000158086578 12.000000000000 C 1.406576782388 -2.464158053958 0.000031330039 12.000000000000 C -1.406499989011 -0.000117608401 0.000082798928 12.000000000000 C 1.406499620985 0.000117458572 -0.000083632336 12.000000000000 C -0.727555675897 3.672662908309 -0.000172992409 12.000000000000 C 0.726077788215 3.672637266468 -0.000105377650 12.000000000000 C -0.726077840644 -3.672637362967 0.000105491635 12.000000000000 C 0.727555623469 -3.672663004808 0.000173106395 12.000000000000 C -0.727880006110 1.224515848171 -0.000077469953 12.000000000000 C 0.727341077681 1.224499994961 -0.000028400790 12.000000000000 C -0.727341130110 -1.224500091460 0.000028514776 12.000000000000 C 0.727879953681 -1.224515944670 0.000077583939 12.000000000000 H -1.246466207148 7.054051572777 0.000273370515 1.007825032230 H 1.244201704221 7.054127110834 0.000150652336 1.007825032230 H -1.244200808007 -7.054127202081 -0.000150854659 1.007825032230 H 1.246467418959 -7.054051610694 -0.000272625444 1.007825032230 H -2.494391965606 4.934461285139 0.000122284408 1.007825032230 H 2.492563895390 4.935201442600 -0.000399787360 1.007825032230 H -2.492563947818 -4.935201539099 0.000399901345 1.007825032230 H 2.494391891333 -4.934460383075 -0.000122219355 1.007825032230 H -2.492384109869 2.464282798043 0.000305310423 1.007825032230 H 2.491336248859 2.465367168724 -0.000433400062 1.007825032230 H -2.491337249929 -2.465367270476 0.000433830356 1.007825032230 H 2.492382771356 -2.464281954562 -0.000305876455 1.007825032230 H -2.492203242531 -0.000599063628 0.000405080787 1.007825032230 H 2.492203190103 0.000598967129 -0.000404966801 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04415 B = 0.00393 C = 0.00361 [cm^-1] Rotational constants: A = 1323.59424 B = 117.69241 C = 108.08189 [MHz] Nuclear repulsion = 1494.142780311019351 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740369 Total Blocks = 5472 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.034 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3173771194E-05. Reciprocal condition number of the overlap matrix is 6.3280643482E-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 480 480 ------------------------- Total 480 480 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -846.77823420253026 -8.46778e+02 0.00000e+00 @DF-UKS iter 1: -845.71487329393676 1.06336e+00 3.17006e-03 DIIS @DF-UKS iter 2: -845.14220659953844 5.72667e-01 3.62589e-03 DIIS @DF-UKS iter 3: -846.95053692293186 -1.80833e+00 7.53859e-04 DIIS @DF-UKS iter 4: -847.00752135011180 -5.69844e-02 4.82255e-04 DIIS @DF-UKS iter 5: -847.03709239594309 -2.95710e-02 1.21615e-04 DIIS @DF-UKS iter 6: -847.03835976265827 -1.26737e-03 6.92677e-05 DIIS @DF-UKS iter 7: -847.03900265908214 -6.42896e-04 1.62809e-05 DIIS @DF-UKS iter 8: -847.03903566745112 -3.30084e-05 8.37349e-06 DIIS @DF-UKS iter 9: -847.03904912371399 -1.34563e-05 2.14048e-06 DIIS @DF-UKS iter 10: -847.03905150946593 -2.38575e-06 6.86166e-07 DIIS @DF-UKS iter 11: -847.03905164584648 -1.36381e-07 4.34389e-07 DIIS @DF-UKS iter 12: -847.03905166776531 -2.19188e-08 1.83961e-07 DIIS @DF-UKS iter 13: -847.03905167135099 -3.58568e-09 1.13257e-07 DIIS @DF-UKS iter 14: -847.03905167320772 -1.85673e-09 3.74191e-08 DIIS @DF-UKS iter 15: -847.03905167334869 -1.40972e-10 3.66656e-08 DIIS @DF-UKS iter 16: -847.03905167355151 -2.02817e-10 6.40956e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000863654 ; deviation = 8.637e-05 Nbeta = 73.0000678510 ; deviation = 6.785e-05 Ntotal = 147.0001542164 ; deviation = 1.542e-04 @Spin Contamination Metric: 1.287846835E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.628784683E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.054460 2A -10.054458 3A -10.054107 4A -10.054107 5A -10.053525 6A -10.053524 7A -10.053163 8A -10.053163 9A -10.052297 10A -10.052297 11A -10.052250 12A -10.052250 13A -10.052032 14A -10.052019 15A -10.051675 16A -10.051672 17A -10.036860 18A -10.036859 19A -10.036849 20A -10.036848 21A -10.030525 22A -10.030515 23A -0.757541 24A -0.747258 25A -0.724503 26A -0.693595 27A -0.663065 28A -0.654724 29A -0.652905 30A -0.630057 31A -0.610659 32A -0.599510 33A -0.560779 34A -0.543333 35A -0.496323 36A -0.495326 37A -0.479131 38A -0.469873 39A -0.463274 40A -0.448910 41A -0.398052 42A -0.397227 43A -0.395259 44A -0.367614 45A -0.357108 46A -0.345701 47A -0.329562 48A -0.328006 49A -0.323500 50A -0.310838 51A -0.305929 52A -0.298885 53A -0.286733 54A -0.283079 55A -0.282006 56A -0.276186 57A -0.272103 58A -0.268674 59A -0.253945 60A -0.241154 61A -0.237689 62A -0.228076 63A -0.210216 64A -0.207586 65A -0.204266 66A -0.197761 67A -0.185934 68A -0.170727 69A -0.160213 70A -0.141373 71A -0.115075 72A -0.101844 73A -0.054552 74A -0.001642 Alpha Virtual: 75A 0.073328 76A 0.103081 77A 0.119428 78A 0.142096 79A 0.146986 80A 0.146990 81A 0.147624 82A 0.157485 83A 0.160641 84A 0.165335 85A 0.178519 86A 0.183366 87A 0.186217 88A 0.198813 89A 0.199293 90A 0.207830 91A 0.214237 92A 0.221167 93A 0.242655 94A 0.261129 95A 0.266482 96A 0.290630 97A 0.307426 98A 0.311543 99A 0.324027 100A 0.350010 101A 0.359582 102A 0.369388 103A 0.372890 104A 0.375912 105A 0.392455 106A 0.394500 107A 0.404585 108A 0.409235 109A 0.412013 110A 0.415656 111A 0.419922 112A 0.430247 113A 0.442882 114A 0.449506 115A 0.466755 116A 0.488940 117A 0.489227 118A 0.491143 119A 0.496523 120A 0.497700 121A 0.502316 122A 0.503678 123A 0.511307 124A 0.515152 125A 0.517823 126A 0.519733 127A 0.523644 128A 0.528461 129A 0.538136 130A 0.539817 131A 0.541243 132A 0.542371 133A 0.543988 134A 0.546584 135A 0.558567 136A 0.566740 137A 0.572283 138A 0.573536 139A 0.581738 140A 0.582090 141A 0.586271 142A 0.589612 143A 0.598269 144A 0.600314 145A 0.603055 146A 0.605076 147A 0.605498 148A 0.610375 149A 0.611969 150A 0.613321 151A 0.629320 152A 0.636487 153A 0.639836 154A 0.645395 155A 0.655294 156A 0.655407 157A 0.678112 158A 0.696160 159A 0.701702 160A 0.709434 161A 0.711437 162A 0.724197 163A 0.725027 164A 0.727353 165A 0.731215 166A 0.742084 167A 0.743020 168A 0.743861 169A 0.744608 170A 0.745201 171A 0.763568 172A 0.772984 173A 0.777669 174A 0.783524 175A 0.795873 176A 0.801664 177A 0.802472 178A 0.820938 179A 0.828408 180A 0.839831 181A 0.841859 182A 0.843614 183A 0.852388 184A 0.881668 185A 0.883060 186A 0.888705 187A 0.897659 188A 0.903721 189A 0.913336 190A 0.920358 191A 0.922742 192A 0.933350 193A 0.936235 194A 0.952695 195A 0.952763 196A 0.970961 197A 0.970968 198A 0.972711 199A 1.004696 200A 1.021845 201A 1.024000 202A 1.037101 203A 1.048319 204A 1.055037 205A 1.069849 206A 1.084070 207A 1.087532 208A 1.089462 209A 1.091379 210A 1.091386 211A 1.116204 212A 1.129393 213A 1.140721 214A 1.154813 215A 1.154930 216A 1.155728 217A 1.163514 218A 1.180982 219A 1.183773 220A 1.186334 221A 1.186417 222A 1.201257 223A 1.202256 224A 1.204869 225A 1.210313 226A 1.227380 227A 1.227714 228A 1.246475 229A 1.256332 230A 1.257785 231A 1.261853 232A 1.275586 233A 1.280952 234A 1.307426 235A 1.309115 236A 1.323791 237A 1.333566 238A 1.358090 239A 1.363236 240A 1.398181 241A 1.399550 242A 1.427928 243A 1.446733 244A 1.454716 245A 1.474666 246A 1.499997 247A 1.520720 248A 1.525768 249A 1.531621 250A 1.534345 251A 1.552829 252A 1.564383 253A 1.565519 254A 1.571566 255A 1.586646 256A 1.595456 257A 1.601509 258A 1.614730 259A 1.624246 260A 1.628044 261A 1.632672 262A 1.634846 263A 1.650441 264A 1.655968 265A 1.659006 266A 1.659139 267A 1.666251 268A 1.673377 269A 1.676797 270A 1.698434 271A 1.705099 272A 1.711668 273A 1.726521 274A 1.729304 275A 1.743964 276A 1.753119 277A 1.772964 278A 1.798323 279A 1.814617 280A 1.820938 281A 1.825560 282A 1.831923 283A 1.839194 284A 1.845426 285A 1.845689 286A 1.852125 287A 1.856847 288A 1.860827 289A 1.901311 290A 1.916187 291A 1.916368 292A 1.923315 293A 1.929123 294A 1.943216 295A 1.947779 296A 1.950887 297A 1.957538 298A 1.961311 299A 1.975389 300A 1.998467 301A 2.000810 302A 2.006298 303A 2.008054 304A 2.011071 305A 2.015805 306A 2.032918 307A 2.038920 308A 2.039263 309A 2.046085 310A 2.048164 311A 2.053111 312A 2.063602 313A 2.069679 314A 2.071321 315A 2.081791 316A 2.103146 317A 2.121520 318A 2.128513 319A 2.134656 320A 2.142911 321A 2.156851 322A 2.184626 323A 2.208543 324A 2.219186 325A 2.221257 326A 2.224729 327A 2.248830 328A 2.269409 329A 2.284728 330A 2.287597 331A 2.298590 332A 2.327365 333A 2.340726 334A 2.342327 335A 2.350667 336A 2.366100 337A 2.371020 338A 2.396546 339A 2.400428 340A 2.400519 341A 2.408603 342A 2.414452 343A 2.416664 344A 2.455474 345A 2.484471 346A 2.512451 347A 2.522907 348A 2.529534 349A 2.549930 350A 2.554133 351A 2.591910 352A 2.592607 353A 2.602638 354A 2.644461 355A 2.652935 356A 2.662153 357A 2.662509 358A 2.677482 359A 2.690303 360A 2.708081 361A 2.710364 362A 2.717860 363A 2.719109 364A 2.723612 365A 2.738887 366A 2.740343 367A 2.742858 368A 2.751199 369A 2.756338 370A 2.764846 371A 2.784360 372A 2.788343 373A 2.789823 374A 2.793360 375A 2.813165 376A 2.813779 377A 2.816502 378A 2.822389 379A 2.822606 380A 2.826111 381A 2.828341 382A 2.834598 383A 2.857524 384A 2.873001 385A 2.875989 386A 2.891125 387A 2.895119 388A 2.903470 389A 2.908720 390A 2.913951 391A 2.916249 392A 2.936503 393A 2.948760 394A 2.989865 395A 2.991466 396A 2.997634 397A 3.001887 398A 3.035260 399A 3.052493 400A 3.055640 401A 3.065969 402A 3.088475 403A 3.090327 404A 3.123817 405A 3.127904 406A 3.158504 407A 3.187361 408A 3.205225 409A 3.207910 410A 3.288246 411A 3.289151 412A 3.303508 413A 3.331492 414A 3.332980 415A 3.371159 416A 3.419243 417A 3.425211 418A 3.447469 419A 3.485501 420A 3.491050 421A 3.492089 422A 3.492431 423A 3.515624 424A 3.530588 425A 3.549955 426A 3.580574 427A 3.583719 428A 3.601967 429A 3.604592 430A 3.631997 431A 3.658921 432A 3.703596 433A 3.717684 434A 3.752203 435A 3.756580 436A 3.764681 437A 3.771624 438A 3.791854 439A 3.811514 440A 3.812611 441A 4.124901 442A 4.125487 443A 4.138209 444A 4.141334 445A 4.288338 446A 4.291264 447A 4.308000 448A 4.344373 449A 4.357939 450A 4.362264 451A 4.386708 452A 4.517396 453A 4.758899 454A 4.921355 455A 4.924708 456A 4.940725 457A 4.961941 458A 4.968222 459A 23.527674 460A 23.676052 461A 23.821604 462A 23.912204 463A 23.935505 464A 23.949335 465A 23.991055 466A 24.019889 467A 24.026492 468A 24.056239 469A 24.111525 470A 24.119473 471A 24.232510 472A 24.239830 473A 24.243790 474A 24.264410 475A 24.276416 476A 24.283149 477A 24.283441 478A 24.284351 479A 24.330042 480A 24.330487 Beta Occupied: 1A -10.054605 2A -10.054603 3A -10.054251 4A -10.054251 5A -10.053087 6A -10.053087 7A -10.052727 8A -10.052713 9A -10.052713 10A -10.052712 11A -10.052367 12A -10.052365 13A -10.051589 14A -10.051589 15A -10.051565 16A -10.051565 17A -10.034795 18A -10.034794 19A -10.034784 20A -10.034781 21A -10.027814 22A -10.027803 23A -0.755682 24A -0.745524 25A -0.722736 26A -0.691781 27A -0.659702 28A -0.652614 29A -0.650461 30A -0.627331 31A -0.610149 32A -0.596795 33A -0.557292 34A -0.539137 35A -0.494985 36A -0.494484 37A -0.477324 38A -0.467985 39A -0.460963 40A -0.446021 41A -0.397261 42A -0.396334 43A -0.393706 44A -0.366304 45A -0.356159 46A -0.344468 47A -0.328689 48A -0.326834 49A -0.323058 50A -0.309892 51A -0.305097 52A -0.297994 53A -0.285501 54A -0.281445 55A -0.277067 56A -0.274893 57A -0.271097 58A -0.264049 59A -0.253251 60A -0.236662 61A -0.236118 62A -0.227502 63A -0.209717 64A -0.206146 65A -0.198660 66A -0.197320 67A -0.177080 68A -0.164011 69A -0.153425 70A -0.133503 71A -0.112975 72A -0.092588 73A -0.038757 Beta Virtual: 74A 0.041528 75A 0.086448 76A 0.102096 77A 0.129716 78A 0.147188 79A 0.147195 80A 0.150363 81A 0.156412 82A 0.157964 83A 0.165654 84A 0.169522 85A 0.179220 86A 0.183763 87A 0.186773 88A 0.199211 89A 0.199822 90A 0.212244 91A 0.214664 92A 0.221856 93A 0.243086 94A 0.262573 95A 0.270948 96A 0.291409 97A 0.310978 98A 0.311321 99A 0.326213 100A 0.350416 101A 0.361025 102A 0.369425 103A 0.373357 104A 0.376044 105A 0.393603 106A 0.395253 107A 0.404392 108A 0.409081 109A 0.412357 110A 0.416463 111A 0.422132 112A 0.432685 113A 0.444470 114A 0.452101 115A 0.467553 116A 0.489519 117A 0.492656 118A 0.493184 119A 0.499126 120A 0.500247 121A 0.505927 122A 0.507020 123A 0.513490 124A 0.518547 125A 0.519664 126A 0.523495 127A 0.524760 128A 0.537174 129A 0.542998 130A 0.543395 131A 0.543602 132A 0.543899 133A 0.544327 134A 0.548571 135A 0.559476 136A 0.571671 137A 0.573355 138A 0.577697 139A 0.582214 140A 0.583831 141A 0.588069 142A 0.590533 143A 0.599424 144A 0.603647 145A 0.604206 146A 0.606112 147A 0.609492 148A 0.611784 149A 0.614334 150A 0.616452 151A 0.629362 152A 0.640119 153A 0.640617 154A 0.646817 155A 0.658216 156A 0.660263 157A 0.680152 158A 0.696708 159A 0.703399 160A 0.710630 161A 0.712222 162A 0.726271 163A 0.727992 164A 0.729179 165A 0.735280 166A 0.743107 167A 0.743949 168A 0.744669 169A 0.745359 170A 0.745822 171A 0.764230 172A 0.774536 173A 0.777798 174A 0.784794 175A 0.796462 176A 0.803284 177A 0.804938 178A 0.821965 179A 0.829381 180A 0.841031 181A 0.842566 182A 0.844988 183A 0.853245 184A 0.882636 185A 0.885214 186A 0.889573 187A 0.900061 188A 0.904163 189A 0.915004 190A 0.921231 191A 0.923478 192A 0.935018 193A 0.937162 194A 0.953727 195A 0.954025 196A 0.971855 197A 0.972336 198A 0.974489 199A 1.006008 200A 1.023279 201A 1.025194 202A 1.038508 203A 1.048400 204A 1.057679 205A 1.073596 206A 1.086419 207A 1.089754 208A 1.090376 209A 1.092242 210A 1.092354 211A 1.117966 212A 1.130538 213A 1.142837 214A 1.156257 215A 1.157294 216A 1.158075 217A 1.164833 218A 1.183412 219A 1.188076 220A 1.189627 221A 1.189681 222A 1.203076 223A 1.205236 224A 1.205800 225A 1.212883 226A 1.229757 227A 1.231148 228A 1.248790 229A 1.257601 230A 1.260725 231A 1.261927 232A 1.279677 233A 1.282956 234A 1.308913 235A 1.309541 236A 1.324297 237A 1.335365 238A 1.359144 239A 1.364712 240A 1.399716 241A 1.401166 242A 1.429465 243A 1.448263 244A 1.456622 245A 1.476515 246A 1.500619 247A 1.522201 248A 1.526399 249A 1.533016 250A 1.534572 251A 1.553697 252A 1.568295 253A 1.568879 254A 1.572409 255A 1.587144 256A 1.596663 257A 1.604745 258A 1.616642 259A 1.627667 260A 1.631806 261A 1.633107 262A 1.636879 263A 1.652705 264A 1.659238 265A 1.660262 266A 1.660370 267A 1.671252 268A 1.675034 269A 1.677723 270A 1.701080 271A 1.706524 272A 1.713168 273A 1.727198 274A 1.731035 275A 1.744462 276A 1.754048 277A 1.775259 278A 1.798604 279A 1.815467 280A 1.821721 281A 1.827760 282A 1.833288 283A 1.840116 284A 1.846411 285A 1.846663 286A 1.855522 287A 1.857744 288A 1.862525 289A 1.903143 290A 1.916633 291A 1.918682 292A 1.926325 293A 1.930058 294A 1.943419 295A 1.952607 296A 1.955674 297A 1.959418 298A 1.963472 299A 1.976801 300A 1.999774 301A 2.004203 302A 2.008657 303A 2.010488 304A 2.012147 305A 2.022239 306A 2.033568 307A 2.039047 308A 2.041085 309A 2.047040 310A 2.048998 311A 2.056894 312A 2.065806 313A 2.070931 314A 2.072158 315A 2.085871 316A 2.106037 317A 2.121778 318A 2.131314 319A 2.135070 320A 2.142913 321A 2.160440 322A 2.185018 323A 2.209068 324A 2.219624 325A 2.221451 326A 2.228319 327A 2.251790 328A 2.273423 329A 2.285046 330A 2.292908 331A 2.301399 332A 2.327449 333A 2.341262 334A 2.343743 335A 2.351488 336A 2.366282 337A 2.374575 338A 2.398252 339A 2.401744 340A 2.403078 341A 2.408197 342A 2.415295 343A 2.417732 344A 2.456120 345A 2.487354 346A 2.512702 347A 2.525311 348A 2.529696 349A 2.551601 350A 2.555372 351A 2.595279 352A 2.596118 353A 2.606028 354A 2.646114 355A 2.655963 356A 2.663477 357A 2.665092 358A 2.678125 359A 2.693760 360A 2.708527 361A 2.710972 362A 2.718107 363A 2.719998 364A 2.724101 365A 2.739711 366A 2.743772 367A 2.744437 368A 2.751509 369A 2.756651 370A 2.765243 371A 2.784624 372A 2.789304 373A 2.790412 374A 2.793903 375A 2.813770 376A 2.819491 377A 2.822055 378A 2.822968 379A 2.826715 380A 2.827525 381A 2.829037 382A 2.843482 383A 2.858424 384A 2.873786 385A 2.880330 386A 2.892541 387A 2.895514 388A 2.904403 389A 2.910592 390A 2.914164 391A 2.916816 392A 2.940318 393A 2.953762 394A 2.991586 395A 2.996275 396A 2.998386 397A 3.004675 398A 3.035819 399A 3.056512 400A 3.060801 401A 3.066691 402A 3.089473 403A 3.091155 404A 3.124367 405A 3.134238 406A 3.161343 407A 3.189533 408A 3.206386 409A 3.209716 410A 3.288823 411A 3.289675 412A 3.303539 413A 3.332310 414A 3.333484 415A 3.371889 416A 3.419954 417A 3.426041 418A 3.448428 419A 3.485784 420A 3.492207 421A 3.492794 422A 3.493440 423A 3.516365 424A 3.531254 425A 3.551270 426A 3.581339 427A 3.584299 428A 3.602484 429A 3.605075 430A 3.632721 431A 3.659843 432A 3.704186 433A 3.718673 434A 3.754505 435A 3.757495 436A 3.766956 437A 3.772113 438A 3.793600 439A 3.813965 440A 3.815094 441A 4.126165 442A 4.126762 443A 4.139350 444A 4.142483 445A 4.289301 446A 4.292542 447A 4.310862 448A 4.345945 449A 4.360160 450A 4.365338 451A 4.388984 452A 4.519595 453A 4.761505 454A 4.922726 455A 4.926200 456A 4.941923 457A 4.963349 458A 4.970230 459A 23.528337 460A 23.676694 461A 23.822238 462A 23.912859 463A 23.936133 464A 23.949990 465A 23.991715 466A 24.020599 467A 24.027119 468A 24.056819 469A 24.111005 470A 24.118963 471A 24.234371 472A 24.241294 473A 24.245221 474A 24.266387 475A 24.277825 476A 24.283819 477A 24.284107 478A 24.285802 479A 24.330671 480A 24.331118 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.03905167355151 => Energetics <= Nuclear Repulsion Energy = 1494.1427803110193508 One-Electron Energy = -4129.1109586037146073 Two-Electron Energy = 1889.2268171193009039 DFT Exchange-Correlation Energy = -101.2976905001573016 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0390516735518531 UHF NO Occupations: HONO-2 : 72 A 1.9982159 HONO-1 : 73 A 1.9978342 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0021658 LUNO+1 : 76 A 0.0017841 LUNO+2 : 77 A 0.0007902 LUNO+3 : 78 A 0.0005346 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:36:53 2022 Module time: user time = 7233.59 seconds = 120.56 minutes system time = 260.54 seconds = 4.34 minutes total time = 382 seconds = 6.37 minutes Total time: user time = 18369.05 seconds = 306.15 minutes system time = 625.37 seconds = 10.42 minutes total time = 987 seconds = 16.45 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:36:53 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.716916593576 6.108045098172 0.000000056993 12.000000000000 C 0.714786020581 6.108045098172 0.000000056993 12.000000000000 C -0.714786073010 -6.108045194672 0.000000056993 12.000000000000 C 0.716917489790 -6.108045189419 -0.000000259316 12.000000000000 C -1.409352009533 4.935163362982 -0.000061122840 12.000000000000 C 1.407505119599 4.935303952075 -0.000158293391 12.000000000000 C -1.407505172027 -4.935304048574 0.000158407376 12.000000000000 C 1.409351935260 -4.935162460918 0.000061187893 12.000000000000 C -1.406576834816 2.464157957459 -0.000031216053 12.000000000000 C 1.405537036784 2.464354561332 -0.000157972592 12.000000000000 C -1.405537089212 -2.464354657831 0.000158086578 12.000000000000 C 1.406576782388 -2.464158053958 0.000031330039 12.000000000000 C -1.406499989011 -0.000117608401 0.000082798928 12.000000000000 C 1.406499620985 0.000117458572 -0.000083632336 12.000000000000 C -0.727555675897 3.672662908309 -0.000172992409 12.000000000000 C 0.726077788215 3.672637266468 -0.000105377650 12.000000000000 C -0.726077840644 -3.672637362967 0.000105491635 12.000000000000 C 0.727555623469 -3.672663004808 0.000173106395 12.000000000000 C -0.727880006110 1.224515848171 -0.000077469953 12.000000000000 C 0.727341077681 1.224499994961 -0.000028400790 12.000000000000 C -0.727341130110 -1.224500091460 0.000028514776 12.000000000000 C 0.727879953681 -1.224515944670 0.000077583939 12.000000000000 H -1.246466207148 7.054051572777 0.000273370515 1.007825032230 H 1.244201704221 7.054127110834 0.000150652336 1.007825032230 H -1.244200808007 -7.054127202081 -0.000150854659 1.007825032230 H 1.246467418959 -7.054051610694 -0.000272625444 1.007825032230 H -2.494391965606 4.934461285139 0.000122284408 1.007825032230 H 2.492563895390 4.935201442600 -0.000399787360 1.007825032230 H -2.492563947818 -4.935201539099 0.000399901345 1.007825032230 H 2.494391891333 -4.934460383075 -0.000122219355 1.007825032230 H -2.492384109869 2.464282798043 0.000305310423 1.007825032230 H 2.491336248859 2.465367168724 -0.000433400062 1.007825032230 H -2.491337249929 -2.465367270476 0.000433830356 1.007825032230 H 2.492382771356 -2.464281954562 -0.000305876455 1.007825032230 H -2.492203242531 -0.000599063628 0.000405080787 1.007825032230 H 2.492203190103 0.000598967129 -0.000404966801 1.007825032230 Nuclear repulsion = 1494.142780311019351 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740369 Total Blocks = 5472 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.011544125767 -0.009549855869 -0.000017530600 2 0.011532567685 -0.009584007649 0.000004831040 3 -0.011533421804 0.009583836980 -0.000004781000 4 0.011544667265 0.009549421134 0.000017434400 5 -0.002565018433 0.012075398452 -0.000002632298 6 0.002549790577 0.012014724544 0.000004008080 7 -0.002549867577 -0.012014627458 -0.000004011309 8 0.002564831760 -0.012074442748 0.000002658021 9 -0.001901436938 0.010930100252 -0.000002170810 10 0.001894366668 0.010844888092 0.000004178453 11 -0.001893858033 -0.010844785858 -0.000004214946 12 0.001902243238 -0.010930275135 0.000002186239 13 -0.001256573183 0.000044037468 -0.000003188038 14 0.001256098856 -0.000044045338 0.000003013527 15 -0.002160027605 -0.013500368833 -0.000028711673 16 0.002162570798 -0.013575141101 0.000029236522 17 -0.002162507200 0.013575086512 -0.000029254131 18 0.002160241011 0.013499929895 0.000028717537 19 0.004285124322 -0.006387025216 -0.000029945406 20 -0.004284359627 -0.006452435445 0.000031089296 21 0.004284486364 0.006452397898 -0.000031008055 22 -0.004284913445 0.006387077865 0.000030028759 23 0.000354153561 -0.001398359829 0.000005012938 24 -0.000361285686 -0.001398533388 0.000006145875 25 0.000361490408 0.001398742459 -0.000006161981 26 -0.000354087878 0.001398220268 -0.000004968418 27 0.001084113635 0.000314389245 0.000006044655 28 -0.001073631804 0.000339841995 -0.000010194717 29 0.001073635688 -0.000339841457 0.000010193999 30 -0.001084088496 -0.000314442761 -0.000006051939 31 0.000854067488 0.000168306060 0.000012044523 32 -0.000860234988 0.000208337808 -0.000010687266 33 0.000859616831 -0.000208343901 0.000010705563 34 -0.000854870532 -0.000168203914 -0.000012065209 35 0.000747553249 -0.000020193826 0.000011515316 36 -0.000747310403 0.000020192727 -0.000011466973 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:37:45 2022 Module time: user time = 799.87 seconds = 13.33 minutes system time = 21.72 seconds = 0.36 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 19168.96 seconds = 319.48 minutes system time = 647.09 seconds = 10.78 minutes total time = 1039 seconds = 17.32 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ---Fragment 1 Bond Connectivity--- 1 : 2 5 23 2 : 1 6 24 3 : 4 7 25 4 : 3 8 26 5 : 1 15 27 6 : 2 16 28 7 : 3 17 29 8 : 4 18 30 9 : 15 19 31 10 : 16 20 32 11 : 17 21 33 12 : 18 22 34 13 : 19 21 35 14 : 20 22 36 15 : 5 9 16 16 : 6 10 15 17 : 7 11 18 18 : 8 12 17 19 : 9 13 20 20 : 10 14 19 21 : 11 13 22 22 : 12 14 21 23 : 1 24 : 2 25 : 3 26 : 4 27 : 5 28 : 6 29 : 7 30 : 8 31 : 9 32 : 10 33 : 11 34 : 12 35 : 13 36 : 14 ---Fragment 1 Geometry and Gradient--- C -1.3547760167 11.5425323975 0.0000001077 C 1.3507498172 11.5425323975 0.0000001077 C -1.3507499163 -11.5425325798 0.0000001077 C 1.3547777103 -11.5425325699 -0.0000004900 C -2.6632893124 9.3261071404 -0.0001155054 C 2.6597991962 9.3263728153 -0.0002991312 C -2.6597992953 -9.3263729977 0.0002993466 C 2.6632891720 -9.3261054358 0.0001156284 C -2.6580449922 4.6565836695 -0.0000589898 C 2.6560800587 4.6569551969 -0.0002985249 C -2.6560801578 -4.6569553793 0.0002987403 C 2.6580448931 -4.6565838518 0.0000592052 C -2.6578997747 -0.0002222477 0.0001564673 C 2.6578990792 0.0002219645 -0.0001580422 C -1.3748809685 6.9403270478 -0.0003269083 C 1.3720881655 6.9402785918 -0.0001991349 C -1.3720882646 -6.9402787741 0.0001993503 C 1.3748808694 -6.9403272302 0.0003271237 C -1.3754938637 2.3139995893 -0.0001463970 C 1.3744754366 2.3139696311 -0.0000536697 C -1.3744755357 -2.3139698135 0.0000538851 C 1.3754937647 -2.3139997717 0.0001466124 H -2.3554797561 13.3302255474 0.0005165954 H 2.3512004658 13.3303682936 0.0002846917 H -2.3511987722 -13.3303684661 -0.0002850740 H 2.3554820461 -13.3302256191 -0.0005151874 H -4.7137176645 9.3247804056 0.0002310840 H 4.7102631125 9.3261791005 -0.0007554886 H -4.7102632116 -9.3261792828 0.0007557040 H 4.7137175242 -9.3247787009 -0.0002309611 H -4.7099233671 4.6568195840 0.0005769531 H 4.7079431968 4.6588687476 -0.0008190074 H -4.7079450885 -4.6588689399 0.0008198206 H 4.7099208377 -4.6568179900 -0.0005780227 H -4.7095815774 -0.0011320662 0.0007654917 H 4.7095814783 0.0011318838 -0.0007652763 -0.0115441258 -0.0095498559 -0.0000175306 0.0115325677 -0.0095840076 0.0000048310 -0.0115334218 0.0095838370 -0.0000047810 0.0115446673 0.0095494211 0.0000174344 -0.0025650184 0.0120753985 -0.0000026323 0.0025497906 0.0120147245 0.0000040081 -0.0025498676 -0.0120146275 -0.0000040113 0.0025648318 -0.0120744427 0.0000026580 -0.0019014369 0.0109301003 -0.0000021708 0.0018943667 0.0108448881 0.0000041785 -0.0018938580 -0.0108447859 -0.0000042149 0.0019022432 -0.0109302751 0.0000021862 -0.0012565732 0.0000440375 -0.0000031880 0.0012560989 -0.0000440453 0.0000030135 -0.0021600276 -0.0135003688 -0.0000287117 0.0021625708 -0.0135751411 0.0000292365 -0.0021625072 0.0135750865 -0.0000292541 0.0021602410 0.0134999299 0.0000287175 0.0042851243 -0.0063870252 -0.0000299454 -0.0042843596 -0.0064524354 0.0000310893 0.0042844864 0.0064523979 -0.0000310081 -0.0042849134 0.0063870779 0.0000300288 0.0003541536 -0.0013983598 0.0000050129 -0.0003612857 -0.0013985334 0.0000061459 0.0003614904 0.0013987425 -0.0000061620 -0.0003540879 0.0013982203 -0.0000049684 0.0010841136 0.0003143892 0.0000060447 -0.0010736318 0.0003398420 -0.0000101947 0.0010736357 -0.0003398415 0.0000101940 -0.0010840885 -0.0003144428 -0.0000060519 0.0008540675 0.0001683061 0.0000120445 -0.0008602350 0.0002083378 -0.0000106873 0.0008596168 -0.0002083439 0.0000107056 -0.0008548705 -0.0001682039 -0.0000120652 0.0007475532 -0.0000201938 0.0000115153 -0.0007473104 0.0000201927 -0.0000114670 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.354776 -0.716917 R(1,Y) = 11.542532 6.108045 R(1,Z) = 0.000000 0.000000 R(2,X) = 1.350750 0.714786 R(2,Y) = 11.542532 6.108045 R(2,Z) = 0.000000 0.000000 R(3,X) = -1.350750 -0.714786 R(3,Y) = -11.542533 -6.108045 R(3,Z) = 0.000000 0.000000 R(4,X) = 1.354778 0.716917 R(4,Y) = -11.542533 -6.108045 R(4,Z) = -0.000000 -0.000000 R(5,X) = -2.663289 -1.409352 R(5,Y) = 9.326107 4.935163 R(5,Z) = -0.000116 -0.000061 R(6,X) = 2.659799 1.407505 R(6,Y) = 9.326373 4.935304 R(6,Z) = -0.000299 -0.000158 R(7,X) = -2.659799 -1.407505 R(7,Y) = -9.326373 -4.935304 R(7,Z) = 0.000299 0.000158 R(8,X) = 2.663289 1.409352 R(8,Y) = -9.326105 -4.935162 R(8,Z) = 0.000116 0.000061 R(9,X) = -2.658045 -1.406577 R(9,Y) = 4.656584 2.464158 R(9,Z) = -0.000059 -0.000031 R(10,X) = 2.656080 1.405537 R(10,Y) = 4.656955 2.464355 R(10,Z) = -0.000299 -0.000158 R(11,X) = -2.656080 -1.405537 R(11,Y) = -4.656955 -2.464355 R(11,Z) = 0.000299 0.000158 R(12,X) = 2.658045 1.406577 R(12,Y) = -4.656584 -2.464158 R(12,Z) = 0.000059 0.000031 R(13,X) = -2.657900 -1.406500 R(13,Y) = -0.000222 -0.000118 R(13,Z) = 0.000156 0.000083 R(14,X) = 2.657899 1.406500 R(14,Y) = 0.000222 0.000117 R(14,Z) = -0.000158 -0.000084 R(15,X) = -1.374881 -0.727556 R(15,Y) = 6.940327 3.672663 R(15,Z) = -0.000327 -0.000173 R(16,X) = 1.372088 0.726078 R(16,Y) = 6.940279 3.672637 R(16,Z) = -0.000199 -0.000105 R(17,X) = -1.372088 -0.726078 R(17,Y) = -6.940279 -3.672637 R(17,Z) = 0.000199 0.000105 R(18,X) = 1.374881 0.727556 R(18,Y) = -6.940327 -3.672663 R(18,Z) = 0.000327 0.000173 R(19,X) = -1.375494 -0.727880 R(19,Y) = 2.314000 1.224516 R(19,Z) = -0.000146 -0.000077 R(20,X) = 1.374475 0.727341 R(20,Y) = 2.313970 1.224500 R(20,Z) = -0.000054 -0.000028 R(21,X) = -1.374476 -0.727341 R(21,Y) = -2.313970 -1.224500 R(21,Z) = 0.000054 0.000029 R(22,X) = 1.375494 0.727880 R(22,Y) = -2.314000 -1.224516 R(22,Z) = 0.000147 0.000078 R(23,X) = -2.355480 -1.246466 R(23,Y) = 13.330226 7.054052 R(23,Z) = 0.000517 0.000273 R(24,X) = 2.351200 1.244202 R(24,Y) = 13.330368 7.054127 R(24,Z) = 0.000285 0.000151 R(25,X) = -2.351199 -1.244201 R(25,Y) = -13.330368 -7.054127 R(25,Z) = -0.000285 -0.000151 R(26,X) = 2.355482 1.246467 R(26,Y) = -13.330226 -7.054052 R(26,Z) = -0.000515 -0.000273 R(27,X) = -4.713718 -2.494392 R(27,Y) = 9.324780 4.934461 R(27,Z) = 0.000231 0.000122 R(28,X) = 4.710263 2.492564 R(28,Y) = 9.326179 4.935201 R(28,Z) = -0.000755 -0.000400 R(29,X) = -4.710263 -2.492564 R(29,Y) = -9.326179 -4.935202 R(29,Z) = 0.000756 0.000400 R(30,X) = 4.713718 2.494392 R(30,Y) = -9.324779 -4.934460 R(30,Z) = -0.000231 -0.000122 R(31,X) = -4.709923 -2.492384 R(31,Y) = 4.656820 2.464283 R(31,Z) = 0.000577 0.000305 R(32,X) = 4.707943 2.491336 R(32,Y) = 4.658869 2.465367 R(32,Z) = -0.000819 -0.000433 R(33,X) = -4.707945 -2.491337 R(33,Y) = -4.658869 -2.465367 R(33,Z) = 0.000820 0.000434 R(34,X) = 4.709921 2.492383 R(34,Y) = -4.656818 -2.464282 R(34,Z) = -0.000578 -0.000306 R(35,X) = -4.709582 -2.492203 R(35,Y) = -0.001132 -0.000599 R(35,Z) = 0.000765 0.000405 R(36,X) = 4.709581 2.492203 R(36,Y) = 0.001132 0.000599 R(36,Z) = -0.000765 -0.000405 Current energy : -847.0390516736 Using model Hessian from Lindh (1995). - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.705526 1.431703 R(1,5) = 2.573859 1.362027 R(1,23) = 2.048720 1.084136 R(2,6) = 2.573902 1.362050 R(2,24) = 2.048721 1.084137 R(3,4) = 2.705528 1.431704 R(3,7) = 2.573902 1.362050 R(3,25) = 2.048720 1.084136 R(4,8) = 2.573859 1.362028 R(4,26) = 2.048721 1.084136 R(5,15) = 2.711447 1.434836 R(5,27) = 2.050429 1.085040 R(6,16) = 2.711392 1.434807 R(6,28) = 2.050464 1.085059 R(7,17) = 2.711392 1.434807 R(7,29) = 2.050464 1.085059 R(8,18) = 2.711445 1.434835 R(8,30) = 2.050429 1.085040 R(9,15) = 2.619541 1.386201 R(9,19) = 2.670700 1.413273 R(9,31) = 2.051878 1.085807 R(10,16) = 2.619580 1.386222 R(10,20) = 2.670598 1.413219 R(10,32) = 2.051864 1.085800 R(11,17) = 2.619580 1.386222 R(11,21) = 2.670598 1.413219 R(11,33) = 2.051866 1.085801 R(12,18) = 2.619541 1.386201 R(12,22) = 2.670700 1.413273 R(12,34) = 2.051876 1.085806 R(13,19) = 2.645787 1.400090 R(13,21) = 2.645866 1.400132 R(13,35) = 2.051682 1.085703 R(14,20) = 2.645866 1.400132 R(14,22) = 2.645786 1.400090 R(14,36) = 2.051683 1.085704 R(15,16) = 2.746969 1.453633 R(17,18) = 2.746969 1.453633 R(19,20) = 2.749969 1.455221 R(21,22) = 2.749969 1.455221 B(1,2,6) = 2.104337 120.569655 B(1,2,24) = 2.080971 119.230831 B(1,5,15) = 2.113122 121.072962 B(1,5,27) = 2.104753 120.593444 B(2,1,5) = 2.104106 120.556372 B(2,1,23) = 2.081112 119.238957 B(2,6,16) = 2.113171 121.075799 B(2,6,28) = 2.104432 120.575068 B(3,4,8) = 2.104105 120.556316 B(3,4,26) = 2.081113 119.238973 B(3,7,17) = 2.113171 121.075799 B(3,7,29) = 2.104432 120.575068 B(4,3,7) = 2.104337 120.569654 B(4,3,25) = 2.080970 119.230788 B(4,8,18) = 2.113122 121.073001 B(4,8,30) = 2.104752 120.593388 B(5,1,23) = 2.097967 120.204670 B(5,15,9) = 2.134521 122.299062 B(5,15,16) = 2.065975 118.371676 B(6,2,24) = 2.097877 120.199514 B(6,16,10) = 2.134449 122.294897 B(6,16,15) = 2.065659 118.353535 B(7,3,25) = 2.097878 120.199558 B(7,17,11) = 2.134449 122.294897 B(7,17,18) = 2.065659 118.353535 B(8,4,26) = 2.097968 120.204710 B(8,18,12) = 2.134521 122.299044 B(8,18,17) = 2.065976 118.371694 B(9,15,16) = 2.082688 119.329260 B(9,19,13) = 2.134658 122.306904 B(9,19,20) = 2.071725 118.701072 B(10,16,15) = 2.083078 119.351567 B(10,20,14) = 2.134618 122.304599 B(10,20,19) = 2.071320 118.677875 B(11,17,18) = 2.083078 119.351567 B(11,21,13) = 2.134618 122.304586 B(11,21,22) = 2.071320 118.677875 B(12,18,17) = 2.082688 119.329260 B(12,22,14) = 2.134658 122.306914 B(12,22,21) = 2.071725 118.701072 B(13,19,20) = 2.076803 118.992023 B(13,21,22) = 2.077248 119.017538 B(14,20,19) = 2.077248 119.017525 B(14,22,21) = 2.076802 118.992012 B(15,5,27) = 2.065311 118.333593 B(15,9,19) = 2.128766 121.969280 B(15,9,31) = 2.082591 119.323684 B(16,6,28) = 2.065582 118.349133 B(16,10,20) = 2.128795 121.970943 B(16,10,32) = 2.082128 119.297123 B(17,7,29) = 2.065582 118.349133 B(17,11,21) = 2.128795 121.970943 B(17,11,33) = 2.082128 119.297123 B(18,8,30) = 2.065311 118.333611 B(18,12,22) = 2.128766 121.969280 B(18,12,34) = 2.082592 119.323733 B(19,9,31) = 2.071829 118.707035 B(19,13,21) = 2.129135 121.990438 B(19,13,35) = 2.077257 119.018056 B(20,10,32) = 2.072263 118.731934 B(20,14,22) = 2.129135 121.990461 B(20,14,36) = 2.076793 118.991490 B(21,11,33) = 2.072263 118.731934 B(21,13,35) = 2.076794 118.991505 B(22,12,34) = 2.071828 118.706985 B(22,14,36) = 2.077257 119.018048 D(1,2,6,16) = -0.000182 -0.010416 D(1,2,6,28) = 3.141334 179.985190 D(1,5,15,9) = 3.141417 179.989930 D(1,5,15,16) = 0.000090 0.005129 D(2,1,5,15) = -0.000037 -0.002145 D(2,1,5,27) = 3.141396 179.988747 D(2,6,16,10) = -3.141503 -179.994856 D(2,6,16,15) = 0.000231 0.013219 D(3,4,8,18) = 0.000037 0.002119 D(3,4,8,30) = -3.141397 -179.988761 D(3,7,17,11) = 3.141503 179.994856 D(3,7,17,18) = -0.000231 -0.013219 D(4,3,7,17) = 0.000182 0.010401 D(4,3,7,29) = -3.141334 -179.985204 D(4,8,18,12) = -3.141417 -179.989917 D(4,8,18,17) = -0.000089 -0.005118 D(5,1,2,6) = 0.000083 0.004748 D(5,1,2,24) = -3.141486 -179.993868 D(5,15,9,19) = -3.141538 -179.996879 D(5,15,9,31) = -0.000141 -0.008087 D(5,15,16,6) = -0.000181 -0.010356 D(5,15,16,10) = 3.141549 179.997476 D(6,2,1,23) = 3.141439 179.991183 D(6,16,10,20) = 3.141529 179.996324 D(6,16,10,32) = -0.000202 -0.011572 D(6,16,15,9) = -3.141516 -179.995620 D(7,3,4,8) = -0.000082 -0.004720 D(7,3,4,26) = -3.141440 -179.991240 D(7,17,11,21) = -3.141529 -179.996324 D(7,17,11,33) = 0.000202 0.011591 D(7,17,18,8) = 0.000181 0.010358 D(7,17,18,12) = 3.141516 179.995620 D(8,4,3,25) = 3.141486 179.993863 D(8,18,12,22) = 3.141538 179.996876 D(8,18,12,34) = 0.000142 0.008125 D(8,18,17,11) = -3.141549 -179.997474 D(9,15,5,27) = -0.000020 -0.001162 D(9,15,16,10) = 0.000213 0.012212 D(9,19,13,21) = 3.141593 180.000000 D(9,19,13,35) = -0.000165 -0.009445 D(9,19,20,10) = -0.000179 -0.010240 D(9,19,20,14) = 3.141593 180.000000 D(10,16,6,28) = 0.000165 0.009442 D(10,20,14,22) = 3.141566 179.998454 D(10,20,14,36) = -0.000183 -0.010490 D(10,20,19,13) = -3.141566 -179.998476 D(11,17,7,29) = -0.000165 -0.009442 D(11,17,18,12) = -0.000213 -0.012212 D(11,21,13,19) = -3.141566 -179.998499 D(11,21,13,35) = 0.000185 0.010594 D(11,21,22,12) = 0.000179 0.010240 D(11,21,22,14) = 3.141565 179.998431 D(12,18,8,30) = 0.000020 0.001165 D(12,22,14,20) = 3.141593 180.000000 D(12,22,14,36) = 0.000163 0.009342 D(12,22,21,13) = 3.141593 180.000000 D(13,19,9,15) = 3.141578 179.999132 D(13,19,9,31) = 0.000179 0.010274 D(13,19,20,14) = 0.000213 0.012225 D(13,21,11,17) = 3.141593 180.000000 D(13,21,11,33) = -0.000136 -0.007764 D(13,21,22,14) = -0.000213 -0.012225 D(14,20,10,16) = 3.141593 180.000000 D(14,20,10,32) = 0.000134 0.007699 D(14,22,12,18) = -3.141577 -179.999087 D(14,22,12,34) = -0.000179 -0.010269 D(15,5,1,23) = -3.141391 -179.988449 D(15,9,19,20) = 0.000197 0.011307 D(15,16,6,28) = -3.141287 -179.982482 D(15,16,10,20) = -0.000206 -0.011829 D(15,16,10,32) = 3.141248 179.980274 D(16,6,2,24) = 3.141386 179.988187 D(16,10,20,19) = 0.000191 0.010917 D(16,15,5,27) = -3.141348 -179.985964 D(16,15,9,19) = -0.000213 -0.012217 D(16,15,9,31) = 3.141184 179.976575 D(17,7,3,25) = -3.141386 -179.988167 D(17,11,21,22) = -0.000191 -0.010917 D(17,18,8,30) = 3.141348 179.985964 D(17,18,12,22) = 0.000213 0.012217 D(17,18,12,34) = -3.141183 -179.976534 D(18,8,4,26) = 3.141392 179.988509 D(18,12,22,21) = -0.000197 -0.011307 D(18,17,7,29) = 3.141287 179.982482 D(18,17,11,21) = 0.000206 0.011829 D(18,17,11,33) = -3.141248 -179.980255 D(19,13,21,22) = 0.000219 0.012562 D(19,20,10,32) = -3.141265 -179.981230 D(19,20,14,22) = -0.000221 -0.012654 D(19,20,14,36) = 3.141216 179.978402 D(20,14,22,21) = 0.000221 0.012650 D(20,19,9,31) = -3.141201 -179.977551 D(20,19,13,21) = -0.000219 -0.012559 D(20,19,13,35) = 3.141215 179.978346 D(21,22,12,34) = 3.141200 179.977510 D(21,22,14,36) = -3.141216 -179.978403 D(22,21,11,33) = 3.141265 179.981211 D(22,21,13,35) = -3.141215 -179.978345 D(23,1,2,24) = -0.000130 -0.007433 D(23,1,5,27) = 0.000043 0.002443 D(24,2,6,28) = -0.000283 -0.016208 D(25,3,4,26) = 0.000128 0.007343 D(25,3,7,29) = 0.000283 0.016227 D(26,4,8,30) = -0.000041 -0.002372 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.23089 Projected energy change by RFO approximation: 0.0006524932 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.716917 0.095109 0.003663 -0.713254 2 R(1,Y) = 6.108045 0.078679 0.032715 6.140760 3 R(1,Z) = 0.000000 0.000144 0.000150 0.000150 4 R(2,X) = 0.714786 -0.095014 -0.003635 0.711151 5 R(2,Y) = 6.108045 0.078960 0.032882 6.140927 6 R(2,Z) = 0.000000 -0.000040 -0.000065 -0.000065 7 R(3,X) = -0.714786 0.095021 0.003636 -0.711150 8 R(3,Y) = -6.108045 -0.078959 -0.032882 -6.140927 9 R(3,Z) = 0.000000 0.000039 0.000065 0.000065 10 R(4,X) = 0.716917 -0.095113 -0.003663 0.713254 11 R(4,Y) = -6.108045 -0.078675 -0.032715 -6.140760 12 R(4,Z) = -0.000000 -0.000144 -0.000149 -0.000149 13 R(5,X) = -1.409352 0.021132 0.007828 -1.401524 14 R(5,Y) = 4.935163 -0.099486 0.020940 4.956103 15 R(5,Z) = -0.000061 0.000022 0.000242 0.000181 16 R(6,X) = 1.407505 -0.021007 -0.007730 1.399775 17 R(6,Y) = 4.935304 -0.098986 0.021173 4.956477 18 R(6,Z) = -0.000158 -0.000033 -0.000032 -0.000190 19 R(7,X) = -1.407505 0.021008 0.007730 -1.399775 20 R(7,Y) = -4.935304 0.098985 -0.021173 -4.956477 21 R(7,Z) = 0.000158 0.000033 0.000032 0.000190 22 R(8,X) = 1.409352 -0.021131 -0.007828 1.401524 23 R(8,Y) = -4.935162 0.099478 -0.020940 -4.956102 24 R(8,Z) = 0.000061 -0.000022 -0.000242 -0.000181 25 R(9,X) = -1.406577 0.015665 0.005681 -1.400896 26 R(9,Y) = 2.464158 -0.090050 0.009584 2.473742 27 R(9,Z) = -0.000031 0.000018 0.000156 0.000125 28 R(10,X) = 1.405537 -0.015607 -0.005569 1.399968 29 R(10,Y) = 2.464355 -0.089348 0.009798 2.474153 30 R(10,Z) = -0.000158 -0.000034 -0.000130 -0.000288 31 R(11,X) = -1.405537 0.015603 0.005569 -1.399968 32 R(11,Y) = -2.464355 0.089347 -0.009798 -2.474153 33 R(11,Z) = 0.000158 0.000035 0.000130 0.000288 34 R(12,X) = 1.406577 -0.015672 -0.005681 1.400895 35 R(12,Y) = -2.464158 0.090051 -0.009584 -2.473742 36 R(12,Z) = 0.000031 -0.000018 -0.000156 -0.000125 37 R(13,X) = -1.406500 0.010353 0.004462 -1.402038 38 R(13,Y) = -0.000118 -0.000363 -0.000099 -0.000216 39 R(13,Z) = 0.000083 0.000026 0.000130 0.000213 40 R(14,X) = 1.406500 -0.010349 -0.004462 1.402037 41 R(14,Y) = 0.000117 0.000363 0.000099 0.000216 42 R(14,Z) = -0.000084 -0.000025 -0.000129 -0.000213 43 R(15,X) = -0.727556 0.017796 0.002043 -0.725513 44 R(15,Y) = 3.672663 0.111226 0.021917 3.694580 45 R(15,Z) = -0.000173 0.000237 0.000274 0.000101 46 R(16,X) = 0.726078 -0.017817 -0.001919 0.724158 47 R(16,Y) = 3.672637 0.111842 0.022119 3.694756 48 R(16,Z) = -0.000105 -0.000241 -0.000114 -0.000220 49 R(17,X) = -0.726078 0.017816 0.001919 -0.724158 50 R(17,Y) = -3.672637 -0.111841 -0.022119 -3.694756 51 R(17,Z) = 0.000105 0.000241 0.000114 0.000220 52 R(18,X) = 0.727556 -0.017798 -0.002043 0.725513 53 R(18,Y) = -3.672663 -0.111222 -0.021917 -3.694580 54 R(18,Z) = 0.000173 -0.000237 -0.000274 -0.000101 55 R(19,X) = -0.727880 -0.035304 -0.000203 -0.728083 56 R(19,Y) = 1.224516 0.052621 0.007878 1.232394 57 R(19,Z) = -0.000077 0.000247 0.000197 0.000120 58 R(20,X) = 0.727341 0.035298 0.000268 0.727609 59 R(20,Y) = 1.224500 0.053160 0.008082 1.232582 60 R(20,Z) = -0.000028 -0.000256 -0.000192 -0.000220 61 R(21,X) = -0.727341 -0.035299 -0.000269 -0.727610 62 R(21,Y) = -1.224500 -0.053160 -0.008082 -1.232582 63 R(21,Z) = 0.000029 0.000255 0.000191 0.000220 64 R(22,X) = 0.727880 0.035302 0.000203 0.728083 65 R(22,Y) = -1.224516 -0.052621 -0.007878 -1.232394 66 R(22,Z) = 0.000078 -0.000247 -0.000198 -0.000120 67 R(23,X) = -1.246466 -0.002918 0.000465 -1.246002 68 R(23,Y) = 7.054052 0.011521 0.032447 7.086499 69 R(23,Z) = 0.000273 -0.000041 -0.000154 0.000120 70 R(24,X) = 1.244202 0.002977 -0.000541 1.243661 71 R(24,Y) = 7.054127 0.011522 0.032676 7.086803 72 R(24,Z) = 0.000151 -0.000051 -0.000303 -0.000152 73 R(25,X) = -1.244201 -0.002978 0.000541 -1.243660 74 R(25,Y) = -7.054127 -0.011524 -0.032676 -7.086803 75 R(25,Z) = -0.000151 0.000051 0.000303 0.000153 76 R(26,X) = 1.246467 0.002917 -0.000465 1.246002 77 R(26,Y) = -7.054052 -0.011520 -0.032447 -7.086498 78 R(26,Z) = -0.000273 0.000041 0.000153 -0.000120 79 R(27,X) = -2.494392 -0.008932 0.006613 -2.487779 80 R(27,Y) = 4.934461 -0.002590 0.016336 4.950797 81 R(27,Z) = 0.000122 -0.000050 -0.000012 0.000110 82 R(28,X) = 2.492564 0.008845 -0.006525 2.486039 83 R(28,Y) = 4.935201 -0.002800 0.016495 4.951696 84 R(28,Z) = -0.000400 0.000084 0.000225 -0.000175 85 R(29,X) = -2.492564 -0.008845 0.006525 -2.486039 86 R(29,Y) = -4.935202 0.002800 -0.016495 -4.951697 87 R(29,Z) = 0.000400 -0.000084 -0.000225 0.000175 88 R(30,X) = 2.494392 0.008932 -0.006613 2.487779 89 R(30,Y) = -4.934460 0.002591 -0.016336 -4.950797 90 R(30,Z) = -0.000122 0.000050 0.000012 -0.000110 91 R(31,X) = -2.492384 -0.007036 0.004723 -2.487662 92 R(31,Y) = 2.464283 -0.001387 0.007028 2.471311 93 R(31,Z) = 0.000305 -0.000099 -0.000247 0.000058 94 R(32,X) = 2.491336 0.007087 -0.004602 2.486734 95 R(32,Y) = 2.465367 -0.001716 0.007031 2.472398 96 R(32,Z) = -0.000433 0.000088 0.000205 -0.000229 97 R(33,X) = -2.491337 -0.007082 0.004603 -2.486734 98 R(33,Y) = -2.465367 0.001716 -0.007031 -2.472398 99 R(33,Z) = 0.000434 -0.000088 -0.000205 0.000229 100 R(34,X) = 2.492383 0.007043 -0.004722 2.487661 101 R(34,Y) = -2.464282 0.001386 -0.007028 -2.471310 102 R(34,Z) = -0.000306 0.000099 0.000248 -0.000058 103 R(35,X) = -2.492203 -0.006159 0.003627 -2.488576 104 R(35,Y) = -0.000599 0.000166 0.000024 -0.000575 105 R(35,Z) = 0.000405 -0.000095 -0.000240 0.000165 106 R(36,X) = 2.492203 0.006157 -0.003627 2.488576 107 R(36,Y) = 0.000599 -0.000166 -0.000024 0.000575 108 R(36,Z) = -0.000405 0.000094 0.000240 -0.000165 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -847.03905167 -8.47e+02 1.36e-02 5.27e-03 o 6.21e-02 2.22e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7132537847 6.1407599728 0.0001496995 C 0.7111505501 6.1409271687 -0.0000647459 C -0.7111502004 -6.1409272360 0.0000648755 C 0.7132544478 -6.1407597856 -0.0001492503 C -1.4015241069 4.9561031050 0.0001809748 C 1.3997749112 4.9564771683 -0.0001899569 C -1.3997746980 -4.9564773909 0.0001900954 C 1.4015241058 -4.9561024736 -0.0001809065 C -1.4008956645 2.4737417506 0.0001245794 C 1.3999681528 2.4741529281 -0.0002878756 C -1.3999683171 -2.4741531063 0.0002879561 C 1.4008953968 -2.4737415933 -0.0001248970 C -1.4020376405 -0.0002163060 0.0002131877 C 1.4020371273 0.0002162543 -0.0002128884 C -0.7255128785 3.6945797515 0.0001012049 C 0.7241583136 3.6947558643 -0.0002198089 C -0.7241584021 -3.6947559326 0.0002199059 C 0.7255127515 -3.6945796599 -0.0001013614 C -0.7280830141 1.2323941431 0.0001197014 C 0.7276092485 1.2325816965 -0.0002200559 C -0.7276096322 -1.2325817361 0.0002198787 C 0.7280825965 -1.2323940885 -0.0001200246 H -1.2460015278 7.0864986286 0.0001197344 H 1.2436608878 7.0868030443 -0.0001523688 H -1.2436599193 -7.0868032717 0.0001525817 H 1.2460023374 -7.0864982946 -0.0001197650 H -2.4877787031 4.9507974474 0.0001103854 H 2.4860387457 4.9516961342 -0.0001748803 H -2.4860385385 -4.9516965522 0.0001750421 H 2.4877786744 -4.9507968357 -0.0001103454 H -2.4876615349 2.4713110923 0.0000584018 H 2.4867338636 2.4723979645 -0.0002285916 H -2.4867343112 -2.4723982564 0.0002286912 H 2.4876608445 -2.4713103641 -0.0000583028 H -2.4885763045 -0.0005753549 0.0001648799 H 2.4885758458 0.0005753468 -0.0001651042 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.713253756984 6.140759972990 0.000149685735 C 0.711150583405 6.140927168849 -0.000064759569 C -0.711150172655 -6.140927284088 0.000064861773 C 0.713254481133 -6.140759833720 -0.000149264053 C -1.401524081933 4.956103100536 0.000180961093 C 1.399774947175 4.956477163764 -0.000189970635 C -1.399774673036 -4.956477434327 0.000190081694 C 1.401524141852 -4.956102517018 -0.000180920258 C -1.400895639541 2.473741736364 0.000124565657 C 1.399968188821 2.474152913895 -0.000287889313 C -1.399968292094 -2.474153140034 0.000287942357 C 1.400895432859 -2.473741626999 -0.000124910751 C -1.402037615462 -0.000216329997 0.000213173955 C 1.402037163365 0.000216230296 -0.000212902094 C -0.725512850893 3.694579742086 0.000101191220 C 0.724158346908 3.694755854836 -0.000219822642 C -0.724158374471 -3.694755971064 0.000219892211 C 0.725512784810 -3.694579698356 -0.000101375150 C -0.728082986483 1.232394123939 0.000119687727 C 0.727609281845 1.232581677364 -0.000220069591 C -0.727609604560 -1.232581764955 0.000219864957 C 0.728082629831 -1.232394117366 -0.000120038291 H -1.246001502237 7.086498632453 0.000119720688 H 1.243660923209 7.086803048214 -0.000152382533 H -1.243659893707 -7.086803323523 0.000152567953 H 1.246002372835 -7.086498346429 -0.000119778746 H -2.487778682369 4.950797442925 0.000110371675 H 2.486038785970 4.951696129723 -0.000174894054 H -2.486038517720 -4.951696595604 0.000175028355 H 2.487778714723 -4.950796879150 -0.000110359080 H -2.487661514197 2.471311078083 0.000058388052 H 2.486733903882 2.472397950264 -0.000228605271 H -2.486734290437 -2.472398290140 0.000228677485 H 2.487660884817 -2.471310397739 -0.000058316524 H -2.488576283773 -0.000575378873 0.000164866208 H 2.488575886121 0.000575322779 -0.000165117902 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:37:45 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.713253756984 6.140759972990 0.000149685735 12.000000000000 C 0.711150583405 6.140927168849 -0.000064759569 12.000000000000 C -0.711150172655 -6.140927284088 0.000064861773 12.000000000000 C 0.713254481133 -6.140759833720 -0.000149264053 12.000000000000 C -1.401524081933 4.956103100536 0.000180961093 12.000000000000 C 1.399774947175 4.956477163764 -0.000189970635 12.000000000000 C -1.399774673036 -4.956477434327 0.000190081694 12.000000000000 C 1.401524141852 -4.956102517018 -0.000180920258 12.000000000000 C -1.400895639541 2.473741736364 0.000124565657 12.000000000000 C 1.399968188821 2.474152913895 -0.000287889313 12.000000000000 C -1.399968292094 -2.474153140034 0.000287942357 12.000000000000 C 1.400895432859 -2.473741626999 -0.000124910751 12.000000000000 C -1.402037615462 -0.000216329997 0.000213173955 12.000000000000 C 1.402037163365 0.000216230296 -0.000212902094 12.000000000000 C -0.725512850893 3.694579742086 0.000101191220 12.000000000000 C 0.724158346908 3.694755854836 -0.000219822642 12.000000000000 C -0.724158374471 -3.694755971064 0.000219892211 12.000000000000 C 0.725512784810 -3.694579698356 -0.000101375150 12.000000000000 C -0.728082986483 1.232394123939 0.000119687727 12.000000000000 C 0.727609281845 1.232581677364 -0.000220069591 12.000000000000 C -0.727609604560 -1.232581764955 0.000219864957 12.000000000000 C 0.728082629831 -1.232394117366 -0.000120038291 12.000000000000 H -1.246001502237 7.086498632453 0.000119720688 1.007825032230 H 1.243660923209 7.086803048214 -0.000152382533 1.007825032230 H -1.243659893707 -7.086803323523 0.000152567953 1.007825032230 H 1.246002372835 -7.086498346429 -0.000119778746 1.007825032230 H -2.487778682369 4.950797442925 0.000110371675 1.007825032230 H 2.486038785970 4.951696129723 -0.000174894054 1.007825032230 H -2.486038517720 -4.951696595604 0.000175028355 1.007825032230 H 2.487778714723 -4.950796879150 -0.000110359080 1.007825032230 H -2.487661514197 2.471311078083 0.000058388052 1.007825032230 H 2.486733903882 2.472397950264 -0.000228605271 1.007825032230 H -2.486734290437 -2.472398290140 0.000228677485 1.007825032230 H 2.487660884817 -2.471310397739 -0.000058316524 1.007825032230 H -2.488576283773 -0.000575378873 0.000164866208 1.007825032230 H 2.488575886121 0.000575322779 -0.000165117902 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04447 B = 0.00389 C = 0.00357 [cm^-1] Rotational constants: A = 1333.18261 B = 116.52673 C = 107.16038 [MHz] Nuclear repulsion = 1490.704027393727984 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740490 Total Blocks = 5423 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.034 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3029472808E-05. Reciprocal condition number of the overlap matrix is 6.3211120611E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.02774331985620 -8.47028e+02 1.58259e-04 @DF-UKS iter 1: -847.04102369546854 -1.32804e-02 1.84651e-05 DIIS @DF-UKS iter 2: -847.04093285994895 9.08355e-05 3.18402e-05 DIIS @DF-UKS iter 3: -847.04107583433188 -1.42974e-04 6.78566e-06 DIIS @DF-UKS iter 4: -847.04108139477285 -5.56044e-06 2.22862e-06 DIIS @DF-UKS iter 5: -847.04108199451821 -5.99745e-07 7.02715e-07 DIIS @DF-UKS iter 6: -847.04108206428373 -6.97655e-08 4.15501e-07 DIIS @DF-UKS iter 7: -847.04108208982370 -2.55400e-08 1.68849e-07 DIIS @DF-UKS iter 8: -847.04108209508513 -5.26143e-09 6.71743e-08 DIIS @DF-UKS iter 9: -847.04108209649030 -1.40517e-09 1.81657e-08 DIIS @DF-UKS iter 10: -847.04108209660808 -1.17780e-10 8.17405e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000782148 ; deviation = 7.821e-05 Nbeta = 73.0000578108 ; deviation = 5.781e-05 Ntotal = 147.0001360256 ; deviation = 1.360e-04 @Spin Contamination Metric: 1.341591659E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.634159166E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.055809 2A -10.055808 3A -10.055450 4A -10.055450 5A -10.055108 6A -10.055108 7A -10.054712 8A -10.054712 9A -10.053752 10A -10.053752 11A -10.053719 12A -10.053719 13A -10.053319 14A -10.053306 15A -10.052964 16A -10.052960 17A -10.038412 18A -10.038411 19A -10.038402 20A -10.038400 21A -10.032087 22A -10.032077 23A -0.757095 24A -0.747422 25A -0.724646 26A -0.693980 27A -0.661507 28A -0.654990 29A -0.651452 30A -0.628772 31A -0.612908 32A -0.598393 33A -0.558944 34A -0.545827 35A -0.498088 36A -0.494904 37A -0.478826 38A -0.469808 39A -0.463812 40A -0.450403 41A -0.398731 42A -0.396864 43A -0.396024 44A -0.366858 45A -0.358975 46A -0.346138 47A -0.328111 48A -0.326530 49A -0.323519 50A -0.313431 51A -0.304209 52A -0.297189 53A -0.287777 54A -0.281727 55A -0.281463 56A -0.276998 57A -0.275466 58A -0.268890 59A -0.254216 60A -0.241472 61A -0.239578 62A -0.227857 63A -0.210321 64A -0.209469 65A -0.204859 66A -0.196297 67A -0.184986 68A -0.169831 69A -0.160904 70A -0.140715 71A -0.117177 72A -0.101463 73A -0.053786 74A -0.004813 Alpha Virtual: 75A 0.071435 76A 0.102426 77A 0.117882 78A 0.140078 79A 0.146360 80A 0.146370 81A 0.146931 82A 0.158045 83A 0.160939 84A 0.165660 85A 0.178573 86A 0.183329 87A 0.185778 88A 0.198327 89A 0.198716 90A 0.206377 91A 0.213695 92A 0.220754 93A 0.242333 94A 0.261360 95A 0.265210 96A 0.290578 97A 0.306965 98A 0.312227 99A 0.324402 100A 0.350377 101A 0.352455 102A 0.368329 103A 0.370800 104A 0.376677 105A 0.388352 106A 0.392887 107A 0.403181 108A 0.408041 109A 0.410728 110A 0.413803 111A 0.420820 112A 0.427215 113A 0.442102 114A 0.451224 115A 0.464837 116A 0.484209 117A 0.489418 118A 0.492363 119A 0.496520 120A 0.498086 121A 0.501182 122A 0.503977 123A 0.512436 124A 0.514836 125A 0.517080 126A 0.519821 127A 0.523606 128A 0.528004 129A 0.538259 130A 0.539039 131A 0.539906 132A 0.540091 133A 0.544273 134A 0.544360 135A 0.555721 136A 0.566815 137A 0.570076 138A 0.572296 139A 0.580091 140A 0.580726 141A 0.582553 142A 0.587794 143A 0.596558 144A 0.600011 145A 0.602604 146A 0.604338 147A 0.605382 148A 0.609351 149A 0.610743 150A 0.610851 151A 0.625913 152A 0.635910 153A 0.638170 154A 0.640854 155A 0.654216 156A 0.656069 157A 0.676755 158A 0.695070 159A 0.700332 160A 0.706763 161A 0.710177 162A 0.722294 163A 0.722962 164A 0.726145 165A 0.731593 166A 0.739409 167A 0.740466 168A 0.742076 169A 0.744135 170A 0.744172 171A 0.763095 172A 0.767613 173A 0.776851 174A 0.781935 175A 0.797797 176A 0.800589 177A 0.801709 178A 0.822603 179A 0.829785 180A 0.839147 181A 0.841683 182A 0.842343 183A 0.848445 184A 0.881255 185A 0.882548 186A 0.887242 187A 0.896688 188A 0.902988 189A 0.911067 190A 0.917066 191A 0.920696 192A 0.929426 193A 0.931120 194A 0.951979 195A 0.952640 196A 0.967053 197A 0.969045 198A 0.971106 199A 1.002418 200A 1.017853 201A 1.022677 202A 1.035710 203A 1.047133 204A 1.054237 205A 1.071640 206A 1.080591 207A 1.085686 208A 1.088906 209A 1.090416 210A 1.090845 211A 1.115794 212A 1.127982 213A 1.137692 214A 1.152474 215A 1.153155 216A 1.156674 217A 1.163709 218A 1.177543 219A 1.181352 220A 1.185178 221A 1.187291 222A 1.200471 223A 1.200588 224A 1.201023 225A 1.209578 226A 1.225290 227A 1.227133 228A 1.246830 229A 1.251407 230A 1.253571 231A 1.258399 232A 1.270420 233A 1.281554 234A 1.304083 235A 1.307961 236A 1.320219 237A 1.334890 238A 1.357766 239A 1.358728 240A 1.399072 241A 1.399252 242A 1.428850 243A 1.447657 244A 1.456829 245A 1.469016 246A 1.495221 247A 1.520680 248A 1.527232 249A 1.530013 250A 1.531886 251A 1.553393 252A 1.560708 253A 1.562165 254A 1.572910 255A 1.583822 256A 1.590156 257A 1.600639 258A 1.610318 259A 1.624898 260A 1.629542 261A 1.634688 262A 1.637138 263A 1.647519 264A 1.657831 265A 1.658541 266A 1.658590 267A 1.668311 268A 1.668627 269A 1.669641 270A 1.692334 271A 1.702436 272A 1.709259 273A 1.722924 274A 1.728142 275A 1.740109 276A 1.749227 277A 1.772700 278A 1.793633 279A 1.812332 280A 1.815700 281A 1.825797 282A 1.830847 283A 1.836770 284A 1.843334 285A 1.843674 286A 1.849385 287A 1.856357 288A 1.860670 289A 1.901057 290A 1.913025 291A 1.916851 292A 1.919195 293A 1.924311 294A 1.935165 295A 1.946518 296A 1.947553 297A 1.957905 298A 1.960893 299A 1.971075 300A 1.996421 301A 1.996705 302A 2.004995 303A 2.006577 304A 2.011049 305A 2.013841 306A 2.025204 307A 2.036089 308A 2.039648 309A 2.041154 310A 2.048319 311A 2.048631 312A 2.061331 313A 2.065530 314A 2.070346 315A 2.080827 316A 2.101115 317A 2.119581 318A 2.122825 319A 2.132555 320A 2.143357 321A 2.156297 322A 2.179917 323A 2.203827 324A 2.210738 325A 2.220923 326A 2.222657 327A 2.243274 328A 2.265627 329A 2.281772 330A 2.282297 331A 2.297570 332A 2.325246 333A 2.326676 334A 2.342531 335A 2.352716 336A 2.363451 337A 2.367409 338A 2.390581 339A 2.392791 340A 2.398929 341A 2.406651 342A 2.414864 343A 2.415397 344A 2.449903 345A 2.483370 346A 2.510317 347A 2.519833 348A 2.526462 349A 2.547290 350A 2.551063 351A 2.586228 352A 2.588907 353A 2.596737 354A 2.637226 355A 2.651380 356A 2.659988 357A 2.660834 358A 2.674014 359A 2.689243 360A 2.705375 361A 2.708892 362A 2.715944 363A 2.718011 364A 2.721706 365A 2.735660 366A 2.739791 367A 2.741186 368A 2.749741 369A 2.756324 370A 2.763810 371A 2.783828 372A 2.785517 373A 2.788419 374A 2.791525 375A 2.811010 376A 2.813440 377A 2.814244 378A 2.820752 379A 2.822752 380A 2.827316 381A 2.827487 382A 2.832264 383A 2.849539 384A 2.865509 385A 2.875488 386A 2.885785 387A 2.888408 388A 2.902513 389A 2.906196 390A 2.914394 391A 2.919840 392A 2.937102 393A 2.945958 394A 2.986246 395A 2.991521 396A 2.997471 397A 2.998948 398A 3.036636 399A 3.049493 400A 3.052025 401A 3.058440 402A 3.071798 403A 3.079158 404A 3.124284 405A 3.127070 406A 3.156930 407A 3.186406 408A 3.202863 409A 3.206237 410A 3.287395 411A 3.288192 412A 3.297933 413A 3.305295 414A 3.328701 415A 3.365799 416A 3.422894 417A 3.426762 418A 3.438947 419A 3.481266 420A 3.488430 421A 3.489232 422A 3.490640 423A 3.504163 424A 3.517623 425A 3.538723 426A 3.567042 427A 3.568203 428A 3.593673 429A 3.596381 430A 3.624764 431A 3.653151 432A 3.693889 433A 3.714151 434A 3.746906 435A 3.751812 436A 3.762292 437A 3.768549 438A 3.788417 439A 3.807204 440A 3.808451 441A 4.126110 442A 4.126686 443A 4.137461 444A 4.140922 445A 4.280391 446A 4.283290 447A 4.302544 448A 4.335958 449A 4.351479 450A 4.355412 451A 4.384300 452A 4.515812 453A 4.753636 454A 4.922117 455A 4.926257 456A 4.935776 457A 4.956922 458A 4.959532 459A 23.526146 460A 23.669846 461A 23.817810 462A 23.914845 463A 23.935753 464A 23.955350 465A 23.998041 466A 24.029909 467A 24.030571 468A 24.066117 469A 24.106233 470A 24.110984 471A 24.212031 472A 24.225431 473A 24.225633 474A 24.247082 475A 24.255494 476A 24.256018 477A 24.261130 478A 24.270812 479A 24.313113 480A 24.313519 Beta Occupied: 1A -10.055972 2A -10.055970 3A -10.055610 4A -10.055610 5A -10.054694 6A -10.054694 7A -10.054291 8A -10.054291 9A -10.054034 10A -10.054019 11A -10.053675 12A -10.053673 13A -10.053037 14A -10.053036 15A -10.053021 16A -10.053021 17A -10.036318 18A -10.036318 19A -10.036307 20A -10.036305 21A -10.029334 22A -10.029322 23A -0.755245 24A -0.745714 25A -0.722886 26A -0.692179 27A -0.658112 28A -0.652907 29A -0.648994 30A -0.626019 31A -0.612424 32A -0.595634 33A -0.555357 34A -0.541565 35A -0.496281 36A -0.494598 37A -0.477045 38A -0.467920 39A -0.461461 40A -0.447537 41A -0.397962 42A -0.395975 43A -0.394485 44A -0.365548 45A -0.358041 46A -0.344891 47A -0.327243 48A -0.325393 49A -0.323094 50A -0.312499 51A -0.303369 52A -0.296312 53A -0.286557 54A -0.279801 55A -0.276798 56A -0.275688 57A -0.274459 58A -0.264336 59A -0.253553 60A -0.238563 61A -0.236463 62A -0.227296 63A -0.208983 64A -0.208892 65A -0.199303 66A -0.195858 67A -0.176025 68A -0.163076 69A -0.154237 70A -0.132783 71A -0.115175 72A -0.092090 73A -0.037573 Beta Virtual: 74A 0.038657 75A 0.084416 76A 0.101285 77A 0.128126 78A 0.146560 79A 0.146567 80A 0.148102 81A 0.155736 82A 0.158530 83A 0.165980 84A 0.169930 85A 0.179286 86A 0.183727 87A 0.186337 88A 0.198719 89A 0.199250 90A 0.210653 91A 0.214116 92A 0.221448 93A 0.242767 94A 0.262814 95A 0.269577 96A 0.291368 97A 0.310455 98A 0.311970 99A 0.326577 100A 0.350770 101A 0.354054 102A 0.368441 103A 0.371361 104A 0.376786 105A 0.389472 106A 0.393617 107A 0.403002 108A 0.407877 109A 0.411021 110A 0.414463 111A 0.423105 112A 0.429704 113A 0.443696 114A 0.453926 115A 0.465636 116A 0.484826 117A 0.493377 118A 0.493910 119A 0.499106 120A 0.500899 121A 0.505771 122A 0.506033 123A 0.514587 124A 0.518295 125A 0.518867 126A 0.523600 127A 0.524736 128A 0.536840 129A 0.541441 130A 0.542379 131A 0.542873 132A 0.543151 133A 0.544581 134A 0.546241 135A 0.556662 136A 0.571019 137A 0.571722 138A 0.576444 139A 0.581950 140A 0.582449 141A 0.583068 142A 0.588704 143A 0.597623 144A 0.603121 145A 0.603876 146A 0.605356 147A 0.609369 148A 0.611496 149A 0.613065 150A 0.613205 151A 0.625949 152A 0.638949 153A 0.639503 154A 0.642304 155A 0.658757 156A 0.659349 157A 0.678726 158A 0.695592 159A 0.701997 160A 0.707929 161A 0.710909 162A 0.723555 163A 0.726760 164A 0.728047 165A 0.735554 166A 0.740436 167A 0.741227 168A 0.743018 169A 0.744755 170A 0.744919 171A 0.763760 172A 0.769176 173A 0.776959 174A 0.783170 175A 0.798373 176A 0.802241 177A 0.804192 178A 0.823598 179A 0.830706 180A 0.840263 181A 0.842997 182A 0.843025 183A 0.849296 184A 0.882245 185A 0.884697 186A 0.888066 187A 0.899308 188A 0.903409 189A 0.912625 190A 0.917966 191A 0.921541 192A 0.931003 193A 0.932137 194A 0.953417 195A 0.953541 196A 0.968458 197A 0.969925 198A 0.972816 199A 1.003702 200A 1.019257 201A 1.023838 202A 1.037006 203A 1.047174 204A 1.056875 205A 1.075444 206A 1.082917 207A 1.088069 208A 1.089769 209A 1.091293 210A 1.091818 211A 1.117643 212A 1.129115 213A 1.139684 214A 1.154092 215A 1.156204 216A 1.158112 217A 1.164994 218A 1.179991 219A 1.184708 220A 1.189392 221A 1.190489 222A 1.201256 223A 1.201525 224A 1.205164 225A 1.212049 226A 1.228765 227A 1.229492 228A 1.249073 229A 1.252676 230A 1.256515 231A 1.258470 232A 1.274531 233A 1.283484 234A 1.304474 235A 1.309353 236A 1.320690 237A 1.336692 238A 1.358857 239A 1.360228 240A 1.400545 241A 1.400823 242A 1.430410 243A 1.449183 244A 1.458731 245A 1.470892 246A 1.495916 247A 1.522112 248A 1.528093 249A 1.530474 250A 1.533027 251A 1.554248 252A 1.563558 253A 1.566752 254A 1.573736 255A 1.584305 256A 1.591301 257A 1.603937 258A 1.612266 259A 1.628351 260A 1.633339 261A 1.635096 262A 1.639205 263A 1.649657 264A 1.659772 265A 1.659793 266A 1.661153 267A 1.669726 268A 1.671300 269A 1.673385 270A 1.694826 271A 1.703663 272A 1.710744 273A 1.723670 274A 1.729865 275A 1.740631 276A 1.750207 277A 1.774953 278A 1.793886 279A 1.813280 280A 1.816495 281A 1.827988 282A 1.832049 283A 1.837831 284A 1.844288 285A 1.844609 286A 1.852485 287A 1.857194 288A 1.862306 289A 1.902943 290A 1.913340 291A 1.919391 292A 1.922455 293A 1.925243 294A 1.935388 295A 1.951427 296A 1.952371 297A 1.959776 298A 1.962929 299A 1.972440 300A 1.998126 301A 1.999783 302A 2.005546 303A 2.010775 304A 2.012064 305A 2.020742 306A 2.025796 307A 2.036218 308A 2.041171 309A 2.042142 310A 2.049616 311A 2.052094 312A 2.063430 313A 2.066346 314A 2.071575 315A 2.084855 316A 2.103959 317A 2.119836 318A 2.125581 319A 2.132971 320A 2.143356 321A 2.159881 322A 2.180276 323A 2.204657 324A 2.210881 325A 2.221089 326A 2.226221 327A 2.246232 328A 2.269675 329A 2.282616 330A 2.287162 331A 2.300263 332A 2.325266 333A 2.327419 334A 2.343901 335A 2.353496 336A 2.363264 337A 2.370899 338A 2.391881 339A 2.394207 340A 2.401500 341A 2.406332 342A 2.415707 343A 2.416739 344A 2.450555 345A 2.486171 346A 2.510555 347A 2.522176 348A 2.526604 349A 2.548987 350A 2.552289 351A 2.589622 352A 2.592418 353A 2.600216 354A 2.638897 355A 2.654379 356A 2.660971 357A 2.663731 358A 2.674663 359A 2.692678 360A 2.705832 361A 2.709559 362A 2.716180 363A 2.718919 364A 2.722209 365A 2.736431 366A 2.742067 367A 2.743879 368A 2.750043 369A 2.756630 370A 2.764208 371A 2.784076 372A 2.786462 373A 2.788995 374A 2.792061 375A 2.811623 376A 2.819124 377A 2.819886 378A 2.823325 379A 2.825966 380A 2.828019 381A 2.828076 382A 2.840997 383A 2.850387 384A 2.866189 385A 2.879762 386A 2.887244 387A 2.888929 388A 2.903432 389A 2.908041 390A 2.914619 391A 2.920354 392A 2.940883 393A 2.951044 394A 2.991590 395A 2.992728 396A 2.998218 397A 3.001726 398A 3.037189 399A 3.053490 400A 3.057212 401A 3.059121 402A 3.072847 403A 3.079992 404A 3.127622 405A 3.130788 406A 3.159748 407A 3.188601 408A 3.203795 409A 3.207957 410A 3.287881 411A 3.288754 412A 3.297942 413A 3.306083 414A 3.329183 415A 3.366543 416A 3.423574 417A 3.427543 418A 3.439921 419A 3.481515 420A 3.489463 421A 3.489916 422A 3.491719 423A 3.504853 424A 3.518308 425A 3.539929 426A 3.567838 427A 3.568836 428A 3.594196 429A 3.596876 430A 3.625560 431A 3.654089 432A 3.694469 433A 3.715187 434A 3.749235 435A 3.752685 436A 3.764592 437A 3.769014 438A 3.790166 439A 3.809676 440A 3.810941 441A 4.127360 442A 4.127953 443A 4.138558 444A 4.142029 445A 4.281297 446A 4.284520 447A 4.305422 448A 4.337510 449A 4.353686 450A 4.358491 451A 4.386573 452A 4.517994 453A 4.756246 454A 4.923464 455A 4.927722 456A 4.936993 457A 4.958289 458A 4.961486 459A 23.526799 460A 23.670457 461A 23.818436 462A 23.915510 463A 23.936352 464A 23.955987 465A 23.998674 466A 24.030586 467A 24.031140 468A 24.066715 469A 24.105776 470A 24.110497 471A 24.213957 472A 24.226924 473A 24.227078 474A 24.249109 475A 24.256159 476A 24.256685 477A 24.262519 478A 24.272254 479A 24.313723 480A 24.314131 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04108209660808 => Energetics <= Nuclear Repulsion Energy = 1490.7040273937279835 One-Electron Energy = -4122.1794394462531272 Two-Electron Energy = 1885.7018145848337554 DFT Exchange-Correlation Energy = -101.2674846289164066 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0410820966076244 UHF NO Occupations: HONO-2 : 72 A 1.9981762 HONO-1 : 73 A 1.9977030 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0022970 LUNO+1 : 76 A 0.0018238 LUNO+2 : 77 A 0.0008170 LUNO+3 : 78 A 0.0005628 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:42:21 2022 Module time: user time = 5124.27 seconds = 85.40 minutes system time = 183.31 seconds = 3.06 minutes total time = 276 seconds = 4.60 minutes Total time: user time = 24296.05 seconds = 404.93 minutes system time = 830.53 seconds = 13.84 minutes total time = 1315 seconds = 21.92 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:42:21 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.713253756984 6.140759972990 0.000149685735 12.000000000000 C 0.711150583405 6.140927168849 -0.000064759569 12.000000000000 C -0.711150172655 -6.140927284088 0.000064861773 12.000000000000 C 0.713254481133 -6.140759833720 -0.000149264053 12.000000000000 C -1.401524081933 4.956103100536 0.000180961093 12.000000000000 C 1.399774947175 4.956477163764 -0.000189970635 12.000000000000 C -1.399774673036 -4.956477434327 0.000190081694 12.000000000000 C 1.401524141852 -4.956102517018 -0.000180920258 12.000000000000 C -1.400895639541 2.473741736364 0.000124565657 12.000000000000 C 1.399968188821 2.474152913895 -0.000287889313 12.000000000000 C -1.399968292094 -2.474153140034 0.000287942357 12.000000000000 C 1.400895432859 -2.473741626999 -0.000124910751 12.000000000000 C -1.402037615462 -0.000216329997 0.000213173955 12.000000000000 C 1.402037163365 0.000216230296 -0.000212902094 12.000000000000 C -0.725512850893 3.694579742086 0.000101191220 12.000000000000 C 0.724158346908 3.694755854836 -0.000219822642 12.000000000000 C -0.724158374471 -3.694755971064 0.000219892211 12.000000000000 C 0.725512784810 -3.694579698356 -0.000101375150 12.000000000000 C -0.728082986483 1.232394123939 0.000119687727 12.000000000000 C 0.727609281845 1.232581677364 -0.000220069591 12.000000000000 C -0.727609604560 -1.232581764955 0.000219864957 12.000000000000 C 0.728082629831 -1.232394117366 -0.000120038291 12.000000000000 H -1.246001502237 7.086498632453 0.000119720688 1.007825032230 H 1.243660923209 7.086803048214 -0.000152382533 1.007825032230 H -1.243659893707 -7.086803323523 0.000152567953 1.007825032230 H 1.246002372835 -7.086498346429 -0.000119778746 1.007825032230 H -2.487778682369 4.950797442925 0.000110371675 1.007825032230 H 2.486038785970 4.951696129723 -0.000174894054 1.007825032230 H -2.486038517720 -4.951696595604 0.000175028355 1.007825032230 H 2.487778714723 -4.950796879150 -0.000110359080 1.007825032230 H -2.487661514197 2.471311078083 0.000058388052 1.007825032230 H 2.486733903882 2.472397950264 -0.000228605271 1.007825032230 H -2.486734290437 -2.472398290140 0.000228677485 1.007825032230 H 2.487660884817 -2.471310397739 -0.000058316524 1.007825032230 H -2.488576283773 -0.000575378873 0.000164866208 1.007825032230 H 2.488575886121 0.000575322779 -0.000165117902 1.007825032230 Nuclear repulsion = 1490.704027393727984 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740490 Total Blocks = 5423 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005833464556 -0.003665361535 0.000014480872 2 0.005836139037 -0.003677399646 -0.000004996244 3 -0.005836471142 0.003677422015 0.000004957157 4 0.005833718294 0.003665218273 -0.000014404098 5 -0.000365459859 0.006854073732 0.000007098458 6 0.000358553705 0.006828781351 -0.000002105086 7 -0.000358484195 -0.006828758531 0.000002105701 8 0.000365284631 -0.006853745032 -0.000007113498 9 0.000001110549 0.006025751895 0.000000962678 10 -0.000005593873 0.005987326932 -0.000002679100 11 0.000005836795 -0.005987442383 0.000002701376 12 -0.000000907922 -0.006025800551 -0.000000973175 13 0.000086946729 0.000019814737 0.000001799513 14 -0.000087104000 -0.000019914423 -0.000001692658 15 -0.000660649841 -0.006982537519 0.000024403754 16 0.000664208074 -0.006996032308 -0.000030168153 17 -0.000664246626 0.006996034121 0.000030195228 18 0.000660714936 0.006982365206 -0.000024427082 19 0.003228665807 -0.003365511623 0.000027655136 20 -0.003227565051 -0.003374484078 -0.000027924010 21 0.003227653016 0.003374498761 0.000027876710 22 -0.003228622026 0.003365569596 -0.000027714158 23 0.000436300082 -0.000087940969 -0.000002703493 24 -0.000434753464 -0.000087766964 -0.000004398736 25 0.000434853811 0.000087852983 0.000004402734 26 -0.000436331869 0.000087965062 0.000002675338 27 0.000471793034 -0.000279305644 -0.000009312803 28 -0.000467529199 -0.000260439749 0.000008199198 29 0.000467569798 0.000260436950 -0.000008196814 30 -0.000471811882 0.000279264195 0.000009316219 31 0.000471563254 -0.000235186157 -0.000010232354 32 -0.000472748031 -0.000206886140 0.000009643551 33 0.000472592593 0.000206897585 -0.000009651811 34 -0.000471823646 0.000235233769 0.000010248205 35 0.000445200829 -0.000014682819 -0.000009451622 36 -0.000445137880 0.000014688902 0.000009423093 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:43:15 2022 Module time: user time = 804.94 seconds = 13.42 minutes system time = 23.04 seconds = 0.38 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 25101.05 seconds = 418.35 minutes system time = 853.57 seconds = 14.23 minutes total time = 1369 seconds = 22.82 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3478542587 11.6043545511 0.0002828650 C 1.3438798366 11.6046705055 -0.0001223778 C -1.3438790604 -11.6046707233 0.0001225710 C 1.3478556271 -11.6043542879 -0.0002820682 C -2.6484966731 9.3656775095 0.0003419669 C 2.6451912874 9.3663843866 -0.0003589925 C -2.6451907694 -9.3663848979 0.0003592023 C 2.6484967863 -9.3656764069 -0.0003418897 C -2.6473090891 4.6746943868 0.0002353950 C 2.6455564612 4.6754713998 -0.0005440320 C -2.6455566564 -4.6754718271 0.0005441322 C 2.6473086985 -4.6746941802 -0.0002360471 C -2.6494671108 -0.0004088044 0.0004028404 C 2.6494662565 0.0004086160 -0.0004023267 C -1.3710205887 6.9817438612 0.0001912237 C 1.3684609471 6.9820766661 -0.0004154046 C -1.3684609992 -6.9820768857 0.0004155361 C 1.3710204638 -6.9817437786 -0.0001915713 C -1.3758774411 2.3288873729 0.0002261770 C 1.3749822690 2.3292417975 -0.0004158713 C -1.3749828789 -2.3292419630 0.0004154846 C 1.3758767671 -2.3288873604 -0.0002268395 H -2.3546015911 13.3915416038 0.0002262393 H 2.3501785378 13.3921168662 -0.0002879613 H -2.3501765923 -13.3921173864 0.0002883116 H 2.3546032363 -13.3915410633 -0.0002263490 H -4.7012203704 9.3556512697 0.0002085722 H 4.6979324427 9.3573495417 -0.0003305019 H -4.6979319358 -9.3573504221 0.0003307557 H 4.7012204316 -9.3556502044 -0.0002085484 H -4.7009989547 4.6701011084 0.0001103374 H 4.6992460252 4.6721549991 -0.0004320014 H -4.6992467557 -4.6721556414 0.0004321378 H 4.7009977653 -4.6700998227 -0.0001102023 H -4.7027276186 -0.0010873085 0.0003115520 H 4.7027268672 0.0010872025 -0.0003120276 -0.0058334646 -0.0036653615 0.0000144809 0.0058361390 -0.0036773996 -0.0000049962 -0.0058364711 0.0036774220 0.0000049572 0.0058337183 0.0036652183 -0.0000144041 -0.0003654599 0.0068540737 0.0000070985 0.0003585537 0.0068287814 -0.0000021051 -0.0003584842 -0.0068287585 0.0000021057 0.0003652846 -0.0068537450 -0.0000071135 0.0000011105 0.0060257519 0.0000009627 -0.0000055939 0.0059873269 -0.0000026791 0.0000058368 -0.0059874424 0.0000027014 -0.0000009079 -0.0060258006 -0.0000009732 0.0000869467 0.0000198147 0.0000017995 -0.0000871040 -0.0000199144 -0.0000016927 -0.0006606498 -0.0069825375 0.0000244038 0.0006642081 -0.0069960323 -0.0000301682 -0.0006642466 0.0069960341 0.0000301952 0.0006607149 0.0069823652 -0.0000244271 0.0032286658 -0.0033655116 0.0000276551 -0.0032275651 -0.0033744841 -0.0000279240 0.0032276530 0.0033744988 0.0000278767 -0.0032286220 0.0033655696 -0.0000277142 0.0004363001 -0.0000879410 -0.0000027035 -0.0004347535 -0.0000877670 -0.0000043987 0.0004348538 0.0000878530 0.0000044027 -0.0004363319 0.0000879651 0.0000026753 0.0004717930 -0.0002793056 -0.0000093128 -0.0004675292 -0.0002604397 0.0000081992 0.0004675698 0.0002604369 -0.0000081968 -0.0004718119 0.0002792642 0.0000093162 0.0004715633 -0.0002351862 -0.0000102324 -0.0004727480 -0.0002068861 0.0000096436 0.0004725926 0.0002068976 -0.0000096518 -0.0004718236 0.0002352338 0.0000102482 0.0004452008 -0.0000146828 -0.0000094516 -0.0004451379 0.0000146889 0.0000094231 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.347854 -0.713254 R(1,Y) = 11.604355 6.140760 R(1,Z) = 0.000283 0.000150 R(2,X) = 1.343880 0.711151 R(2,Y) = 11.604671 6.140927 R(2,Z) = -0.000122 -0.000065 R(3,X) = -1.343879 -0.711150 R(3,Y) = -11.604671 -6.140927 R(3,Z) = 0.000123 0.000065 R(4,X) = 1.347856 0.713254 R(4,Y) = -11.604354 -6.140760 R(4,Z) = -0.000282 -0.000149 R(5,X) = -2.648497 -1.401524 R(5,Y) = 9.365678 4.956103 R(5,Z) = 0.000342 0.000181 R(6,X) = 2.645191 1.399775 R(6,Y) = 9.366384 4.956477 R(6,Z) = -0.000359 -0.000190 R(7,X) = -2.645191 -1.399775 R(7,Y) = -9.366385 -4.956477 R(7,Z) = 0.000359 0.000190 R(8,X) = 2.648497 1.401524 R(8,Y) = -9.365676 -4.956102 R(8,Z) = -0.000342 -0.000181 R(9,X) = -2.647309 -1.400896 R(9,Y) = 4.674694 2.473742 R(9,Z) = 0.000235 0.000125 R(10,X) = 2.645556 1.399968 R(10,Y) = 4.675471 2.474153 R(10,Z) = -0.000544 -0.000288 R(11,X) = -2.645557 -1.399968 R(11,Y) = -4.675472 -2.474153 R(11,Z) = 0.000544 0.000288 R(12,X) = 2.647309 1.400895 R(12,Y) = -4.674694 -2.473742 R(12,Z) = -0.000236 -0.000125 R(13,X) = -2.649467 -1.402038 R(13,Y) = -0.000409 -0.000216 R(13,Z) = 0.000403 0.000213 R(14,X) = 2.649466 1.402037 R(14,Y) = 0.000409 0.000216 R(14,Z) = -0.000402 -0.000213 R(15,X) = -1.371021 -0.725513 R(15,Y) = 6.981744 3.694580 R(15,Z) = 0.000191 0.000101 R(16,X) = 1.368461 0.724158 R(16,Y) = 6.982077 3.694756 R(16,Z) = -0.000415 -0.000220 R(17,X) = -1.368461 -0.724158 R(17,Y) = -6.982077 -3.694756 R(17,Z) = 0.000416 0.000220 R(18,X) = 1.371020 0.725513 R(18,Y) = -6.981744 -3.694580 R(18,Z) = -0.000192 -0.000101 R(19,X) = -1.375877 -0.728083 R(19,Y) = 2.328887 1.232394 R(19,Z) = 0.000226 0.000120 R(20,X) = 1.374982 0.727609 R(20,Y) = 2.329242 1.232582 R(20,Z) = -0.000416 -0.000220 R(21,X) = -1.374983 -0.727610 R(21,Y) = -2.329242 -1.232582 R(21,Z) = 0.000415 0.000220 R(22,X) = 1.375877 0.728083 R(22,Y) = -2.328887 -1.232394 R(22,Z) = -0.000227 -0.000120 R(23,X) = -2.354602 -1.246001 R(23,Y) = 13.391542 7.086499 R(23,Z) = 0.000226 0.000120 R(24,X) = 2.350179 1.243661 R(24,Y) = 13.392117 7.086803 R(24,Z) = -0.000288 -0.000152 R(25,X) = -2.350177 -1.243660 R(25,Y) = -13.392117 -7.086803 R(25,Z) = 0.000288 0.000153 R(26,X) = 2.354603 1.246002 R(26,Y) = -13.391541 -7.086498 R(26,Z) = -0.000226 -0.000120 R(27,X) = -4.701220 -2.487779 R(27,Y) = 9.355651 4.950797 R(27,Z) = 0.000209 0.000110 R(28,X) = 4.697932 2.486039 R(28,Y) = 9.357350 4.951696 R(28,Z) = -0.000331 -0.000175 R(29,X) = -4.697932 -2.486039 R(29,Y) = -9.357350 -4.951697 R(29,Z) = 0.000331 0.000175 R(30,X) = 4.701220 2.487779 R(30,Y) = -9.355650 -4.950797 R(30,Z) = -0.000209 -0.000110 R(31,X) = -4.700999 -2.487662 R(31,Y) = 4.670101 2.471311 R(31,Z) = 0.000110 0.000058 R(32,X) = 4.699246 2.486734 R(32,Y) = 4.672155 2.472398 R(32,Z) = -0.000432 -0.000229 R(33,X) = -4.699247 -2.486734 R(33,Y) = -4.672156 -2.472398 R(33,Z) = 0.000432 0.000229 R(34,X) = 4.700998 2.487661 R(34,Y) = -4.670100 -2.471310 R(34,Z) = -0.000110 -0.000058 R(35,X) = -4.702728 -2.488576 R(35,Y) = -0.001087 -0.000575 R(35,Z) = 0.000312 0.000165 R(36,X) = 4.702727 2.488576 R(36,Y) = 0.001087 0.000575 R(36,Z) = -0.000312 -0.000165 Current energy : -847.0410820966 Energy change for the previous step: Projected : 0.0006524932 Actual : -0.0020304231 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.06161 Projected energy change by RFO approximation: -0.0007805634 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.713254 0.048060 0.002725 -0.710529 2 R(1,Y) = 6.140760 0.030198 0.009310 6.150070 3 R(1,Z) = 0.000150 -0.000119 -0.000269 -0.000120 4 R(2,X) = 0.711151 -0.048082 -0.002735 0.708416 5 R(2,Y) = 6.140927 0.030297 0.009391 6.150318 6 R(2,Z) = -0.000065 0.000041 -0.000038 -0.000103 7 R(3,X) = -0.711150 0.048085 0.002735 -0.708416 8 R(3,Y) = -6.140927 -0.030297 -0.009391 -6.150319 9 R(3,Z) = 0.000065 -0.000041 0.000038 0.000103 10 R(4,X) = 0.713254 -0.048062 -0.002725 0.710529 11 R(4,Y) = -6.140760 -0.030197 -0.009310 -6.150070 12 R(4,Z) = -0.000149 0.000119 0.000268 0.000119 13 R(5,X) = -1.401524 0.003011 0.002888 -1.398636 14 R(5,Y) = 4.956103 -0.056469 0.003074 4.959177 15 R(5,Z) = 0.000181 -0.000058 -0.000223 -0.000042 16 R(6,X) = 1.399775 -0.002954 -0.002848 1.396927 17 R(6,Y) = 4.956477 -0.056260 0.003184 4.959661 18 R(6,Z) = -0.000190 0.000017 0.000031 -0.000158 19 R(7,X) = -1.399775 0.002953 0.002848 -1.396926 20 R(7,Y) = -4.956477 0.056260 -0.003184 -4.959661 21 R(7,Z) = 0.000190 -0.000017 -0.000032 0.000158 22 R(8,X) = 1.401524 -0.003009 -0.002888 1.398636 23 R(8,Y) = -4.956102 0.056466 -0.003075 -4.959177 24 R(8,Z) = -0.000181 0.000059 0.000223 0.000042 25 R(9,X) = -1.400896 -0.000009 0.000434 -1.400461 26 R(9,Y) = 2.473742 -0.049644 0.000939 2.474681 27 R(9,Z) = 0.000125 -0.000008 -0.000020 0.000105 28 R(10,X) = 1.399968 0.000046 -0.000365 1.399603 29 R(10,Y) = 2.474153 -0.049328 0.001017 2.475170 30 R(10,Z) = -0.000288 0.000022 0.000199 -0.000089 31 R(11,X) = -1.399968 -0.000048 0.000365 -1.399604 32 R(11,Y) = -2.474153 0.049329 -0.001017 -2.475170 33 R(11,Z) = 0.000288 -0.000022 -0.000199 0.000089 34 R(12,X) = 1.400895 0.000007 -0.000434 1.400461 35 R(12,Y) = -2.473742 0.049645 -0.000939 -2.474681 36 R(12,Z) = -0.000125 0.000008 0.000021 -0.000104 37 R(13,X) = -1.402038 -0.000716 -0.000311 -1.402348 38 R(13,Y) = -0.000216 -0.000163 -0.000029 -0.000245 39 R(13,Z) = 0.000213 -0.000015 -0.000094 0.000120 40 R(14,X) = 1.402037 0.000718 0.000311 1.402348 41 R(14,Y) = 0.000216 0.000164 0.000029 0.000245 42 R(14,Z) = -0.000213 0.000014 0.000093 -0.000120 43 R(15,X) = -0.725513 0.005443 0.000706 -0.724807 44 R(15,Y) = 3.694580 0.057527 0.007589 3.702168 45 R(15,Z) = 0.000101 -0.000201 -0.000195 -0.000094 46 R(16,X) = 0.724158 -0.005472 -0.000632 0.723527 47 R(16,Y) = 3.694756 0.057638 0.007671 3.702427 48 R(16,Z) = -0.000220 0.000249 0.000249 0.000029 49 R(17,X) = -0.724158 0.005473 0.000632 -0.723527 50 R(17,Y) = -3.694756 -0.057638 -0.007671 -3.702427 51 R(17,Z) = 0.000220 -0.000249 -0.000249 -0.000029 52 R(18,X) = 0.725513 -0.005443 -0.000706 0.724807 53 R(18,Y) = -3.694580 -0.057526 -0.007589 -3.702168 54 R(18,Z) = -0.000101 0.000201 0.000195 0.000094 55 R(19,X) = -0.728083 -0.026600 -0.001593 -0.729676 56 R(19,Y) = 1.232394 0.027728 0.003215 1.235609 57 R(19,Z) = 0.000120 -0.000228 -0.000145 -0.000025 58 R(20,X) = 0.727609 0.026591 0.001637 0.729246 59 R(20,Y) = 1.232582 0.027801 0.003290 1.235872 60 R(20,Z) = -0.000220 0.000230 0.000273 0.000053 61 R(21,X) = -0.727610 -0.026592 -0.001637 -0.729247 62 R(21,Y) = -1.232582 -0.027802 -0.003290 -1.235872 63 R(21,Z) = 0.000220 -0.000230 -0.000272 -0.000053 64 R(22,X) = 0.728083 0.026600 0.001593 0.729676 65 R(22,Y) = -1.232394 -0.027728 -0.003215 -1.235609 66 R(22,Z) = -0.000120 0.000228 0.000146 0.000026 67 R(23,X) = -1.246001 -0.003595 -0.000910 -1.246911 68 R(23,Y) = 7.086499 0.000725 0.007861 7.094360 69 R(23,Z) = 0.000120 0.000022 0.000003 0.000122 70 R(24,X) = 1.243661 0.003582 0.000829 1.244490 71 R(24,Y) = 7.086803 0.000723 0.007981 7.094784 72 R(24,Z) = -0.000152 0.000036 0.000173 0.000020 73 R(25,X) = -1.243660 -0.003583 -0.000829 -1.244489 74 R(25,Y) = -7.086803 -0.000724 -0.007981 -7.094784 75 R(25,Z) = 0.000153 -0.000036 -0.000173 -0.000020 76 R(26,X) = 1.246002 0.003595 0.000910 1.246912 77 R(26,Y) = -7.086498 -0.000725 -0.007861 -7.094359 78 R(26,Z) = -0.000120 -0.000022 -0.000002 -0.000122 79 R(27,X) = -2.487779 -0.003887 0.001993 -2.485786 80 R(27,Y) = 4.950797 0.002301 0.003039 4.953836 81 R(27,Z) = 0.000110 0.000077 0.000306 0.000416 82 R(28,X) = 2.486039 0.003852 -0.001960 2.484078 83 R(28,Y) = 4.951696 0.002146 0.003040 4.954736 84 R(28,Z) = -0.000175 -0.000068 -0.000315 -0.000490 85 R(29,X) = -2.486039 -0.003852 0.001960 -2.484078 86 R(29,Y) = -4.951697 -0.002146 -0.003040 -4.954736 87 R(29,Z) = 0.000175 0.000068 0.000315 0.000490 88 R(30,X) = 2.487779 0.003887 -0.001992 2.485786 89 R(30,Y) = -4.950797 -0.002301 -0.003039 -4.953836 90 R(30,Z) = -0.000110 -0.000077 -0.000306 -0.000416 91 R(31,X) = -2.487662 -0.003885 -0.000426 -2.488087 92 R(31,Y) = 2.471311 0.001938 0.001401 2.472712 93 R(31,Z) = 0.000058 0.000084 0.000487 0.000545 94 R(32,X) = 2.486734 0.003895 0.000497 2.487231 95 R(32,Y) = 2.472398 0.001704 0.001246 2.473644 96 R(32,Z) = -0.000229 -0.000079 -0.000324 -0.000553 97 R(33,X) = -2.486734 -0.003894 -0.000497 -2.487231 98 R(33,Y) = -2.472398 -0.001705 -0.001246 -2.473644 99 R(33,Z) = 0.000229 0.000080 0.000324 0.000553 100 R(34,X) = 2.487661 0.003887 0.000426 2.488087 101 R(34,Y) = -2.471310 -0.001938 -0.001401 -2.472712 102 R(34,Z) = -0.000058 -0.000084 -0.000488 -0.000546 103 R(35,X) = -2.488576 -0.003668 -0.001111 -2.489687 104 R(35,Y) = -0.000575 0.000121 0.000104 -0.000472 105 R(35,Z) = 0.000165 0.000078 0.000397 0.000562 106 R(36,X) = 2.488576 0.003667 0.001111 2.489687 107 R(36,Y) = 0.000575 -0.000121 -0.000103 0.000472 108 R(36,Z) = -0.000165 -0.000078 -0.000396 -0.000562 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -847.04108210 -2.03e-03 7.00e-03 2.74e-03 o 1.77e-02 5.93e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7105287138 6.1500703221 -0.0001196401 C 0.7084160740 6.1503183138 -0.0001025298 C -0.7084155298 -6.1503185147 0.0001025939 C 0.7105292776 -6.1500701738 0.0001191087 C -1.3986356935 4.9591773425 -0.0000423040 C 1.3969266779 4.9596609760 -0.0001584749 C -1.3969264303 -4.9596613193 0.0001583961 C 1.3986359436 -4.9591770376 0.0000421766 C -1.4004614915 2.4746808466 0.0001046289 C 1.3996033144 2.4751696101 -0.0000888124 C -1.3996036353 -2.4751696701 0.0000887549 C 1.4004613413 -2.4746806465 -0.0001042900 C -1.4023481778 -0.0002452900 0.0001195028 C 1.4023477746 0.0002454022 -0.0001197746 C -0.7248071097 3.7021684347 -0.0000937726 C 0.7235266742 3.7024272428 0.0000289961 C -0.7235267790 -3.7024272650 -0.0000291191 C 0.7248070640 -3.7021683137 0.0000940296 C -0.7296761502 1.2356090027 -0.0000252793 C 0.7292463820 1.2358715608 0.0000527518 C -0.7292468462 -1.2358715194 -0.0000525051 C 0.7296757523 -1.2356088921 0.0000257232 H -1.2469113168 7.0943597158 0.0001224556 H 1.2444895513 7.0947837442 0.0000201761 H -1.2444887342 -7.0947841738 -0.0000200328 H 1.2469120102 -7.0943594764 -0.0001221758 H -2.4857861626 4.9538364456 0.0004161178 H 2.4840783391 4.9547358053 -0.0004896820 H -2.4840781622 -4.9547364185 0.0004895748 H 2.4857864111 -4.9538360455 -0.0004161453 H -2.4880870335 2.4727121063 0.0005454043 H 2.4872308268 2.4736440833 -0.0005528427 H -2.4872311165 -2.4736443413 0.0005527927 H 2.4880869594 -2.4727116968 -0.0005458192 H -2.4896871426 -0.0004717891 0.0005617480 H 2.4896866687 0.0004719701 -0.0005616154 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.710528708404 6.150070328782 -0.000119646887 C 0.708416084980 6.150318320449 -0.000102536548 C -0.708415524462 -6.150318556421 0.000102587151 C 0.710529288499 -6.150070215530 0.000119101938 C -1.398635690896 4.959177344430 -0.000042310767 C 1.396926691574 4.959660978021 -0.000158481698 C -1.396926427620 -4.959661356303 0.000158389368 C 1.398635957265 -4.959177074635 0.000042169806 C -1.400461488853 2.474680838813 0.000104622141 C 1.399603328073 2.475169602261 -0.000088819220 C -1.399603632661 -2.475169697392 0.000088748080 C 1.400461354902 -2.474680673742 -0.000104296798 C -1.402348175138 -0.000245307518 0.000119496047 C 1.402347788298 0.000245384684 -0.000119781415 C -0.724807104393 3.702168431733 -0.000093779337 C 0.723526685231 3.702427239839 0.000028989331 C -0.723526773700 -3.702427297068 -0.000029125850 C 0.724807074974 -3.702168345769 0.000094022797 C -0.729676144880 1.235608990035 -0.000025286082 C 0.729246392980 1.235871548126 0.000052744991 C -0.729246840912 -1.235871541757 -0.000052511851 C 0.729675763336 -1.235608914491 0.000025716453 H -1.246911313595 7.094359726201 0.000122448825 H 1.244489564291 7.094783754546 0.000020169279 H -1.244488730946 -7.094784219194 -0.000020039534 H 1.246912023274 -7.094359521770 -0.000122182561 H -2.485786164179 4.953836447516 0.000416111007 H 2.484078356961 4.954735807272 -0.000489688752 H -2.484078163769 -4.954736455542 0.000489568038 H 2.485786428981 -4.953836082456 -0.000416152117 H -2.488087035087 2.472712098478 0.000545397562 H 2.487230844705 2.473644075471 -0.000552849476 H -2.487231118178 -2.473644368535 0.000552785949 H 2.488086977314 -2.472711724062 -0.000545825948 H -2.489687144198 -0.000471806625 0.000561741180 H 2.489686686634 0.000471952597 -0.000561622148 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:43:15 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710528708404 6.150070328782 -0.000119646887 12.000000000000 C 0.708416084980 6.150318320449 -0.000102536548 12.000000000000 C -0.708415524462 -6.150318556421 0.000102587151 12.000000000000 C 0.710529288499 -6.150070215530 0.000119101938 12.000000000000 C -1.398635690896 4.959177344430 -0.000042310767 12.000000000000 C 1.396926691574 4.959660978021 -0.000158481698 12.000000000000 C -1.396926427620 -4.959661356303 0.000158389368 12.000000000000 C 1.398635957265 -4.959177074635 0.000042169806 12.000000000000 C -1.400461488853 2.474680838813 0.000104622141 12.000000000000 C 1.399603328073 2.475169602261 -0.000088819220 12.000000000000 C -1.399603632661 -2.475169697392 0.000088748080 12.000000000000 C 1.400461354902 -2.474680673742 -0.000104296798 12.000000000000 C -1.402348175138 -0.000245307518 0.000119496047 12.000000000000 C 1.402347788298 0.000245384684 -0.000119781415 12.000000000000 C -0.724807104393 3.702168431733 -0.000093779337 12.000000000000 C 0.723526685231 3.702427239839 0.000028989331 12.000000000000 C -0.723526773700 -3.702427297068 -0.000029125850 12.000000000000 C 0.724807074974 -3.702168345769 0.000094022797 12.000000000000 C -0.729676144880 1.235608990035 -0.000025286082 12.000000000000 C 0.729246392980 1.235871548126 0.000052744991 12.000000000000 C -0.729246840912 -1.235871541757 -0.000052511851 12.000000000000 C 0.729675763336 -1.235608914491 0.000025716453 12.000000000000 H -1.246911313595 7.094359726201 0.000122448825 1.007825032230 H 1.244489564291 7.094783754546 0.000020169279 1.007825032230 H -1.244488730946 -7.094784219194 -0.000020039534 1.007825032230 H 1.246912023274 -7.094359521770 -0.000122182561 1.007825032230 H -2.485786164179 4.953836447516 0.000416111007 1.007825032230 H 2.484078356961 4.954735807272 -0.000489688752 1.007825032230 H -2.484078163769 -4.954736455542 0.000489568038 1.007825032230 H 2.485786428981 -4.953836082456 -0.000416152117 1.007825032230 H -2.488087035087 2.472712098478 0.000545397562 1.007825032230 H 2.487230844705 2.473644075471 -0.000552849476 1.007825032230 H -2.487231118178 -2.473644368535 0.000552785949 1.007825032230 H 2.488086977314 -2.472711724062 -0.000545825948 1.007825032230 H -2.489687144198 -0.000471806625 0.000561741180 1.007825032230 H 2.489686686634 0.000471952597 -0.000561622148 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04453 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1335.11397 B = 116.23371 C = 106.92493 [MHz] Nuclear repulsion = 1489.688371735904866 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740540 Total Blocks = 5440 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.034 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3276666218E-05. Reciprocal condition number of the overlap matrix is 6.3634772780E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03565173074276 -8.47036e+02 1.11574e-04 @DF-UKS iter 1: -847.04148601635734 -5.83429e-03 1.20443e-05 DIIS @DF-UKS iter 2: -847.04145548654787 3.05298e-05 1.96379e-05 DIIS @DF-UKS iter 3: -847.04150786337868 -5.23768e-05 5.15530e-06 DIIS @DF-UKS iter 4: -847.04151148342817 -3.62005e-06 1.03894e-06 DIIS @DF-UKS iter 5: -847.04151162418930 -1.40761e-07 4.64291e-07 DIIS @DF-UKS iter 6: -847.04151166423617 -4.00469e-08 2.03466e-07 DIIS @DF-UKS iter 7: -847.04151167176315 -7.52698e-09 7.38737e-08 DIIS @DF-UKS iter 8: -847.04151167295367 -1.19053e-09 5.99451e-08 DIIS @DF-UKS iter 9: -847.04151167356122 -6.07542e-10 1.93410e-08 DIIS @DF-UKS iter 10: -847.04151167365444 -9.32232e-11 4.15757e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000767989 ; deviation = 7.680e-05 Nbeta = 73.0000558862 ; deviation = 5.589e-05 Ntotal = 147.0001326851 ; deviation = 1.327e-04 @Spin Contamination Metric: 1.384235164E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.638423516E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056293 2A -10.056292 3A -10.055931 4A -10.055930 5A -10.055639 6A -10.055639 7A -10.055219 8A -10.055219 9A -10.054156 10A -10.054156 11A -10.054131 12A -10.054131 13A -10.053829 14A -10.053815 15A -10.053480 16A -10.053477 17A -10.038955 18A -10.038954 19A -10.038945 20A -10.038943 21A -10.032665 22A -10.032655 23A -0.756849 24A -0.747649 25A -0.724660 26A -0.694005 27A -0.661180 28A -0.654679 29A -0.651104 30A -0.628399 31A -0.613730 32A -0.597982 33A -0.557696 34A -0.547050 35A -0.498471 36A -0.494809 37A -0.478721 38A -0.469706 39A -0.463590 40A -0.451330 41A -0.398863 42A -0.396756 43A -0.396082 44A -0.366471 45A -0.359302 46A -0.346052 47A -0.327777 48A -0.326333 49A -0.323651 50A -0.313906 51A -0.303407 52A -0.296394 53A -0.288431 54A -0.281563 55A -0.280973 56A -0.277154 57A -0.276220 58A -0.269067 59A -0.254395 60A -0.241546 61A -0.239884 62A -0.227996 63A -0.211064 64A -0.209489 65A -0.204945 66A -0.195940 67A -0.184891 68A -0.169626 69A -0.160827 70A -0.140510 71A -0.117930 72A -0.101259 73A -0.052919 74A -0.006478 Alpha Virtual: 75A 0.070974 76A 0.102201 77A 0.117439 78A 0.139096 79A 0.146154 80A 0.146170 81A 0.146695 82A 0.158102 83A 0.161120 84A 0.165678 85A 0.178594 86A 0.183235 87A 0.185603 88A 0.198096 89A 0.198585 90A 0.205999 91A 0.213505 92A 0.220668 93A 0.242249 94A 0.261476 95A 0.264907 96A 0.290512 97A 0.306768 98A 0.312176 99A 0.324106 100A 0.350582 101A 0.350929 102A 0.368083 103A 0.370401 104A 0.378070 105A 0.386212 106A 0.391577 107A 0.402047 108A 0.407380 109A 0.410615 110A 0.413079 111A 0.421070 112A 0.426338 113A 0.442514 114A 0.452078 115A 0.464165 116A 0.482782 117A 0.489501 118A 0.492733 119A 0.496556 120A 0.497789 121A 0.500683 122A 0.504463 123A 0.512656 124A 0.514741 125A 0.516557 126A 0.519623 127A 0.523605 128A 0.527979 129A 0.538335 130A 0.538604 131A 0.538688 132A 0.540130 133A 0.543220 134A 0.543952 135A 0.554874 136A 0.566934 137A 0.568955 138A 0.571757 139A 0.577720 140A 0.580213 141A 0.582776 142A 0.587228 143A 0.595697 144A 0.600072 145A 0.602101 146A 0.603724 147A 0.605319 148A 0.608259 149A 0.610194 150A 0.610710 151A 0.626125 152A 0.635887 153A 0.637711 154A 0.640183 155A 0.653803 156A 0.656037 157A 0.676171 158A 0.695465 159A 0.699636 160A 0.705457 161A 0.710094 162A 0.721199 163A 0.722649 164A 0.725366 165A 0.731651 166A 0.738576 167A 0.740207 168A 0.742046 169A 0.743885 170A 0.743959 171A 0.763215 172A 0.766184 173A 0.776799 174A 0.781260 175A 0.798075 176A 0.799826 177A 0.801088 178A 0.823733 179A 0.831071 180A 0.838886 181A 0.840589 182A 0.842322 183A 0.846558 184A 0.880643 185A 0.883023 186A 0.886250 187A 0.896150 188A 0.902549 189A 0.911072 190A 0.915833 191A 0.918352 192A 0.928852 193A 0.928933 194A 0.951974 195A 0.953128 196A 0.965654 197A 0.968709 198A 0.970671 199A 1.001723 200A 1.016815 201A 1.021967 202A 1.034982 203A 1.046658 204A 1.053731 205A 1.072855 206A 1.079242 207A 1.084620 208A 1.088545 209A 1.090053 210A 1.090259 211A 1.115519 212A 1.127338 213A 1.136827 214A 1.151395 215A 1.152570 216A 1.157223 217A 1.163800 218A 1.176471 219A 1.180059 220A 1.185433 221A 1.187417 222A 1.199878 223A 1.200113 224A 1.200859 225A 1.209422 226A 1.224469 227A 1.227062 228A 1.246921 229A 1.249727 230A 1.252415 231A 1.257304 232A 1.269025 233A 1.281591 234A 1.302227 235A 1.307698 236A 1.319173 237A 1.335552 238A 1.357516 239A 1.357820 240A 1.398990 241A 1.398996 242A 1.429290 243A 1.447852 244A 1.458177 245A 1.466698 246A 1.492848 247A 1.522095 248A 1.528398 249A 1.528515 250A 1.532680 251A 1.553573 252A 1.559318 253A 1.561638 254A 1.573365 255A 1.581959 256A 1.587532 257A 1.600392 258A 1.609342 259A 1.624854 260A 1.629275 261A 1.635640 262A 1.636993 263A 1.646469 264A 1.657681 265A 1.658407 266A 1.658435 267A 1.665821 268A 1.667978 269A 1.668716 270A 1.690402 271A 1.701405 272A 1.708392 273A 1.722393 274A 1.727648 275A 1.739257 276A 1.748671 277A 1.772576 278A 1.793007 279A 1.810524 280A 1.814889 281A 1.824983 282A 1.830534 283A 1.835620 284A 1.842490 285A 1.842847 286A 1.848521 287A 1.855609 288A 1.859685 289A 1.901942 290A 1.911265 291A 1.917011 292A 1.918007 293A 1.923682 294A 1.933764 295A 1.946040 296A 1.946283 297A 1.958569 298A 1.961073 299A 1.969715 300A 1.995385 301A 1.995917 302A 2.004852 303A 2.005899 304A 2.010889 305A 2.013317 306A 2.023744 307A 2.035250 308A 2.038937 309A 2.040025 310A 2.047181 311A 2.048799 312A 2.060630 313A 2.063057 314A 2.069814 315A 2.078806 316A 2.099485 317A 2.119106 318A 2.121819 319A 2.131318 320A 2.142556 321A 2.155299 322A 2.178090 323A 2.201405 324A 2.208894 325A 2.221226 326A 2.221317 327A 2.242156 328A 2.264233 329A 2.280444 330A 2.281233 331A 2.296272 332A 2.322978 333A 2.324446 334A 2.342493 335A 2.354172 336A 2.361734 337A 2.365733 338A 2.387385 339A 2.390596 340A 2.398430 341A 2.405476 342A 2.413975 343A 2.414693 344A 2.446932 345A 2.483568 346A 2.508932 347A 2.519026 348A 2.524747 349A 2.547683 350A 2.551106 351A 2.583533 352A 2.587290 353A 2.593897 354A 2.634109 355A 2.650764 356A 2.657844 357A 2.660444 358A 2.672430 359A 2.688854 360A 2.704212 361A 2.708188 362A 2.715235 363A 2.716997 364A 2.719991 365A 2.734428 366A 2.739503 367A 2.740414 368A 2.748888 369A 2.756304 370A 2.763412 371A 2.783885 372A 2.784266 373A 2.788160 374A 2.790567 375A 2.810443 376A 2.813248 377A 2.813665 378A 2.820339 379A 2.822120 380A 2.825495 381A 2.826488 382A 2.831386 383A 2.849512 384A 2.864976 385A 2.875356 386A 2.884256 387A 2.887311 388A 2.899902 389A 2.904902 390A 2.914631 391A 2.920158 392A 2.937603 393A 2.944813 394A 2.985255 395A 2.991228 396A 2.996196 397A 2.998378 398A 3.036204 399A 3.049093 400A 3.051055 401A 3.055574 402A 3.066407 403A 3.075889 404A 3.122868 405A 3.126656 406A 3.157159 407A 3.186234 408A 3.200959 409A 3.205315 410A 3.288193 411A 3.289726 412A 3.293240 413A 3.299286 414A 3.326767 415A 3.364444 416A 3.427626 417A 3.430934 418A 3.438902 419A 3.478818 420A 3.487155 421A 3.488484 422A 3.492395 423A 3.500159 424A 3.511961 425A 3.533054 426A 3.559277 427A 3.561227 428A 3.589541 429A 3.592181 430A 3.624580 431A 3.650670 432A 3.691190 433A 3.712645 434A 3.744628 435A 3.750946 436A 3.760969 437A 3.765821 438A 3.787217 439A 3.804354 440A 3.805920 441A 4.127416 442A 4.127961 443A 4.136990 444A 4.140518 445A 4.278106 446A 4.281174 447A 4.300023 448A 4.333502 449A 4.349513 450A 4.352442 451A 4.383692 452A 4.515643 453A 4.753094 454A 4.923161 455A 4.929358 456A 4.932653 457A 4.953813 458A 4.955480 459A 23.525690 460A 23.666917 461A 23.817687 462A 23.910853 463A 23.939764 464A 23.956587 465A 24.002074 466A 24.037150 467A 24.038836 468A 24.077426 469A 24.105277 470A 24.109343 471A 24.200421 472A 24.218780 473A 24.220922 474A 24.237008 475A 24.239162 476A 24.239988 477A 24.254522 478A 24.265372 479A 24.305077 480A 24.305428 Beta Occupied: 1A -10.056470 2A -10.056468 3A -10.056105 4A -10.056104 5A -10.055240 6A -10.055240 7A -10.054816 8A -10.054816 9A -10.054558 10A -10.054544 11A -10.054207 12A -10.054205 13A -10.053430 14A -10.053430 15A -10.053420 16A -10.053420 17A -10.036838 18A -10.036837 19A -10.036826 20A -10.036824 21A -10.029878 22A -10.029866 23A -0.755005 24A -0.745959 25A -0.722898 26A -0.692206 27A -0.657755 28A -0.652610 29A -0.648629 30A -0.625628 31A -0.613253 32A -0.595194 33A -0.554042 34A -0.542743 35A -0.496700 36A -0.494529 37A -0.476960 38A -0.467820 39A -0.461221 40A -0.448472 41A -0.398102 42A -0.395867 43A -0.394542 44A -0.365160 45A -0.358378 46A -0.344806 47A -0.326916 48A -0.325205 49A -0.323236 50A -0.312981 51A -0.302551 52A -0.295503 53A -0.287214 54A -0.279294 55A -0.276645 56A -0.275845 57A -0.275215 58A -0.264566 59A -0.253749 60A -0.238881 61A -0.236546 62A -0.227445 63A -0.209647 64A -0.209011 65A -0.199413 66A -0.195503 67A -0.175847 68A -0.162832 69A -0.154232 70A -0.132542 71A -0.115969 72A -0.091807 73A -0.036376 Beta Virtual: 74A 0.037252 75A 0.083823 76A 0.100934 77A 0.127618 78A 0.146352 79A 0.146365 80A 0.146962 81A 0.155496 82A 0.158592 83A 0.166001 84A 0.170171 85A 0.179314 86A 0.183636 87A 0.186167 88A 0.198486 89A 0.199124 90A 0.210204 91A 0.213925 92A 0.221368 93A 0.242686 94A 0.262944 95A 0.269204 96A 0.291313 97A 0.310196 98A 0.311883 99A 0.326257 100A 0.351296 101A 0.352267 102A 0.368228 103A 0.370994 104A 0.378161 105A 0.387317 106A 0.392307 107A 0.401869 108A 0.407190 109A 0.410898 110A 0.413689 111A 0.423381 112A 0.428820 113A 0.444114 114A 0.454805 115A 0.464973 116A 0.483395 117A 0.493473 118A 0.494373 119A 0.499140 120A 0.500830 121A 0.505172 122A 0.506314 123A 0.514808 124A 0.518224 125A 0.518336 126A 0.523420 127A 0.524694 128A 0.536927 129A 0.540126 130A 0.542477 131A 0.542542 132A 0.543286 133A 0.544165 134A 0.545186 135A 0.555815 136A 0.569854 137A 0.571863 138A 0.575903 139A 0.579566 140A 0.581921 141A 0.583279 142A 0.588139 143A 0.596727 144A 0.602606 145A 0.603927 146A 0.604742 147A 0.609307 148A 0.611106 149A 0.612341 150A 0.612487 151A 0.626144 152A 0.638504 153A 0.639452 154A 0.641639 155A 0.658670 156A 0.659025 157A 0.678095 158A 0.695971 159A 0.701281 160A 0.706600 161A 0.710820 162A 0.722472 163A 0.725969 164A 0.727803 165A 0.735570 166A 0.739613 167A 0.740957 168A 0.742976 169A 0.744512 170A 0.744705 171A 0.763867 172A 0.767763 173A 0.776891 174A 0.782475 175A 0.798618 176A 0.801492 177A 0.803589 178A 0.824715 179A 0.831970 180A 0.839961 181A 0.841868 182A 0.842975 183A 0.847399 184A 0.881649 185A 0.885198 186A 0.887046 187A 0.898899 188A 0.902984 189A 0.912566 190A 0.916717 191A 0.919304 192A 0.929883 193A 0.930384 194A 0.953500 195A 0.954027 196A 0.967065 197A 0.969582 198A 0.972340 199A 1.002988 200A 1.018207 201A 1.023115 202A 1.036256 203A 1.046687 204A 1.056356 205A 1.076657 206A 1.081575 207A 1.087059 208A 1.089415 209A 1.090927 210A 1.091219 211A 1.117396 212A 1.128456 213A 1.138746 214A 1.153033 215A 1.155586 216A 1.158651 217A 1.165056 218A 1.178901 219A 1.183428 220A 1.189635 221A 1.190617 222A 1.200648 223A 1.201058 224A 1.205066 225A 1.211844 226A 1.227968 227A 1.229419 228A 1.249126 229A 1.250978 230A 1.255367 231A 1.257360 232A 1.273150 233A 1.283485 234A 1.302605 235A 1.309049 236A 1.319628 237A 1.337358 238A 1.358920 239A 1.359016 240A 1.400432 241A 1.400547 242A 1.430858 243A 1.449377 244A 1.460084 245A 1.468547 246A 1.493575 247A 1.523525 248A 1.528793 249A 1.529483 250A 1.533867 251A 1.554428 252A 1.562202 253A 1.566270 254A 1.574185 255A 1.582422 256A 1.588649 257A 1.603721 258A 1.611306 259A 1.628315 260A 1.633080 261A 1.636034 262A 1.639089 263A 1.648536 264A 1.659617 265A 1.659617 266A 1.661051 267A 1.666974 268A 1.670361 269A 1.673133 270A 1.692826 271A 1.702577 272A 1.709858 273A 1.723169 274A 1.729363 275A 1.739782 276A 1.749655 277A 1.774813 278A 1.793226 279A 1.811482 280A 1.815687 281A 1.827166 282A 1.831671 283A 1.836745 284A 1.843426 285A 1.843762 286A 1.851527 287A 1.856418 288A 1.861289 289A 1.903893 290A 1.911618 291A 1.919594 292A 1.921384 293A 1.924616 294A 1.933990 295A 1.951013 296A 1.951163 297A 1.960402 298A 1.963058 299A 1.971103 300A 1.997424 301A 1.998744 302A 2.005371 303A 2.010073 304A 2.011870 305A 2.020433 306A 2.024290 307A 2.035393 308A 2.039940 309A 2.041444 310A 2.049817 311A 2.050949 312A 2.062698 313A 2.063833 314A 2.071013 315A 2.082808 316A 2.102315 317A 2.119355 318A 2.124536 319A 2.131731 320A 2.142539 321A 2.158890 322A 2.178436 323A 2.202221 324A 2.209049 325A 2.221461 326A 2.224781 327A 2.245102 328A 2.268301 329A 2.281552 330A 2.285887 331A 2.298916 332A 2.323749 333A 2.324431 334A 2.343861 335A 2.354937 336A 2.361447 337A 2.369209 338A 2.388693 339A 2.391951 340A 2.400997 341A 2.405181 342A 2.415387 343A 2.415538 344A 2.447587 345A 2.486318 346A 2.509161 347A 2.521318 348A 2.524879 349A 2.549387 350A 2.552325 351A 2.586938 352A 2.590799 353A 2.597418 354A 2.635788 355A 2.653754 356A 2.658838 357A 2.663319 358A 2.673070 359A 2.692279 360A 2.704682 361A 2.708881 362A 2.715463 363A 2.717926 364A 2.720503 365A 2.735168 366A 2.741266 367A 2.743595 368A 2.749171 369A 2.756608 370A 2.763812 371A 2.784121 372A 2.785206 373A 2.788731 374A 2.791095 375A 2.811054 376A 2.818930 377A 2.819369 378A 2.822684 379A 2.825702 380A 2.826082 381A 2.827197 382A 2.840076 383A 2.850381 384A 2.865638 385A 2.879591 386A 2.885694 387A 2.887851 388A 2.900822 389A 2.906732 390A 2.914857 391A 2.920650 392A 2.941349 393A 2.949978 394A 2.991263 395A 2.991780 396A 2.996946 397A 3.001163 398A 3.036752 399A 3.053065 400A 3.056248 401A 3.056257 402A 3.067453 403A 3.076721 404A 3.127207 405A 3.129511 406A 3.159964 407A 3.188318 408A 3.201862 409A 3.206978 410A 3.288641 411A 3.290277 412A 3.293223 413A 3.300061 414A 3.327236 415A 3.365186 416A 3.428270 417A 3.431682 418A 3.439900 419A 3.479018 420A 3.488267 421A 3.489171 422A 3.493410 423A 3.500800 424A 3.512641 425A 3.534179 426A 3.560134 427A 3.561889 428A 3.590076 429A 3.592691 430A 3.625453 431A 3.651620 432A 3.691756 433A 3.713703 434A 3.746978 435A 3.751805 436A 3.763296 437A 3.766292 438A 3.788973 439A 3.806854 440A 3.808413 441A 4.128657 442A 4.129221 443A 4.138060 444A 4.141597 445A 4.278981 446A 4.282382 447A 4.302920 448A 4.335055 449A 4.351719 450A 4.355531 451A 4.385970 452A 4.517820 453A 4.755712 454A 4.924301 455A 4.930801 456A 4.934042 457A 4.955146 458A 4.957421 459A 23.526342 460A 23.667505 461A 23.818313 462A 23.911517 463A 23.940348 464A 23.957202 465A 24.002673 466A 24.037746 467A 24.039364 468A 24.078041 469A 24.104936 470A 24.108899 471A 24.202452 472A 24.220210 473A 24.222366 474A 24.239100 475A 24.239821 476A 24.240665 477A 24.255901 478A 24.266809 479A 24.305673 480A 24.306026 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04151167365444 => Energetics <= Nuclear Repulsion Energy = 1489.6883717359048660 One-Electron Energy = -4120.1345668684607517 Two-Electron Energy = 1884.6603755797575559 DFT Exchange-Correlation Energy = -101.2556921208565370 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415116736546679 UHF NO Occupations: HONO-2 : 72 A 1.9981407 HONO-1 : 73 A 1.9975984 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024016 LUNO+1 : 76 A 0.0018593 LUNO+2 : 77 A 0.0008369 LUNO+3 : 78 A 0.0005836 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:47:52 2022 Module time: user time = 5131.94 seconds = 85.53 minutes system time = 180.43 seconds = 3.01 minutes total time = 277 seconds = 4.62 minutes Total time: user time = 30235.80 seconds = 503.93 minutes system time = 1034.19 seconds = 17.24 minutes total time = 1646 seconds = 27.43 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:47:52 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710528708404 6.150070328782 -0.000119646887 12.000000000000 C 0.708416084980 6.150318320449 -0.000102536548 12.000000000000 C -0.708415524462 -6.150318556421 0.000102587151 12.000000000000 C 0.710529288499 -6.150070215530 0.000119101938 12.000000000000 C -1.398635690896 4.959177344430 -0.000042310767 12.000000000000 C 1.396926691574 4.959660978021 -0.000158481698 12.000000000000 C -1.396926427620 -4.959661356303 0.000158389368 12.000000000000 C 1.398635957265 -4.959177074635 0.000042169806 12.000000000000 C -1.400461488853 2.474680838813 0.000104622141 12.000000000000 C 1.399603328073 2.475169602261 -0.000088819220 12.000000000000 C -1.399603632661 -2.475169697392 0.000088748080 12.000000000000 C 1.400461354902 -2.474680673742 -0.000104296798 12.000000000000 C -1.402348175138 -0.000245307518 0.000119496047 12.000000000000 C 1.402347788298 0.000245384684 -0.000119781415 12.000000000000 C -0.724807104393 3.702168431733 -0.000093779337 12.000000000000 C 0.723526685231 3.702427239839 0.000028989331 12.000000000000 C -0.723526773700 -3.702427297068 -0.000029125850 12.000000000000 C 0.724807074974 -3.702168345769 0.000094022797 12.000000000000 C -0.729676144880 1.235608990035 -0.000025286082 12.000000000000 C 0.729246392980 1.235871548126 0.000052744991 12.000000000000 C -0.729246840912 -1.235871541757 -0.000052511851 12.000000000000 C 0.729675763336 -1.235608914491 0.000025716453 12.000000000000 H -1.246911313595 7.094359726201 0.000122448825 1.007825032230 H 1.244489564291 7.094783754546 0.000020169279 1.007825032230 H -1.244488730946 -7.094784219194 -0.000020039534 1.007825032230 H 1.246912023274 -7.094359521770 -0.000122182561 1.007825032230 H -2.485786164179 4.953836447516 0.000416111007 1.007825032230 H 2.484078356961 4.954735807272 -0.000489688752 1.007825032230 H -2.484078163769 -4.954736455542 0.000489568038 1.007825032230 H 2.485786428981 -4.953836082456 -0.000416152117 1.007825032230 H -2.488087035087 2.472712098478 0.000545397562 1.007825032230 H 2.487230844705 2.473644075471 -0.000552849476 1.007825032230 H -2.487231118178 -2.473644368535 0.000552785949 1.007825032230 H 2.488086977314 -2.472711724062 -0.000545825948 1.007825032230 H -2.489687144198 -0.000471806625 0.000561741180 1.007825032230 H 2.489686686634 0.000471952597 -0.000561622148 1.007825032230 Nuclear repulsion = 1489.688371735904866 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740540 Total Blocks = 5440 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001617676794 -0.000587970025 -0.000025534519 2 0.001620170756 -0.000584797019 0.000008364737 3 -0.001620196627 0.000584845782 -0.000008302144 4 0.001617692858 0.000587979151 0.000025414869 5 0.000506671653 0.002019950775 -0.000015985284 6 -0.000507683713 0.002014890011 0.000003602944 7 0.000507720998 -0.002014929054 -0.000003606191 8 -0.000506706448 -0.002019918781 0.000015993230 9 0.000270048819 0.001847348963 -0.000001966503 10 -0.000271783983 0.001837205525 0.000004053906 11 0.000271733857 -0.001837238785 -0.000004072204 12 -0.000270091481 -0.001847399960 0.000001976203 13 -0.000020304495 0.000005971386 -0.000003183260 14 0.000020335387 -0.000006003663 0.000003071492 15 0.000157891230 -0.001752640270 -0.000042135256 16 -0.000156239923 -0.001743535873 0.000053442776 17 0.000156221513 0.001743584055 -0.000053495085 18 -0.000157891549 0.001752616763 0.000042196280 19 0.001530184757 -0.000787979822 -0.000045726773 20 -0.001529784220 -0.000778009926 0.000046223142 21 0.001529754712 0.000778076278 -0.000046181104 22 -0.001530193533 0.000787978473 0.000045802937 23 0.000270851997 0.000290813250 0.000004596868 24 -0.000268667281 0.000290151462 0.000010183715 25 0.000268668305 -0.000290178861 -0.000010186192 26 -0.000270865897 -0.000290807452 -0.000004553486 27 -0.000084239577 -0.000396503024 0.000018200797 28 0.000083854941 -0.000391112233 -0.000015132486 29 -0.000083848641 0.000391111926 0.000015126351 30 0.000084251828 0.000396481562 -0.000018199538 31 -0.000055570131 -0.000315754954 0.000017027437 32 0.000056457956 -0.000307928239 -0.000017325281 33 -0.000056397299 0.000307930824 0.000017336653 34 0.000055638124 0.000315762836 -0.000017055108 35 -0.000028796177 -0.000004276524 0.000015853253 36 0.000028787939 0.000004285451 -0.000015827229 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:48:50 2022 Module time: user time = 889.22 seconds = 14.82 minutes system time = 26.04 seconds = 0.43 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 31125.08 seconds = 518.75 minutes system time = 1060.24 seconds = 17.67 minutes total time = 1704 seconds = 28.40 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3427046632 11.6219485737 -0.0002260998 C 1.3387123835 11.6224172100 -0.0001937660 C -1.3387113243 -11.6224176560 0.0001938616 C 1.3427057594 -11.6219483597 0.0002250700 C -2.6430384051 9.3714869885 -0.0000799558 C 2.6398088644 9.3724009236 -0.0002994870 C -2.6398083656 -9.3724016384 0.0002993125 C 2.6430389084 -9.3714864787 0.0000796894 C -2.6464886632 4.6764690333 0.0001977072 C 2.6448669743 4.6773926623 -0.0001678440 C -2.6448675499 -4.6773928421 0.0001677096 C 2.6464884101 -4.6764687213 -0.0001970924 C -2.6500539835 -0.0004635640 0.0002258148 C 2.6500532525 0.0004637098 -0.0002263541 C -1.3696869211 6.9960844063 -0.0001772173 C 1.3672672795 6.9965734827 0.0000547819 C -1.3672674467 -6.9965735909 -0.0000550399 C 1.3696868655 -6.9960842438 0.0001776773 C -1.3788880741 2.3349625893 -0.0000477838 C 1.3780759607 2.3354587522 0.0000996736 C -1.3780768072 -2.3354587402 -0.0000992330 C 1.3788873531 -2.3349624466 0.0000485971 H -2.3563208854 13.4063969180 0.0002313947 H 2.3517444425 13.4071982154 0.0000381144 H -2.3517428677 -13.4071990935 -0.0000378692 H 2.3563222265 -13.4063965317 -0.0002308916 H -4.6974550568 9.3613941561 0.0007863358 H 4.6942277688 9.3630936997 -0.0009253776 H -4.6942274038 -9.3630949248 0.0009251495 H 4.6974555572 -9.3613934663 -0.0007864135 H -4.7018030726 4.6727486532 0.0010306520 H 4.7001851073 4.6745098345 -0.0010447341 H -4.7001856241 -4.6745103883 0.0010446140 H 4.7018029634 -4.6727479457 -0.0010314616 H -4.7048268406 -0.0008915853 0.0010615370 H 4.7048259759 0.0008918612 -0.0010613120 -0.0016176768 -0.0005879700 -0.0000255345 0.0016201708 -0.0005847970 0.0000083647 -0.0016201966 0.0005848458 -0.0000083021 0.0016176929 0.0005879792 0.0000254149 0.0005066717 0.0020199508 -0.0000159853 -0.0005076837 0.0020148900 0.0000036029 0.0005077210 -0.0020149291 -0.0000036062 -0.0005067064 -0.0020199188 0.0000159932 0.0002700488 0.0018473490 -0.0000019665 -0.0002717840 0.0018372055 0.0000040539 0.0002717339 -0.0018372388 -0.0000040722 -0.0002700915 -0.0018474000 0.0000019762 -0.0000203045 0.0000059714 -0.0000031833 0.0000203354 -0.0000060037 0.0000030715 0.0001578912 -0.0017526403 -0.0000421353 -0.0001562399 -0.0017435359 0.0000534428 0.0001562215 0.0017435841 -0.0000534951 -0.0001578915 0.0017526168 0.0000421963 0.0015301848 -0.0007879798 -0.0000457268 -0.0015297842 -0.0007780099 0.0000462231 0.0015297547 0.0007780763 -0.0000461811 -0.0015301935 0.0007879785 0.0000458029 0.0002708520 0.0002908132 0.0000045969 -0.0002686673 0.0002901515 0.0000101837 0.0002686683 -0.0002901789 -0.0000101862 -0.0002708659 -0.0002908075 -0.0000045535 -0.0000842396 -0.0003965030 0.0000182008 0.0000838549 -0.0003911122 -0.0000151325 -0.0000838486 0.0003911119 0.0000151264 0.0000842518 0.0003964816 -0.0000181995 -0.0000555701 -0.0003157550 0.0000170274 0.0000564580 -0.0003079282 -0.0000173253 -0.0000563973 0.0003079308 0.0000173367 0.0000556381 0.0003157628 -0.0000170551 -0.0000287962 -0.0000042765 0.0000158533 0.0000287879 0.0000042855 -0.0000158272 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.342705 -0.710529 R(1,Y) = 11.621949 6.150070 R(1,Z) = -0.000226 -0.000120 R(2,X) = 1.338712 0.708416 R(2,Y) = 11.622417 6.150318 R(2,Z) = -0.000194 -0.000103 R(3,X) = -1.338711 -0.708416 R(3,Y) = -11.622418 -6.150319 R(3,Z) = 0.000194 0.000103 R(4,X) = 1.342706 0.710529 R(4,Y) = -11.621948 -6.150070 R(4,Z) = 0.000225 0.000119 R(5,X) = -2.643038 -1.398636 R(5,Y) = 9.371487 4.959177 R(5,Z) = -0.000080 -0.000042 R(6,X) = 2.639809 1.396927 R(6,Y) = 9.372401 4.959661 R(6,Z) = -0.000299 -0.000158 R(7,X) = -2.639808 -1.396926 R(7,Y) = -9.372402 -4.959661 R(7,Z) = 0.000299 0.000158 R(8,X) = 2.643039 1.398636 R(8,Y) = -9.371486 -4.959177 R(8,Z) = 0.000080 0.000042 R(9,X) = -2.646489 -1.400461 R(9,Y) = 4.676469 2.474681 R(9,Z) = 0.000198 0.000105 R(10,X) = 2.644867 1.399603 R(10,Y) = 4.677393 2.475170 R(10,Z) = -0.000168 -0.000089 R(11,X) = -2.644868 -1.399604 R(11,Y) = -4.677393 -2.475170 R(11,Z) = 0.000168 0.000089 R(12,X) = 2.646488 1.400461 R(12,Y) = -4.676469 -2.474681 R(12,Z) = -0.000197 -0.000104 R(13,X) = -2.650054 -1.402348 R(13,Y) = -0.000464 -0.000245 R(13,Z) = 0.000226 0.000119 R(14,X) = 2.650053 1.402348 R(14,Y) = 0.000464 0.000245 R(14,Z) = -0.000226 -0.000120 R(15,X) = -1.369687 -0.724807 R(15,Y) = 6.996084 3.702168 R(15,Z) = -0.000177 -0.000094 R(16,X) = 1.367267 0.723527 R(16,Y) = 6.996573 3.702427 R(16,Z) = 0.000055 0.000029 R(17,X) = -1.367267 -0.723527 R(17,Y) = -6.996574 -3.702427 R(17,Z) = -0.000055 -0.000029 R(18,X) = 1.369687 0.724807 R(18,Y) = -6.996084 -3.702168 R(18,Z) = 0.000178 0.000094 R(19,X) = -1.378888 -0.729676 R(19,Y) = 2.334963 1.235609 R(19,Z) = -0.000048 -0.000025 R(20,X) = 1.378076 0.729246 R(20,Y) = 2.335459 1.235872 R(20,Z) = 0.000100 0.000053 R(21,X) = -1.378077 -0.729247 R(21,Y) = -2.335459 -1.235872 R(21,Z) = -0.000099 -0.000053 R(22,X) = 1.378887 0.729676 R(22,Y) = -2.334962 -1.235609 R(22,Z) = 0.000049 0.000026 R(23,X) = -2.356321 -1.246911 R(23,Y) = 13.406397 7.094360 R(23,Z) = 0.000231 0.000122 R(24,X) = 2.351744 1.244490 R(24,Y) = 13.407198 7.094784 R(24,Z) = 0.000038 0.000020 R(25,X) = -2.351743 -1.244489 R(25,Y) = -13.407199 -7.094784 R(25,Z) = -0.000038 -0.000020 R(26,X) = 2.356322 1.246912 R(26,Y) = -13.406397 -7.094359 R(26,Z) = -0.000231 -0.000122 R(27,X) = -4.697455 -2.485786 R(27,Y) = 9.361394 4.953836 R(27,Z) = 0.000786 0.000416 R(28,X) = 4.694228 2.484078 R(28,Y) = 9.363094 4.954736 R(28,Z) = -0.000925 -0.000490 R(29,X) = -4.694227 -2.484078 R(29,Y) = -9.363095 -4.954736 R(29,Z) = 0.000925 0.000490 R(30,X) = 4.697456 2.485786 R(30,Y) = -9.361393 -4.953836 R(30,Z) = -0.000786 -0.000416 R(31,X) = -4.701803 -2.488087 R(31,Y) = 4.672749 2.472712 R(31,Z) = 0.001031 0.000545 R(32,X) = 4.700185 2.487231 R(32,Y) = 4.674510 2.473644 R(32,Z) = -0.001045 -0.000553 R(33,X) = -4.700186 -2.487231 R(33,Y) = -4.674510 -2.473644 R(33,Z) = 0.001045 0.000553 R(34,X) = 4.701803 2.488087 R(34,Y) = -4.672748 -2.472712 R(34,Z) = -0.001031 -0.000546 R(35,X) = -4.704827 -2.489687 R(35,Y) = -0.000892 -0.000472 R(35,Z) = 0.001062 0.000562 R(36,X) = 4.704826 2.489687 R(36,Y) = 0.000892 0.000472 R(36,Z) = -0.001061 -0.000562 Current energy : -847.0415116737 Energy change for the previous step: Projected : -0.0007805634 Actual : -0.0004295770 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Rejecting RFO root 1 because normalization gives large value. Using RFO vector 2. Norm of target step-size 0.02907 Projected energy change by RFO approximation: -0.0000939664 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.710529 0.013328 0.000587 -0.709941 2 R(1,Y) = 6.150070 0.004844 -0.001676 6.148394 3 R(1,Z) = -0.000120 0.000210 0.000040 -0.000079 4 R(2,X) = 0.708416 -0.013348 -0.000910 0.707506 5 R(2,Y) = 6.150318 0.004818 -0.001637 6.148681 6 R(2,Z) = -0.000103 -0.000069 0.000963 0.000861 7 R(3,X) = -0.708416 0.013348 0.000910 -0.707506 8 R(3,Y) = -6.150319 -0.004818 0.001637 -6.148682 9 R(3,Z) = 0.000103 0.000068 -0.000956 -0.000853 10 R(4,X) = 0.710529 -0.013328 -0.000587 0.709942 11 R(4,Y) = -6.150070 -0.004844 0.001676 -6.148394 12 R(4,Z) = 0.000119 -0.000209 -0.000032 0.000087 13 R(5,X) = -1.398636 -0.004174 -0.000369 -1.399005 14 R(5,Y) = 4.959177 -0.016642 -0.002409 4.956769 15 R(5,Z) = -0.000042 0.000132 -0.000779 -0.000822 16 R(6,X) = 1.396927 0.004183 0.000116 1.397043 17 R(6,Y) = 4.959661 -0.016600 -0.002332 4.957329 18 R(6,Z) = -0.000158 -0.000030 0.001709 0.001550 19 R(7,X) = -1.396926 -0.004183 -0.000116 -1.397043 20 R(7,Y) = -4.959661 0.016600 0.002332 -4.957329 21 R(7,Z) = 0.000158 0.000030 -0.001706 -0.001547 22 R(8,X) = 1.398636 0.004175 0.000370 1.399005 23 R(8,Y) = -4.959177 0.016642 0.002409 -4.956768 24 R(8,Z) = 0.000042 -0.000132 0.000782 0.000824 25 R(9,X) = -1.400461 -0.002225 -0.000809 -1.401271 26 R(9,Y) = 2.474681 -0.015220 -0.001389 2.473292 27 R(9,Z) = 0.000105 0.000016 -0.001437 -0.001332 28 R(10,X) = 1.399603 0.002239 0.000691 1.400294 29 R(10,Y) = 2.475170 -0.015136 -0.001319 2.473851 30 R(10,Z) = -0.000089 -0.000033 0.001621 0.001532 31 R(11,X) = -1.399604 -0.002239 -0.000691 -1.400294 32 R(11,Y) = -2.475170 0.015136 0.001318 -2.473851 33 R(11,Z) = 0.000089 0.000034 -0.001625 -0.001536 34 R(12,X) = 1.400461 0.002225 0.000809 1.401271 35 R(12,Y) = -2.474681 0.015220 0.001389 -2.473292 36 R(12,Z) = -0.000104 -0.000016 0.001431 0.001327 37 R(13,X) = -1.402348 0.000167 -0.000708 -1.403056 38 R(13,Y) = -0.000245 -0.000049 -0.000034 -0.000279 39 R(13,Z) = 0.000119 0.000026 -0.001673 -0.001554 40 R(14,X) = 1.402348 -0.000168 0.000708 1.403055 41 R(14,Y) = 0.000245 0.000049 0.000034 0.000279 42 R(14,Z) = -0.000120 -0.000025 0.001667 0.001547 43 R(15,X) = -0.724807 -0.001301 -0.000225 -0.725032 44 R(15,Y) = 3.702168 0.014440 -0.000278 3.701891 45 R(15,Z) = -0.000094 0.000347 -0.000207 -0.000301 46 R(16,X) = 0.723527 0.001287 0.000043 0.723570 47 R(16,Y) = 3.702427 0.014365 -0.000241 3.702186 48 R(16,Z) = 0.000029 -0.000440 0.000717 0.000746 49 R(17,X) = -0.723527 -0.001287 -0.000043 -0.723570 50 R(17,Y) = -3.702427 -0.014365 0.000241 -3.702186 51 R(17,Z) = -0.000029 0.000441 -0.000718 -0.000747 52 R(18,X) = 0.724807 0.001301 0.000225 0.725032 53 R(18,Y) = -3.702168 -0.014439 0.000278 -3.701891 54 R(18,Z) = 0.000094 -0.000348 0.000205 0.000299 55 R(19,X) = -0.729676 -0.012607 -0.000899 -0.730576 56 R(19,Y) = 1.235609 0.006492 0.000095 1.235704 57 R(19,Z) = -0.000025 0.000377 -0.000599 -0.000624 58 R(20,X) = 0.729246 0.012603 0.000841 0.730088 59 R(20,Y) = 1.235872 0.006410 0.000130 1.236001 60 R(20,Z) = 0.000053 -0.000381 0.000650 0.000703 61 R(21,X) = -0.729247 -0.012603 -0.000842 -0.730088 62 R(21,Y) = -1.235872 -0.006410 -0.000130 -1.236001 63 R(21,Z) = -0.000053 0.000380 -0.000657 -0.000710 64 R(22,X) = 0.729676 0.012607 0.000899 0.730575 65 R(22,Y) = -1.235609 -0.006492 -0.000095 -1.235704 66 R(22,Z) = 0.000026 -0.000377 0.000591 0.000617 67 R(23,X) = -1.246911 -0.002231 -0.001174 -1.248085 68 R(23,Y) = 7.094360 -0.002396 -0.002747 7.091613 69 R(23,Z) = 0.000122 -0.000038 -0.000938 -0.000816 70 R(24,X) = 1.244490 0.002213 0.000788 1.245278 71 R(24,Y) = 7.094784 -0.002390 -0.002673 7.092111 72 R(24,Z) = 0.000020 -0.000084 0.001053 0.001073 73 R(25,X) = -1.244489 -0.002213 -0.000788 -1.245276 74 R(25,Y) = -7.094784 0.002391 0.002673 -7.092111 75 R(25,Z) = -0.000020 0.000084 -0.001042 -0.001062 76 R(26,X) = 1.246912 0.002232 0.001174 1.248086 77 R(26,Y) = -7.094359 0.002396 0.002747 -7.091613 78 R(26,Z) = -0.000122 0.000038 0.000949 0.000827 79 R(27,X) = -2.485786 0.000694 -0.000370 -2.486157 80 R(27,Y) = 4.953836 0.003267 -0.000336 4.953500 81 R(27,Z) = 0.000416 -0.000150 -0.002830 -0.002414 82 R(28,X) = 2.484078 -0.000691 0.000116 2.484194 83 R(28,Y) = 4.954736 0.003222 -0.000243 4.954493 84 R(28,Z) = -0.000490 0.000125 0.003379 0.002889 85 R(29,X) = -2.484078 0.000691 -0.000116 -2.484194 86 R(29,Y) = -4.954736 -0.003222 0.000243 -4.954494 87 R(29,Z) = 0.000490 -0.000125 -0.003376 -0.002886 88 R(30,X) = 2.485786 -0.000694 0.000371 2.486157 89 R(30,Y) = -4.953836 -0.003267 0.000337 -4.953499 90 R(30,Z) = -0.000416 0.000150 0.002833 0.002416 91 R(31,X) = -2.488087 0.000458 -0.000833 -2.488920 92 R(31,Y) = 2.472712 0.002601 0.000221 2.472933 93 R(31,Z) = 0.000545 -0.000140 -0.003468 -0.002922 94 R(32,X) = 2.487231 -0.000465 0.000713 2.487943 95 R(32,Y) = 2.473644 0.002537 0.000280 2.473924 96 R(32,Z) = -0.000553 0.000143 0.003699 0.003146 97 R(33,X) = -2.487231 0.000465 -0.000713 -2.487944 98 R(33,Y) = -2.473644 -0.002537 -0.000280 -2.473925 99 R(33,Z) = 0.000553 -0.000143 -0.003703 -0.003150 100 R(34,X) = 2.488087 -0.000458 0.000833 2.488920 101 R(34,Y) = -2.472712 -0.002601 -0.000221 -2.472933 102 R(34,Z) = -0.000546 0.000141 0.003464 0.002918 103 R(35,X) = -2.489687 0.000237 -0.000757 -2.490444 104 R(35,Y) = -0.000472 0.000035 -0.000024 -0.000496 105 R(35,Z) = 0.000562 -0.000131 -0.003736 -0.003175 106 R(36,X) = 2.489687 -0.000237 0.000757 2.490444 107 R(36,Y) = 0.000472 -0.000035 0.000024 0.000496 108 R(36,Z) = -0.000562 0.000130 0.003729 0.003168 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -847.04151167 -4.30e-04 2.02e-03 7.99e-04 o 7.06e-03 2.80e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7099413505 6.1483942039 -0.0000792767 C 0.7075064544 6.1486814089 0.0008607614 C -0.7075055932 -6.1486817262 -0.0008531675 C 0.7099422018 -6.1483940551 0.0000873817 C -1.3990050170 4.9567687479 -0.0008216768 C 1.3970429466 4.9573288730 0.0015504106 C -1.3970425549 -4.9573293829 -0.0015474169 C 1.3990054788 -4.9567684005 0.0008242386 C -1.4012709742 2.4732918956 -0.0013321308 C 1.4002939424 2.4738510194 0.0015319437 C -1.4002943159 -2.4738512004 -0.0015363984 C 1.4012707532 -2.4732916011 0.0013269578 C -1.4030559924 -0.0002792300 -0.0015538439 C 1.4030554641 0.0002793198 0.0015468192 C -0.7250321371 3.7018909068 -0.0003005740 C 0.7235699795 3.7021859054 0.0007464562 C -0.7235700392 -3.7021860401 -0.0007474214 C 0.7250321404 -3.7018907548 0.0002988778 C -0.7305755713 1.2357040608 -0.0006242876 C 0.7300878801 1.2360013223 0.0007028431 C -0.7300884660 -1.2360013619 -0.0007096052 C 0.7305750378 -1.2357039428 0.0006171897 H -1.2480850374 7.0916129659 -0.0008159343 H 1.2452775997 7.0921109042 0.0010733373 H -1.2452764643 -7.0921114493 -0.0010622301 H 1.2480861484 -7.0916126659 0.0008265500 H -2.4861565025 4.9534999931 -0.0024142936 H 2.4841943115 4.9544929895 0.0028893973 H -2.4841940033 -4.9544938798 -0.0028862092 H 2.4861569476 -4.9534993071 0.0024163631 H -2.4889203035 2.4729332084 -0.0029222697 H 2.4879433929 2.4739240979 0.0031462842 H -2.4879437673 -2.4739245665 -0.0031503013 H 2.4889201407 -2.4729326940 0.0029183115 H -2.4904442185 -0.0004959741 -0.0031745255 H 2.4904436101 0.0004960791 0.0031678375 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.709941371557 6.148394230520 -0.000078807086 C 0.707506438964 6.148681435491 0.000861231117 C -0.707505614224 -6.148681747858 -0.000852697840 C 0.709942186371 -6.148394076824 0.000087851374 C -1.399005040763 4.956768769830 -0.000821207186 C 1.397042933875 4.957328894991 0.001550880284 C -1.397042578668 -4.957329399957 -0.001546947206 C 1.399005466004 -4.956768417479 0.000824708218 C -1.401270997927 2.473291907752 -0.001331661187 C 1.400293929633 2.473851031601 0.001532413404 C -1.400294339703 -2.473851207658 -0.001535928736 C 1.401270740455 -2.473291608316 0.001327427516 C -1.403056016169 -0.000279227569 -0.001553374261 C 1.403055451310 0.000279322230 0.001547288886 C -0.725032158257 3.701890923808 -0.000300104301 C 0.723569964111 3.702185922412 0.000746925903 C -0.723570060295 -3.702186052233 -0.000746951713 C 0.725032124992 -3.701890766844 0.000299347499 C -0.730575592407 1.235704068121 -0.000623817983 C 0.730087864693 1.236001329665 0.000703312793 C -0.730088487105 -1.236001364301 -0.000709135518 C 0.730575022405 -1.235703945212 0.000617659333 H -1.248085060537 7.091612996251 -0.000815464621 H 1.245277586362 7.092110934551 0.001073806983 H -1.245276487460 -7.092111474720 -0.001061760409 H 1.248086135054 -7.091612691310 0.000827019654 H -2.486156530493 4.953500015053 -0.002413823959 H 2.484194303051 4.954493011487 0.002889867010 H -2.484194031307 -4.954493896806 -0.002885739588 H 2.486156939085 -4.953499324067 0.002416832794 H -2.488920331582 2.472933220581 -0.002921800056 H 2.487943384466 2.473924110047 0.003146753862 H -2.487943795330 -2.473924573758 -0.003149831686 H 2.488920132245 -2.472932701219 0.002918781203 H -2.490444246571 -0.000495971672 -0.003174055889 H 2.490443601661 0.000496081602 0.003168307150 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:48:50 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709941371557 6.148394230520 -0.000078807086 12.000000000000 C 0.707506438964 6.148681435491 0.000861231117 12.000000000000 C -0.707505614224 -6.148681747858 -0.000852697840 12.000000000000 C 0.709942186371 -6.148394076824 0.000087851374 12.000000000000 C -1.399005040763 4.956768769830 -0.000821207186 12.000000000000 C 1.397042933875 4.957328894991 0.001550880284 12.000000000000 C -1.397042578668 -4.957329399957 -0.001546947206 12.000000000000 C 1.399005466004 -4.956768417479 0.000824708218 12.000000000000 C -1.401270997927 2.473291907752 -0.001331661187 12.000000000000 C 1.400293929633 2.473851031601 0.001532413404 12.000000000000 C -1.400294339703 -2.473851207658 -0.001535928736 12.000000000000 C 1.401270740455 -2.473291608316 0.001327427516 12.000000000000 C -1.403056016169 -0.000279227569 -0.001553374261 12.000000000000 C 1.403055451310 0.000279322230 0.001547288886 12.000000000000 C -0.725032158257 3.701890923808 -0.000300104301 12.000000000000 C 0.723569964111 3.702185922412 0.000746925903 12.000000000000 C -0.723570060295 -3.702186052233 -0.000746951713 12.000000000000 C 0.725032124992 -3.701890766844 0.000299347499 12.000000000000 C -0.730575592407 1.235704068121 -0.000623817983 12.000000000000 C 0.730087864693 1.236001329665 0.000703312793 12.000000000000 C -0.730088487105 -1.236001364301 -0.000709135518 12.000000000000 C 0.730575022405 -1.235703945212 0.000617659333 12.000000000000 H -1.248085060537 7.091612996251 -0.000815464621 1.007825032230 H 1.245277586362 7.092110934551 0.001073806983 1.007825032230 H -1.245276487460 -7.092111474720 -0.001061760409 1.007825032230 H 1.248086135054 -7.091612691310 0.000827019654 1.007825032230 H -2.486156530493 4.953500015053 -0.002413823959 1.007825032230 H 2.484194303051 4.954493011487 0.002889867010 1.007825032230 H -2.484194031307 -4.954493896806 -0.002885739588 1.007825032230 H 2.486156939085 -4.953499324067 0.002416832794 1.007825032230 H -2.488920331582 2.472933220581 -0.002921800056 1.007825032230 H 2.487943384466 2.473924110047 0.003146753862 1.007825032230 H -2.487943795330 -2.473924573758 -0.003149831686 1.007825032230 H 2.488920132245 -2.472932701219 0.002918781203 1.007825032230 H -2.490444246571 -0.000495971672 -0.003174055889 1.007825032230 H 2.490443601661 0.000496081602 0.003168307150 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04451 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1334.27282 B = 116.30508 C = 106.97992 [MHz] Nuclear repulsion = 1489.845695469285147 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740539 Total Blocks = 5430 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.032 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3375311835E-05. Reciprocal condition number of the overlap matrix is 6.3780473054E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04188833572334 -8.47042e+02 3.47531e-05 @DF-UKS iter 1: -847.04155846245885 3.29873e-04 2.79570e-06 DIIS @DF-UKS iter 2: -847.04155878009078 -3.17632e-07 3.08280e-06 DIIS @DF-UKS iter 3: -847.04155964484744 -8.64757e-07 1.47998e-06 DIIS @DF-UKS iter 4: -847.04155994277062 -2.97923e-07 2.50110e-07 DIIS @DF-UKS iter 5: -847.04155994917210 -6.40148e-09 2.19397e-07 DIIS @DF-UKS iter 6: -847.04155995594192 -6.76982e-09 5.35574e-08 DIIS @DF-UKS iter 7: -847.04155995637393 -4.32010e-10 2.81146e-08 DIIS @DF-UKS iter 8: -847.04155995652627 -1.52340e-10 9.94095e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000781801 ; deviation = 7.818e-05 Nbeta = 73.0000573903 ; deviation = 5.739e-05 Ntotal = 147.0001355704 ; deviation = 1.356e-04 @Spin Contamination Metric: 1.394684941E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639468494E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056284 2A -10.056283 3A -10.055921 4A -10.055921 5A -10.055563 6A -10.055563 7A -10.055137 8A -10.055137 9A -10.054054 10A -10.054054 11A -10.054030 12A -10.054030 13A -10.053825 14A -10.053812 15A -10.053480 16A -10.053477 17A -10.038889 18A -10.038888 19A -10.038879 20A -10.038877 21A -10.032598 22A -10.032588 23A -0.756801 24A -0.747711 25A -0.724650 26A -0.693947 27A -0.661330 28A -0.654473 29A -0.651221 30A -0.628493 31A -0.613694 32A -0.598027 33A -0.557476 34A -0.547189 35A -0.498333 36A -0.494871 37A -0.478714 38A -0.469674 39A -0.463384 40A -0.451517 41A -0.398798 42A -0.396803 43A -0.396008 44A -0.366513 45A -0.359081 46A -0.345951 47A -0.327943 48A -0.326540 49A -0.323715 50A -0.313601 51A -0.303349 52A -0.296333 53A -0.288547 54A -0.281530 55A -0.281068 56A -0.277094 57A -0.275997 58A -0.269098 59A -0.254477 60A -0.241528 61A -0.239650 62A -0.228135 63A -0.210980 64A -0.209635 65A -0.204876 66A -0.195949 67A -0.185041 68A -0.169699 69A -0.160647 70A -0.140549 71A -0.117886 72A -0.101238 73A -0.052626 74A -0.006707 Alpha Virtual: 75A 0.071114 76A 0.102200 77A 0.117530 78A 0.139001 79A 0.146181 80A 0.146197 81A 0.146742 82A 0.158051 83A 0.161255 84A 0.165621 85A 0.178635 86A 0.183181 87A 0.185630 88A 0.198072 89A 0.198666 90A 0.206090 91A 0.213551 92A 0.220745 93A 0.242324 94A 0.261461 95A 0.265003 96A 0.290426 97A 0.306754 98A 0.311979 99A 0.323938 100A 0.351070 101A 0.351250 102A 0.368327 103A 0.370617 104A 0.378787 105A 0.385894 106A 0.391255 107A 0.401700 108A 0.407286 109A 0.410866 110A 0.413194 111A 0.420952 112A 0.426498 113A 0.442938 114A 0.452174 115A 0.464205 116A 0.483040 117A 0.489506 118A 0.492681 119A 0.496578 120A 0.497671 121A 0.500715 122A 0.504656 123A 0.512580 124A 0.514752 125A 0.516458 126A 0.519626 127A 0.523601 128A 0.528062 129A 0.538353 130A 0.538546 131A 0.538666 132A 0.540439 133A 0.543204 134A 0.543591 135A 0.555087 136A 0.566982 137A 0.568772 138A 0.571733 139A 0.577844 140A 0.580196 141A 0.582683 142A 0.587393 143A 0.595622 144A 0.600168 145A 0.601892 146A 0.603575 147A 0.605322 148A 0.608153 149A 0.610167 150A 0.610848 151A 0.626901 152A 0.635991 153A 0.637833 154A 0.640782 155A 0.653825 156A 0.655894 157A 0.676150 158A 0.695899 159A 0.699591 160A 0.705370 161A 0.710238 162A 0.721246 163A 0.722736 164A 0.725213 165A 0.731624 166A 0.738798 167A 0.740707 168A 0.742241 169A 0.743891 170A 0.743918 171A 0.763327 172A 0.766570 173A 0.776922 174A 0.781200 175A 0.797878 176A 0.799680 177A 0.800953 178A 0.823993 179A 0.831456 180A 0.838916 181A 0.840420 182A 0.842247 183A 0.846361 184A 0.880507 185A 0.883334 186A 0.886112 187A 0.895948 188A 0.902556 189A 0.911472 190A 0.915969 191A 0.917894 192A 0.928659 193A 0.929075 194A 0.952199 195A 0.953394 196A 0.965804 197A 0.968962 198A 0.970764 199A 1.001841 200A 1.017159 201A 1.021963 202A 1.035026 203A 1.046620 204A 1.053638 205A 1.073149 206A 1.079208 207A 1.084390 208A 1.088921 209A 1.089834 210A 1.090114 211A 1.115577 212A 1.127334 213A 1.136886 214A 1.151457 215A 1.152726 216A 1.157146 217A 1.163803 218A 1.176570 219A 1.180406 220A 1.185326 221A 1.187302 222A 1.199898 223A 1.200532 224A 1.200836 225A 1.209439 226A 1.224565 227A 1.227103 228A 1.246878 229A 1.249950 230A 1.252718 231A 1.257409 232A 1.269295 233A 1.281472 234A 1.302325 235A 1.307531 236A 1.319295 237A 1.335695 238A 1.357697 239A 1.358001 240A 1.398838 241A 1.398898 242A 1.429429 243A 1.447860 244A 1.458428 245A 1.466664 246A 1.492714 247A 1.522706 248A 1.528259 249A 1.528775 250A 1.533085 251A 1.553524 252A 1.559460 253A 1.561756 254A 1.573356 255A 1.581726 256A 1.587371 257A 1.600461 258A 1.609741 259A 1.624730 260A 1.628864 261A 1.635749 262A 1.636526 263A 1.646613 264A 1.657279 265A 1.658500 266A 1.658534 267A 1.666099 268A 1.667620 269A 1.669065 270A 1.690889 271A 1.701208 272A 1.708557 273A 1.722627 274A 1.727849 275A 1.740104 276A 1.749349 277A 1.772527 278A 1.793495 279A 1.810064 280A 1.815881 281A 1.824623 282A 1.830387 283A 1.835684 284A 1.842556 285A 1.842909 286A 1.848443 287A 1.855282 288A 1.859280 289A 1.902574 290A 1.911079 291A 1.917097 292A 1.918223 293A 1.924477 294A 1.934848 295A 1.946255 296A 1.946393 297A 1.958720 298A 1.961153 299A 1.969971 300A 1.995775 301A 1.996122 302A 2.005412 303A 2.005538 304A 2.010791 305A 2.013469 306A 2.024564 307A 2.035412 308A 2.038988 309A 2.040112 310A 2.047667 311A 2.048862 312A 2.060903 313A 2.062901 314A 2.069484 315A 2.077772 316A 2.099196 317A 2.119374 318A 2.122506 319A 2.131210 320A 2.141930 321A 2.155000 322A 2.178133 323A 2.202334 324A 2.208460 325A 2.221068 326A 2.221836 327A 2.242735 328A 2.264476 329A 2.281168 330A 2.281561 331A 2.295761 332A 2.323922 333A 2.324462 334A 2.342355 335A 2.354523 336A 2.361468 337A 2.365451 338A 2.387660 339A 2.390241 340A 2.398807 341A 2.405188 342A 2.413422 343A 2.415059 344A 2.446645 345A 2.484075 346A 2.508471 347A 2.519196 348A 2.524395 349A 2.548841 350A 2.552229 351A 2.583346 352A 2.587337 353A 2.593726 354A 2.634308 355A 2.650778 356A 2.657611 357A 2.660513 358A 2.672510 359A 2.688892 360A 2.704313 361A 2.708256 362A 2.715312 363A 2.716954 364A 2.719800 365A 2.734720 366A 2.739512 367A 2.740611 368A 2.749014 369A 2.756205 370A 2.763533 371A 2.783822 372A 2.784365 373A 2.788383 374A 2.790566 375A 2.810599 376A 2.813304 377A 2.813837 378A 2.820538 379A 2.821899 380A 2.824250 381A 2.826216 382A 2.831415 383A 2.851306 384A 2.866719 385A 2.875395 386A 2.884673 387A 2.888078 388A 2.898689 389A 2.904842 390A 2.914543 391A 2.919402 392A 2.937731 393A 2.944860 394A 2.985449 395A 2.991117 396A 2.996055 397A 2.998660 398A 3.035603 399A 3.049516 400A 3.051280 401A 3.056417 402A 3.066490 403A 3.076646 404A 3.122911 405A 3.126208 406A 3.157616 407A 3.186323 408A 3.200496 409A 3.205155 410A 3.289040 411A 3.290381 412A 3.292268 413A 3.301262 414A 3.326759 415A 3.365130 416A 3.429256 417A 3.432702 418A 3.441055 419A 3.478312 420A 3.487722 421A 3.488787 422A 3.493530 423A 3.500350 424A 3.511551 425A 3.532431 426A 3.558223 427A 3.560791 428A 3.589004 429A 3.591589 430A 3.625922 431A 3.650758 432A 3.691887 433A 3.712649 434A 3.744741 435A 3.751700 436A 3.760898 437A 3.765343 438A 3.787223 439A 3.803878 440A 3.805539 441A 4.128052 442A 4.128589 443A 4.137015 444A 4.140495 445A 4.278795 446A 4.282040 447A 4.299973 448A 4.334165 449A 4.349916 450A 4.352342 451A 4.384122 452A 4.516189 453A 4.754115 454A 4.923242 455A 4.930801 456A 4.932417 457A 4.953094 458A 4.955110 459A 23.526023 460A 23.666914 461A 23.818591 462A 23.908092 463A 23.942078 464A 23.955995 465A 24.002878 466A 24.038970 467A 24.042491 468A 24.081353 469A 24.105992 470A 24.110506 471A 24.198723 472A 24.218996 473A 24.222040 474A 24.235616 475A 24.236281 476A 24.237189 477A 24.254263 478A 24.265680 479A 24.304303 480A 24.304635 Beta Occupied: 1A -10.056464 2A -10.056463 3A -10.056100 4A -10.056100 5A -10.055167 6A -10.055167 7A -10.054738 8A -10.054738 9A -10.054558 10A -10.054544 11A -10.054211 12A -10.054209 13A -10.053325 14A -10.053325 15A -10.053316 16A -10.053316 17A -10.036766 18A -10.036765 19A -10.036755 20A -10.036752 21A -10.029804 22A -10.029793 23A -0.754957 24A -0.746024 25A -0.722885 26A -0.692145 27A -0.657898 28A -0.652403 29A -0.648741 30A -0.625720 31A -0.613215 32A -0.595233 33A -0.553809 34A -0.542872 35A -0.496572 36A -0.494596 37A -0.476959 38A -0.467789 39A -0.461016 40A -0.448660 41A -0.398037 42A -0.395914 43A -0.394466 44A -0.365203 45A -0.358157 46A -0.344708 47A -0.327085 48A -0.325411 49A -0.323303 50A -0.312678 51A -0.302484 52A -0.295430 53A -0.287330 54A -0.279385 55A -0.276613 56A -0.275791 57A -0.274993 58A -0.264609 59A -0.253834 60A -0.238652 61A -0.236526 62A -0.227585 63A -0.209569 64A -0.209159 65A -0.199342 66A -0.195514 67A -0.175976 68A -0.162893 69A -0.154062 70A -0.132578 71A -0.115924 72A -0.091769 73A -0.036003 Beta Virtual: 74A 0.037089 75A 0.083923 76A 0.100897 77A 0.127681 78A 0.146379 79A 0.146392 80A 0.146835 81A 0.155539 82A 0.158541 83A 0.165944 84A 0.170312 85A 0.179355 86A 0.183583 87A 0.186195 88A 0.198463 89A 0.199207 90A 0.210290 91A 0.213971 92A 0.221446 93A 0.242762 94A 0.262931 95A 0.269285 96A 0.291228 97A 0.310166 98A 0.311674 99A 0.326079 100A 0.351603 101A 0.352772 102A 0.368465 103A 0.371209 104A 0.378873 105A 0.387005 106A 0.391990 107A 0.401520 108A 0.407086 109A 0.411147 110A 0.413810 111A 0.423266 112A 0.428956 113A 0.444542 114A 0.454887 115A 0.465022 116A 0.483645 117A 0.493485 118A 0.494346 119A 0.499165 120A 0.500748 121A 0.505195 122A 0.506474 123A 0.514740 124A 0.518233 125A 0.518241 126A 0.523435 127A 0.524665 128A 0.537039 129A 0.540063 130A 0.542521 131A 0.542783 132A 0.543328 133A 0.543823 134A 0.545172 135A 0.556022 136A 0.569672 137A 0.571925 138A 0.575880 139A 0.579683 140A 0.581903 141A 0.583171 142A 0.588306 143A 0.596650 144A 0.602397 145A 0.604023 146A 0.604598 147A 0.609312 148A 0.611083 149A 0.612401 150A 0.612455 151A 0.626911 152A 0.638633 153A 0.639549 154A 0.642239 155A 0.658523 156A 0.659062 157A 0.678064 158A 0.696400 159A 0.701233 160A 0.706509 161A 0.710971 162A 0.722521 163A 0.725816 164A 0.727902 165A 0.735541 166A 0.739843 167A 0.741459 168A 0.743162 169A 0.744515 170A 0.744662 171A 0.763973 172A 0.768155 173A 0.777009 174A 0.782412 175A 0.798409 176A 0.801347 177A 0.803459 178A 0.824974 179A 0.832352 180A 0.839988 181A 0.841693 182A 0.842892 183A 0.847199 184A 0.881518 185A 0.885523 186A 0.886902 187A 0.898714 188A 0.903003 189A 0.912960 190A 0.916840 191A 0.918854 192A 0.929686 193A 0.930500 194A 0.953746 195A 0.954299 196A 0.967211 197A 0.969836 198A 0.972429 199A 1.003103 200A 1.018546 201A 1.023111 202A 1.036313 203A 1.046652 204A 1.056257 205A 1.076948 206A 1.081540 207A 1.086824 208A 1.089794 209A 1.090712 210A 1.091067 211A 1.117444 212A 1.128447 213A 1.138800 214A 1.153094 215A 1.155747 216A 1.158569 217A 1.165055 218A 1.178988 219A 1.183781 220A 1.189535 221A 1.190507 222A 1.200666 223A 1.201478 224A 1.205052 225A 1.211856 226A 1.228073 227A 1.229464 228A 1.249077 229A 1.251192 230A 1.255666 231A 1.257458 232A 1.273415 233A 1.283363 234A 1.302705 235A 1.308879 236A 1.319749 237A 1.337502 238A 1.359100 239A 1.359194 240A 1.400276 241A 1.400448 242A 1.430998 243A 1.449385 244A 1.460340 245A 1.468499 246A 1.493443 247A 1.524148 248A 1.528664 249A 1.529740 250A 1.534256 251A 1.554381 252A 1.562349 253A 1.566395 254A 1.574178 255A 1.582179 256A 1.588491 257A 1.603793 258A 1.611707 259A 1.628188 260A 1.632664 261A 1.636139 262A 1.638628 263A 1.648673 264A 1.659705 265A 1.659711 266A 1.660660 267A 1.667248 268A 1.670705 269A 1.672802 270A 1.693316 271A 1.702387 272A 1.710017 273A 1.723396 274A 1.729563 275A 1.740626 276A 1.750323 277A 1.774754 278A 1.793705 279A 1.811012 280A 1.816678 281A 1.826804 282A 1.831519 283A 1.836825 284A 1.843490 285A 1.843823 286A 1.851464 287A 1.856086 288A 1.860879 289A 1.904548 290A 1.911444 291A 1.919690 292A 1.921611 293A 1.925416 294A 1.935077 295A 1.951243 296A 1.951300 297A 1.960538 298A 1.963144 299A 1.971378 300A 1.997644 301A 1.999141 302A 2.005927 303A 2.009694 304A 2.011767 305A 2.020627 306A 2.025095 307A 2.035553 308A 2.039992 309A 2.041519 310A 2.049866 311A 2.051440 312A 2.062972 313A 2.063669 314A 2.070664 315A 2.081772 316A 2.102031 317A 2.119622 318A 2.125212 319A 2.131623 320A 2.141907 321A 2.158599 322A 2.178477 323A 2.203163 324A 2.208599 325A 2.221977 326A 2.224619 327A 2.245675 328A 2.268548 329A 2.281882 330A 2.286621 331A 2.298404 332A 2.324442 333A 2.324686 334A 2.343729 335A 2.355288 336A 2.361175 337A 2.368932 338A 2.388973 339A 2.391605 340A 2.401370 341A 2.404895 342A 2.414825 343A 2.415904 344A 2.447301 345A 2.486811 346A 2.508697 347A 2.521476 348A 2.524527 349A 2.550545 350A 2.553448 351A 2.586754 352A 2.590849 353A 2.597252 354A 2.635984 355A 2.653766 356A 2.658605 357A 2.663385 358A 2.673144 359A 2.692317 360A 2.704780 361A 2.708945 362A 2.715538 363A 2.717884 364A 2.720312 365A 2.735461 366A 2.741462 367A 2.743609 368A 2.749291 369A 2.756510 370A 2.763932 371A 2.784074 372A 2.785289 373A 2.788959 374A 2.791093 375A 2.811210 376A 2.818988 377A 2.819554 378A 2.822460 379A 2.824837 380A 2.825901 381A 2.826926 382A 2.840126 383A 2.852206 384A 2.867407 385A 2.879626 386A 2.886084 387A 2.888599 388A 2.899614 389A 2.906670 390A 2.914766 391A 2.919889 392A 2.941464 393A 2.950047 394A 2.991145 395A 2.991982 396A 2.996808 397A 3.001455 398A 3.036151 399A 3.053477 400A 3.056472 401A 3.057097 402A 3.067536 403A 3.077476 404A 3.126760 405A 3.129592 406A 3.160419 407A 3.188338 408A 3.201439 409A 3.206806 410A 3.289475 411A 3.290805 412A 3.292366 413A 3.302036 414A 3.327226 415A 3.365867 416A 3.429887 417A 3.433442 418A 3.442061 419A 3.478502 420A 3.488863 421A 3.489480 422A 3.494521 423A 3.500977 424A 3.512228 425A 3.533533 426A 3.559105 427A 3.561460 428A 3.589546 429A 3.592104 430A 3.626820 431A 3.651713 432A 3.692448 433A 3.713711 434A 3.747095 435A 3.752560 436A 3.763229 437A 3.765821 438A 3.788983 439A 3.806391 440A 3.808038 441A 4.129291 442A 4.129847 443A 4.138079 444A 4.141568 445A 4.279664 446A 4.283245 447A 4.302877 448A 4.335723 449A 4.352125 450A 4.355436 451A 4.386402 452A 4.518367 453A 4.756737 454A 4.924238 455A 4.932237 456A 4.933941 457A 4.954421 458A 4.957050 459A 23.526676 460A 23.667497 461A 23.819220 462A 23.908750 463A 23.942662 464A 23.956600 465A 24.003462 466A 24.039528 467A 24.043007 468A 24.081970 469A 24.105699 470A 24.110081 471A 24.200780 472A 24.220413 473A 24.223465 474A 24.236939 475A 24.237731 476A 24.237873 477A 24.255644 478A 24.267122 479A 24.304896 480A 24.305229 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04155995652627 => Energetics <= Nuclear Repulsion Energy = 1489.8456954692851468 One-Electron Energy = -4120.4526071563141159 Two-Electron Energy = 1884.8218925900000613 DFT Exchange-Correlation Energy = -101.2565408594976475 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415599565264984 UHF NO Occupations: HONO-2 : 72 A 1.9981303 HONO-1 : 73 A 1.9975731 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024269 LUNO+1 : 76 A 0.0018697 LUNO+2 : 77 A 0.0008409 LUNO+3 : 78 A 0.0005884 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:52:30 2022 Module time: user time = 4141.79 seconds = 69.03 minutes system time = 144.35 seconds = 2.41 minutes total time = 220 seconds = 3.67 minutes Total time: user time = 35268.41 seconds = 587.81 minutes system time = 1204.68 seconds = 20.08 minutes total time = 1924 seconds = 32.07 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:52:30 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709941371557 6.148394230520 -0.000078807086 12.000000000000 C 0.707506438964 6.148681435491 0.000861231117 12.000000000000 C -0.707505614224 -6.148681747858 -0.000852697840 12.000000000000 C 0.709942186371 -6.148394076824 0.000087851374 12.000000000000 C -1.399005040763 4.956768769830 -0.000821207186 12.000000000000 C 1.397042933875 4.957328894991 0.001550880284 12.000000000000 C -1.397042578668 -4.957329399957 -0.001546947206 12.000000000000 C 1.399005466004 -4.956768417479 0.000824708218 12.000000000000 C -1.401270997927 2.473291907752 -0.001331661187 12.000000000000 C 1.400293929633 2.473851031601 0.001532413404 12.000000000000 C -1.400294339703 -2.473851207658 -0.001535928736 12.000000000000 C 1.401270740455 -2.473291608316 0.001327427516 12.000000000000 C -1.403056016169 -0.000279227569 -0.001553374261 12.000000000000 C 1.403055451310 0.000279322230 0.001547288886 12.000000000000 C -0.725032158257 3.701890923808 -0.000300104301 12.000000000000 C 0.723569964111 3.702185922412 0.000746925903 12.000000000000 C -0.723570060295 -3.702186052233 -0.000746951713 12.000000000000 C 0.725032124992 -3.701890766844 0.000299347499 12.000000000000 C -0.730575592407 1.235704068121 -0.000623817983 12.000000000000 C 0.730087864693 1.236001329665 0.000703312793 12.000000000000 C -0.730088487105 -1.236001364301 -0.000709135518 12.000000000000 C 0.730575022405 -1.235703945212 0.000617659333 12.000000000000 H -1.248085060537 7.091612996251 -0.000815464621 1.007825032230 H 1.245277586362 7.092110934551 0.001073806983 1.007825032230 H -1.245276487460 -7.092111474720 -0.001061760409 1.007825032230 H 1.248086135054 -7.091612691310 0.000827019654 1.007825032230 H -2.486156530493 4.953500015053 -0.002413823959 1.007825032230 H 2.484194303051 4.954493011487 0.002889867010 1.007825032230 H -2.484194031307 -4.954493896806 -0.002885739588 1.007825032230 H 2.486156939085 -4.953499324067 0.002416832794 1.007825032230 H -2.488920331582 2.472933220581 -0.002921800056 1.007825032230 H 2.487943384466 2.473924110047 0.003146753862 1.007825032230 H -2.487943795330 -2.473924573758 -0.003149831686 1.007825032230 H 2.488920132245 -2.472932701219 0.002918781203 1.007825032230 H -2.490444246571 -0.000495971672 -0.003174055889 1.007825032230 H 2.490443601661 0.000496081602 0.003168307150 1.007825032230 Nuclear repulsion = 1489.845695469285147 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740539 Total Blocks = 5430 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000495358404 -0.000145893489 0.000051795204 2 0.000496054115 -0.000142098480 -0.000028735660 3 -0.000495980065 0.000142028747 0.000028692929 4 0.000495389372 0.000145888750 -0.000051608118 5 0.000273760536 0.000527519881 0.000023890437 6 -0.000273637906 0.000526241226 0.000000832405 7 0.000273609440 -0.000526275845 -0.000000883233 8 -0.000273690603 -0.000527518212 -0.000023949931 9 0.000009217319 0.000512312376 -0.000002234764 10 -0.000009786581 0.000509703826 -0.000003257766 11 0.000009744784 -0.000509579796 0.000003235122 12 -0.000009208032 -0.000512369178 0.000002193531 13 -0.000182493163 0.000001873977 0.000002285775 14 0.000182531616 -0.000001878264 -0.000002188557 15 0.000177576734 -0.000313890344 0.000067028501 16 -0.000176590699 -0.000308322592 -0.000083362746 17 0.000176589312 0.000308385610 0.000083477452 18 -0.000177566572 0.000313932376 -0.000067080799 19 0.000620182001 -0.000102702798 0.000059639445 20 -0.000619891886 -0.000096876678 -0.000058960904 21 0.000619830692 0.000096831017 0.000058928887 22 -0.000620194127 0.000102708667 -0.000059729075 23 0.000131731675 0.000148358493 -0.000006421332 24 -0.000131483259 0.000147107102 -0.000015586040 25 0.000131464774 -0.000147138788 0.000015587931 26 -0.000131744841 -0.000148343069 0.000006372371 27 -0.000110124150 -0.000217580463 -0.000030419145 28 0.000109075272 -0.000217225262 0.000023136464 29 -0.000109132401 0.000217231351 -0.000023123162 30 0.000110101615 0.000217571742 0.000030414336 31 -0.000090439101 -0.000180048366 -0.000023305867 32 0.000090554382 -0.000179473404 0.000023776493 33 -0.000090528381 0.000179460969 -0.000023781636 34 0.000090453986 0.000180051128 0.000023350791 35 -0.000064785147 -0.000000440666 -0.000020442861 36 0.000064767472 0.000000448460 0.000020433281 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:53:23 2022 Module time: user time = 813.37 seconds = 13.56 minutes system time = 23.01 seconds = 0.38 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 36081.84 seconds = 601.36 minutes system time = 1227.70 seconds = 20.46 minutes total time = 1977 seconds = 32.95 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3415947574 11.6187812070 -0.0001489238 C 1.3369934016 11.6193239458 0.0016274909 C -1.3369918431 -11.6193245361 -0.0016113654 C 1.3415962971 -11.6187809166 0.0001660150 C -2.6437363752 9.3669354422 -0.0015518567 C 2.6400285305 9.3679939254 0.0029307390 C -2.6400278593 -9.3679948796 -0.0029233065 C 2.6437371788 -9.3669347764 0.0015584727 C -2.6480184136 4.6738443340 -0.0025164749 C 2.6461720221 4.6749009249 0.0028958416 C -2.6461727971 -4.6749012576 -0.0029024847 C 2.6480179271 -4.6738437681 0.0025084745 C -2.6513916092 -0.0005276636 -0.0029354519 C 2.6513905418 0.0005278425 0.0029239522 C -1.3701122113 6.9955599923 -0.0005671149 C 1.3673490648 6.9961174589 0.0014114854 C -1.3673492465 -6.9961177042 -0.0014115342 C 1.3701121484 -6.9955596957 0.0005656848 C -1.3805877836 2.3351422609 -0.0011788451 C 1.3796661118 2.3357040038 0.0013290686 C -1.3796672880 -2.3357040692 -0.0013400719 C 1.3805867064 -2.3351420286 0.0011672070 H -2.3585389457 13.4012063507 -0.0015410048 H 2.3532335884 13.4021473177 0.0020292011 H -2.3532315118 -13.4021483384 -0.0020064364 H 2.3585409762 -13.4012057744 0.0015628406 H -4.6981549477 9.3607583909 -0.0045614662 H 4.6944468752 9.3626348822 0.0054610572 H -4.6944463617 -9.3626365552 -0.0054532575 H 4.6981557198 -9.3607570851 0.0045671521 H -4.7033777748 4.6731665134 -0.0055214019 H 4.7015316123 4.6750390232 0.0059465030 H -4.7015323887 -4.6750398994 -0.0059523192 H 4.7033773981 -4.6731655320 0.0055156971 H -4.7062575567 -0.0009372506 -0.0059980963 H 4.7062563380 0.0009374584 0.0059872328 -0.0004953584 -0.0001458935 0.0000517952 0.0004960541 -0.0001420985 -0.0000287357 -0.0004959801 0.0001420287 0.0000286929 0.0004953894 0.0001458888 -0.0000516081 0.0002737605 0.0005275199 0.0000238904 -0.0002736379 0.0005262412 0.0000008324 0.0002736094 -0.0005262758 -0.0000008832 -0.0002736906 -0.0005275182 -0.0000239499 0.0000092173 0.0005123124 -0.0000022348 -0.0000097866 0.0005097038 -0.0000032578 0.0000097448 -0.0005095798 0.0000032351 -0.0000092080 -0.0005123692 0.0000021935 -0.0001824932 0.0000018740 0.0000022858 0.0001825316 -0.0000018783 -0.0000021886 0.0001775767 -0.0003138903 0.0000670285 -0.0001765907 -0.0003083226 -0.0000833627 0.0001765893 0.0003083856 0.0000834775 -0.0001775666 0.0003139324 -0.0000670808 0.0006201820 -0.0001027028 0.0000596394 -0.0006198919 -0.0000968767 -0.0000589609 0.0006198307 0.0000968310 0.0000589289 -0.0006201941 0.0001027087 -0.0000597291 0.0001317317 0.0001483585 -0.0000064213 -0.0001314833 0.0001471071 -0.0000155860 0.0001314648 -0.0001471388 0.0000155879 -0.0001317448 -0.0001483431 0.0000063724 -0.0001101241 -0.0002175805 -0.0000304191 0.0001090753 -0.0002172253 0.0000231365 -0.0001091324 0.0002172314 -0.0000231232 0.0001101016 0.0002175717 0.0000304143 -0.0000904391 -0.0001800484 -0.0000233059 0.0000905544 -0.0001794734 0.0000237765 -0.0000905284 0.0001794610 -0.0000237816 0.0000904540 0.0001800511 0.0000233508 -0.0000647851 -0.0000004407 -0.0000204429 0.0000647675 0.0000004485 0.0000204333 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.341595 -0.709941 R(1,Y) = 11.618781 6.148394 R(1,Z) = -0.000149 -0.000079 R(2,X) = 1.336993 0.707506 R(2,Y) = 11.619324 6.148681 R(2,Z) = 0.001627 0.000861 R(3,X) = -1.336992 -0.707506 R(3,Y) = -11.619325 -6.148682 R(3,Z) = -0.001611 -0.000853 R(4,X) = 1.341596 0.709942 R(4,Y) = -11.618781 -6.148394 R(4,Z) = 0.000166 0.000088 R(5,X) = -2.643736 -1.399005 R(5,Y) = 9.366935 4.956769 R(5,Z) = -0.001552 -0.000821 R(6,X) = 2.640029 1.397043 R(6,Y) = 9.367994 4.957329 R(6,Z) = 0.002931 0.001551 R(7,X) = -2.640028 -1.397043 R(7,Y) = -9.367995 -4.957329 R(7,Z) = -0.002923 -0.001547 R(8,X) = 2.643737 1.399005 R(8,Y) = -9.366935 -4.956768 R(8,Z) = 0.001558 0.000825 R(9,X) = -2.648018 -1.401271 R(9,Y) = 4.673844 2.473292 R(9,Z) = -0.002516 -0.001332 R(10,X) = 2.646172 1.400294 R(10,Y) = 4.674901 2.473851 R(10,Z) = 0.002896 0.001532 R(11,X) = -2.646173 -1.400294 R(11,Y) = -4.674901 -2.473851 R(11,Z) = -0.002902 -0.001536 R(12,X) = 2.648018 1.401271 R(12,Y) = -4.673844 -2.473292 R(12,Z) = 0.002508 0.001327 R(13,X) = -2.651392 -1.403056 R(13,Y) = -0.000528 -0.000279 R(13,Z) = -0.002935 -0.001553 R(14,X) = 2.651391 1.403055 R(14,Y) = 0.000528 0.000279 R(14,Z) = 0.002924 0.001547 R(15,X) = -1.370112 -0.725032 R(15,Y) = 6.995560 3.701891 R(15,Z) = -0.000567 -0.000300 R(16,X) = 1.367349 0.723570 R(16,Y) = 6.996117 3.702186 R(16,Z) = 0.001411 0.000747 R(17,X) = -1.367349 -0.723570 R(17,Y) = -6.996118 -3.702186 R(17,Z) = -0.001412 -0.000747 R(18,X) = 1.370112 0.725032 R(18,Y) = -6.995560 -3.701891 R(18,Z) = 0.000566 0.000299 R(19,X) = -1.380588 -0.730576 R(19,Y) = 2.335142 1.235704 R(19,Z) = -0.001179 -0.000624 R(20,X) = 1.379666 0.730088 R(20,Y) = 2.335704 1.236001 R(20,Z) = 0.001329 0.000703 R(21,X) = -1.379667 -0.730088 R(21,Y) = -2.335704 -1.236001 R(21,Z) = -0.001340 -0.000709 R(22,X) = 1.380587 0.730575 R(22,Y) = -2.335142 -1.235704 R(22,Z) = 0.001167 0.000618 R(23,X) = -2.358539 -1.248085 R(23,Y) = 13.401206 7.091613 R(23,Z) = -0.001541 -0.000815 R(24,X) = 2.353234 1.245278 R(24,Y) = 13.402147 7.092111 R(24,Z) = 0.002029 0.001074 R(25,X) = -2.353232 -1.245276 R(25,Y) = -13.402148 -7.092111 R(25,Z) = -0.002006 -0.001062 R(26,X) = 2.358541 1.248086 R(26,Y) = -13.401206 -7.091613 R(26,Z) = 0.001563 0.000827 R(27,X) = -4.698155 -2.486157 R(27,Y) = 9.360758 4.953500 R(27,Z) = -0.004561 -0.002414 R(28,X) = 4.694447 2.484194 R(28,Y) = 9.362635 4.954493 R(28,Z) = 0.005461 0.002890 R(29,X) = -4.694446 -2.484194 R(29,Y) = -9.362637 -4.954494 R(29,Z) = -0.005453 -0.002886 R(30,X) = 4.698156 2.486157 R(30,Y) = -9.360757 -4.953499 R(30,Z) = 0.004567 0.002417 R(31,X) = -4.703378 -2.488920 R(31,Y) = 4.673167 2.472933 R(31,Z) = -0.005521 -0.002922 R(32,X) = 4.701532 2.487943 R(32,Y) = 4.675039 2.473924 R(32,Z) = 0.005947 0.003147 R(33,X) = -4.701532 -2.487944 R(33,Y) = -4.675040 -2.473925 R(33,Z) = -0.005952 -0.003150 R(34,X) = 4.703377 2.488920 R(34,Y) = -4.673166 -2.472933 R(34,Z) = 0.005516 0.002919 R(35,X) = -4.706258 -2.490444 R(35,Y) = -0.000937 -0.000496 R(35,Z) = -0.005998 -0.003174 R(36,X) = 4.706256 2.490444 R(36,Y) = 0.000937 0.000496 R(36,Z) = 0.005987 0.003168 Current energy : -847.0415599565 Energy change for the previous step: Projected : -0.0000939664 Actual : -0.0000482829 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Rejecting RFO root 1 because normalization gives large value. Rejecting RFO root 2 because normalization gives large value. Rejecting RFO root 3 because normalization gives large value. Using RFO vector 4. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.24807 1.00000 4 1 0.72198 1.22466 4 2 0.54372 1.36590 4 3 0.50276 1.40952 4 4 0.50001 1.41265 4 5 0.50000 1.41267 4 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0002467125 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.709941 0.004081 0.000233 -0.709709 2 R(1,Y) = 6.148394 0.001202 -0.001289 6.147105 3 R(1,Z) = -0.000079 -0.000427 0.015528 0.015449 4 R(2,X) = 0.707506 -0.004087 -0.000380 0.707126 5 R(2,Y) = 6.148681 0.001171 -0.001278 6.147404 6 R(2,Z) = 0.000861 0.000237 -0.015266 -0.014405 7 R(3,X) = -0.707506 0.004086 0.000379 -0.707126 8 R(3,Y) = -6.148682 -0.001170 0.001278 -6.147404 9 R(3,Z) = -0.000853 -0.000236 0.015382 0.014529 10 R(4,X) = 0.709942 -0.004081 -0.000233 0.709709 11 R(4,Y) = -6.148394 -0.001202 0.001289 -6.147106 12 R(4,Z) = 0.000088 0.000425 -0.015414 -0.015326 13 R(5,X) = -1.399005 -0.002255 -0.000328 -1.399333 14 R(5,Y) = 4.956769 -0.004346 -0.001328 4.955440 15 R(5,Z) = -0.000821 -0.000197 0.034413 0.033591 16 R(6,X) = 1.397043 0.002254 0.000203 1.397246 17 R(6,Y) = 4.957329 -0.004336 -0.001301 4.956028 18 R(6,Z) = 0.001551 -0.000007 -0.034799 -0.033248 19 R(7,X) = -1.397043 -0.002254 -0.000203 -1.397246 20 R(7,Y) = -4.957329 0.004336 0.001302 -4.956028 21 R(7,Z) = -0.001547 0.000007 0.034838 0.033291 22 R(8,X) = 1.399005 0.002255 0.000328 1.399334 23 R(8,Y) = -4.956768 0.004346 0.001328 -4.955440 24 R(8,Z) = 0.000825 0.000197 -0.034372 -0.033547 25 R(9,X) = -1.401271 -0.000076 -0.000328 -1.401599 26 R(9,Y) = 2.473292 -0.004221 -0.000770 2.472522 27 R(9,Z) = -0.001332 0.000018 0.039717 0.038386 28 R(10,X) = 1.400294 0.000081 0.000263 1.400557 29 R(10,Y) = 2.473851 -0.004199 -0.000742 2.473109 30 R(10,Z) = 0.001532 0.000027 -0.039776 -0.038243 31 R(11,X) = -1.400294 -0.000080 -0.000262 -1.400557 32 R(11,Y) = -2.473851 0.004198 0.000742 -2.473109 33 R(11,Z) = -0.001536 -0.000027 0.039704 0.038168 34 R(12,X) = 1.401271 0.000076 0.000329 1.401600 35 R(12,Y) = -2.473292 0.004221 0.000770 -2.472522 36 R(12,Z) = 0.001327 -0.000018 -0.039787 -0.038460 37 R(13,X) = -1.403056 0.001504 -0.000189 -1.403245 38 R(13,Y) = -0.000279 -0.000015 -0.000015 -0.000294 39 R(13,Z) = -0.001553 -0.000019 0.042206 0.040653 40 R(14,X) = 1.403055 -0.001504 0.000190 1.403245 41 R(14,Y) = 0.000279 0.000015 0.000015 0.000294 42 R(14,Z) = 0.001547 0.000018 -0.042318 -0.040770 43 R(15,X) = -0.725032 -0.001463 -0.000184 -0.725216 44 R(15,Y) = 3.701891 0.002586 -0.000526 3.701365 45 R(15,Z) = -0.000300 -0.000552 0.018387 0.018086 46 R(16,X) = 0.723570 0.001455 0.000086 0.723656 47 R(16,Y) = 3.702186 0.002540 -0.000516 3.701670 48 R(16,Z) = 0.000747 0.000687 -0.018614 -0.017867 49 R(17,X) = -0.723570 -0.001455 -0.000085 -0.723655 50 R(17,Y) = -3.702186 -0.002541 0.000516 -3.701670 51 R(17,Z) = -0.000747 -0.000688 0.018593 0.017846 52 R(18,X) = 0.725032 0.001463 0.000184 0.725216 53 R(18,Y) = -3.701891 -0.002586 0.000526 -3.701365 54 R(18,Z) = 0.000299 0.000553 -0.018405 -0.018105 55 R(19,X) = -0.730576 -0.005110 -0.000441 -0.731016 56 R(19,Y) = 1.235704 0.000846 -0.000149 1.235555 57 R(19,Z) = -0.000624 -0.000491 0.021267 0.020643 58 R(20,X) = 0.730088 0.005107 0.000408 0.730496 59 R(20,Y) = 1.236001 0.000798 -0.000139 1.235862 60 R(20,Z) = 0.000703 0.000486 -0.021346 -0.020642 61 R(21,X) = -0.730088 -0.005107 -0.000407 -0.730495 62 R(21,Y) = -1.236001 -0.000798 0.000139 -1.235862 63 R(21,Z) = -0.000709 -0.000485 0.021246 0.020537 64 R(22,X) = 0.730575 0.005110 0.000442 0.731017 65 R(22,Y) = -1.235704 -0.000846 0.000149 -1.235555 66 R(22,Z) = 0.000618 0.000492 -0.021365 -0.020747 67 R(23,X) = -1.248085 -0.001085 -0.000881 -1.248966 68 R(23,Y) = 7.091613 -0.001222 -0.002021 7.089592 69 R(23,Z) = -0.000815 0.000053 0.029351 0.028535 70 R(24,X) = 1.245278 0.001083 0.000720 1.245998 71 R(24,Y) = 7.092111 -0.001212 -0.001995 7.090116 72 R(24,Z) = 0.001074 0.000128 -0.027174 -0.026100 73 R(25,X) = -1.245276 -0.001083 -0.000721 -1.245997 74 R(25,Y) = -7.092111 0.001212 0.001996 -7.090116 75 R(25,Z) = -0.001062 -0.000128 0.027346 0.026284 76 R(26,X) = 1.248086 0.001085 0.000880 1.248966 77 R(26,Y) = -7.091613 0.001222 0.002021 -7.089592 78 R(26,Z) = 0.000827 -0.000053 -0.029178 -0.028351 79 R(27,X) = -2.486157 0.000907 -0.000177 -2.486333 80 R(27,Y) = 4.953500 0.001793 0.000440 4.953940 81 R(27,Z) = -0.002414 0.000251 0.063765 0.061351 82 R(28,X) = 2.484194 -0.000899 0.000051 2.484245 83 R(28,Y) = 4.954493 0.001790 0.000482 4.954975 84 R(28,Z) = 0.002890 -0.000191 -0.063398 -0.060509 85 R(29,X) = -2.484194 0.000899 -0.000051 -2.484245 86 R(29,Y) = -4.954494 -0.001790 -0.000481 -4.954975 87 R(29,Z) = -0.002886 0.000191 0.063437 0.060551 88 R(30,X) = 2.486157 -0.000907 0.000177 2.486334 89 R(30,Y) = -4.953499 -0.001793 -0.000440 -4.953940 90 R(30,Z) = 0.002417 -0.000251 -0.063723 -0.061306 91 R(31,X) = -2.488920 0.000745 -0.000200 -2.489120 92 R(31,Y) = 2.472933 0.001483 0.000614 2.473547 93 R(31,Z) = -0.002922 0.000192 0.071471 0.068549 94 R(32,X) = 2.487943 -0.000746 0.000135 2.488079 95 R(32,Y) = 2.473924 0.001479 0.000653 2.474577 96 R(32,Z) = 0.003147 -0.000196 -0.071558 -0.068411 97 R(33,X) = -2.487944 0.000746 -0.000134 -2.488078 98 R(33,Y) = -2.473925 -0.001479 -0.000653 -2.474577 99 R(33,Z) = -0.003150 0.000196 0.071491 0.068341 100 R(34,X) = 2.488920 -0.000745 0.000200 2.489120 101 R(34,Y) = -2.472933 -0.001483 -0.000614 -2.473547 102 R(34,Z) = 0.002919 -0.000192 -0.071538 -0.068619 103 R(35,X) = -2.490444 0.000534 -0.000100 -2.490544 104 R(35,Y) = -0.000496 0.000004 -0.000019 -0.000515 105 R(35,Z) = -0.003174 0.000168 0.075201 0.072027 106 R(36,X) = 2.490444 -0.000534 0.000101 2.490545 107 R(36,Y) = 0.000496 -0.000004 0.000019 0.000515 108 R(36,Z) = 0.003168 -0.000168 -0.075304 -0.072136 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -847.04155996 -4.83e-05 6.20e-04 2.41e-04 o 1.42e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7097087560 6.1471054642 0.0154493622 C 0.7071264888 6.1474037033 -0.0144052510 C -0.7071262036 -6.1474036835 0.0145288032 C 0.7097089990 -6.1471055401 -0.0153260874 C -1.3993332738 4.9554403453 0.0335914865 C 1.3972463781 4.9560277253 -0.0332484269 C -1.3972459830 -4.9560276808 0.0332914941 C 1.3993336220 -4.9554404913 -0.0335472044 C -1.4015993113 2.4725219811 0.0383856367 C 1.4005571953 2.4731093164 -0.0382433817 C -1.4005567125 -2.4731093597 0.0381681977 C 1.4015998072 -2.4725219156 -0.0384596098 C -1.4032447275 -0.0002938029 0.0406531074 C 1.4032452130 0.0002938670 -0.0407703705 C -0.7252158310 3.7013645203 0.0180864634 C 0.7236557089 3.7016699018 -0.0178666686 C -0.7236552261 -3.7016699491 0.0178464748 C 0.7252163054 -3.7013645481 -0.0181053880 C -0.7310162561 1.2355546507 0.0206427740 C 0.7304956722 1.2358624765 -0.0206424607 C -0.7304951845 -1.2358624840 0.0205372906 C 0.7310167479 -1.2355545840 -0.0207473885 H -1.2489660917 7.0895917494 0.0285352447 H 1.2459975464 7.0901159471 -0.0261002107 H -1.2459973848 -7.0901158891 0.0262839034 H 1.2489662827 -7.0895919106 -0.0283505617 H -2.4863332549 4.9539395765 0.0613508909 H 2.4842454033 4.9549750396 -0.0605085248 H -2.4842450131 -4.9549748968 0.0605508536 H 2.4863336154 -4.9539397793 -0.0613058141 H -2.4891198315 2.4735471454 0.0685490507 H 2.4880785083 2.4745771122 -0.0684113180 H -2.4880780527 -2.4745771532 0.0683406852 H 2.4891203496 -2.4735471289 -0.0686193167 H -2.4905441274 -0.0005151035 0.0720266158 H 2.4905445851 0.0005151021 -0.0721359260 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.709708969631 6.147105492846 0.015456433498 C 0.707126280805 6.147403731907 -0.014398179843 C -0.707126417145 -6.147403703269 0.014535874534 C 0.709708790954 -6.147105559805 -0.015319016193 C -1.399333490081 4.955440369180 0.033598557914 C 1.397246172812 4.956027749273 -0.033241355765 C -1.397246199272 -4.956027695863 0.033298565483 C 1.399333416731 -4.955440506292 -0.033540133286 C -1.401599527636 2.472521995279 0.038392708109 C 1.400556989994 2.473109330514 -0.038236310641 C -1.400556928805 -2.473109364974 0.038175269080 C 1.401599601959 -2.472521920846 -0.038452538709 C -1.403244943805 -0.000293798420 0.040660178775 C 1.403245007762 0.000293871477 -0.040763299366 C -0.725216044682 3.701364539313 0.018093534745 C 0.723655500914 3.701669920760 -0.017859597428 C -0.723655439725 -3.701669959218 0.017853546108 C 0.725216097493 -3.701364558166 -0.018098316831 C -0.731016469743 1.235554660048 0.020649845357 C 0.730495464285 1.235862485759 -0.020635389526 C -0.730495398157 -1.235862484378 0.020544361898 C 0.731016539942 -1.235554584456 -0.020740317359 H -1.248966307430 7.089591781708 0.028542316116 H 1.245997340514 7.090115979381 -0.026093139539 H -1.245997600500 -7.090115912494 0.026290974774 H 1.248966076786 -7.089591934021 -0.028343490586 H -2.486333475455 4.953939600450 0.061357962438 H 2.484245202244 4.954975063485 -0.060501453764 H -2.484245233666 -4.954974911869 0.060557925143 H 2.486333414408 -4.953939794371 -0.061298743049 H -2.489120052088 2.473547159587 0.068556122269 H 2.488078307295 2.474577126322 -0.068404247057 H -2.488078273239 -2.474577158483 0.068347756711 H 2.489120148639 -2.473547134213 -0.068612245694 H -2.490544347967 -0.000515099054 0.072033687325 H 2.490544384112 0.000515106522 -0.072128854996 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:53:23 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709708969631 6.147105492846 0.015456433498 12.000000000000 C 0.707126280805 6.147403731907 -0.014398179843 12.000000000000 C -0.707126417145 -6.147403703269 0.014535874534 12.000000000000 C 0.709708790954 -6.147105559805 -0.015319016193 12.000000000000 C -1.399333490081 4.955440369180 0.033598557914 12.000000000000 C 1.397246172812 4.956027749273 -0.033241355765 12.000000000000 C -1.397246199272 -4.956027695863 0.033298565483 12.000000000000 C 1.399333416731 -4.955440506292 -0.033540133286 12.000000000000 C -1.401599527636 2.472521995279 0.038392708109 12.000000000000 C 1.400556989994 2.473109330514 -0.038236310641 12.000000000000 C -1.400556928805 -2.473109364974 0.038175269080 12.000000000000 C 1.401599601959 -2.472521920846 -0.038452538709 12.000000000000 C -1.403244943805 -0.000293798420 0.040660178775 12.000000000000 C 1.403245007762 0.000293871477 -0.040763299366 12.000000000000 C -0.725216044682 3.701364539313 0.018093534745 12.000000000000 C 0.723655500914 3.701669920760 -0.017859597428 12.000000000000 C -0.723655439725 -3.701669959218 0.017853546108 12.000000000000 C 0.725216097493 -3.701364558166 -0.018098316831 12.000000000000 C -0.731016469743 1.235554660048 0.020649845357 12.000000000000 C 0.730495464285 1.235862485759 -0.020635389526 12.000000000000 C -0.730495398157 -1.235862484378 0.020544361898 12.000000000000 C 0.731016539942 -1.235554584456 -0.020740317359 12.000000000000 H -1.248966307430 7.089591781708 0.028542316116 1.007825032230 H 1.245997340514 7.090115979381 -0.026093139539 1.007825032230 H -1.245997600500 -7.090115912494 0.026290974774 1.007825032230 H 1.248966076786 -7.089591934021 -0.028343490586 1.007825032230 H -2.486333475455 4.953939600450 0.061357962438 1.007825032230 H 2.484245202244 4.954975063485 -0.060501453764 1.007825032230 H -2.484245233666 -4.954974911869 0.060557925143 1.007825032230 H 2.486333414408 -4.953939794371 -0.061298743049 1.007825032230 H -2.489120052088 2.473547159587 0.068556122269 1.007825032230 H 2.488078307295 2.474577126322 -0.068404247057 1.007825032230 H -2.488078273239 -2.474577158483 0.068347756711 1.007825032230 H 2.489120148639 -2.473547134213 -0.068612245694 1.007825032230 H -2.490544347967 -0.000515099054 0.072033687325 1.007825032230 H 2.490544384112 0.000515106522 -0.072128854996 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04446 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1332.94015 B = 116.35452 C = 107.01326 [MHz] Nuclear repulsion = 1489.826715861256844 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740545 Total Blocks = 5466 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3512154895E-05. Reciprocal condition number of the overlap matrix is 6.3994170980E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03664477380698 -8.47037e+02 2.48119e-04 @DF-UKS iter 1: -847.04146911522821 -4.82434e-03 1.88073e-05 DIIS @DF-UKS iter 2: -847.04151650501899 -4.73898e-05 1.68911e-05 DIIS @DF-UKS iter 3: -847.04154268052207 -2.61755e-05 9.97352e-06 DIIS @DF-UKS iter 4: -847.04155600011836 -1.33196e-05 3.18201e-06 DIIS @DF-UKS iter 5: -847.04155718761831 -1.18750e-06 1.47537e-06 DIIS @DF-UKS iter 6: -847.04155744464379 -2.57025e-07 3.37168e-07 DIIS @DF-UKS iter 7: -847.04155745627213 -1.16283e-08 1.48355e-07 DIIS @DF-UKS iter 8: -847.04155745875778 -2.48565e-09 5.35202e-08 DIIS @DF-UKS iter 9: -847.04155745912158 -3.63798e-10 1.01214e-08 DIIS @DF-UKS iter 10: -847.04155745914204 -2.04636e-11 2.02518e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000794544 ; deviation = 7.945e-05 Nbeta = 73.0000588635 ; deviation = 5.886e-05 Ntotal = 147.0001383179 ; deviation = 1.383e-04 @Spin Contamination Metric: 1.399352838E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639935284E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056347 2A -10.056345 3A -10.055985 4A -10.055985 5A -10.055543 6A -10.055543 7A -10.055117 8A -10.055117 9A -10.054046 10A -10.054046 11A -10.054023 12A -10.054023 13A -10.053908 14A -10.053895 15A -10.053566 16A -10.053563 17A -10.038910 18A -10.038909 19A -10.038900 20A -10.038898 21A -10.032626 22A -10.032616 23A -0.756695 24A -0.747635 25A -0.724558 26A -0.693829 27A -0.661441 28A -0.654303 29A -0.651300 30A -0.628576 31A -0.613526 32A -0.598086 33A -0.557456 34A -0.547115 35A -0.498150 36A -0.494933 37A -0.478630 38A -0.469578 39A -0.463191 40A -0.451565 41A -0.398679 42A -0.396781 43A -0.395986 44A -0.366536 45A -0.358844 46A -0.345910 47A -0.328072 48A -0.326688 49A -0.323709 50A -0.313311 51A -0.303369 52A -0.296344 53A -0.288531 54A -0.281465 55A -0.281179 56A -0.277063 57A -0.275762 58A -0.269044 59A -0.254509 60A -0.241469 61A -0.239479 62A -0.228212 63A -0.210910 64A -0.209726 65A -0.204785 66A -0.195982 67A -0.185173 68A -0.169774 69A -0.160511 70A -0.140615 71A -0.117754 72A -0.101271 73A -0.052554 74A -0.006737 Alpha Virtual: 75A 0.071210 76A 0.102118 77A 0.117584 78A 0.138938 79A 0.146194 80A 0.146208 81A 0.146753 82A 0.157957 83A 0.161298 84A 0.165529 85A 0.178628 86A 0.183095 87A 0.185629 88A 0.198023 89A 0.198691 90A 0.206060 91A 0.213546 92A 0.220735 93A 0.242320 94A 0.261276 95A 0.264961 96A 0.290245 97A 0.306616 98A 0.311683 99A 0.323719 100A 0.351261 101A 0.351455 102A 0.368483 103A 0.370618 104A 0.379018 105A 0.385743 106A 0.391057 107A 0.401320 108A 0.407052 109A 0.410970 110A 0.413269 111A 0.420748 112A 0.426604 113A 0.443080 114A 0.452049 115A 0.464199 116A 0.483234 117A 0.489497 118A 0.492509 119A 0.496590 120A 0.497513 121A 0.500597 122A 0.504622 123A 0.512435 124A 0.514757 125A 0.516352 126A 0.519500 127A 0.523357 128A 0.528073 129A 0.538350 130A 0.538571 131A 0.538660 132A 0.540484 133A 0.543128 134A 0.543179 135A 0.555244 136A 0.566996 137A 0.568495 138A 0.571752 139A 0.578014 140A 0.580170 141A 0.582391 142A 0.587474 143A 0.595544 144A 0.600210 145A 0.601609 146A 0.603409 147A 0.605305 148A 0.608090 149A 0.610181 150A 0.610809 151A 0.627333 152A 0.636025 153A 0.637732 154A 0.641094 155A 0.653840 156A 0.655789 157A 0.676140 158A 0.696029 159A 0.699601 160A 0.705363 161A 0.710201 162A 0.721276 163A 0.722767 164A 0.725030 165A 0.731562 166A 0.738906 167A 0.740897 168A 0.742324 169A 0.743847 170A 0.743874 171A 0.763248 172A 0.766734 173A 0.776929 174A 0.781099 175A 0.797648 176A 0.799505 177A 0.800766 178A 0.823937 179A 0.831462 180A 0.838846 181A 0.840406 182A 0.842102 183A 0.846383 184A 0.880277 185A 0.883428 186A 0.885940 187A 0.895816 188A 0.902403 189A 0.911604 190A 0.916051 191A 0.917534 192A 0.928415 193A 0.928873 194A 0.952065 195A 0.953270 196A 0.965916 197A 0.969011 198A 0.970647 199A 1.001792 200A 1.017360 201A 1.021865 202A 1.034940 203A 1.046511 204A 1.053512 205A 1.073186 206A 1.078452 207A 1.085000 208A 1.089088 209A 1.089563 210A 1.089895 211A 1.115600 212A 1.127209 213A 1.136656 214A 1.151737 215A 1.152835 216A 1.156867 217A 1.163607 218A 1.176584 219A 1.180697 220A 1.185125 221A 1.187063 222A 1.199948 223A 1.200718 224A 1.200774 225A 1.209325 226A 1.224626 227A 1.226962 228A 1.246659 229A 1.250250 230A 1.252929 231A 1.257435 232A 1.269468 233A 1.281224 234A 1.302451 235A 1.307278 236A 1.319312 237A 1.335590 238A 1.357754 239A 1.358022 240A 1.398750 241A 1.398894 242A 1.429508 243A 1.447871 244A 1.458579 245A 1.466839 246A 1.492798 247A 1.522867 248A 1.528177 249A 1.528718 250A 1.533156 251A 1.553179 252A 1.559583 253A 1.561778 254A 1.573049 255A 1.581635 256A 1.587425 257A 1.600378 258A 1.609992 259A 1.624440 260A 1.628353 261A 1.635466 262A 1.635813 263A 1.646631 264A 1.656628 265A 1.658427 266A 1.658469 267A 1.666413 268A 1.667033 269A 1.669256 270A 1.691263 271A 1.700917 272A 1.708609 273A 1.722594 274A 1.727901 275A 1.740791 276A 1.749707 277A 1.772248 278A 1.793602 279A 1.809732 280A 1.816620 281A 1.824140 282A 1.830053 283A 1.835637 284A 1.842592 285A 1.842940 286A 1.848305 287A 1.854914 288A 1.858830 289A 1.902748 290A 1.910851 291A 1.916836 292A 1.918231 293A 1.924918 294A 1.935540 295A 1.946305 296A 1.946393 297A 1.958574 298A 1.960977 299A 1.970031 300A 1.995871 301A 1.996252 302A 2.005268 303A 2.005579 304A 2.010351 305A 2.013373 306A 2.024983 307A 2.035445 308A 2.039066 309A 2.039882 310A 2.047707 311A 2.048815 312A 2.061041 313A 2.062774 314A 2.069026 315A 2.076990 316A 2.098762 317A 2.119420 318A 2.122875 319A 2.131086 320A 2.141248 321A 2.154682 322A 2.178032 323A 2.202773 324A 2.208137 325A 2.220833 326A 2.221947 327A 2.242972 328A 2.264469 329A 2.281496 330A 2.281623 331A 2.295173 332A 2.324139 333A 2.324444 334A 2.341950 335A 2.354391 336A 2.361033 337A 2.364971 338A 2.387702 339A 2.389791 340A 2.398828 341A 2.404728 342A 2.412911 343A 2.414953 344A 2.446436 345A 2.484041 346A 2.507737 347A 2.518881 348A 2.523787 349A 2.549300 350A 2.552632 351A 2.582939 352A 2.586985 353A 2.593455 354A 2.634167 355A 2.650696 356A 2.656916 357A 2.660458 358A 2.672134 359A 2.688837 360A 2.704359 361A 2.708036 362A 2.715309 363A 2.716585 364A 2.719290 365A 2.734677 366A 2.739445 367A 2.740684 368A 2.748897 369A 2.756067 370A 2.763568 371A 2.783543 372A 2.784189 373A 2.788515 374A 2.790450 375A 2.810662 376A 2.813270 377A 2.813840 378A 2.820528 379A 2.821179 380A 2.822943 381A 2.825885 382A 2.831350 383A 2.852324 384A 2.867719 385A 2.875289 386A 2.884813 387A 2.888513 388A 2.897421 389A 2.904997 390A 2.914402 391A 2.918022 392A 2.937628 393A 2.944973 394A 2.985550 395A 2.990920 396A 2.995292 397A 2.998769 398A 3.034406 399A 3.049690 400A 3.051390 401A 3.056349 402A 3.066161 403A 3.076524 404A 3.122820 405A 3.125095 406A 3.157647 407A 3.186123 408A 3.200065 409A 3.204854 410A 3.288979 411A 3.289872 412A 3.291629 413A 3.302326 414A 3.326394 415A 3.365281 416A 3.429456 417A 3.433086 418A 3.441815 419A 3.477625 420A 3.487814 421A 3.488590 422A 3.493701 423A 3.500314 424A 3.511271 425A 3.532163 426A 3.557490 427A 3.560546 428A 3.588610 429A 3.591163 430A 3.626216 431A 3.650383 432A 3.691716 433A 3.712016 434A 3.744628 435A 3.751531 436A 3.760360 437A 3.764348 438A 3.786737 439A 3.803166 440A 3.804849 441A 4.128023 442A 4.128552 443A 4.136806 444A 4.140242 445A 4.279123 446A 4.282387 447A 4.299565 448A 4.334297 449A 4.349762 450A 4.351798 451A 4.384094 452A 4.516387 453A 4.754778 454A 4.922478 455A 4.930992 456A 4.932078 457A 4.952187 458A 4.954645 459A 23.526002 460A 23.666912 461A 23.818834 462A 23.905315 463A 23.942838 464A 23.954511 465A 24.002265 466A 24.038884 467A 24.043644 468A 24.082086 469A 24.105502 470A 24.111004 471A 24.197958 472A 24.219034 473A 24.222588 474A 24.234829 475A 24.235009 476A 24.235944 477A 24.253815 478A 24.265559 479A 24.303612 480A 24.303937 Beta Occupied: 1A -10.056528 2A -10.056527 3A -10.056165 4A -10.056165 5A -10.055147 6A -10.055147 7A -10.054717 8A -10.054717 9A -10.054643 10A -10.054628 11A -10.054299 12A -10.054296 13A -10.053316 14A -10.053316 15A -10.053306 16A -10.053306 17A -10.036784 18A -10.036783 19A -10.036773 20A -10.036771 21A -10.029830 22A -10.029819 23A -0.754850 24A -0.745949 25A -0.722791 26A -0.692025 27A -0.658005 28A -0.652231 29A -0.648818 30A -0.625803 31A -0.613046 32A -0.595291 33A -0.553786 34A -0.542795 35A -0.496392 36A -0.494660 37A -0.476877 38A -0.467693 39A -0.460826 40A -0.448707 41A -0.397917 42A -0.395891 43A -0.394440 44A -0.365227 45A -0.357921 46A -0.344667 47A -0.327214 48A -0.325559 49A -0.323297 50A -0.312388 51A -0.302500 52A -0.295433 53A -0.287313 54A -0.279498 55A -0.276548 56A -0.275764 57A -0.274758 58A -0.264557 59A -0.253867 60A -0.238494 61A -0.236455 62A -0.227663 63A -0.209502 64A -0.209250 65A -0.199247 66A -0.195547 67A -0.176101 68A -0.162960 69A -0.153925 70A -0.132648 71A -0.115788 72A -0.091799 73A -0.035910 Beta Virtual: 74A 0.037076 75A 0.084005 76A 0.100799 77A 0.127723 78A 0.146373 79A 0.146404 80A 0.146788 81A 0.155550 82A 0.158447 83A 0.165853 84A 0.170356 85A 0.179349 86A 0.183498 87A 0.186195 88A 0.198415 89A 0.199233 90A 0.210266 91A 0.213967 92A 0.221438 93A 0.242758 94A 0.262752 95A 0.269236 96A 0.291049 97A 0.310023 98A 0.311371 99A 0.325858 100A 0.351606 101A 0.353161 102A 0.368614 103A 0.371208 104A 0.379103 105A 0.386859 106A 0.391795 107A 0.401138 108A 0.406847 109A 0.411249 110A 0.413897 111A 0.423061 112A 0.429041 113A 0.444688 114A 0.454747 115A 0.465019 116A 0.483833 117A 0.493479 118A 0.494178 119A 0.499181 120A 0.500593 121A 0.505083 122A 0.506437 123A 0.514601 124A 0.518139 125A 0.518233 126A 0.523313 127A 0.524404 128A 0.537063 129A 0.540085 130A 0.542457 131A 0.542818 132A 0.543339 133A 0.543432 134A 0.545150 135A 0.556176 136A 0.569399 137A 0.571943 138A 0.575899 139A 0.579850 140A 0.581877 141A 0.582869 142A 0.588388 143A 0.596572 144A 0.602112 145A 0.604065 146A 0.604436 147A 0.609294 148A 0.611026 149A 0.612356 150A 0.612468 151A 0.627340 152A 0.638536 153A 0.639581 154A 0.642553 155A 0.658419 156A 0.659079 157A 0.678053 158A 0.696528 159A 0.701242 160A 0.706502 161A 0.710940 162A 0.722554 163A 0.725641 164A 0.727933 165A 0.735470 166A 0.739954 167A 0.741649 168A 0.743241 169A 0.744471 170A 0.744618 171A 0.763893 172A 0.768321 173A 0.777014 174A 0.782312 175A 0.798173 176A 0.801173 177A 0.803274 178A 0.824917 179A 0.832358 180A 0.839919 181A 0.841677 182A 0.842742 183A 0.847220 184A 0.881289 185A 0.885623 186A 0.886730 187A 0.898583 188A 0.902854 189A 0.913091 190A 0.916917 191A 0.918490 192A 0.929440 193A 0.930293 194A 0.953619 195A 0.954177 196A 0.967320 197A 0.969884 198A 0.972314 199A 1.003055 200A 1.018745 201A 1.023013 202A 1.036241 203A 1.046546 204A 1.056125 205A 1.076990 206A 1.080797 207A 1.087399 208A 1.089967 209A 1.090445 210A 1.090845 211A 1.117450 212A 1.128320 213A 1.138570 214A 1.153377 215A 1.155863 216A 1.158289 217A 1.164858 218A 1.178993 219A 1.184071 220A 1.189347 221A 1.190261 222A 1.200728 223A 1.201720 224A 1.204928 225A 1.211742 226A 1.228138 227A 1.229327 228A 1.248851 229A 1.251496 230A 1.255867 231A 1.257486 232A 1.273580 233A 1.283114 234A 1.302835 235A 1.308627 236A 1.319767 237A 1.337396 238A 1.359118 239A 1.359249 240A 1.400188 241A 1.400444 242A 1.431078 243A 1.449397 244A 1.460492 245A 1.468667 246A 1.493525 247A 1.524318 248A 1.528585 249A 1.529665 250A 1.534317 251A 1.554039 252A 1.562470 253A 1.566416 254A 1.573873 255A 1.582080 256A 1.588551 257A 1.603709 258A 1.611956 259A 1.627895 260A 1.632144 261A 1.635859 262A 1.637918 263A 1.648693 264A 1.659631 265A 1.659646 266A 1.660013 267A 1.667555 268A 1.670892 269A 1.672228 270A 1.693697 271A 1.702109 272A 1.710065 273A 1.723356 274A 1.729612 275A 1.741311 276A 1.750671 277A 1.774465 278A 1.793810 279A 1.810670 280A 1.817416 281A 1.826319 282A 1.831185 283A 1.836790 284A 1.843526 285A 1.843854 286A 1.851342 287A 1.855717 288A 1.860429 289A 1.904732 290A 1.911226 291A 1.919434 292A 1.921613 293A 1.925861 294A 1.935772 295A 1.951299 296A 1.951308 297A 1.960386 298A 1.962982 299A 1.971453 300A 1.997778 301A 1.999241 302A 2.006095 303A 2.009409 304A 2.011327 305A 2.020550 306A 2.025509 307A 2.035583 308A 2.040067 309A 2.041279 310A 2.049592 311A 2.051716 312A 2.063097 313A 2.063537 314A 2.070196 315A 2.080987 316A 2.101601 317A 2.119672 318A 2.125574 319A 2.131497 320A 2.141226 321A 2.158281 322A 2.178376 323A 2.203595 324A 2.208283 325A 2.222084 326A 2.224383 327A 2.245908 328A 2.268543 329A 2.281946 330A 2.286951 331A 2.297819 332A 2.324120 333A 2.325198 334A 2.343331 335A 2.355159 336A 2.360747 337A 2.368455 338A 2.389017 339A 2.391170 340A 2.401390 341A 2.404434 342A 2.414297 343A 2.415797 344A 2.447091 345A 2.486774 346A 2.507963 347A 2.521156 348A 2.523918 349A 2.551005 350A 2.553852 351A 2.586348 352A 2.590500 353A 2.596983 354A 2.635844 355A 2.653679 356A 2.657917 357A 2.663326 358A 2.672769 359A 2.692260 360A 2.704828 361A 2.708726 362A 2.715534 363A 2.717519 364A 2.719803 365A 2.735416 366A 2.741526 367A 2.743542 368A 2.749172 369A 2.756371 370A 2.763968 371A 2.783878 372A 2.785033 373A 2.789092 374A 2.790973 375A 2.811270 376A 2.818948 377A 2.819560 378A 2.821746 379A 2.823533 380A 2.825882 381A 2.826607 382A 2.840061 383A 2.853252 384A 2.868426 385A 2.879521 386A 2.886207 387A 2.889030 388A 2.898348 389A 2.906814 390A 2.914627 391A 2.918506 392A 2.941356 393A 2.950159 394A 2.990947 395A 2.992085 396A 2.996047 397A 3.001570 398A 3.034958 399A 3.053646 400A 3.056577 401A 3.057026 402A 3.067207 403A 3.077352 404A 3.125646 405A 3.129514 406A 3.160450 407A 3.188096 408A 3.201044 409A 3.206504 410A 3.289407 411A 3.290097 412A 3.291919 413A 3.303099 414A 3.326859 415A 3.366015 416A 3.430080 417A 3.433824 418A 3.442824 419A 3.477814 420A 3.488968 421A 3.489289 422A 3.494684 423A 3.500936 424A 3.511948 425A 3.533252 426A 3.558381 427A 3.561219 428A 3.589155 429A 3.591681 430A 3.627125 431A 3.651339 432A 3.692276 433A 3.713071 434A 3.746983 435A 3.752402 436A 3.762693 437A 3.764834 438A 3.788499 439A 3.805686 440A 3.807352 441A 4.129262 442A 4.129810 443A 4.137868 444A 4.141313 445A 4.279992 446A 4.283593 447A 4.302471 448A 4.335863 449A 4.351972 450A 4.354886 451A 4.386375 452A 4.518566 453A 4.757401 454A 4.923390 455A 4.932423 456A 4.933673 457A 4.953515 458A 4.956592 459A 23.526657 460A 23.667494 461A 23.819465 462A 23.905968 463A 23.943423 464A 23.955110 465A 24.002842 466A 24.039424 467A 24.044157 468A 24.082703 469A 24.105231 470A 24.110586 471A 24.200021 472A 24.220444 473A 24.224005 474A 24.235667 475A 24.236633 476A 24.236954 477A 24.255201 478A 24.267007 479A 24.304205 480A 24.304531 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04155745914204 => Energetics <= Nuclear Repulsion Energy = 1489.8267158612568437 One-Electron Energy = -4120.4183507247707894 Two-Electron Energy = 1884.8048354404888869 DFT Exchange-Correlation Energy = -101.2547580361172379 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415574591420409 UHF NO Occupations: HONO-2 : 72 A 1.9981238 HONO-1 : 73 A 1.9975637 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024363 LUNO+1 : 76 A 0.0018762 LUNO+2 : 77 A 0.0008426 LUNO+3 : 78 A 0.0005905 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0003 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0003 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: 0.0001 Total: 0.0001 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:57:33 2022 Module time: user time = 4601.86 seconds = 76.70 minutes system time = 162.44 seconds = 2.71 minutes total time = 250 seconds = 4.17 minutes Total time: user time = 40685.82 seconds = 678.10 minutes system time = 1390.25 seconds = 23.17 minutes total time = 2227 seconds = 37.12 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:57:33 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709708969631 6.147105492846 0.015456433498 12.000000000000 C 0.707126280805 6.147403731907 -0.014398179843 12.000000000000 C -0.707126417145 -6.147403703269 0.014535874534 12.000000000000 C 0.709708790954 -6.147105559805 -0.015319016193 12.000000000000 C -1.399333490081 4.955440369180 0.033598557914 12.000000000000 C 1.397246172812 4.956027749273 -0.033241355765 12.000000000000 C -1.397246199272 -4.956027695863 0.033298565483 12.000000000000 C 1.399333416731 -4.955440506292 -0.033540133286 12.000000000000 C -1.401599527636 2.472521995279 0.038392708109 12.000000000000 C 1.400556989994 2.473109330514 -0.038236310641 12.000000000000 C -1.400556928805 -2.473109364974 0.038175269080 12.000000000000 C 1.401599601959 -2.472521920846 -0.038452538709 12.000000000000 C -1.403244943805 -0.000293798420 0.040660178775 12.000000000000 C 1.403245007762 0.000293871477 -0.040763299366 12.000000000000 C -0.725216044682 3.701364539313 0.018093534745 12.000000000000 C 0.723655500914 3.701669920760 -0.017859597428 12.000000000000 C -0.723655439725 -3.701669959218 0.017853546108 12.000000000000 C 0.725216097493 -3.701364558166 -0.018098316831 12.000000000000 C -0.731016469743 1.235554660048 0.020649845357 12.000000000000 C 0.730495464285 1.235862485759 -0.020635389526 12.000000000000 C -0.730495398157 -1.235862484378 0.020544361898 12.000000000000 C 0.731016539942 -1.235554584456 -0.020740317359 12.000000000000 H -1.248966307430 7.089591781708 0.028542316116 1.007825032230 H 1.245997340514 7.090115979381 -0.026093139539 1.007825032230 H -1.245997600500 -7.090115912494 0.026290974774 1.007825032230 H 1.248966076786 -7.089591934021 -0.028343490586 1.007825032230 H -2.486333475455 4.953939600450 0.061357962438 1.007825032230 H 2.484245202244 4.954975063485 -0.060501453764 1.007825032230 H -2.484245233666 -4.954974911869 0.060557925143 1.007825032230 H 2.486333414408 -4.953939794371 -0.061298743049 1.007825032230 H -2.489120052088 2.473547159587 0.068556122269 1.007825032230 H 2.488078307295 2.474577126322 -0.068404247057 1.007825032230 H -2.488078273239 -2.474577158483 0.068347756711 1.007825032230 H 2.489120148639 -2.473547134213 -0.068612245694 1.007825032230 H -2.490544347967 -0.000515099054 0.072033687325 1.007825032230 H 2.490544384112 0.000515106522 -0.072128854996 1.007825032230 Nuclear repulsion = 1489.826715861256844 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740545 Total Blocks = 5466 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000180359965 -0.000022730213 -0.000471474897 2 0.000180233628 -0.000015069359 0.000444413057 3 -0.000180618350 0.000015738266 -0.000443788631 4 0.000179951144 0.000022074786 0.000471825968 5 0.000019934448 -0.000036589609 0.000039861620 6 -0.000008953988 -0.000041475103 -0.000097767924 7 0.000009277893 0.000040548512 0.000096820970 8 -0.000019617890 0.000037465286 -0.000040805545 9 -0.000111711475 -0.000031404702 0.000087342806 10 0.000110703179 -0.000033521012 -0.000080621130 11 -0.000110356187 0.000032924585 0.000080137873 12 0.000112065022 0.000032079382 -0.000087819179 13 -0.000157813223 0.000001323896 0.000060881518 14 0.000158220408 -0.000001281764 -0.000061028250 15 -0.000024401399 0.000138250243 -0.000314053397 16 0.000024277978 0.000139935975 0.000344498269 17 -0.000024302219 -0.000139651486 -0.000343948168 18 0.000024341977 -0.000138591383 0.000314849901 19 -0.000043918259 0.000079717413 -0.000074466368 20 0.000043765123 0.000082373066 0.000071640347 21 -0.000043621228 -0.000082290183 -0.000071719646 22 0.000044033769 -0.000079826906 0.000074485261 23 -0.000017870401 0.000044820679 0.000014278791 24 0.000013294376 0.000039117684 0.000020372764 25 -0.000013620178 -0.000039466917 -0.000020272137 26 0.000017549133 -0.000044465241 -0.000014127329 27 -0.000265070354 -0.000053305967 0.000105632115 28 0.000256494225 -0.000054911034 -0.000088747913 29 -0.000256506408 0.000054706167 0.000088804758 30 0.000265058879 0.000053517319 -0.000105542039 31 -0.000296923378 -0.000046952407 0.000054454532 32 0.000297720608 -0.000048909145 -0.000054534684 33 -0.000297856478 0.000048772906 0.000054660981 34 0.000296815513 0.000047081008 -0.000054398106 35 -0.000311440160 0.000001009999 0.000036612192 36 0.000311225366 -0.000001014747 -0.000036463639 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:58:26 2022 Module time: user time = 776.52 seconds = 12.94 minutes system time = 22.65 seconds = 0.38 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 41462.41 seconds = 691.04 minutes system time = 1412.90 seconds = 23.55 minutes total time = 2280 seconds = 38.00 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3411555814 11.6163458458 0.0292084262 C 1.3362750068 11.6169094359 -0.0272086166 C -1.3362752645 -11.6169093818 0.0274688219 C 1.3411552437 -11.6163459723 -0.0289487451 C -2.6443570544 9.3644251288 0.0634920727 C 2.6404125965 9.3655351163 -0.0628170584 C -2.6404126465 -9.3655350154 0.0629251691 C 2.6443569158 -9.3644253879 -0.0633816661 C -2.6486392448 4.6723894102 0.0725517035 C 2.6466691342 4.6734993130 -0.0722561552 C -2.6466690186 -4.6734993781 0.0721408033 C 2.6486393853 -4.6723892696 -0.0726647670 C -2.6517486307 -0.0005551985 0.0768366021 C 2.6517487516 0.0005553366 -0.0770314718 C -1.3704597062 6.9945652698 0.0341918253 C 1.3675107059 6.9951423571 -0.0337497479 C -1.3675105903 -6.9951424298 0.0337383125 C 1.3704598060 -6.9945653054 -0.0342008621 C -1.3814209210 2.3348599205 0.0390225523 C 1.3804363634 2.3354416268 -0.0389952347 C -1.3804362384 -2.3354416242 0.0388232174 C 1.3814210537 -2.3348597777 -0.0391935196 H -2.3602042610 13.3973868087 0.0539371604 H 2.3545937266 13.3983773988 -0.0493088875 H -2.3545942179 -13.3983772724 0.0496827419 H 2.3602038251 -13.3973870966 -0.0535614346 H -4.6984893252 9.3615890869 0.1159497446 H 4.6945430607 9.3635458285 -0.1143311778 H -4.6945431201 -9.3635455419 0.1144378932 H 4.6984892098 -9.3615894534 -0.1158378362 H -4.7037551918 4.6743266900 0.1295522953 H 4.7017865795 4.6762730451 -0.1292652928 H -4.7017865151 -4.6762731058 0.1291585415 H 4.7037553743 -4.6743266421 -0.1296583532 H -4.7064467210 -0.0009733961 0.1361239409 H 4.7064467893 0.0009734103 -0.1363037817 -0.0001803600 -0.0000227302 -0.0004714749 0.0001802336 -0.0000150694 0.0004444131 -0.0001806184 0.0000157383 -0.0004437886 0.0001799511 0.0000220748 0.0004718260 0.0000199344 -0.0000365896 0.0000398616 -0.0000089540 -0.0000414751 -0.0000977679 0.0000092779 0.0000405485 0.0000968210 -0.0000196179 0.0000374653 -0.0000408055 -0.0001117115 -0.0000314047 0.0000873428 0.0001107032 -0.0000335210 -0.0000806211 -0.0001103562 0.0000329246 0.0000801379 0.0001120650 0.0000320794 -0.0000878192 -0.0001578132 0.0000013239 0.0000608815 0.0001582204 -0.0000012818 -0.0000610283 -0.0000244014 0.0001382502 -0.0003140534 0.0000242780 0.0001399360 0.0003444983 -0.0000243022 -0.0001396515 -0.0003439482 0.0000243420 -0.0001385914 0.0003148499 -0.0000439183 0.0000797174 -0.0000744664 0.0000437651 0.0000823731 0.0000716403 -0.0000436212 -0.0000822902 -0.0000717196 0.0000440338 -0.0000798269 0.0000744853 -0.0000178704 0.0000448207 0.0000142788 0.0000132944 0.0000391177 0.0000203728 -0.0000136202 -0.0000394669 -0.0000202721 0.0000175491 -0.0000444652 -0.0000141273 -0.0002650704 -0.0000533060 0.0001056321 0.0002564942 -0.0000549110 -0.0000887479 -0.0002565064 0.0000547062 0.0000888048 0.0002650589 0.0000535173 -0.0001055420 -0.0002969234 -0.0000469524 0.0000544545 0.0002977206 -0.0000489091 -0.0000545347 -0.0002978565 0.0000487729 0.0000546610 0.0002968155 0.0000470810 -0.0000543981 -0.0003114402 0.0000010100 0.0000366122 0.0003112254 -0.0000010147 -0.0000364636 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.341156 -0.709709 R(1,Y) = 11.616346 6.147105 R(1,Z) = 0.029208 0.015456 R(2,X) = 1.336275 0.707126 R(2,Y) = 11.616909 6.147404 R(2,Z) = -0.027209 -0.014398 R(3,X) = -1.336275 -0.707126 R(3,Y) = -11.616909 -6.147404 R(3,Z) = 0.027469 0.014536 R(4,X) = 1.341155 0.709709 R(4,Y) = -11.616346 -6.147106 R(4,Z) = -0.028949 -0.015319 R(5,X) = -2.644357 -1.399333 R(5,Y) = 9.364425 4.955440 R(5,Z) = 0.063492 0.033599 R(6,X) = 2.640413 1.397246 R(6,Y) = 9.365535 4.956028 R(6,Z) = -0.062817 -0.033241 R(7,X) = -2.640413 -1.397246 R(7,Y) = -9.365535 -4.956028 R(7,Z) = 0.062925 0.033299 R(8,X) = 2.644357 1.399333 R(8,Y) = -9.364425 -4.955440 R(8,Z) = -0.063382 -0.033540 R(9,X) = -2.648639 -1.401600 R(9,Y) = 4.672389 2.472522 R(9,Z) = 0.072552 0.038393 R(10,X) = 2.646669 1.400557 R(10,Y) = 4.673499 2.473109 R(10,Z) = -0.072256 -0.038236 R(11,X) = -2.646669 -1.400557 R(11,Y) = -4.673499 -2.473109 R(11,Z) = 0.072141 0.038175 R(12,X) = 2.648639 1.401600 R(12,Y) = -4.672389 -2.472522 R(12,Z) = -0.072665 -0.038453 R(13,X) = -2.651749 -1.403245 R(13,Y) = -0.000555 -0.000294 R(13,Z) = 0.076837 0.040660 R(14,X) = 2.651749 1.403245 R(14,Y) = 0.000555 0.000294 R(14,Z) = -0.077031 -0.040763 R(15,X) = -1.370460 -0.725216 R(15,Y) = 6.994565 3.701365 R(15,Z) = 0.034192 0.018094 R(16,X) = 1.367511 0.723655 R(16,Y) = 6.995142 3.701670 R(16,Z) = -0.033750 -0.017860 R(17,X) = -1.367511 -0.723655 R(17,Y) = -6.995142 -3.701670 R(17,Z) = 0.033738 0.017854 R(18,X) = 1.370460 0.725216 R(18,Y) = -6.994565 -3.701365 R(18,Z) = -0.034201 -0.018098 R(19,X) = -1.381421 -0.731016 R(19,Y) = 2.334860 1.235555 R(19,Z) = 0.039023 0.020650 R(20,X) = 1.380436 0.730495 R(20,Y) = 2.335442 1.235862 R(20,Z) = -0.038995 -0.020635 R(21,X) = -1.380436 -0.730495 R(21,Y) = -2.335442 -1.235862 R(21,Z) = 0.038823 0.020544 R(22,X) = 1.381421 0.731017 R(22,Y) = -2.334860 -1.235555 R(22,Z) = -0.039194 -0.020740 R(23,X) = -2.360204 -1.248966 R(23,Y) = 13.397387 7.089592 R(23,Z) = 0.053937 0.028542 R(24,X) = 2.354594 1.245997 R(24,Y) = 13.398377 7.090116 R(24,Z) = -0.049309 -0.026093 R(25,X) = -2.354594 -1.245998 R(25,Y) = -13.398377 -7.090116 R(25,Z) = 0.049683 0.026291 R(26,X) = 2.360204 1.248966 R(26,Y) = -13.397387 -7.089592 R(26,Z) = -0.053561 -0.028343 R(27,X) = -4.698489 -2.486333 R(27,Y) = 9.361589 4.953940 R(27,Z) = 0.115950 0.061358 R(28,X) = 4.694543 2.484245 R(28,Y) = 9.363546 4.954975 R(28,Z) = -0.114331 -0.060501 R(29,X) = -4.694543 -2.484245 R(29,Y) = -9.363546 -4.954975 R(29,Z) = 0.114438 0.060558 R(30,X) = 4.698489 2.486333 R(30,Y) = -9.361589 -4.953940 R(30,Z) = -0.115838 -0.061299 R(31,X) = -4.703755 -2.489120 R(31,Y) = 4.674327 2.473547 R(31,Z) = 0.129552 0.068556 R(32,X) = 4.701787 2.488078 R(32,Y) = 4.676273 2.474577 R(32,Z) = -0.129265 -0.068404 R(33,X) = -4.701787 -2.488078 R(33,Y) = -4.676273 -2.474577 R(33,Z) = 0.129159 0.068348 R(34,X) = 4.703755 2.489120 R(34,Y) = -4.674327 -2.473547 R(34,Z) = -0.129658 -0.068612 R(35,X) = -4.706447 -2.490544 R(35,Y) = -0.000973 -0.000515 R(35,Z) = 0.136124 0.072034 R(36,X) = 4.706447 2.490544 R(36,Y) = 0.000973 0.000515 R(36,Z) = -0.136304 -0.072129 Current energy : -847.0415574591 Energy change for the previous step: Projected : 0.0002467125 Actual : 0.0000024974 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 2.61715 1.00000 1 1 1.44764 1.80968 1 2 0.87596 2.99764 1 3 0.61372 4.29317 1 4 0.51804 5.09888 1 5 0.50062 5.27949 1 6 0.50000 5.28615 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0008018657 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.709709 0.001486 0.001279 -0.708429 2 R(1,Y) = 6.147105 0.000187 -0.003951 6.143155 3 R(1,Z) = 0.015456 0.003884 -0.009902 0.005555 4 R(2,X) = 0.707126 -0.001485 -0.001164 0.705963 5 R(2,Y) = 6.147404 0.000124 -0.003986 6.143418 6 R(2,Z) = -0.014398 -0.003661 0.006381 -0.008017 7 R(3,X) = -0.707126 0.001488 0.001163 -0.705964 8 R(3,Y) = -6.147404 -0.000130 0.003988 -6.143415 9 R(3,Z) = 0.014536 0.003656 -0.006924 0.007612 10 R(4,X) = 0.709709 -0.001483 -0.001281 0.708428 11 R(4,Y) = -6.147106 -0.000182 0.003949 -6.143156 12 R(4,Z) = -0.015319 -0.003887 0.009351 -0.005968 13 R(5,X) = -1.399333 -0.000164 -0.000175 -1.399508 14 R(5,Y) = 4.955440 0.000301 -0.003609 4.951831 15 R(5,Z) = 0.033599 -0.000328 -0.031611 0.001988 16 R(6,X) = 1.397246 0.000074 0.000255 1.397501 17 R(6,Y) = 4.956028 0.000342 -0.003657 4.952371 18 R(6,Z) = -0.033241 0.000805 0.028836 -0.004405 19 R(7,X) = -1.397246 -0.000076 -0.000256 -1.397502 20 R(7,Y) = -4.956028 -0.000334 0.003661 -4.952367 21 R(7,Z) = 0.033299 -0.000798 -0.028987 0.004312 22 R(8,X) = 1.399333 0.000162 0.000174 1.399507 23 R(8,Y) = -4.955440 -0.000309 0.003605 -4.951835 24 R(8,Z) = -0.033540 0.000336 0.031462 -0.002079 25 R(9,X) = -1.401600 0.000920 0.000425 -1.401175 26 R(9,Y) = 2.472522 0.000259 -0.002201 2.470321 27 R(9,Z) = 0.038393 -0.000720 -0.043958 -0.005565 28 R(10,X) = 1.400557 -0.000912 -0.000400 1.400157 29 R(10,Y) = 2.473109 0.000276 -0.002234 2.470875 30 R(10,Z) = -0.038236 0.000664 0.045006 0.006770 31 R(11,X) = -1.400557 0.000909 0.000400 -1.400157 32 R(11,Y) = -2.473109 -0.000271 0.002236 -2.470874 33 R(11,Z) = 0.038175 -0.000660 -0.044671 -0.006496 34 R(12,X) = 1.401600 -0.000923 -0.000425 1.401175 35 R(12,Y) = -2.472522 -0.000264 0.002199 -2.470323 36 R(12,Z) = -0.038453 0.000724 0.044298 0.005846 37 R(13,X) = -1.403245 0.001300 0.001036 -1.402209 38 R(13,Y) = -0.000294 -0.000011 0.000012 -0.000282 39 R(13,Z) = 0.040660 -0.000502 -0.050619 -0.009958 40 R(14,X) = 1.403245 -0.001304 -0.001036 1.402209 41 R(14,Y) = 0.000294 0.000011 -0.000012 0.000282 42 R(14,Z) = -0.040763 0.000503 0.051108 0.010344 43 R(15,X) = -0.725216 0.000201 -0.000187 -0.725403 44 R(15,Y) = 3.701365 -0.001139 -0.001914 3.699450 45 R(15,Z) = 0.018094 0.002587 -0.019146 -0.001053 46 R(16,X) = 0.723655 -0.000200 0.000227 0.723882 47 R(16,Y) = 3.701670 -0.001153 -0.001953 3.699717 48 R(16,Z) = -0.017860 -0.002838 0.018575 0.000716 49 R(17,X) = -0.723655 0.000200 -0.000227 -0.723882 50 R(17,Y) = -3.701670 0.001151 0.001954 -3.699716 51 R(17,Z) = 0.017854 0.002834 -0.018484 -0.000630 52 R(18,X) = 0.725216 -0.000201 0.000187 0.725403 53 R(18,Y) = -3.701365 0.001142 0.001912 -3.699452 54 R(18,Z) = -0.018098 -0.002594 0.019244 0.001146 55 R(19,X) = -0.731016 0.000362 -0.000929 -0.731946 56 R(19,Y) = 1.235555 -0.000657 -0.000727 1.234828 57 R(19,Z) = 0.020650 0.000614 -0.026411 -0.005761 58 R(20,X) = 0.730495 -0.000361 0.000937 0.731432 59 R(20,Y) = 1.235862 -0.000679 -0.000762 1.235100 60 R(20,Z) = -0.020635 -0.000590 0.027490 0.006855 61 R(21,X) = -0.730495 0.000359 -0.000936 -0.731431 62 R(21,Y) = -1.235862 0.000678 0.000763 -1.235100 63 R(21,Z) = 0.020544 0.000591 -0.027031 -0.006487 64 R(22,X) = 0.731017 -0.000363 0.000930 0.731947 65 R(22,Y) = -1.235555 0.000658 0.000726 -1.234828 66 R(22,Z) = -0.020740 -0.000614 0.026873 0.006133 67 R(23,X) = -1.248966 0.000147 -0.003184 -1.252151 68 R(23,Y) = 7.089592 -0.000369 -0.007036 7.082555 69 R(23,Z) = 0.028542 -0.000118 -0.017708 0.010835 70 R(24,X) = 1.245997 -0.000110 0.003331 1.249328 71 R(24,Y) = 7.090116 -0.000322 -0.007064 7.083052 72 R(24,Z) = -0.026093 -0.000168 0.019282 -0.006812 73 R(25,X) = -1.245998 0.000112 -0.003332 -1.249329 74 R(25,Y) = -7.090116 0.000325 0.007068 -7.083048 75 R(25,Z) = 0.026291 0.000167 -0.020087 0.006204 76 R(26,X) = 1.248966 -0.000145 0.003183 1.252149 77 R(26,Y) = -7.089592 0.000366 0.007033 -7.082558 78 R(26,Z) = -0.028343 0.000116 0.016904 -0.011439 79 R(27,X) = -2.486333 0.002184 0.001205 -2.485128 80 R(27,Y) = 4.953940 0.000439 0.004338 4.958277 81 R(27,Z) = 0.061358 -0.000870 -0.053884 0.007474 82 R(28,X) = 2.484245 -0.002113 -0.001100 2.483145 83 R(28,Y) = 4.954975 0.000452 0.004266 4.959241 84 R(28,Z) = -0.060501 0.000731 0.053385 -0.007116 85 R(29,X) = -2.484245 0.002113 0.001100 -2.483145 86 R(29,Y) = -4.954975 -0.000451 -0.004259 -4.959234 87 R(29,Z) = 0.060558 -0.000732 -0.053526 0.007032 88 R(30,X) = 2.486333 -0.002184 -0.001206 2.485127 89 R(30,Y) = -4.953940 -0.000441 -0.004344 -4.958284 90 R(30,Z) = -0.061299 0.000870 0.053750 -0.007549 91 R(31,X) = -2.489120 0.002446 0.001742 -2.487378 92 R(31,Y) = 2.473547 0.000387 0.004123 2.477670 93 R(31,Z) = 0.068556 -0.000449 -0.072998 -0.004441 94 R(32,X) = 2.488078 -0.002453 -0.001724 2.486354 95 R(32,Y) = 2.474577 0.000403 0.004088 2.478665 96 R(32,Z) = -0.068404 0.000449 0.073622 0.005217 97 R(33,X) = -2.488078 0.002454 0.001725 -2.486354 98 R(33,Y) = -2.474577 -0.000402 -0.004084 -2.478661 99 R(33,Z) = 0.068348 -0.000450 -0.073324 -0.004976 100 R(34,X) = 2.489120 -0.002445 -0.001742 2.487378 101 R(34,Y) = -2.473547 -0.000388 -0.004127 -2.477674 102 R(34,Z) = -0.068612 0.000448 0.073293 0.004680 103 R(35,X) = -2.490544 0.002566 0.002191 -2.488353 104 R(35,Y) = -0.000515 -0.000008 0.000012 -0.000503 105 R(35,Z) = 0.072034 -0.000302 -0.082547 -0.010513 106 R(36,X) = 2.490544 -0.002564 -0.002190 2.488354 107 R(36,Y) = 0.000515 0.000008 -0.000013 0.000503 108 R(36,Z) = -0.072129 0.000300 0.082974 0.010845 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -847.04155746 2.50e-06 4.72e-04 1.56e-04 o 1.57e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7084294847 6.1431545768 0.0055546806 C 0.7059625848 6.1434180332 -0.0080175000 C -0.7059638554 -6.1434154477 0.0076119563 C 0.7084280798 -6.1431563661 -0.0059677229 C -1.3995083409 4.9518314988 0.0019879907 C 1.3975013776 4.9523706124 -0.0044050485 C -1.3975018420 -4.9523666568 0.0043117687 C 1.3995071084 -4.9518351233 -0.0020785564 C -1.4011748248 2.4703208914 -0.0055650780 C 1.4001573686 2.4708753021 0.0067695228 C -1.4001569138 -2.4708737063 -0.0064959735 C 1.4011745352 -2.4703232094 0.0058457595 C -1.4022090247 -0.0002821584 -0.0099584955 C 1.4022093106 0.0002819572 0.0103443159 C -0.7254032439 3.6994502241 -0.0010525024 C 0.7238823880 3.6997171618 0.0007157149 C -0.7238820080 -3.6997158041 -0.0006302318 C 0.7254032108 -3.6994522208 0.0011455747 C -0.7319457933 1.2348276628 -0.0057613878 C 0.7314324119 1.2351001124 0.0068548840 C -0.7314314281 -1.2350995447 -0.0064869298 C 0.7319465405 -1.2348284324 0.0061328683 H -1.2521505889 7.0825552864 0.0108347413 H 1.2493278733 7.0830517614 -0.0068115948 H -1.2493293992 -7.0830475324 0.0062037447 H 1.2521491016 -7.0825584549 -0.0114394582 H -2.4851282876 4.9582774630 0.0074736762 H 2.4831454617 4.9592410257 -0.0071162369 H -2.4831454337 -4.9592340475 0.0070319558 H 2.4851272861 -4.9582838497 -0.0075488551 H -2.4873784461 2.4776698591 -0.0044414124 H 2.4863540918 2.4786648227 0.0052174260 H -2.4863535311 -2.4786610458 -0.0049762802 H 2.4873783838 -2.4776741257 0.0046802815 H -2.4883531334 -0.0005031829 -0.0105128392 H 2.4883539509 0.0005025596 0.0108451045 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.708429398263 6.143154626492 0.005519790792 C 0.705962676811 6.143418082863 -0.008052389821 C -0.705963768944 -6.143415446271 0.007577066486 C 0.708428171818 -6.143156364723 -0.006002612772 C -1.399508257206 4.951831543794 0.001953100893 C 1.397501472271 4.952370657429 -0.004439938370 C -1.397501758226 -4.952366650771 0.004276878895 C 1.399507203140 -4.951835117186 -0.002113446192 C -1.401174741110 2.470320926610 -0.005599967815 C 1.400157463310 2.470875337353 0.006734633036 C -1.400156830118 -2.470873690491 -0.006530863301 C 1.401174629898 -2.470323193589 0.005810869730 C -1.402208940977 -0.000282132835 -0.009993385359 C 1.402209405377 0.000281982720 0.010309426135 C -0.725403157529 3.699450264217 -0.001087392223 C 0.723882480070 3.699717201914 0.000680825043 C -0.723881921614 -3.699715793123 -0.000665121592 C 0.725403302883 -3.699452209814 0.001110684895 C -0.731945706999 1.234827693152 -0.005796277646 C 0.731432503992 1.235100142757 0.006819994253 C -0.731431341789 -1.235099524061 -0.006521819688 C 0.731946632619 -1.234828411724 0.006097978494 H -1.252150504608 7.082555339769 0.010799851527 H 1.249327967451 7.083051814767 -0.006846484673 H -1.249329314889 -7.083047534754 0.006168854918 H 1.252149195703 -7.082558457220 -0.011474348046 H -2.485128208170 4.958277508061 0.007438786377 H 2.483145560647 4.959241070715 -0.007151126755 H -2.483145354204 -4.959234041449 0.006997065976 H 2.485127385047 -4.958283843701 -0.007583744905 H -2.487378366640 2.477669894386 -0.004476302221 H 2.486354190813 2.478664857985 0.005182536168 H -2.486353451678 -2.478661029997 -0.005011170016 H 2.487378482756 -2.477674109943 0.004645391741 H -2.488353053958 -0.000503157357 -0.010547729090 H 2.488354049880 0.000502585163 0.010810214750 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:58:26 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.708429398263 6.143154626492 0.005519790792 12.000000000000 C 0.705962676811 6.143418082863 -0.008052389821 12.000000000000 C -0.705963768944 -6.143415446271 0.007577066486 12.000000000000 C 0.708428171818 -6.143156364723 -0.006002612772 12.000000000000 C -1.399508257206 4.951831543794 0.001953100893 12.000000000000 C 1.397501472271 4.952370657429 -0.004439938370 12.000000000000 C -1.397501758226 -4.952366650771 0.004276878895 12.000000000000 C 1.399507203140 -4.951835117186 -0.002113446192 12.000000000000 C -1.401174741110 2.470320926610 -0.005599967815 12.000000000000 C 1.400157463310 2.470875337353 0.006734633036 12.000000000000 C -1.400156830118 -2.470873690491 -0.006530863301 12.000000000000 C 1.401174629898 -2.470323193589 0.005810869730 12.000000000000 C -1.402208940977 -0.000282132835 -0.009993385359 12.000000000000 C 1.402209405377 0.000281982720 0.010309426135 12.000000000000 C -0.725403157529 3.699450264217 -0.001087392223 12.000000000000 C 0.723882480070 3.699717201914 0.000680825043 12.000000000000 C -0.723881921614 -3.699715793123 -0.000665121592 12.000000000000 C 0.725403302883 -3.699452209814 0.001110684895 12.000000000000 C -0.731945706999 1.234827693152 -0.005796277646 12.000000000000 C 0.731432503992 1.235100142757 0.006819994253 12.000000000000 C -0.731431341789 -1.235099524061 -0.006521819688 12.000000000000 C 0.731946632619 -1.234828411724 0.006097978494 12.000000000000 H -1.252150504608 7.082555339769 0.010799851527 1.007825032230 H 1.249327967451 7.083051814767 -0.006846484673 1.007825032230 H -1.249329314889 -7.083047534754 0.006168854918 1.007825032230 H 1.252149195703 -7.082558457220 -0.011474348046 1.007825032230 H -2.485128208170 4.958277508061 0.007438786377 1.007825032230 H 2.483145560647 4.959241070715 -0.007151126755 1.007825032230 H -2.483145354204 -4.959234041449 0.006997065976 1.007825032230 H 2.485127385047 -4.958283843701 -0.007583744905 1.007825032230 H -2.487378366640 2.477669894386 -0.004476302221 1.007825032230 H 2.486354190813 2.478664857985 0.005182536168 1.007825032230 H -2.486353451678 -2.478661029997 -0.005011170016 1.007825032230 H 2.487378482756 -2.477674109943 0.004645391741 1.007825032230 H -2.488353053958 -0.000503157357 -0.010547729090 1.007825032230 H 2.488354049880 0.000502585163 0.010810214750 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04451 B = 0.00389 C = 0.00357 [cm^-1] Rotational constants: A = 1334.32836 B = 116.50237 C = 107.14759 [MHz] Nuclear repulsion = 1490.760540952621341 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740506 Total Blocks = 5474 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3134860206E-05. Reciprocal condition number of the overlap matrix is 6.3372154678E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04772714604951 -8.47048e+02 2.60393e-04 @DF-UKS iter 1: -847.04136173626966 6.36541e-03 1.70838e-05 DIIS @DF-UKS iter 2: -847.04142630065689 -6.45644e-05 1.04617e-05 DIIS @DF-UKS iter 3: -847.04143592546552 -9.62481e-06 5.61566e-06 DIIS @DF-UKS iter 4: -847.04143902613396 -3.10067e-06 2.33565e-06 DIIS @DF-UKS iter 5: -847.04143961267891 -5.86545e-07 9.24345e-07 DIIS @DF-UKS iter 6: -847.04143972238990 -1.09711e-07 1.71186e-07 DIIS @DF-UKS iter 7: -847.04143972530983 -2.91993e-09 1.07317e-07 DIIS @DF-UKS iter 8: -847.04143972681732 -1.50749e-09 3.54095e-08 DIIS @DF-UKS iter 9: -847.04143972699421 -1.76897e-10 1.20868e-08 DIIS @DF-UKS iter 10: -847.04143972701331 -1.90994e-11 3.36846e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000830700 ; deviation = 8.307e-05 Nbeta = 73.0000627360 ; deviation = 6.274e-05 Ntotal = 147.0001458060 ; deviation = 1.458e-04 @Spin Contamination Metric: 1.398027051E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639802705E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.055988 2A -10.055987 3A -10.055625 4A -10.055625 5A -10.055037 6A -10.055037 7A -10.054603 8A -10.054603 9A -10.053525 10A -10.053524 11A -10.053505 12A -10.053501 13A -10.053501 14A -10.053492 15A -10.053166 16A -10.053163 17A -10.038311 18A -10.038310 19A -10.038301 20A -10.038299 21A -10.031963 22A -10.031953 23A -0.756985 24A -0.747900 25A -0.724882 26A -0.694080 27A -0.661809 28A -0.654487 29A -0.651560 30A -0.628903 31A -0.613598 32A -0.598377 33A -0.557710 34A -0.547351 35A -0.498169 36A -0.495191 37A -0.478815 38A -0.469778 39A -0.463187 40A -0.451671 41A -0.398779 42A -0.397171 43A -0.396111 44A -0.367205 45A -0.358627 46A -0.345962 47A -0.328394 48A -0.326911 49A -0.323919 50A -0.312996 51A -0.303296 52A -0.296284 53A -0.288607 54A -0.281667 55A -0.281484 56A -0.277028 57A -0.275888 58A -0.269184 59A -0.254760 60A -0.241641 61A -0.239097 62A -0.228368 63A -0.211061 64A -0.209680 65A -0.204872 66A -0.195549 67A -0.185410 68A -0.169846 69A -0.160495 70A -0.140678 71A -0.117685 72A -0.101233 73A -0.052285 74A -0.006753 Alpha Virtual: 75A 0.071492 76A 0.102299 77A 0.117925 78A 0.139270 79A 0.146312 80A 0.146320 81A 0.147166 82A 0.158124 83A 0.162073 84A 0.165583 85A 0.178950 86A 0.183081 87A 0.185928 88A 0.198091 89A 0.199095 90A 0.206462 91A 0.213916 92A 0.221206 93A 0.242864 94A 0.261358 95A 0.265464 96A 0.290080 97A 0.307049 98A 0.311770 99A 0.324172 100A 0.352407 101A 0.352524 102A 0.369306 103A 0.371257 104A 0.380814 105A 0.385583 106A 0.391107 107A 0.401293 108A 0.407645 109A 0.411619 110A 0.414042 111A 0.420859 112A 0.427623 113A 0.444144 114A 0.452301 115A 0.464784 116A 0.484048 117A 0.489439 118A 0.492717 119A 0.496584 120A 0.498057 121A 0.501610 122A 0.505196 123A 0.512504 124A 0.514724 125A 0.516806 126A 0.520162 127A 0.523866 128A 0.528319 129A 0.538398 130A 0.538598 131A 0.539410 132A 0.541316 133A 0.543304 134A 0.543936 135A 0.555864 136A 0.567036 137A 0.569195 138A 0.571805 139A 0.579383 140A 0.580403 141A 0.582766 142A 0.588208 143A 0.596202 144A 0.600344 145A 0.601857 146A 0.603571 147A 0.605668 148A 0.608376 149A 0.610262 150A 0.611688 151A 0.628242 152A 0.636206 153A 0.638654 154A 0.642235 155A 0.654059 156A 0.655798 157A 0.676346 158A 0.696801 159A 0.699881 160A 0.705705 161A 0.710697 162A 0.721876 163A 0.723027 164A 0.725283 165A 0.731901 166A 0.739607 167A 0.741738 168A 0.742721 169A 0.743951 170A 0.744189 171A 0.763676 172A 0.768150 173A 0.777166 174A 0.781319 175A 0.797813 176A 0.799868 177A 0.800901 178A 0.824655 179A 0.832303 180A 0.839298 181A 0.840398 182A 0.842447 183A 0.846565 184A 0.881235 185A 0.883712 186A 0.886609 187A 0.895178 188A 0.903428 189A 0.912231 190A 0.917275 191A 0.917710 192A 0.928968 193A 0.929740 194A 0.953368 195A 0.954181 196A 0.967139 197A 0.969904 198A 0.971273 199A 1.002365 200A 1.018543 201A 1.022774 202A 1.035854 203A 1.046763 204A 1.052967 205A 1.071934 206A 1.076499 207A 1.087986 208A 1.090153 209A 1.090287 210A 1.090384 211A 1.115910 212A 1.127738 213A 1.136419 214A 1.152448 215A 1.153228 216A 1.157672 217A 1.163757 218A 1.176807 219A 1.181442 220A 1.185441 221A 1.187552 222A 1.200549 223A 1.201071 224A 1.201090 225A 1.209522 226A 1.225348 227A 1.228288 228A 1.246859 229A 1.251733 230A 1.253753 231A 1.258247 232A 1.270198 233A 1.281360 234A 1.303564 235A 1.307589 236A 1.320313 237A 1.336583 238A 1.358228 239A 1.359026 240A 1.399165 241A 1.399212 242A 1.430316 243A 1.448246 244A 1.457966 245A 1.466979 246A 1.493220 247A 1.522392 248A 1.528431 249A 1.528757 250A 1.533456 251A 1.554241 252A 1.559542 253A 1.561828 254A 1.574201 255A 1.582814 256A 1.588604 257A 1.600902 258A 1.610730 259A 1.624969 260A 1.628635 261A 1.636413 262A 1.636470 263A 1.647764 264A 1.657579 265A 1.659278 266A 1.659346 267A 1.667080 268A 1.668491 269A 1.670656 270A 1.692989 271A 1.701466 272A 1.709853 273A 1.722995 274A 1.729651 275A 1.744683 276A 1.752058 277A 1.772367 278A 1.794414 279A 1.809235 280A 1.820225 281A 1.825004 282A 1.830174 283A 1.836153 284A 1.843228 285A 1.843553 286A 1.848806 287A 1.854996 288A 1.859581 289A 1.904361 290A 1.911777 291A 1.918072 292A 1.919738 293A 1.927217 294A 1.938562 295A 1.947561 296A 1.947983 297A 1.958588 298A 1.960993 299A 1.971285 300A 1.997418 301A 1.998100 302A 2.005616 303A 2.006877 304A 2.011048 305A 2.014378 306A 2.026721 307A 2.036325 308A 2.040321 309A 2.040836 310A 2.049114 311A 2.050609 312A 2.062633 313A 2.063467 314A 2.069807 315A 2.075956 316A 2.100473 317A 2.120520 318A 2.124855 319A 2.132239 320A 2.140678 321A 2.155760 322A 2.179668 323A 2.204686 324A 2.209649 325A 2.222054 326A 2.224136 327A 2.244779 328A 2.266551 329A 2.284496 330A 2.285036 331A 2.295299 332A 2.325588 333A 2.326591 334A 2.342699 335A 2.355490 336A 2.362949 337A 2.364884 338A 2.389512 339A 2.389991 340A 2.402210 341A 2.405217 342A 2.413244 343A 2.418703 344A 2.447594 345A 2.486891 346A 2.507240 347A 2.520096 348A 2.524138 349A 2.553642 350A 2.557211 351A 2.584986 352A 2.589198 353A 2.595304 354A 2.637576 355A 2.651215 356A 2.659486 357A 2.660863 358A 2.674328 359A 2.689252 360A 2.705342 361A 2.709407 362A 2.715783 363A 2.718626 364A 2.721962 365A 2.737311 366A 2.740216 367A 2.742649 368A 2.751049 369A 2.755669 370A 2.764200 371A 2.782421 372A 2.786454 373A 2.789478 374A 2.791732 375A 2.811273 376A 2.814025 377A 2.814545 378A 2.821254 379A 2.822464 380A 2.823341 381A 2.825819 382A 2.832106 383A 2.856935 384A 2.871553 385A 2.875872 386A 2.886825 387A 2.890021 388A 2.897396 389A 2.906385 390A 2.913332 391A 2.919074 392A 2.938344 393A 2.945991 394A 2.986370 395A 2.991585 396A 2.999360 397A 2.999578 398A 3.035779 399A 3.050848 400A 3.052623 401A 3.059560 402A 3.070095 403A 3.080227 404A 3.123997 405A 3.128824 406A 3.158817 407A 3.186956 408A 3.200843 409A 3.205618 410A 3.291242 411A 3.291650 412A 3.294348 413A 3.306016 414A 3.328686 415A 3.368940 416A 3.432338 417A 3.436390 418A 3.446685 419A 3.478548 420A 3.491229 421A 3.491831 422A 3.496203 423A 3.502715 424A 3.513186 425A 3.533708 426A 3.560584 427A 3.562902 428A 3.589631 429A 3.592075 430A 3.629446 431A 3.653160 432A 3.695169 433A 3.714560 434A 3.747546 435A 3.755484 436A 3.762772 437A 3.767735 438A 3.788355 439A 3.805282 440A 3.806946 441A 4.130040 442A 4.130593 443A 4.137999 444A 4.141336 445A 4.281779 446A 4.285549 447A 4.301870 448A 4.337466 449A 4.351878 450A 4.353609 451A 4.386593 452A 4.518501 453A 4.756639 454A 4.923477 455A 4.933219 456A 4.933406 457A 4.952809 458A 4.955836 459A 23.527942 460A 23.668902 461A 23.821356 462A 23.904023 463A 23.946933 464A 23.956065 465A 24.005683 466A 24.043428 467A 24.048744 468A 24.088131 469A 24.109410 470A 24.115970 471A 24.201720 472A 24.224347 473A 24.229958 474A 24.235204 475A 24.236294 476A 24.239151 477A 24.258434 478A 24.271781 479A 24.306314 480A 24.306631 Beta Occupied: 1A -10.056172 2A -10.056171 3A -10.055809 4A -10.055808 5A -10.054641 6A -10.054640 7A -10.054240 8A -10.054226 9A -10.054202 10A -10.054202 11A -10.053899 12A -10.053896 13A -10.052789 14A -10.052789 15A -10.052779 16A -10.052779 17A -10.036184 18A -10.036183 19A -10.036173 20A -10.036171 21A -10.029175 22A -10.029163 23A -0.755135 24A -0.746211 25A -0.723109 26A -0.692268 27A -0.658364 28A -0.652409 29A -0.649069 30A -0.626137 31A -0.613113 32A -0.595581 33A -0.554041 34A -0.543030 35A -0.496405 36A -0.494921 37A -0.477068 38A -0.467898 39A -0.460832 40A -0.448816 41A -0.398014 42A -0.396278 43A -0.394556 44A -0.365899 45A -0.357699 46A -0.344720 47A -0.327539 48A -0.325784 49A -0.323509 50A -0.312073 51A -0.302411 52A -0.295350 53A -0.287387 54A -0.279805 55A -0.276742 56A -0.275734 57A -0.274885 58A -0.264693 59A -0.254121 60A -0.238127 61A -0.236612 62A -0.227817 63A -0.209666 64A -0.209203 65A -0.199317 66A -0.195102 67A -0.176334 68A -0.163010 69A -0.153904 70A -0.132731 71A -0.115694 72A -0.091758 73A -0.035638 Beta Virtual: 74A 0.037070 75A 0.084269 76A 0.100958 77A 0.128033 78A 0.146457 79A 0.146516 80A 0.147134 81A 0.155966 82A 0.158631 83A 0.165904 84A 0.171088 85A 0.179664 86A 0.183485 87A 0.186492 88A 0.198484 89A 0.199636 90A 0.210690 91A 0.214337 92A 0.221906 93A 0.243301 94A 0.262822 95A 0.269732 96A 0.290877 97A 0.310450 98A 0.311448 99A 0.326298 100A 0.352857 101A 0.354128 102A 0.369424 103A 0.371847 104A 0.380903 105A 0.386708 106A 0.391860 107A 0.401119 108A 0.407439 109A 0.411896 110A 0.414702 111A 0.423168 112A 0.429978 113A 0.445771 114A 0.454948 115A 0.465663 116A 0.484639 117A 0.493429 118A 0.494349 119A 0.499185 120A 0.501103 121A 0.506150 122A 0.507033 123A 0.514681 124A 0.518184 125A 0.518593 126A 0.523991 127A 0.524888 128A 0.537311 129A 0.540922 130A 0.542207 131A 0.543343 132A 0.543693 133A 0.543822 134A 0.545913 135A 0.556792 136A 0.570120 137A 0.571992 138A 0.575945 139A 0.581218 140A 0.582118 141A 0.583219 142A 0.589128 143A 0.597243 144A 0.602369 145A 0.604199 146A 0.604671 147A 0.609585 148A 0.611457 149A 0.612558 150A 0.613120 151A 0.628234 152A 0.639441 153A 0.639772 154A 0.643707 155A 0.658425 156A 0.659304 157A 0.678257 158A 0.697295 159A 0.701517 160A 0.706839 161A 0.711443 162A 0.723161 163A 0.725963 164A 0.728177 165A 0.735729 166A 0.740663 167A 0.742484 168A 0.743644 169A 0.744694 170A 0.744814 171A 0.764316 172A 0.769749 173A 0.777255 174A 0.782539 175A 0.798339 176A 0.801531 177A 0.803398 178A 0.825638 179A 0.833196 180A 0.840374 181A 0.841673 182A 0.843089 183A 0.847408 184A 0.882250 185A 0.885915 186A 0.887387 187A 0.897927 188A 0.903896 189A 0.913718 190A 0.918128 191A 0.918687 192A 0.929998 193A 0.931111 194A 0.954917 195A 0.955086 196A 0.968535 197A 0.970780 198A 0.972952 199A 1.003632 200A 1.019903 201A 1.023925 202A 1.037178 203A 1.046815 204A 1.055568 205A 1.075550 206A 1.078975 207A 1.090356 208A 1.091043 209A 1.091265 210A 1.091316 211A 1.117738 212A 1.128860 213A 1.138334 214A 1.154112 215A 1.156235 216A 1.159108 217A 1.165020 218A 1.179212 219A 1.184804 220A 1.189672 221A 1.190765 222A 1.201512 223A 1.201844 224A 1.205238 225A 1.211937 226A 1.228873 227A 1.230713 228A 1.249043 229A 1.253004 230A 1.256375 231A 1.258591 232A 1.274270 233A 1.283247 234A 1.303979 235A 1.308909 236A 1.320809 237A 1.338391 238A 1.359731 239A 1.360125 240A 1.400605 241A 1.400764 242A 1.431892 243A 1.449776 244A 1.459891 245A 1.468813 246A 1.493941 247A 1.523975 248A 1.528830 249A 1.529545 250A 1.534636 251A 1.555105 252A 1.562444 253A 1.566473 254A 1.575033 255A 1.583253 256A 1.589752 257A 1.604239 258A 1.612704 259A 1.628419 260A 1.632405 261A 1.636861 262A 1.638514 263A 1.649832 264A 1.660485 265A 1.660529 266A 1.660955 267A 1.668202 268A 1.671766 269A 1.674216 270A 1.695437 271A 1.702675 272A 1.711315 273A 1.723734 274A 1.731370 275A 1.745203 276A 1.753012 277A 1.774519 278A 1.794628 279A 1.810166 280A 1.821021 281A 1.827187 282A 1.831298 283A 1.837444 284A 1.844164 285A 1.844469 286A 1.851802 287A 1.855810 288A 1.861175 289A 1.906360 290A 1.912163 291A 1.920695 292A 1.923072 293A 1.928178 294A 1.938835 295A 1.952486 296A 1.952944 297A 1.960404 298A 1.963036 299A 1.972749 300A 1.999667 301A 2.000796 302A 2.007408 303A 2.009674 304A 2.012038 305A 2.021579 306A 2.027257 307A 2.036422 308A 2.041722 309A 2.041816 310A 2.050526 311A 2.053970 312A 2.064259 313A 2.064684 314A 2.070954 315A 2.079933 316A 2.103331 317A 2.120826 318A 2.127499 319A 2.132665 320A 2.140676 321A 2.159344 322A 2.180013 323A 2.205363 324A 2.209939 325A 2.224160 326A 2.225709 327A 2.247710 328A 2.270629 329A 2.285367 330A 2.289951 331A 2.297938 332A 2.325580 333A 2.327334 334A 2.344073 335A 2.356248 336A 2.362624 337A 2.368359 338A 2.390832 339A 2.391335 340A 2.404762 341A 2.404962 342A 2.414649 343A 2.419540 344A 2.448263 345A 2.489611 346A 2.507464 347A 2.522366 348A 2.524273 349A 2.555363 350A 2.558431 351A 2.588405 352A 2.592740 353A 2.598830 354A 2.639230 355A 2.654183 356A 2.660474 357A 2.663715 358A 2.674976 359A 2.692658 360A 2.705771 361A 2.710075 362A 2.716006 363A 2.719519 364A 2.722463 365A 2.738091 366A 2.743508 367A 2.744346 368A 2.751349 369A 2.755980 370A 2.764594 371A 2.782691 372A 2.787377 373A 2.790081 374A 2.792274 375A 2.811907 376A 2.819439 377A 2.820246 378A 2.823260 379A 2.823934 380A 2.826088 381A 2.827004 382A 2.840856 383A 2.857968 384A 2.872362 385A 2.880120 386A 2.888150 387A 2.890502 388A 2.898346 389A 2.908174 390A 2.913550 391A 2.919553 392A 2.942048 393A 2.951180 394A 2.991618 395A 2.992906 396A 3.000116 397A 3.002398 398A 3.036405 399A 3.054783 400A 3.057743 401A 3.060238 402A 3.071138 403A 3.081057 404A 3.129374 405A 3.130709 406A 3.161624 407A 3.188880 408A 3.201868 409A 3.207266 410A 3.291287 411A 3.292069 412A 3.294805 413A 3.306790 414A 3.329148 415A 3.369664 416A 3.432948 417A 3.437125 418A 3.447693 419A 3.478737 420A 3.491941 421A 3.493009 422A 3.497128 423A 3.503329 424A 3.513896 425A 3.534770 426A 3.561497 427A 3.563602 428A 3.590188 429A 3.592605 430A 3.630368 431A 3.654137 432A 3.695725 433A 3.715645 434A 3.749907 435A 3.756339 436A 3.765086 437A 3.768218 438A 3.790127 439A 3.807812 440A 3.809479 441A 4.131278 442A 4.131850 443A 4.139062 444A 4.142407 445A 4.282641 446A 4.286755 447A 4.304781 448A 4.339031 449A 4.354091 450A 4.356707 451A 4.388877 452A 4.520686 453A 4.759269 454A 4.924313 455A 4.934653 456A 4.935088 457A 4.954134 458A 4.957772 459A 23.528598 460A 23.669481 461A 23.821989 462A 23.904665 463A 23.947522 464A 23.956653 465A 24.006243 466A 24.043935 467A 24.049239 468A 24.088745 469A 24.109184 470A 24.115570 471A 24.203786 472A 24.225737 473A 24.231330 474A 24.235868 475A 24.237035 476A 24.241286 477A 24.259825 478A 24.273248 479A 24.306906 480A 24.307224 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04143972701331 => Energetics <= Nuclear Repulsion Energy = 1490.7605409526213407 One-Electron Energy = -4122.2845147667230776 Two-Electron Energy = 1885.7533442408623614 DFT Exchange-Correlation Energy = -101.2708101537738372 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0414397270131985 UHF NO Occupations: HONO-2 : 72 A 1.9981201 HONO-1 : 73 A 1.9975694 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024306 LUNO+1 : 76 A 0.0018799 LUNO+2 : 77 A 0.0008383 LUNO+3 : 78 A 0.0005904 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0010 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0009 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0001 Total: 0.0001 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -0.0002 Total: 0.0002 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:02:39 2022 Module time: user time = 4672.69 seconds = 77.88 minutes system time = 164.87 seconds = 2.75 minutes total time = 253 seconds = 4.22 minutes Total time: user time = 46137.06 seconds = 768.95 minutes system time = 1577.88 seconds = 26.30 minutes total time = 2533 seconds = 42.22 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:02:39 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.708429398263 6.143154626492 0.005519790792 12.000000000000 C 0.705962676811 6.143418082863 -0.008052389821 12.000000000000 C -0.705963768944 -6.143415446271 0.007577066486 12.000000000000 C 0.708428171818 -6.143156364723 -0.006002612772 12.000000000000 C -1.399508257206 4.951831543794 0.001953100893 12.000000000000 C 1.397501472271 4.952370657429 -0.004439938370 12.000000000000 C -1.397501758226 -4.952366650771 0.004276878895 12.000000000000 C 1.399507203140 -4.951835117186 -0.002113446192 12.000000000000 C -1.401174741110 2.470320926610 -0.005599967815 12.000000000000 C 1.400157463310 2.470875337353 0.006734633036 12.000000000000 C -1.400156830118 -2.470873690491 -0.006530863301 12.000000000000 C 1.401174629898 -2.470323193589 0.005810869730 12.000000000000 C -1.402208940977 -0.000282132835 -0.009993385359 12.000000000000 C 1.402209405377 0.000281982720 0.010309426135 12.000000000000 C -0.725403157529 3.699450264217 -0.001087392223 12.000000000000 C 0.723882480070 3.699717201914 0.000680825043 12.000000000000 C -0.723881921614 -3.699715793123 -0.000665121592 12.000000000000 C 0.725403302883 -3.699452209814 0.001110684895 12.000000000000 C -0.731945706999 1.234827693152 -0.005796277646 12.000000000000 C 0.731432503992 1.235100142757 0.006819994253 12.000000000000 C -0.731431341789 -1.235099524061 -0.006521819688 12.000000000000 C 0.731946632619 -1.234828411724 0.006097978494 12.000000000000 H -1.252150504608 7.082555339769 0.010799851527 1.007825032230 H 1.249327967451 7.083051814767 -0.006846484673 1.007825032230 H -1.249329314889 -7.083047534754 0.006168854918 1.007825032230 H 1.252149195703 -7.082558457220 -0.011474348046 1.007825032230 H -2.485128208170 4.958277508061 0.007438786377 1.007825032230 H 2.483145560647 4.959241070715 -0.007151126755 1.007825032230 H -2.483145354204 -4.959234041449 0.006997065976 1.007825032230 H 2.485127385047 -4.958283843701 -0.007583744905 1.007825032230 H -2.487378366640 2.477669894386 -0.004476302221 1.007825032230 H 2.486354190813 2.478664857985 0.005182536168 1.007825032230 H -2.486353451678 -2.478661029997 -0.005011170016 1.007825032230 H 2.487378482756 -2.477674109943 0.004645391741 1.007825032230 H -2.488353053958 -0.000503157357 -0.010547729090 1.007825032230 H 2.488354049880 0.000502585163 0.010810214750 1.007825032230 Nuclear repulsion = 1490.760540952621113 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740506 Total Blocks = 5474 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001456147041 0.000051760796 0.001027700954 2 -0.001455025769 0.000029112782 -0.001304725228 3 0.001455335377 -0.000028375986 0.001301297003 4 -0.001455903859 -0.000051402584 -0.001033874906 5 -0.001013399307 -0.001243177656 -0.000608519924 6 0.001005485745 -0.001227169705 0.000369902100 7 -0.001005635440 0.001228687750 -0.000361020014 8 0.001012637915 0.001242053975 0.000617526512 9 -0.000088928905 -0.001490825661 -0.000226049614 10 0.000094401001 -0.001485607659 0.000294617527 11 -0.000094647741 0.001485405862 -0.000291066323 12 0.000088431207 0.001490520089 0.000229781573 13 0.000630179459 -0.000008423854 -0.000122860729 14 -0.000630937755 0.000008545909 0.000121749394 15 -0.000414672830 0.000723352346 0.000168674613 16 0.000406024793 0.000703741182 0.000002216578 17 -0.000406305624 -0.000704328056 -0.000009063072 18 0.000414372912 -0.000723384990 -0.000173600160 19 -0.001873354204 0.000176865200 -0.000787606969 20 0.001873467654 0.000156817128 0.000784462336 21 -0.001873309624 -0.000156787479 -0.000783864499 22 0.001873376460 -0.000176698006 0.000788846983 23 -0.000281048297 -0.000563816497 0.000048017930 24 0.000280942036 -0.000556981958 0.000198430340 25 -0.000280295634 0.000557564776 -0.000198408787 26 0.000282007458 0.000562604532 -0.000047410855 27 0.000840305870 0.000709903057 0.000052709063 28 -0.000828995486 0.000708888378 0.000020494368 29 0.000829205515 -0.000708492055 -0.000021343987 30 -0.000840286032 -0.000710337605 -0.000053344730 31 0.000883938550 0.000596836787 0.000211512799 32 -0.000886159676 0.000595276111 -0.000221494746 33 0.000886182472 -0.000595043592 0.000220477884 34 -0.000883824935 -0.000597035306 -0.000213080062 35 0.000838014892 0.000001096960 0.000264284866 36 -0.000837719576 -0.000001145086 -0.000265350766 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:03:32 2022 Module time: user time = 807.97 seconds = 13.47 minutes system time = 22.08 seconds = 0.37 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 46945.10 seconds = 782.42 minutes system time = 1599.96 seconds = 26.67 minutes total time = 2586 seconds = 43.10 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3387375419 11.6088797904 0.0104308929 C 1.3340761140 11.6093776508 -0.0152168114 C -1.3340781778 -11.6093726684 0.0143185805 C 1.3387352243 -11.6088830752 -0.0113432942 C -2.6446873164 9.3576054372 0.0036908258 C 2.6408950425 9.3586242143 -0.0083902675 C -2.6408955829 -9.3586166428 0.0080821298 C 2.6446853245 -9.3576121899 -0.0039938345 C -2.6478365146 4.6682299933 -0.0105824055 C 2.6459141382 4.6692776777 0.0127266120 C -2.6459129416 -4.6692745656 -0.0123415430 C 2.6478363044 -4.6682342772 0.0109809523 C -2.6497908691 -0.0005331538 -0.0188847614 C 2.6497917467 0.0005328701 0.0194819919 C -1.3708132983 6.9909478141 -0.0020548735 C 1.3679396344 6.9914522533 0.0012865729 C -1.3679385790 -6.9914495910 -0.0012568976 C 1.3708135730 -6.9909514908 0.0020988903 C -1.3831769249 2.3334861522 -0.0109533773 C 1.3822071118 2.3340010073 0.0128879213 C -1.3822049156 -2.3339998382 -0.0123244531 C 1.3831786741 -2.3334875101 0.0115235093 H -2.3662215216 13.3840898606 0.0204087616 H 2.3608876994 13.3850280623 -0.0129379810 H -2.3608902456 -13.3850199743 0.0116574463 H 2.3662190481 -13.3840957517 -0.0216833753 H -4.6962117001 9.3697865443 0.0140572690 H 4.6924650393 9.3716074138 -0.0135136711 H -4.6924646491 -9.3715941304 0.0132225384 H 4.6962101446 -9.3697985169 -0.0143312009 H -4.7004638833 4.6821175297 -0.0084589853 H 4.6985284715 4.6839977384 0.0097935740 H -4.6985270748 -4.6839905045 -0.0094697389 H 4.7004641028 -4.6821254959 0.0087785181 H -4.7023057754 -0.0009508296 -0.0199323192 H 4.7023076574 0.0009497483 0.0204283452 0.0014561470 0.0000517608 0.0010277010 -0.0014550258 0.0000291128 -0.0013047252 0.0014553354 -0.0000283760 0.0013012970 -0.0014559039 -0.0000514026 -0.0010338749 -0.0010133993 -0.0012431777 -0.0006085199 0.0010054857 -0.0012271697 0.0003699021 -0.0010056354 0.0012286877 -0.0003610200 0.0010126379 0.0012420540 0.0006175265 -0.0000889289 -0.0014908257 -0.0002260496 0.0000944010 -0.0014856077 0.0002946175 -0.0000946477 0.0014854059 -0.0002910663 0.0000884312 0.0014905201 0.0002297816 0.0006301795 -0.0000084239 -0.0001228607 -0.0006309378 0.0000085459 0.0001217494 -0.0004146728 0.0007233523 0.0001686746 0.0004060248 0.0007037412 0.0000022166 -0.0004063056 -0.0007043281 -0.0000090631 0.0004143729 -0.0007233850 -0.0001736002 -0.0018733542 0.0001768652 -0.0007876070 0.0018734677 0.0001568171 0.0007844623 -0.0018733096 -0.0001567875 -0.0007838645 0.0018733765 -0.0001766980 0.0007888470 -0.0002810483 -0.0005638165 0.0000480179 0.0002809420 -0.0005569820 0.0001984303 -0.0002802956 0.0005575648 -0.0001984088 0.0002820075 0.0005626045 -0.0000474109 0.0008403059 0.0007099031 0.0000527091 -0.0008289955 0.0007088884 0.0000204944 0.0008292055 -0.0007084921 -0.0000213440 -0.0008402860 -0.0007103376 -0.0000533447 0.0008839385 0.0005968368 0.0002115128 -0.0008861597 0.0005952761 -0.0002214947 0.0008861825 -0.0005950436 0.0002204779 -0.0008838249 -0.0005970353 -0.0002130801 0.0008380149 0.0000010970 0.0002642849 -0.0008377196 -0.0000011451 -0.0002653508 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.338738 -0.708429 R(1,Y) = 11.608880 6.143155 R(1,Z) = 0.010431 0.005520 R(2,X) = 1.334076 0.705963 R(2,Y) = 11.609378 6.143418 R(2,Z) = -0.015217 -0.008052 R(3,X) = -1.334078 -0.705964 R(3,Y) = -11.609373 -6.143415 R(3,Z) = 0.014319 0.007577 R(4,X) = 1.338735 0.708428 R(4,Y) = -11.608883 -6.143156 R(4,Z) = -0.011343 -0.006003 R(5,X) = -2.644687 -1.399508 R(5,Y) = 9.357605 4.951832 R(5,Z) = 0.003691 0.001953 R(6,X) = 2.640895 1.397501 R(6,Y) = 9.358624 4.952371 R(6,Z) = -0.008390 -0.004440 R(7,X) = -2.640896 -1.397502 R(7,Y) = -9.358617 -4.952367 R(7,Z) = 0.008082 0.004277 R(8,X) = 2.644685 1.399507 R(8,Y) = -9.357612 -4.951835 R(8,Z) = -0.003994 -0.002113 R(9,X) = -2.647837 -1.401175 R(9,Y) = 4.668230 2.470321 R(9,Z) = -0.010582 -0.005600 R(10,X) = 2.645914 1.400157 R(10,Y) = 4.669278 2.470875 R(10,Z) = 0.012727 0.006735 R(11,X) = -2.645913 -1.400157 R(11,Y) = -4.669275 -2.470874 R(11,Z) = -0.012342 -0.006531 R(12,X) = 2.647836 1.401175 R(12,Y) = -4.668234 -2.470323 R(12,Z) = 0.010981 0.005811 R(13,X) = -2.649791 -1.402209 R(13,Y) = -0.000533 -0.000282 R(13,Z) = -0.018885 -0.009993 R(14,X) = 2.649792 1.402209 R(14,Y) = 0.000533 0.000282 R(14,Z) = 0.019482 0.010309 R(15,X) = -1.370813 -0.725403 R(15,Y) = 6.990948 3.699450 R(15,Z) = -0.002055 -0.001087 R(16,X) = 1.367940 0.723882 R(16,Y) = 6.991452 3.699717 R(16,Z) = 0.001287 0.000681 R(17,X) = -1.367939 -0.723882 R(17,Y) = -6.991450 -3.699716 R(17,Z) = -0.001257 -0.000665 R(18,X) = 1.370814 0.725403 R(18,Y) = -6.990951 -3.699452 R(18,Z) = 0.002099 0.001111 R(19,X) = -1.383177 -0.731946 R(19,Y) = 2.333486 1.234828 R(19,Z) = -0.010953 -0.005796 R(20,X) = 1.382207 0.731433 R(20,Y) = 2.334001 1.235100 R(20,Z) = 0.012888 0.006820 R(21,X) = -1.382205 -0.731431 R(21,Y) = -2.334000 -1.235100 R(21,Z) = -0.012324 -0.006522 R(22,X) = 1.383179 0.731947 R(22,Y) = -2.333488 -1.234828 R(22,Z) = 0.011524 0.006098 R(23,X) = -2.366222 -1.252150 R(23,Y) = 13.384090 7.082555 R(23,Z) = 0.020409 0.010800 R(24,X) = 2.360888 1.249328 R(24,Y) = 13.385028 7.083052 R(24,Z) = -0.012938 -0.006846 R(25,X) = -2.360890 -1.249329 R(25,Y) = -13.385020 -7.083048 R(25,Z) = 0.011657 0.006169 R(26,X) = 2.366219 1.252149 R(26,Y) = -13.384096 -7.082558 R(26,Z) = -0.021683 -0.011474 R(27,X) = -4.696212 -2.485128 R(27,Y) = 9.369787 4.958277 R(27,Z) = 0.014057 0.007439 R(28,X) = 4.692465 2.483146 R(28,Y) = 9.371607 4.959241 R(28,Z) = -0.013514 -0.007151 R(29,X) = -4.692465 -2.483145 R(29,Y) = -9.371594 -4.959234 R(29,Z) = 0.013223 0.006997 R(30,X) = 4.696210 2.485127 R(30,Y) = -9.369799 -4.958284 R(30,Z) = -0.014331 -0.007584 R(31,X) = -4.700464 -2.487378 R(31,Y) = 4.682118 2.477670 R(31,Z) = -0.008459 -0.004476 R(32,X) = 4.698528 2.486354 R(32,Y) = 4.683998 2.478665 R(32,Z) = 0.009794 0.005183 R(33,X) = -4.698527 -2.486353 R(33,Y) = -4.683991 -2.478661 R(33,Z) = -0.009470 -0.005011 R(34,X) = 4.700464 2.487378 R(34,Y) = -4.682125 -2.477674 R(34,Z) = 0.008779 0.004645 R(35,X) = -4.702306 -2.488353 R(35,Y) = -0.000951 -0.000503 R(35,Z) = -0.019932 -0.010548 R(36,X) = 4.702308 2.488354 R(36,Y) = 0.000950 0.000503 R(36,Z) = 0.020428 0.010810 Current energy : -847.0414397270 Energy change for the previous step: Projected : 0.0008018657 Actual : 0.0001177321 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 5 4 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.07982 Projected energy change by RFO approximation: -0.0002613129 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.708429 -0.011997 -0.001139 -0.709569 2 R(1,Y) = 6.143155 -0.000426 0.004153 6.147308 3 R(1,Z) = 0.005520 -0.008467 -0.004863 0.000657 4 R(2,X) = 0.705963 0.011988 0.001142 0.707105 5 R(2,Y) = 6.143418 -0.000240 0.004174 6.147592 6 R(2,Z) = -0.008052 0.010749 0.007531 -0.000521 7 R(3,X) = -0.705964 -0.011990 -0.001141 -0.707105 8 R(3,Y) = -6.143415 0.000234 -0.004177 -6.147592 9 R(3,Z) = 0.007577 -0.010721 -0.007516 0.000061 10 R(4,X) = 0.708428 0.011995 0.001141 0.709569 11 R(4,Y) = -6.143156 0.000423 -0.004151 -6.147308 12 R(4,Z) = -0.006003 0.008518 0.004887 -0.001116 13 R(5,X) = -1.399508 0.008349 0.000373 -1.399135 14 R(5,Y) = 4.951832 0.010242 0.003782 4.955614 15 R(5,Z) = 0.001953 0.005013 -0.000499 0.001455 16 R(6,X) = 1.397501 -0.008284 -0.000356 1.397146 17 R(6,Y) = 4.952371 0.010110 0.003803 4.956174 18 R(6,Z) = -0.004440 -0.003048 0.003455 -0.000985 19 R(7,X) = -1.397502 0.008285 0.000356 -1.397146 20 R(7,Y) = -4.952367 -0.010123 -0.003807 -4.956174 21 R(7,Z) = 0.004277 0.002974 -0.003492 0.000785 22 R(8,X) = 1.399507 -0.008343 -0.000372 1.399135 23 R(8,Y) = -4.951835 -0.010233 -0.003779 -4.955614 24 R(8,Z) = -0.002113 -0.005088 0.000459 -0.001654 25 R(9,X) = -1.401175 0.000733 -0.000172 -1.401346 26 R(9,Y) = 2.470321 0.012282 0.002265 2.472586 27 R(9,Z) = -0.005600 0.001862 0.005790 0.000190 28 R(10,X) = 1.400157 -0.000778 0.000194 1.400352 29 R(10,Y) = 2.470875 0.012240 0.002274 2.473150 30 R(10,Z) = 0.006735 -0.002427 -0.006560 0.000175 31 R(11,X) = -1.400157 0.000780 -0.000195 -1.400352 32 R(11,Y) = -2.470874 -0.012238 -0.002276 -2.473149 33 R(11,Z) = -0.006531 0.002398 0.006556 0.000025 34 R(12,X) = 1.401175 -0.000729 0.000171 1.401346 35 R(12,Y) = -2.470323 -0.012280 -0.002263 -2.472586 36 R(12,Z) = 0.005811 -0.001893 -0.005800 0.000011 37 R(13,X) = -1.402209 -0.005192 -0.000765 -1.402974 38 R(13,Y) = -0.000282 0.000069 -0.000000 -0.000282 39 R(13,Z) = -0.009993 0.001012 0.009485 -0.000509 40 R(14,X) = 1.402209 0.005198 0.000764 1.402974 41 R(14,Y) = 0.000282 -0.000070 0.000000 0.000282 42 R(14,Z) = 0.010309 -0.001003 -0.009458 0.000852 43 R(15,X) = -0.725403 0.003416 0.000253 -0.725150 44 R(15,Y) = 3.699450 -0.005959 0.001964 3.701414 45 R(15,Z) = -0.001087 -0.001390 0.001645 0.000557 46 R(16,X) = 0.723882 -0.003345 -0.000221 0.723662 47 R(16,Y) = 3.699717 -0.005798 0.001988 3.701706 48 R(16,Z) = 0.000681 -0.000018 -0.000843 -0.000162 49 R(17,X) = -0.723882 0.003347 0.000220 -0.723662 50 R(17,Y) = -3.699716 0.005803 -0.001990 -3.701706 51 R(17,Z) = -0.000665 0.000075 0.000845 0.000180 52 R(18,X) = 0.725403 -0.003414 -0.000254 0.725150 53 R(18,Y) = -3.699452 0.005960 -0.001962 -3.701414 54 R(18,Z) = 0.001111 0.001430 -0.001651 -0.000540 55 R(19,X) = -0.731946 0.015434 0.000972 -0.730974 56 R(19,Y) = 1.234828 -0.001457 0.000717 1.235545 57 R(19,Z) = -0.005796 0.006489 0.005928 0.000132 58 R(20,X) = 0.731433 -0.015435 -0.000957 0.730476 59 R(20,Y) = 1.235100 -0.001292 0.000739 1.235839 60 R(20,Z) = 0.006820 -0.006463 -0.006582 0.000238 61 R(21,X) = -0.731431 0.015434 0.000955 -0.730476 62 R(21,Y) = -1.235100 0.001292 -0.000740 -1.235839 63 R(21,Z) = -0.006522 0.006458 0.006587 0.000065 64 R(22,X) = 0.731947 -0.015434 -0.000973 0.730973 65 R(22,Y) = -1.234828 0.001456 -0.000716 -1.235545 66 R(22,Z) = 0.006098 -0.006499 -0.005927 0.000171 67 R(23,X) = -1.252150 0.002315 0.002970 -1.249180 68 R(23,Y) = 7.082555 0.004645 0.007011 7.089566 69 R(23,Z) = 0.010800 -0.000396 -0.009726 0.001074 70 R(24,X) = 1.249328 -0.002315 -0.002983 1.246345 71 R(24,Y) = 7.083052 0.004589 0.007016 7.090068 72 R(24,Z) = -0.006846 -0.001635 0.005048 -0.001799 73 R(25,X) = -1.249329 0.002309 0.002984 -1.246345 74 R(25,Y) = -7.083048 -0.004594 -0.007020 -7.090068 75 R(25,Z) = 0.006169 0.001635 -0.005029 0.001140 76 R(26,X) = 1.252149 -0.002323 -0.002969 1.249181 77 R(26,Y) = -7.082558 -0.004635 -0.007007 -7.089566 78 R(26,Z) = -0.011474 0.000391 0.009742 -0.001732 79 R(27,X) = -2.485128 -0.006923 -0.000873 -2.486001 80 R(27,Y) = 4.958277 -0.005849 -0.003606 4.954672 81 R(27,Z) = 0.007439 -0.000434 -0.005081 0.002358 82 R(28,X) = 2.483146 0.006830 0.000870 2.484016 83 R(28,Y) = 4.959241 -0.005840 -0.003577 4.955664 84 R(28,Z) = -0.007151 -0.000169 0.004900 -0.002251 85 R(29,X) = -2.483145 -0.006832 -0.000871 -2.484016 86 R(29,Y) = -4.959234 0.005837 0.003570 -4.955664 87 R(29,Z) = 0.006997 0.000176 -0.004944 0.002053 88 R(30,X) = 2.485127 0.006923 0.000874 2.486001 89 R(30,Y) = -4.958284 0.005852 0.003612 -4.954672 90 R(30,Z) = -0.007584 0.000439 0.005028 -0.002555 91 R(31,X) = -2.487378 -0.007283 -0.001368 -2.488746 92 R(31,Y) = 2.477670 -0.004917 -0.003588 2.474081 93 R(31,Z) = -0.004476 -0.001743 0.004205 -0.000271 94 R(32,X) = 2.486354 0.007301 0.001396 2.487750 95 R(32,Y) = 2.478665 -0.004904 -0.003586 2.475079 96 R(32,Z) = 0.005183 0.001825 -0.004512 0.000671 97 R(33,X) = -2.486353 -0.007301 -0.001397 -2.487751 98 R(33,Y) = -2.478661 0.004902 0.003583 -2.475078 99 R(33,Z) = -0.005011 -0.001816 0.004524 -0.000488 100 R(34,X) = 2.487378 0.007282 0.001367 2.488746 101 R(34,Y) = -2.477674 0.004919 0.003592 -2.474082 102 R(34,Z) = 0.004645 0.001756 -0.004190 0.000456 103 R(35,X) = -2.488353 -0.006904 -0.001812 -2.490165 104 R(35,Y) = -0.000503 -0.000009 0.000004 -0.000499 105 R(35,Z) = -0.010548 -0.002177 0.008913 -0.001635 106 R(36,X) = 2.488354 0.006902 0.001811 2.490165 107 R(36,Y) = 0.000503 0.000009 -0.000003 0.000499 108 R(36,Z) = 0.010810 0.002186 -0.008859 0.001951 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 6 -847.04143973 1.18e-04 1.87e-03 7.90e-04 o 1.84e-02 7.68e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7095688011 6.1473078264 0.0006569152 C 0.7071049689 6.1475923567 -0.0005211364 C -0.7071049151 -6.1475923042 0.0000611158 C 0.7095688185 -6.1473077459 -0.0011158728 C -1.3991354840 4.9556136624 0.0014545194 C 1.3971456007 4.9561737312 -0.0009848262 C -1.3971456539 -4.9561735528 0.0007846008 C 1.3991353517 -4.9556138336 -0.0016542253 C -1.4013463155 2.4725861096 0.0001895736 C 1.4003516928 2.4731496419 0.0001748807 C -1.4003520155 -2.4731494728 0.0000253068 C 1.4013459534 -2.4725862126 0.0000105970 C -1.4029742818 -0.0002822392 -0.0005088205 C 1.4029738468 0.0002823131 0.0008516564 C -0.7251498033 3.7014143461 0.0005574542 C 0.7236618251 3.7017056829 -0.0001621567 C -0.7236619956 -3.7017055937 0.0001797288 C 0.7251496053 -3.7014144544 -0.0005402658 C -0.7309735901 1.2355448907 0.0001315501 C 0.7304759739 1.2358392488 0.0002377630 C -0.7304763492 -1.2358391353 0.0000651842 C 0.7309731967 -1.2355448766 0.0001712148 H -1.2491803759 7.0895658488 0.0010736853 H 1.2463452197 7.0900680441 -0.0017985913 H -1.2463450320 -7.0900678491 0.0011395749 H 1.2491805197 -7.0895657122 -0.0017319612 H -2.4860014261 4.9546715886 0.0023575554 H 2.4840160325 4.9556641047 -0.0022509715 H -2.4840160412 -4.9556637874 0.0020526802 H 2.4860013429 -4.9546718531 -0.0025553057 H -2.4887461721 2.4740814004 -0.0002710152 H 2.4877502826 2.4750787595 0.0006708644 H -2.4877505897 -2.4750784025 -0.0004875136 H 2.4887458879 -2.4740816747 0.0004555396 H -2.4901649612 -0.0004994880 -0.0016347135 H 2.4901645594 0.0004994879 0.0019512952 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.709568698866 6.147307832125 0.000657849520 C 0.707105076718 6.147592362385 -0.000520202081 C -0.707104812814 -6.147592346823 0.000062050133 C 0.709568926287 -6.147307788530 -0.001114938487 C -1.399135384429 4.955613663375 0.001455453763 C 1.397145711287 4.956173732221 -0.000983891930 C -1.397145554374 -4.956173590756 0.000785535163 C 1.399135462203 -4.955613871556 -0.001653290989 C -1.401346215914 2.472586100873 0.000190507948 C 1.400351803397 2.473149633202 0.000175815010 C -1.400351915993 -2.473149500956 0.000026241113 C 1.401346063967 -2.472586240782 0.000011531317 C -1.402974182279 -0.000282257637 -0.000507886164 C 1.402973957337 0.000282294632 0.000852590739 C -0.725149701126 3.701414342155 0.000558388490 C 0.723661933028 3.701705678961 -0.000161222419 C -0.723661893405 -3.701705626745 0.000180663153 C 0.725149713233 -3.701414487444 -0.000539331510 C -0.730973487920 1.235544877112 0.000132484386 C 0.730476081824 1.235839235160 0.000238697309 C -0.730476247058 -1.235839158584 0.000066118481 C 0.730973304663 -1.235544899918 0.000172149149 H -1.249180275784 7.089565858234 0.001074619622 H 1.246345329685 7.090068053529 -0.001797656948 H -1.246344931857 -7.090067895428 0.001140509260 H 1.249180629618 -7.089565758484 -0.001731026932 H -2.486001330810 4.954671589631 0.002358489690 H 2.484016147292 4.955664105746 -0.002250037194 H -2.484015945877 -4.955663825335 0.002053614579 H 2.486001457722 -4.954671891005 -0.002554371393 H -2.488746076806 2.474081391638 -0.000270080834 H 2.487750397445 2.475078750749 0.000671798702 H -2.487750494469 -2.475078430676 -0.000486579328 H 2.488746002680 -2.474081702854 0.000456473918 H -2.490164865933 -0.000499506417 -0.001633779222 H 2.490164674285 0.000499469412 0.001952229564 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:03:32 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709568698866 6.147307832125 0.000657849520 12.000000000000 C 0.707105076718 6.147592362385 -0.000520202081 12.000000000000 C -0.707104812814 -6.147592346823 0.000062050133 12.000000000000 C 0.709568926287 -6.147307788530 -0.001114938487 12.000000000000 C -1.399135384429 4.955613663375 0.001455453763 12.000000000000 C 1.397145711287 4.956173732221 -0.000983891930 12.000000000000 C -1.397145554374 -4.956173590756 0.000785535163 12.000000000000 C 1.399135462203 -4.955613871556 -0.001653290989 12.000000000000 C -1.401346215914 2.472586100873 0.000190507948 12.000000000000 C 1.400351803397 2.473149633202 0.000175815010 12.000000000000 C -1.400351915993 -2.473149500956 0.000026241113 12.000000000000 C 1.401346063967 -2.472586240782 0.000011531317 12.000000000000 C -1.402974182279 -0.000282257637 -0.000507886164 12.000000000000 C 1.402973957337 0.000282294632 0.000852590739 12.000000000000 C -0.725149701126 3.701414342155 0.000558388490 12.000000000000 C 0.723661933028 3.701705678961 -0.000161222419 12.000000000000 C -0.723661893405 -3.701705626745 0.000180663153 12.000000000000 C 0.725149713233 -3.701414487444 -0.000539331510 12.000000000000 C -0.730973487920 1.235544877112 0.000132484386 12.000000000000 C 0.730476081824 1.235839235160 0.000238697309 12.000000000000 C -0.730476247058 -1.235839158584 0.000066118481 12.000000000000 C 0.730973304663 -1.235544899918 0.000172149149 12.000000000000 H -1.249180275784 7.089565858234 0.001074619622 1.007825032230 H 1.246345329685 7.090068053529 -0.001797656948 1.007825032230 H -1.246344931857 -7.090067895428 0.001140509260 1.007825032230 H 1.249180629618 -7.089565758484 -0.001731026932 1.007825032230 H -2.486001330810 4.954671589631 0.002358489690 1.007825032230 H 2.484016147292 4.955664105746 -0.002250037194 1.007825032230 H -2.484015945877 -4.955663825335 0.002053614579 1.007825032230 H 2.486001457722 -4.954671891005 -0.002554371393 1.007825032230 H -2.488746076806 2.474081391638 -0.000270080834 1.007825032230 H 2.487750397445 2.475078750749 0.000671798702 1.007825032230 H -2.487750494469 -2.475078430676 -0.000486579328 1.007825032230 H 2.488746002680 -2.474081702854 0.000456473918 1.007825032230 H -2.490164865933 -0.000499506417 -0.001633779222 1.007825032230 H 2.490164674285 0.000499469412 0.001952229564 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1334.17263 B = 116.34778 C = 107.01541 [MHz] Nuclear repulsion = 1490.021676892042251 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740528 Total Blocks = 5457 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.036 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3324568062E-05. Reciprocal condition number of the overlap matrix is 6.3696501552E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03447478295857 -8.47034e+02 6.59879e-05 @DF-UKS iter 1: -847.04155838833685 -7.08361e-03 6.57883e-06 DIIS @DF-UKS iter 2: -847.04154151431612 1.68740e-05 1.26832e-05 DIIS @DF-UKS iter 3: -847.04156701797137 -2.55037e-05 2.06401e-06 DIIS @DF-UKS iter 4: -847.04156750165930 -4.83688e-07 6.00740e-07 DIIS @DF-UKS iter 5: -847.04156753645930 -3.48000e-08 3.07254e-07 DIIS @DF-UKS iter 6: -847.04156754553014 -9.07085e-09 1.43477e-07 DIIS @DF-UKS iter 7: -847.04156754815813 -2.62798e-09 2.76671e-08 DIIS @DF-UKS iter 8: -847.04156754824817 -9.00400e-11 1.24906e-08 DIIS @DF-UKS iter 9: -847.04156754827363 -2.54659e-11 3.80518e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000792043 ; deviation = 7.920e-05 Nbeta = 73.0000585142 ; deviation = 5.851e-05 Ntotal = 147.0001377185 ; deviation = 1.377e-04 @Spin Contamination Metric: 1.396641204E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639664120E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056235 2A -10.056234 3A -10.055872 4A -10.055872 5A -10.055458 6A -10.055457 7A -10.055030 8A -10.055029 9A -10.053946 10A -10.053945 11A -10.053922 12A -10.053922 13A -10.053776 14A -10.053762 15A -10.053433 16A -10.053429 17A -10.038778 18A -10.038777 19A -10.038768 20A -10.038766 21A -10.032478 22A -10.032468 23A -0.756826 24A -0.747745 25A -0.724688 26A -0.693963 27A -0.661439 28A -0.654455 29A -0.651295 30A -0.628581 31A -0.613670 32A -0.598099 33A -0.557506 34A -0.547234 35A -0.498283 36A -0.494944 37A -0.478724 38A -0.469684 39A -0.463316 40A -0.451568 41A -0.398780 42A -0.396877 43A -0.396031 44A -0.366662 45A -0.358959 46A -0.345947 47A -0.328046 48A -0.326630 49A -0.323766 50A -0.313446 51A -0.303322 52A -0.296306 53A -0.288571 54A -0.281551 55A -0.281164 56A -0.277079 57A -0.275960 58A -0.269113 59A -0.254549 60A -0.241545 61A -0.239520 62A -0.228198 63A -0.211002 64A -0.209657 65A -0.204867 66A -0.195861 67A -0.185139 68A -0.169735 69A -0.160601 70A -0.140578 71A -0.117843 72A -0.101235 73A -0.052532 74A -0.006746 Alpha Virtual: 75A 0.071195 76A 0.102211 77A 0.117614 78A 0.139041 79A 0.146207 80A 0.146222 81A 0.146832 82A 0.158063 83A 0.161429 84A 0.165602 85A 0.178701 86A 0.183145 87A 0.185692 88A 0.198063 89A 0.198759 90A 0.206161 91A 0.213623 92A 0.220842 93A 0.242438 94A 0.261416 95A 0.265092 96A 0.290326 97A 0.306803 98A 0.311903 99A 0.323962 100A 0.351367 101A 0.351546 102A 0.368557 103A 0.370748 104A 0.379279 105A 0.385767 106A 0.391179 107A 0.401551 108A 0.407329 109A 0.411034 110A 0.413370 111A 0.420904 112A 0.426740 113A 0.443212 114A 0.452196 115A 0.464309 116A 0.483256 117A 0.489495 118A 0.492675 119A 0.496588 120A 0.497727 121A 0.500881 122A 0.504776 123A 0.512548 124A 0.514749 125A 0.516511 126A 0.519722 127A 0.523634 128A 0.528117 129A 0.538366 130A 0.538665 131A 0.538710 132A 0.540633 133A 0.543341 134A 0.543448 135A 0.555254 136A 0.566999 137A 0.568815 138A 0.571742 139A 0.578168 140A 0.580229 141A 0.582674 142A 0.587564 143A 0.595722 144A 0.600212 145A 0.601843 146A 0.603561 147A 0.605374 148A 0.608176 149A 0.610181 150A 0.611012 151A 0.627235 152A 0.636042 153A 0.637992 154A 0.641129 155A 0.653868 156A 0.655879 157A 0.676184 158A 0.696120 159A 0.699642 160A 0.705415 161A 0.710335 162A 0.721365 163A 0.722798 164A 0.725253 165A 0.731657 166A 0.738973 167A 0.740944 168A 0.742356 169A 0.743919 170A 0.743940 171A 0.763403 172A 0.766896 173A 0.776981 174A 0.781196 175A 0.797844 176A 0.799691 177A 0.800912 178A 0.824155 179A 0.831670 180A 0.838994 181A 0.840394 182A 0.842280 183A 0.846376 184A 0.880636 185A 0.883429 186A 0.886199 187A 0.895758 188A 0.902717 189A 0.911646 190A 0.916238 191A 0.917794 192A 0.928710 193A 0.929220 194A 0.952441 195A 0.953578 196A 0.966085 197A 0.969159 198A 0.970869 199A 1.001961 200A 1.017472 201A 1.022116 202A 1.035219 203A 1.046634 204A 1.053641 205A 1.073197 206A 1.079284 207A 1.084349 208A 1.089196 209A 1.089919 210A 1.090112 211A 1.115641 212A 1.127405 213A 1.136953 214A 1.151530 215A 1.152856 216A 1.157285 217A 1.163798 218A 1.176705 219A 1.180607 220A 1.185359 221A 1.187318 222A 1.200150 223A 1.200543 224A 1.200902 225A 1.209476 226A 1.224726 227A 1.227240 228A 1.246879 229A 1.250253 230A 1.252989 231A 1.257513 232A 1.269474 233A 1.281476 234A 1.302523 235A 1.307588 236A 1.319380 237A 1.335869 238A 1.357732 239A 1.358229 240A 1.398868 241A 1.398944 242A 1.429639 243A 1.447952 244A 1.458401 245A 1.466711 246A 1.492789 247A 1.522675 248A 1.528257 249A 1.528763 250A 1.533181 251A 1.553653 252A 1.559465 253A 1.561766 254A 1.573524 255A 1.581930 256A 1.587608 257A 1.600547 258A 1.609960 259A 1.624755 260A 1.628752 261A 1.635885 262A 1.636461 263A 1.646849 264A 1.657275 265A 1.658652 266A 1.658687 267A 1.666298 268A 1.667791 269A 1.669342 270A 1.691351 271A 1.701211 272A 1.708810 273A 1.722684 274A 1.728200 275A 1.741181 276A 1.749956 277A 1.772463 278A 1.793702 279A 1.809821 280A 1.816914 281A 1.824638 282A 1.830288 283A 1.835735 284A 1.842692 285A 1.843043 286A 1.848495 287A 1.855166 288A 1.859277 289A 1.903000 290A 1.911171 291A 1.917309 292A 1.918496 293A 1.925122 294A 1.935691 295A 1.946636 296A 1.946639 297A 1.958710 298A 1.961119 299A 1.970254 300A 1.996108 301A 1.996615 302A 2.005474 303A 2.005768 304A 2.010804 305A 2.013650 306A 2.025030 307A 2.035590 308A 2.039341 309A 2.040162 310A 2.048178 311A 2.049011 312A 2.061324 313A 2.062953 314A 2.069499 315A 2.077201 316A 2.099388 317A 2.119640 318A 2.123012 319A 2.131394 320A 2.141601 321A 2.155027 322A 2.178412 323A 2.203024 324A 2.208483 325A 2.221210 326A 2.222328 327A 2.243199 328A 2.264886 329A 2.281895 330A 2.282304 331A 2.295566 332A 2.324500 333A 2.324664 334A 2.342387 335A 2.354734 336A 2.361708 337A 2.365241 338A 2.388018 339A 2.390070 340A 2.399520 341A 2.405168 342A 2.413295 343A 2.415835 344A 2.446770 345A 2.484684 346A 2.508101 347A 2.519329 348A 2.524246 349A 2.549936 350A 2.553348 351A 2.583631 352A 2.587685 353A 2.593967 354A 2.634929 355A 2.650856 356A 2.657979 357A 2.660597 358A 2.672900 359A 2.688990 360A 2.704535 361A 2.708464 362A 2.715403 363A 2.717255 364A 2.720278 365A 2.735331 366A 2.739628 367A 2.741022 368A 2.749450 369A 2.756061 370A 2.763747 371A 2.783568 372A 2.784756 373A 2.788639 374A 2.790808 375A 2.810767 376A 2.813480 377A 2.813974 378A 2.820685 379A 2.821944 380A 2.823852 381A 2.826090 382A 2.831527 383A 2.852685 384A 2.868062 385A 2.875474 386A 2.885181 387A 2.888598 388A 2.898223 389A 2.905000 390A 2.914327 391A 2.919180 392A 2.937837 393A 2.945031 394A 2.985609 395A 2.991190 396A 2.996620 397A 2.998838 398A 3.035566 399A 3.049801 400A 3.051476 401A 3.057025 402A 3.067149 403A 3.077344 404A 3.123104 405A 3.126634 406A 3.157871 407A 3.186433 408A 3.200492 409A 3.205206 410A 3.289592 411A 3.290688 412A 3.292410 413A 3.302320 414A 3.327108 415A 3.365945 416A 3.430034 417A 3.433616 418A 3.442346 419A 3.478252 420A 3.488580 421A 3.489270 422A 3.494168 423A 3.500820 424A 3.511793 425A 3.532593 426A 3.558564 427A 3.561095 428A 3.589017 429A 3.591568 430A 3.626737 431A 3.651220 432A 3.692559 433A 3.712984 434A 3.745289 435A 3.752490 436A 3.761213 437A 3.765730 438A 3.787395 439A 3.804057 440A 3.805719 441A 4.128492 442A 4.129031 443A 4.137231 444A 4.140676 445A 4.279441 446A 4.282809 447A 4.300281 448A 4.334884 449A 4.350319 450A 4.352522 451A 4.384637 452A 4.516698 453A 4.754724 454A 4.923282 455A 4.931430 456A 4.932553 457A 4.952914 458A 4.955188 459A 23.526416 460A 23.667299 461A 23.819199 462A 23.906862 463A 23.943241 464A 23.955864 465A 24.003493 466A 24.040040 467A 24.044067 468A 24.083050 469A 24.106660 470A 24.111713 471A 24.199117 472A 24.220046 473A 24.223721 474A 24.235583 475A 24.236158 476A 24.236531 477A 24.255013 478A 24.266877 479A 24.304535 480A 24.304863 Beta Occupied: 1A -10.056417 2A -10.056415 3A -10.056052 4A -10.056052 5A -10.055062 6A -10.055061 7A -10.054630 8A -10.054630 9A -10.054510 10A -10.054495 11A -10.054164 12A -10.054162 13A -10.053215 14A -10.053214 15A -10.053206 16A -10.053205 17A -10.036653 18A -10.036652 19A -10.036642 20A -10.036640 21A -10.029685 22A -10.029673 23A -0.754980 24A -0.746058 25A -0.722921 26A -0.692158 27A -0.658003 28A -0.652383 29A -0.648812 30A -0.625809 31A -0.613189 32A -0.595304 33A -0.553837 34A -0.542916 35A -0.496522 36A -0.494671 37A -0.476970 38A -0.467800 39A -0.460952 40A -0.448711 41A -0.398018 42A -0.395987 43A -0.394485 44A -0.365352 45A -0.358035 46A -0.344704 47A -0.327189 48A -0.325502 49A -0.323354 50A -0.312523 51A -0.302452 52A -0.295395 53A -0.287353 54A -0.279482 55A -0.276632 56A -0.275778 57A -0.274956 58A -0.264625 59A -0.253908 60A -0.238526 61A -0.236540 62A -0.227648 63A -0.209594 64A -0.209180 65A -0.199329 66A -0.195426 67A -0.176067 68A -0.162920 69A -0.154016 70A -0.132612 71A -0.115875 72A -0.091763 73A -0.035897 Beta Virtual: 74A 0.037061 75A 0.083995 76A 0.100896 77A 0.127754 78A 0.146405 79A 0.146418 80A 0.146868 81A 0.155630 82A 0.158552 83A 0.165924 84A 0.170483 85A 0.179420 86A 0.183547 87A 0.186257 88A 0.198454 89A 0.199300 90A 0.210368 91A 0.214044 92A 0.221543 93A 0.242876 94A 0.262885 95A 0.269371 96A 0.291127 97A 0.310211 98A 0.311592 99A 0.326099 100A 0.351893 101A 0.353074 102A 0.368690 103A 0.371340 104A 0.379365 105A 0.386881 106A 0.391918 107A 0.401372 108A 0.407127 109A 0.411312 110A 0.413996 111A 0.423218 112A 0.429174 113A 0.444822 114A 0.454892 115A 0.465140 116A 0.483857 117A 0.493476 118A 0.494335 119A 0.499177 120A 0.500802 121A 0.505374 122A 0.506596 123A 0.514712 124A 0.518225 125A 0.518295 126A 0.523536 127A 0.524686 128A 0.537102 129A 0.540225 130A 0.542519 131A 0.542969 132A 0.543352 133A 0.543691 134A 0.545311 135A 0.556187 136A 0.569719 137A 0.571945 138A 0.575888 139A 0.580005 140A 0.581938 141A 0.583152 142A 0.588478 143A 0.596752 144A 0.602349 145A 0.604068 146A 0.604591 147A 0.609359 148A 0.611149 149A 0.612471 150A 0.612528 151A 0.627240 152A 0.638794 153A 0.639597 154A 0.642588 155A 0.658506 156A 0.659110 157A 0.678097 158A 0.696619 159A 0.701281 160A 0.706552 161A 0.711071 162A 0.722641 163A 0.725856 164A 0.727965 165A 0.735572 166A 0.740022 167A 0.741696 168A 0.743276 169A 0.744564 170A 0.744662 171A 0.764047 172A 0.768484 173A 0.777067 174A 0.782410 175A 0.798372 176A 0.801358 177A 0.803416 178A 0.825136 179A 0.832565 180A 0.840065 181A 0.841667 182A 0.842923 183A 0.847215 184A 0.881648 185A 0.885622 186A 0.886986 187A 0.898522 188A 0.903169 189A 0.913133 190A 0.917104 191A 0.918758 192A 0.929737 193A 0.930632 194A 0.953992 195A 0.954483 196A 0.967489 197A 0.970033 198A 0.972535 199A 1.003224 200A 1.018853 201A 1.023264 202A 1.036516 203A 1.046670 204A 1.056259 205A 1.076996 206A 1.081614 207A 1.086778 208A 1.090070 209A 1.090798 210A 1.091063 211A 1.117501 212A 1.128519 213A 1.138870 214A 1.153164 215A 1.155880 216A 1.158707 217A 1.165051 218A 1.179119 219A 1.183984 220A 1.189572 221A 1.190529 222A 1.200917 223A 1.201488 224A 1.205123 225A 1.211891 226A 1.228240 227A 1.229605 228A 1.249077 229A 1.251495 230A 1.255930 231A 1.257560 232A 1.273585 233A 1.283367 234A 1.302908 235A 1.308936 236A 1.319836 237A 1.337675 238A 1.359230 239A 1.359328 240A 1.400306 241A 1.400494 242A 1.431210 243A 1.449478 244A 1.460316 245A 1.468545 246A 1.493517 247A 1.524151 248A 1.528660 249A 1.529686 250A 1.534353 251A 1.554512 252A 1.562357 253A 1.566407 254A 1.574349 255A 1.582378 256A 1.588734 257A 1.603881 258A 1.611928 259A 1.628212 260A 1.632545 261A 1.636275 262A 1.638564 263A 1.648910 264A 1.659857 265A 1.659865 266A 1.660656 267A 1.667442 268A 1.670972 269A 1.672987 270A 1.693783 271A 1.702398 272A 1.710269 273A 1.723446 274A 1.729916 275A 1.741702 276A 1.750923 277A 1.774672 278A 1.793913 279A 1.810764 280A 1.817711 281A 1.826819 282A 1.831417 283A 1.836911 284A 1.843626 285A 1.843956 286A 1.851514 287A 1.855968 288A 1.860875 289A 1.904983 290A 1.911541 291A 1.919902 292A 1.921881 293A 1.926066 294A 1.935929 295A 1.951555 296A 1.951627 297A 1.960520 298A 1.963120 299A 1.971676 300A 1.998140 301A 1.999479 302A 2.006286 303A 2.009615 304A 2.011781 305A 2.020826 306A 2.025561 307A 2.035721 308A 2.040339 309A 2.041558 310A 2.050014 311A 2.051959 312A 2.063379 313A 2.063725 314A 2.070668 315A 2.081201 316A 2.102228 317A 2.119889 318A 2.125715 319A 2.131809 320A 2.141576 321A 2.158631 322A 2.178756 323A 2.203847 324A 2.208626 325A 2.222468 326A 2.224760 327A 2.246137 328A 2.268960 329A 2.282627 330A 2.287349 331A 2.298207 332A 2.324646 333A 2.325259 334A 2.343762 335A 2.355498 336A 2.361408 337A 2.368722 338A 2.389330 339A 2.391428 340A 2.402083 341A 2.404883 342A 2.414697 343A 2.416678 344A 2.447429 345A 2.487416 346A 2.508327 347A 2.521605 348A 2.524378 349A 2.551645 350A 2.554568 351A 2.587042 352A 2.591203 353A 2.597495 354A 2.636601 355A 2.653843 356A 2.658969 357A 2.663469 358A 2.673531 359A 2.692414 360A 2.704993 361A 2.709145 362A 2.715628 363A 2.718179 364A 2.720787 365A 2.736081 366A 2.741883 367A 2.743728 368A 2.749730 369A 2.756367 370A 2.764143 371A 2.783824 372A 2.785677 373A 2.789220 374A 2.791337 375A 2.811380 376A 2.819161 377A 2.819694 378A 2.822507 379A 2.824438 380A 2.826033 381A 2.826798 382A 2.840254 383A 2.853611 384A 2.868777 385A 2.879709 386A 2.886570 387A 2.889100 388A 2.899153 389A 2.906832 390A 2.914547 391A 2.919663 392A 2.941563 393A 2.950224 394A 2.991218 395A 2.992145 396A 2.997375 397A 3.001640 398A 3.036116 399A 3.053754 400A 3.056667 401A 3.057704 402A 3.068195 403A 3.078174 404A 3.127186 405A 3.129794 406A 3.160675 407A 3.188422 408A 3.201456 409A 3.206855 410A 3.290023 411A 3.290957 412A 3.292657 413A 3.303093 414A 3.327573 415A 3.366679 416A 3.430658 417A 3.434354 418A 3.443354 419A 3.478440 420A 3.489732 421A 3.489968 422A 3.495142 423A 3.501443 424A 3.512478 425A 3.533684 426A 3.559455 427A 3.561772 428A 3.589563 429A 3.592087 430A 3.627641 431A 3.652181 432A 3.693118 433A 3.714051 434A 3.747645 435A 3.753350 436A 3.763541 437A 3.766210 438A 3.789158 439A 3.806574 440A 3.808226 441A 4.129731 442A 4.130289 443A 4.138294 444A 4.141749 445A 4.280308 446A 4.284014 447A 4.303187 448A 4.336446 449A 4.352529 450A 4.355616 451A 4.386919 452A 4.518878 453A 4.757348 454A 4.924224 455A 4.932864 456A 4.934128 457A 4.954240 458A 4.957126 459A 23.527070 460A 23.667881 461A 23.819829 462A 23.907517 463A 23.943826 464A 23.956465 465A 24.004071 466A 24.040583 467A 24.044577 468A 24.083667 469A 24.106386 470A 24.111295 471A 24.201178 472A 24.221457 473A 24.225139 474A 24.236241 475A 24.237221 476A 24.238280 477A 24.256397 478A 24.268324 479A 24.305128 480A 24.305457 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156754827363 => Energetics <= Nuclear Repulsion Energy = 1490.0216768920422510 One-Electron Energy = -4120.8052733065542270 Two-Electron Energy = 1885.0012117124892939 DFT Exchange-Correlation Energy = -101.2591828462505106 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415675482731785 UHF NO Occupations: HONO-2 : 72 A 1.9981267 HONO-1 : 73 A 1.9975697 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024303 LUNO+1 : 76 A 0.0018733 LUNO+2 : 77 A 0.0008409 LUNO+3 : 78 A 0.0005894 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0010 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0009 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0001 Total: 0.0001 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -0.0002 Total: 0.0002 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:07:34 2022 Module time: user time = 4590.18 seconds = 76.50 minutes system time = 159.16 seconds = 2.65 minutes total time = 242 seconds = 4.03 minutes Total time: user time = 51536.87 seconds = 858.95 minutes system time = 1759.20 seconds = 29.32 minutes total time = 2828 seconds = 47.13 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:07:34 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.709568698866 6.147307832125 0.000657849520 12.000000000000 C 0.707105076718 6.147592362385 -0.000520202081 12.000000000000 C -0.707104812814 -6.147592346823 0.000062050133 12.000000000000 C 0.709568926287 -6.147307788530 -0.001114938487 12.000000000000 C -1.399135384429 4.955613663375 0.001455453763 12.000000000000 C 1.397145711287 4.956173732221 -0.000983891930 12.000000000000 C -1.397145554374 -4.956173590756 0.000785535163 12.000000000000 C 1.399135462203 -4.955613871556 -0.001653290989 12.000000000000 C -1.401346215914 2.472586100873 0.000190507948 12.000000000000 C 1.400351803397 2.473149633202 0.000175815010 12.000000000000 C -1.400351915993 -2.473149500956 0.000026241113 12.000000000000 C 1.401346063967 -2.472586240782 0.000011531317 12.000000000000 C -1.402974182279 -0.000282257637 -0.000507886164 12.000000000000 C 1.402973957337 0.000282294632 0.000852590739 12.000000000000 C -0.725149701126 3.701414342155 0.000558388490 12.000000000000 C 0.723661933028 3.701705678961 -0.000161222419 12.000000000000 C -0.723661893405 -3.701705626745 0.000180663153 12.000000000000 C 0.725149713233 -3.701414487444 -0.000539331510 12.000000000000 C -0.730973487920 1.235544877112 0.000132484386 12.000000000000 C 0.730476081824 1.235839235160 0.000238697309 12.000000000000 C -0.730476247058 -1.235839158584 0.000066118481 12.000000000000 C 0.730973304663 -1.235544899918 0.000172149149 12.000000000000 H -1.249180275784 7.089565858234 0.001074619622 1.007825032230 H 1.246345329685 7.090068053529 -0.001797656948 1.007825032230 H -1.246344931857 -7.090067895428 0.001140509260 1.007825032230 H 1.249180629618 -7.089565758484 -0.001731026932 1.007825032230 H -2.486001330810 4.954671589631 0.002358489690 1.007825032230 H 2.484016147292 4.955664105746 -0.002250037194 1.007825032230 H -2.484015945877 -4.955663825335 0.002053614579 1.007825032230 H 2.486001457722 -4.954671891005 -0.002554371393 1.007825032230 H -2.488746076806 2.474081391638 -0.000270080834 1.007825032230 H 2.487750397445 2.475078750749 0.000671798702 1.007825032230 H -2.487750494469 -2.475078430676 -0.000486579328 1.007825032230 H 2.488746002680 -2.474081702854 0.000456473918 1.007825032230 H -2.490164865933 -0.000499506417 -0.001633779222 1.007825032230 H 2.490164674285 0.000499469412 0.001952229564 1.007825032230 Nuclear repulsion = 1490.021676892042251 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740528 Total Blocks = 5457 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000035405639 -0.000024814801 -0.000036316715 2 -0.000036575223 -0.000026994398 0.000056226223 3 0.000036655838 0.000026649416 -0.000057659920 4 -0.000035284456 0.000025076604 0.000035108832 5 -0.000021326347 -0.000002055267 0.000052313407 6 0.000017386047 -0.000001738009 -0.000009822792 7 -0.000017461752 0.000001960506 0.000011836724 8 0.000021184867 0.000001647266 -0.000050301181 9 -0.000014857096 -0.000033026702 -0.000005324652 10 0.000015198335 -0.000032157422 0.000000579340 11 -0.000015316997 0.000032277381 0.000000851185 12 0.000014879322 0.000032984631 0.000006766303 13 -0.000000604423 -0.000000000812 -0.000013881637 14 0.000000635010 0.000000192198 0.000014103042 15 0.000037810263 0.000022713461 0.000011885979 16 -0.000037748942 0.000023119101 -0.000037299268 17 0.000037740696 -0.000023231689 0.000035867504 18 -0.000037849012 -0.000022743770 -0.000013516830 19 0.000000931303 0.000011099276 0.000083113797 20 -0.000001128709 0.000011370220 -0.000080994035 21 0.000001103636 -0.000011381753 0.000081233564 22 -0.000000974310 -0.000011072662 -0.000082947382 23 0.000019080371 -0.000013041928 -0.000002256848 24 -0.000016906004 -0.000010336443 -0.000022262176 25 0.000017040521 0.000010544584 0.000021984797 26 -0.000019002633 0.000012972020 0.000001941106 27 0.000068212413 0.000003141459 0.000002729287 28 -0.000065298495 0.000003099445 -0.000015118846 29 0.000065281631 -0.000003035872 0.000015065794 30 -0.000068161067 -0.000003188005 -0.000002804724 31 0.000078630255 0.000005502172 -0.000026057641 32 -0.000079005590 0.000005166316 0.000026932449 33 0.000078950934 -0.000005135305 -0.000027283350 34 -0.000078579705 -0.000005537999 0.000025754548 35 0.000082025508 0.000000166666 -0.000035022984 36 -0.000082071481 -0.000000189878 0.000034593580 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:08:26 2022 Module time: user time = 801.50 seconds = 13.36 minutes system time = 21.52 seconds = 0.36 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 52338.43 seconds = 872.31 minutes system time = 1780.72 seconds = 29.68 minutes total time = 2880 seconds = 48.00 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3408905081 11.6167282116 0.0012431554 C 1.3362349369 11.6172658959 -0.0009830395 C -1.3362344382 -11.6172658665 0.0001172578 C 1.3408909378 -11.6167281292 -0.0021069284 C -2.6439826890 9.3647526074 0.0027504090 C 2.6402227517 9.3658109841 -0.0018592863 C -2.6402224552 -9.3658107168 0.0014844463 C 2.6439828360 -9.3647530008 -0.0031242672 C -2.6481605550 4.6725105523 0.0003600078 C 2.6462813877 4.6735754740 0.0003322422 C -2.6462816005 -4.6735752241 0.0000495885 C 2.6481602679 -4.6725108167 0.0000217910 C -2.6512369656 -0.0005333896 -0.0009597658 C 2.6512365405 0.0005334595 0.0016111630 C -1.3703343351 6.9946593835 0.0010552013 C 1.3675228608 6.9952099303 -0.0003046662 C -1.3675227860 -6.9952098316 0.0003414039 C 1.3703343580 -6.9946596581 -0.0010191888 C -1.3813396971 2.3348414335 0.0002503592 C 1.3803997358 2.3353976895 0.0004510725 C -1.3804000481 -2.3353975448 0.0001249458 C 1.3813393508 -2.3348414766 0.0003253147 H -2.3606086026 13.3973378205 0.0020307368 H 2.3552513308 13.3982868320 -0.0033970793 H -2.3552505791 -13.3982865333 0.0021552501 H 2.3606092712 -13.3973376320 -0.0032711668 H -4.6978616628 9.3629723460 0.0044568996 H 4.6941102096 9.3648479296 -0.0042519541 H -4.6941098290 -9.3648473997 0.0038807691 H 4.6978619026 -9.3629729155 -0.0048270624 H -4.7030484810 4.6753362423 -0.0005103788 H 4.7011669197 4.6772209779 0.0012695156 H -4.7011671030 -4.6772203730 -0.0009195017 H 4.7030483409 -4.6753368304 0.0008626107 H -4.7057296039 -0.0009439303 -0.0030873953 H 4.7057292417 0.0009438604 0.0036891792 0.0000354056 -0.0000248148 -0.0000363167 -0.0000365752 -0.0000269944 0.0000562262 0.0000366558 0.0000266494 -0.0000576599 -0.0000352845 0.0000250766 0.0000351088 -0.0000213263 -0.0000020553 0.0000523134 0.0000173860 -0.0000017380 -0.0000098228 -0.0000174618 0.0000019605 0.0000118367 0.0000211849 0.0000016473 -0.0000503012 -0.0000148571 -0.0000330267 -0.0000053247 0.0000151983 -0.0000321574 0.0000005793 -0.0000153170 0.0000322774 0.0000008512 0.0000148793 0.0000329846 0.0000067663 -0.0000006044 -0.0000000008 -0.0000138816 0.0000006350 0.0000001922 0.0000141030 0.0000378103 0.0000227135 0.0000118860 -0.0000377489 0.0000231191 -0.0000372993 0.0000377407 -0.0000232317 0.0000358675 -0.0000378490 -0.0000227438 -0.0000135168 0.0000009313 0.0000110993 0.0000831138 -0.0000011287 0.0000113702 -0.0000809940 0.0000011036 -0.0000113818 0.0000812336 -0.0000009743 -0.0000110727 -0.0000829474 0.0000190804 -0.0000130419 -0.0000022568 -0.0000169060 -0.0000103364 -0.0000222622 0.0000170405 0.0000105446 0.0000219848 -0.0000190026 0.0000129720 0.0000019411 0.0000682124 0.0000031415 0.0000027293 -0.0000652985 0.0000030994 -0.0000151188 0.0000652816 -0.0000030359 0.0000150658 -0.0000681611 -0.0000031880 -0.0000028047 0.0000786303 0.0000055022 -0.0000260576 -0.0000790056 0.0000051663 0.0000269324 0.0000789509 -0.0000051353 -0.0000272834 -0.0000785797 -0.0000055380 0.0000257545 0.0000820255 0.0000001667 -0.0000350230 -0.0000820715 -0.0000001899 0.0000345936 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.340891 -0.709569 R(1,Y) = 11.616728 6.147308 R(1,Z) = 0.001243 0.000658 R(2,X) = 1.336235 0.707105 R(2,Y) = 11.617266 6.147592 R(2,Z) = -0.000983 -0.000520 R(3,X) = -1.336234 -0.707105 R(3,Y) = -11.617266 -6.147592 R(3,Z) = 0.000117 0.000062 R(4,X) = 1.340891 0.709569 R(4,Y) = -11.616728 -6.147308 R(4,Z) = -0.002107 -0.001115 R(5,X) = -2.643983 -1.399135 R(5,Y) = 9.364753 4.955614 R(5,Z) = 0.002750 0.001455 R(6,X) = 2.640223 1.397146 R(6,Y) = 9.365811 4.956174 R(6,Z) = -0.001859 -0.000984 R(7,X) = -2.640222 -1.397146 R(7,Y) = -9.365811 -4.956174 R(7,Z) = 0.001484 0.000786 R(8,X) = 2.643983 1.399135 R(8,Y) = -9.364753 -4.955614 R(8,Z) = -0.003124 -0.001653 R(9,X) = -2.648161 -1.401346 R(9,Y) = 4.672511 2.472586 R(9,Z) = 0.000360 0.000191 R(10,X) = 2.646281 1.400352 R(10,Y) = 4.673575 2.473150 R(10,Z) = 0.000332 0.000176 R(11,X) = -2.646282 -1.400352 R(11,Y) = -4.673575 -2.473149 R(11,Z) = 0.000050 0.000026 R(12,X) = 2.648160 1.401346 R(12,Y) = -4.672511 -2.472586 R(12,Z) = 0.000022 0.000012 R(13,X) = -2.651237 -1.402974 R(13,Y) = -0.000533 -0.000282 R(13,Z) = -0.000960 -0.000508 R(14,X) = 2.651237 1.402974 R(14,Y) = 0.000533 0.000282 R(14,Z) = 0.001611 0.000853 R(15,X) = -1.370334 -0.725150 R(15,Y) = 6.994659 3.701414 R(15,Z) = 0.001055 0.000558 R(16,X) = 1.367523 0.723662 R(16,Y) = 6.995210 3.701706 R(16,Z) = -0.000305 -0.000161 R(17,X) = -1.367523 -0.723662 R(17,Y) = -6.995210 -3.701706 R(17,Z) = 0.000341 0.000181 R(18,X) = 1.370334 0.725150 R(18,Y) = -6.994660 -3.701414 R(18,Z) = -0.001019 -0.000539 R(19,X) = -1.381340 -0.730973 R(19,Y) = 2.334841 1.235545 R(19,Z) = 0.000250 0.000132 R(20,X) = 1.380400 0.730476 R(20,Y) = 2.335398 1.235839 R(20,Z) = 0.000451 0.000239 R(21,X) = -1.380400 -0.730476 R(21,Y) = -2.335398 -1.235839 R(21,Z) = 0.000125 0.000066 R(22,X) = 1.381339 0.730973 R(22,Y) = -2.334841 -1.235545 R(22,Z) = 0.000325 0.000172 R(23,X) = -2.360609 -1.249180 R(23,Y) = 13.397338 7.089566 R(23,Z) = 0.002031 0.001075 R(24,X) = 2.355251 1.246345 R(24,Y) = 13.398287 7.090068 R(24,Z) = -0.003397 -0.001798 R(25,X) = -2.355251 -1.246345 R(25,Y) = -13.398287 -7.090068 R(25,Z) = 0.002155 0.001141 R(26,X) = 2.360609 1.249181 R(26,Y) = -13.397338 -7.089566 R(26,Z) = -0.003271 -0.001731 R(27,X) = -4.697862 -2.486001 R(27,Y) = 9.362972 4.954672 R(27,Z) = 0.004457 0.002358 R(28,X) = 4.694110 2.484016 R(28,Y) = 9.364848 4.955664 R(28,Z) = -0.004252 -0.002250 R(29,X) = -4.694110 -2.484016 R(29,Y) = -9.364847 -4.955664 R(29,Z) = 0.003881 0.002054 R(30,X) = 4.697862 2.486001 R(30,Y) = -9.362973 -4.954672 R(30,Z) = -0.004827 -0.002554 R(31,X) = -4.703048 -2.488746 R(31,Y) = 4.675336 2.474081 R(31,Z) = -0.000510 -0.000270 R(32,X) = 4.701167 2.487750 R(32,Y) = 4.677221 2.475079 R(32,Z) = 0.001270 0.000672 R(33,X) = -4.701167 -2.487750 R(33,Y) = -4.677220 -2.475078 R(33,Z) = -0.000920 -0.000487 R(34,X) = 4.703048 2.488746 R(34,Y) = -4.675337 -2.474082 R(34,Z) = 0.000863 0.000456 R(35,X) = -4.705730 -2.490165 R(35,Y) = -0.000944 -0.000500 R(35,Z) = -0.003087 -0.001634 R(36,X) = 4.705729 2.490165 R(36,Y) = 0.000944 0.000499 R(36,Z) = 0.003689 0.001952 Current energy : -847.0415675483 Energy change for the previous step: Projected : -0.0002613129 Actual : -0.0001278213 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 6 5 Taking RFO optimization step. Going to follow RFO solution 1. Rejecting RFO root 1 because normalization gives large value. Using RFO vector 2. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 93.80110 1.00000 2 1 46.52595 1.97355 2 2 22.89744 3.84416 2 3 11.10071 7.29814 2 4 5.23704 13.19133 2 5 2.37336 21.80023 2 6 1.06730 31.12666 2 7 0.59633 36.96924 2 8 0.50456 38.42393 2 9 0.50001 38.49985 2 10 0.50000 38.50005 2 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0002373476 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.709569 -0.000292 -0.000942 -0.710511 2 R(1,Y) = 6.147308 0.000204 0.000107 6.147415 3 R(1,Z) = 0.000658 0.000299 0.053633 0.054291 4 R(2,X) = 0.707105 0.000301 -0.000843 0.706262 5 R(2,Y) = 6.147592 0.000222 0.000313 6.147905 6 R(2,Z) = -0.000520 -0.000463 0.053722 0.053202 7 R(3,X) = -0.707105 -0.000302 0.000846 -0.706259 8 R(3,Y) = -6.147592 -0.000220 -0.000317 -6.147910 9 R(3,Z) = 0.000062 0.000475 0.056208 0.056270 10 R(4,X) = 0.709569 0.000291 0.000945 0.710514 11 R(4,Y) = -6.147308 -0.000207 -0.000110 -6.147418 12 R(4,Z) = -0.001115 -0.000289 0.056234 0.055119 13 R(5,X) = -1.399135 0.000176 -0.000728 -1.399863 14 R(5,Y) = 4.955614 0.000017 -0.000030 4.955584 15 R(5,Z) = 0.001455 -0.000431 0.016602 0.018058 16 R(6,X) = 1.397146 -0.000143 -0.000711 1.396434 17 R(6,Y) = 4.956174 0.000014 0.000381 4.956555 18 R(6,Z) = -0.000984 0.000081 0.018120 0.017136 19 R(7,X) = -1.397146 0.000144 0.000712 -1.396434 20 R(7,Y) = -4.956174 -0.000016 -0.000378 -4.956551 21 R(7,Z) = 0.000786 -0.000098 0.019051 0.019836 22 R(8,X) = 1.399135 -0.000175 0.000729 1.399864 23 R(8,Y) = -4.955614 -0.000014 0.000033 -4.955581 24 R(8,Z) = -0.001653 0.000414 0.020427 0.018774 25 R(9,X) = -1.401346 0.000122 -0.000400 -1.401746 26 R(9,Y) = 2.472586 0.000272 -0.000108 2.472478 27 R(9,Z) = 0.000191 0.000044 -0.034361 -0.034170 28 R(10,X) = 1.400352 -0.000125 -0.000320 1.400032 29 R(10,Y) = 2.473150 0.000265 0.000303 2.473452 30 R(10,Z) = 0.000176 -0.000005 -0.034840 -0.034664 31 R(11,X) = -1.400352 0.000126 0.000317 -1.400034 32 R(11,Y) = -2.473149 -0.000266 -0.000300 -2.473449 33 R(11,Z) = 0.000026 -0.000007 -0.033387 -0.033361 34 R(12,X) = 1.401346 -0.000123 0.000397 1.401743 35 R(12,Y) = -2.472586 -0.000272 0.000110 -2.472476 36 R(12,Z) = 0.000012 -0.000056 -0.033962 -0.033951 37 R(13,X) = -1.402974 0.000005 -0.000065 -1.403039 38 R(13,Y) = -0.000282 0.000000 -0.000205 -0.000487 39 R(13,Z) = -0.000508 0.000114 -0.051887 -0.052395 40 R(14,X) = 1.402974 -0.000005 0.000061 1.403035 41 R(14,Y) = 0.000282 -0.000002 0.000206 0.000488 42 R(14,Z) = 0.000853 -0.000116 -0.053489 -0.052636 43 R(15,X) = -0.725150 -0.000312 -0.000555 -0.725704 44 R(15,Y) = 3.701414 -0.000187 -0.000019 3.701396 45 R(15,Z) = 0.000558 -0.000098 -0.010420 -0.009861 46 R(16,X) = 0.723662 0.000311 -0.000518 0.723144 47 R(16,Y) = 3.701706 -0.000190 0.000191 3.701896 48 R(16,Z) = -0.000161 0.000307 -0.010151 -0.010313 49 R(17,X) = -0.723662 -0.000311 0.000517 -0.723145 50 R(17,Y) = -3.701706 0.000191 -0.000189 -3.701894 51 R(17,Z) = 0.000181 -0.000296 -0.008761 -0.008580 52 R(18,X) = 0.725150 0.000312 0.000554 0.725704 53 R(18,Y) = -3.701414 0.000187 0.000025 -3.701389 54 R(18,Z) = -0.000539 0.000111 -0.008552 -0.009091 55 R(19,X) = -0.730973 -0.000008 -0.000176 -0.731149 56 R(19,Y) = 1.235545 -0.000091 -0.000080 1.235465 57 R(19,Z) = 0.000132 -0.000685 -0.047830 -0.047698 58 R(20,X) = 0.730476 0.000009 -0.000185 0.730292 59 R(20,Y) = 1.235839 -0.000094 0.000132 1.235971 60 R(20,Z) = 0.000239 0.000667 -0.047958 -0.047719 61 R(21,X) = -0.730476 -0.000009 0.000181 -0.730295 62 R(21,Y) = -1.235839 0.000094 -0.000131 -1.235970 63 R(21,Z) = 0.000066 -0.000669 -0.047355 -0.047289 64 R(22,X) = 0.730973 0.000008 0.000172 0.731146 65 R(22,Y) = -1.235545 0.000091 0.000083 -1.235462 66 R(22,Z) = 0.000172 0.000683 -0.047507 -0.047335 67 R(23,X) = -1.249180 -0.000157 -0.001042 -1.250222 68 R(23,Y) = 7.089566 0.000107 0.000075 7.089641 69 R(23,Z) = 0.001075 0.000019 0.080171 0.081245 70 R(24,X) = 1.246345 0.000139 -0.001022 1.245324 71 R(24,Y) = 7.090068 0.000085 0.000436 7.090504 72 R(24,Z) = -0.001798 0.000183 0.081591 0.079793 73 R(25,X) = -1.246345 -0.000140 0.001026 -1.245319 74 R(25,Y) = -7.090068 -0.000087 -0.000450 -7.090518 75 R(25,Z) = 0.001141 -0.000181 0.081983 0.083124 76 R(26,X) = 1.249181 0.000157 0.001046 1.250227 77 R(26,Y) = -7.089566 -0.000107 -0.000092 -7.089658 78 R(26,Z) = -0.001731 -0.000016 0.083290 0.081559 79 R(27,X) = -2.486001 -0.000562 -0.000801 -2.486802 80 R(27,Y) = 4.954672 -0.000026 -0.000356 4.954315 81 R(27,Z) = 0.002358 -0.000022 0.015508 0.017866 82 R(28,X) = 2.484016 0.000538 -0.000641 2.483376 83 R(28,Y) = 4.955664 -0.000026 0.000385 4.956049 84 R(28,Z) = -0.002250 0.000125 0.019334 0.017084 85 R(29,X) = -2.484016 -0.000538 0.000641 -2.483375 86 R(29,Y) = -4.955664 0.000025 -0.000371 -4.956034 87 R(29,Z) = 0.002054 -0.000124 0.017369 0.019423 88 R(30,X) = 2.486001 0.000562 0.000802 2.486803 89 R(30,Y) = -4.954672 0.000026 0.000351 -4.954321 90 R(30,Z) = -0.002554 0.000023 0.020944 0.018390 91 R(31,X) = -2.488746 -0.000648 -0.000478 -2.489224 92 R(31,Y) = 2.474081 -0.000045 -0.000407 2.473674 93 R(31,Z) = -0.000270 0.000215 -0.030977 -0.031247 94 R(32,X) = 2.487750 0.000651 -0.000240 2.487511 95 R(32,Y) = 2.475079 -0.000043 0.000332 2.475410 96 R(32,Z) = 0.000672 -0.000222 -0.033205 -0.032533 97 R(33,X) = -2.487750 -0.000650 0.000238 -2.487512 98 R(33,Y) = -2.475078 0.000042 -0.000321 -2.475399 99 R(33,Z) = -0.000487 0.000225 -0.029923 -0.030410 100 R(34,X) = 2.488746 0.000647 0.000477 2.489223 101 R(34,Y) = -2.474082 0.000046 0.000400 -2.473681 102 R(34,Z) = 0.000456 -0.000212 -0.032324 -0.031867 103 R(35,X) = -2.490165 -0.000676 -0.000142 -2.490307 104 R(35,Y) = -0.000500 -0.000001 -0.000365 -0.000864 105 R(35,Z) = -0.001634 0.000289 -0.046337 -0.047971 106 R(36,X) = 2.490165 0.000676 0.000140 2.490305 107 R(36,Y) = 0.000499 0.000002 0.000366 0.000865 108 R(36,Z) = 0.001952 -0.000285 -0.051093 -0.049140 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 7 -847.04156755 -1.28e-04 8.31e-05 * 3.50e-05 o 1.57e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7105108829 6.1474152409 0.0542906058 C 0.7062621868 6.1479052096 0.0532019074 C -0.7062588648 -6.1479097600 0.0562696679 C 0.7105142064 -6.1474175308 0.0551194259 C -1.3998633367 4.9555835634 0.0180576816 C 1.3964344266 4.9565551382 0.0171360278 C -1.3964338917 -4.9565513843 0.0198362040 C 1.3998644027 -4.9555809085 0.0187739891 C -1.4017457684 2.4724776345 -0.0341704143 C 1.4000317814 2.4734522586 -0.0346639644 C -1.4000344291 -2.4734490384 -0.0333608355 C 1.4017427073 -2.4724759292 -0.0339505086 C -1.4030392488 -0.0004873579 -0.0523951603 C 1.4030350681 0.0004883821 -0.0526361337 C -0.7257043991 3.7013957884 -0.0098611599 C 0.7231441316 3.7018963703 -0.0103126505 C -0.7231446243 -3.7018943323 -0.0085802116 C 0.7257038248 -3.7013892895 -0.0090913812 C -0.7311492005 1.2354645105 -0.0476977412 C 0.7302915405 1.2359711937 -0.0477193711 C -0.7302948466 -1.2359703225 -0.0472886738 C 0.7311457918 -1.2354622708 -0.0473345537 H -1.2502224927 7.0896405224 0.0812452975 H 1.2453237523 7.0905037560 0.0797931015 H -1.2453185272 -7.0905179629 0.0831239957 H 1.2502267835 -7.0896576413 0.0815593377 H -2.4868021793 4.9543152150 0.0178664001 H 2.4833755741 4.9560493542 0.0170837251 H -2.4833750887 -4.9560343968 0.0194230667 H 2.4868031488 -4.9543205981 0.0183899378 H -2.4892242175 2.4736738879 -0.0312471797 H 2.4875107789 2.4754102735 -0.0325332454 H -2.4875120619 -2.4753993124 -0.0304095435 H 2.4892227425 -2.4736814614 -0.0318672202 H -2.4903066275 -0.0008640238 -0.0479708007 H 2.4903048856 0.0008653604 -0.0491404605 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.710510502518 6.147414586090 0.061265694534 C 0.706262572813 6.147904554808 0.060176996145 C -0.706258484345 -6.147910463107 0.063244756729 C 0.710514592393 -6.147418233931 0.062094514657 C -1.399862958985 4.955582903904 0.025032770233 C 1.396434815325 4.956554478656 0.024111116389 C -1.396433513999 -4.956552082774 0.026811292637 C 1.399864791393 -4.955581606988 0.025749077702 C -1.401745390658 2.472476965202 -0.027195325908 C 1.400032170157 2.473451589360 -0.027688875924 C -1.400034051351 -2.473449727093 -0.026385747059 C 1.401743095983 -2.472476617882 -0.026975420217 C -1.403038871108 -0.000488036841 -0.045420071924 C 1.403035456839 0.000487703169 -0.045661045310 C -0.725704018727 3.701395123986 -0.002886071424 C 0.723144517675 3.701895705827 -0.003337561975 C -0.723144243921 -3.701895025819 -0.001605123111 C 0.725704210888 -3.701389983061 -0.002116292662 C -0.731148820121 1.235463836330 -0.040722652861 C 0.730291926595 1.235970519586 -0.040744282712 C -0.730294466233 -1.235971006384 -0.040313585405 C 0.731146177875 -1.235462954663 -0.040359465322 H -1.250222114450 7.089639871280 0.088220386363 H 1.245324140435 7.090503104938 0.086768190400 H -1.245318148895 -7.090518669714 0.090099084562 H 1.250227171631 -7.089658348126 0.088534426586 H -2.486801805840 4.954314555540 0.024841488712 H 2.483375967047 4.956048694658 0.024058813723 H -2.483374715302 -4.956035095238 0.026398155384 H 2.486803541749 -4.954321296541 0.025365026470 H -2.489223844054 2.473673218602 -0.024272091278 H 2.487511171906 2.475409604290 -0.025558156972 H -2.487511688512 -2.475400001103 -0.023434455050 H 2.489223135458 -2.473682150108 -0.024892131751 H -2.490306254044 -0.000864702758 -0.040995712276 H 2.490305278623 0.000864681389 -0.042165372111 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:08:26 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710510502518 6.147414586090 0.061265694534 12.000000000000 C 0.706262572813 6.147904554808 0.060176996145 12.000000000000 C -0.706258484345 -6.147910463107 0.063244756729 12.000000000000 C 0.710514592393 -6.147418233931 0.062094514657 12.000000000000 C -1.399862958985 4.955582903904 0.025032770233 12.000000000000 C 1.396434815325 4.956554478656 0.024111116389 12.000000000000 C -1.396433513999 -4.956552082774 0.026811292637 12.000000000000 C 1.399864791393 -4.955581606988 0.025749077702 12.000000000000 C -1.401745390658 2.472476965202 -0.027195325908 12.000000000000 C 1.400032170157 2.473451589360 -0.027688875924 12.000000000000 C -1.400034051351 -2.473449727093 -0.026385747059 12.000000000000 C 1.401743095983 -2.472476617882 -0.026975420217 12.000000000000 C -1.403038871108 -0.000488036841 -0.045420071924 12.000000000000 C 1.403035456839 0.000487703169 -0.045661045310 12.000000000000 C -0.725704018727 3.701395123986 -0.002886071424 12.000000000000 C 0.723144517675 3.701895705827 -0.003337561975 12.000000000000 C -0.723144243921 -3.701895025819 -0.001605123111 12.000000000000 C 0.725704210888 -3.701389983061 -0.002116292662 12.000000000000 C -0.731148820121 1.235463836330 -0.040722652861 12.000000000000 C 0.730291926595 1.235970519586 -0.040744282712 12.000000000000 C -0.730294466233 -1.235971006384 -0.040313585405 12.000000000000 C 0.731146177875 -1.235462954663 -0.040359465322 12.000000000000 H -1.250222114450 7.089639871280 0.088220386363 1.007825032230 H 1.245324140435 7.090503104938 0.086768190400 1.007825032230 H -1.245318148895 -7.090518669714 0.090099084562 1.007825032230 H 1.250227171631 -7.089658348126 0.088534426586 1.007825032230 H -2.486801805840 4.954314555540 0.024841488712 1.007825032230 H 2.483375967047 4.956048694658 0.024058813723 1.007825032230 H -2.483374715302 -4.956035095238 0.026398155384 1.007825032230 H 2.486803541749 -4.954321296541 0.025365026470 1.007825032230 H -2.489223844054 2.473673218602 -0.024272091278 1.007825032230 H 2.487511171906 2.475409604290 -0.025558156972 1.007825032230 H -2.487511688512 -2.475400001103 -0.023434455050 1.007825032230 H 2.489223135458 -2.473682150108 -0.024892131751 1.007825032230 H -2.490306254044 -0.000864702758 -0.040995712276 1.007825032230 H 2.490305278623 0.000864681389 -0.042165372111 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04445 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1332.63063 B = 116.32913 C = 107.00863 [MHz] Nuclear repulsion = 1489.834610987712722 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740546 Total Blocks = 5422 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.037 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3420098329E-05. Reciprocal condition number of the overlap matrix is 6.3849790898E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03727524978240 -8.47037e+02 2.35678e-04 @DF-UKS iter 1: -847.04146080138798 -4.18555e-03 1.53747e-05 DIIS @DF-UKS iter 2: -847.04148080085542 -1.99995e-05 1.58839e-05 DIIS @DF-UKS iter 3: -847.04150457495098 -2.37741e-05 8.61582e-06 DIIS @DF-UKS iter 4: -847.04151475708022 -1.01821e-05 2.32426e-06 DIIS @DF-UKS iter 5: -847.04151544452179 -6.87442e-07 9.31022e-07 DIIS @DF-UKS iter 6: -847.04151554158761 -9.70658e-08 2.44158e-07 DIIS @DF-UKS iter 7: -847.04151554773216 -6.14455e-09 8.25538e-08 DIIS @DF-UKS iter 8: -847.04151554842156 -6.89397e-10 4.15335e-08 DIIS @DF-UKS iter 9: -847.04151554864575 -2.24190e-10 1.10742e-08 DIIS @DF-UKS iter 10: -847.04151554865985 -1.40972e-11 4.42266e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000712041 ; deviation = 7.120e-05 Nbeta = 73.0000508341 ; deviation = 5.083e-05 Ntotal = 147.0001220382 ; deviation = 1.220e-04 @Spin Contamination Metric: 1.397701488E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639770149E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056349 2A -10.056347 3A -10.055987 4A -10.055985 5A -10.055604 6A -10.055602 7A -10.055175 8A -10.055173 9A -10.054074 10A -10.054072 11A -10.054052 12A -10.054050 13A -10.053855 14A -10.053842 15A -10.053512 16A -10.053509 17A -10.038872 18A -10.038870 19A -10.038862 20A -10.038859 21A -10.032561 22A -10.032551 23A -0.756778 24A -0.747649 25A -0.724626 26A -0.693912 27A -0.661393 28A -0.654438 29A -0.651198 30A -0.628509 31A -0.613686 32A -0.598035 33A -0.557460 34A -0.547248 35A -0.498309 36A -0.494886 37A -0.478711 38A -0.469660 39A -0.463349 40A -0.451531 41A -0.398732 42A -0.396819 43A -0.396045 44A -0.366614 45A -0.358963 46A -0.345974 47A -0.328010 48A -0.326613 49A -0.323742 50A -0.313488 51A -0.303262 52A -0.296261 53A -0.288569 54A -0.281525 55A -0.281173 56A -0.277088 57A -0.276011 58A -0.269051 59A -0.254567 60A -0.241513 61A -0.239559 62A -0.228201 63A -0.211047 64A -0.209662 65A -0.204850 66A -0.195895 67A -0.185119 68A -0.169678 69A -0.160621 70A -0.140543 71A -0.117888 72A -0.101222 73A -0.052554 74A -0.006819 Alpha Virtual: 75A 0.071080 76A 0.102164 77A 0.117500 78A 0.138957 79A 0.146147 80A 0.146166 81A 0.146772 82A 0.158058 83A 0.161343 84A 0.165608 85A 0.178670 86A 0.183129 87A 0.185653 88A 0.198022 89A 0.198702 90A 0.206031 91A 0.213569 92A 0.220780 93A 0.242387 94A 0.261360 95A 0.264940 96A 0.290271 97A 0.306662 98A 0.311841 99A 0.323840 100A 0.351088 101A 0.351448 102A 0.368437 103A 0.370625 104A 0.379142 105A 0.385551 106A 0.391085 107A 0.401432 108A 0.407226 109A 0.410907 110A 0.413257 111A 0.420860 112A 0.426599 113A 0.443051 114A 0.452135 115A 0.464198 116A 0.483093 117A 0.489502 118A 0.492668 119A 0.496614 120A 0.497668 121A 0.500671 122A 0.504719 123A 0.512527 124A 0.514746 125A 0.516477 126A 0.519624 127A 0.523458 128A 0.528185 129A 0.538368 130A 0.538495 131A 0.538697 132A 0.540381 133A 0.543193 134A 0.543359 135A 0.555137 136A 0.566981 137A 0.568692 138A 0.571678 139A 0.577919 140A 0.580164 141A 0.582624 142A 0.587456 143A 0.595606 144A 0.599973 145A 0.602001 146A 0.603508 147A 0.605146 148A 0.608077 149A 0.610122 150A 0.611097 151A 0.627069 152A 0.636002 153A 0.637744 154A 0.640887 155A 0.653841 156A 0.655909 157A 0.676122 158A 0.696048 159A 0.699575 160A 0.705286 161A 0.710205 162A 0.721182 163A 0.722702 164A 0.725144 165A 0.731574 166A 0.738602 167A 0.740716 168A 0.741913 169A 0.743907 170A 0.744383 171A 0.763307 172A 0.766685 173A 0.776881 174A 0.781128 175A 0.797698 176A 0.799624 177A 0.800924 178A 0.824154 179A 0.831484 180A 0.838998 181A 0.840321 182A 0.842164 183A 0.846184 184A 0.880537 185A 0.883364 186A 0.886092 187A 0.895532 188A 0.902555 189A 0.911415 190A 0.916044 191A 0.917488 192A 0.928349 193A 0.928948 194A 0.952249 195A 0.953399 196A 0.965773 197A 0.968907 198A 0.970807 199A 1.001876 200A 1.017011 201A 1.021801 202A 1.035031 203A 1.046360 204A 1.053398 205A 1.072343 206A 1.079015 207A 1.084092 208A 1.088897 209A 1.090062 210A 1.090523 211A 1.115602 212A 1.127190 213A 1.136873 214A 1.151277 215A 1.151466 216A 1.158721 217A 1.163645 218A 1.176614 219A 1.179110 220A 1.185186 221A 1.187137 222A 1.199170 223A 1.201354 224A 1.201807 225A 1.209578 226A 1.224123 227A 1.227204 228A 1.246942 229A 1.247619 230A 1.254941 231A 1.257457 232A 1.268574 233A 1.281511 234A 1.302561 235A 1.307523 236A 1.319544 237A 1.335582 238A 1.358009 239A 1.358161 240A 1.398899 241A 1.399162 242A 1.429368 243A 1.447649 244A 1.458235 245A 1.466556 246A 1.492623 247A 1.522545 248A 1.528146 249A 1.528705 250A 1.533091 251A 1.553502 252A 1.559407 253A 1.561806 254A 1.573366 255A 1.581686 256A 1.587260 257A 1.600457 258A 1.609825 259A 1.624519 260A 1.628704 261A 1.635747 262A 1.636469 263A 1.646637 264A 1.657029 265A 1.658518 266A 1.658571 267A 1.665863 268A 1.667665 269A 1.669223 270A 1.691038 271A 1.701065 272A 1.708617 273A 1.722456 274A 1.728151 275A 1.740775 276A 1.749557 277A 1.772338 278A 1.793432 279A 1.809690 280A 1.816434 281A 1.824655 282A 1.830143 283A 1.835494 284A 1.842512 285A 1.842867 286A 1.848337 287A 1.855182 288A 1.859214 289A 1.902890 290A 1.910873 291A 1.917163 292A 1.918270 293A 1.924646 294A 1.935126 295A 1.946523 296A 1.946606 297A 1.958507 298A 1.960866 299A 1.969701 300A 1.995732 301A 1.996234 302A 2.005118 303A 2.005690 304A 2.010627 305A 2.013511 306A 2.024495 307A 2.035192 308A 2.038938 309A 2.040089 310A 2.048034 311A 2.048902 312A 2.061073 313A 2.062638 314A 2.069298 315A 2.077145 316A 2.099307 317A 2.119382 318A 2.122653 319A 2.131222 320A 2.141443 321A 2.155156 322A 2.178090 323A 2.202431 324A 2.208146 325A 2.220961 326A 2.222036 327A 2.242903 328A 2.264576 329A 2.281466 330A 2.282198 331A 2.295348 332A 2.324078 333A 2.324428 334A 2.342148 335A 2.354467 336A 2.361480 337A 2.364910 338A 2.387570 339A 2.389664 340A 2.398407 341A 2.405618 342A 2.413070 343A 2.415519 344A 2.446391 345A 2.484188 346A 2.507652 347A 2.518485 348A 2.524144 349A 2.549249 350A 2.552725 351A 2.583329 352A 2.587264 353A 2.593308 354A 2.634344 355A 2.650756 356A 2.657650 357A 2.660500 358A 2.672494 359A 2.688900 360A 2.704260 361A 2.708245 362A 2.715151 363A 2.717025 364A 2.720035 365A 2.735017 366A 2.739526 367A 2.740807 368A 2.749207 369A 2.755988 370A 2.763697 371A 2.783331 372A 2.784466 373A 2.788420 374A 2.790556 375A 2.810437 376A 2.813331 377A 2.813804 378A 2.819806 379A 2.821747 380A 2.823432 381A 2.825783 382A 2.831335 383A 2.852023 384A 2.867208 385A 2.874964 386A 2.884912 387A 2.888192 388A 2.897764 389A 2.904797 390A 2.913638 391A 2.918869 392A 2.937866 393A 2.944848 394A 2.985782 395A 2.991035 396A 2.996033 397A 2.998782 398A 3.035018 399A 3.049810 400A 3.051462 401A 3.056131 402A 3.066769 403A 3.076568 404A 3.122915 405A 3.126196 406A 3.157608 407A 3.186303 408A 3.200522 409A 3.205212 410A 3.288883 411A 3.290186 412A 3.291917 413A 3.301565 414A 3.326563 415A 3.365388 416A 3.429543 417A 3.433031 418A 3.441457 419A 3.477874 420A 3.488317 421A 3.488879 422A 3.493480 423A 3.500000 424A 3.511020 425A 3.532050 426A 3.557822 427A 3.560420 428A 3.588232 429A 3.590778 430A 3.625832 431A 3.650648 432A 3.691439 433A 3.712446 434A 3.745032 435A 3.751572 436A 3.760939 437A 3.765173 438A 3.787105 439A 3.803834 440A 3.805433 441A 4.128253 442A 4.128791 443A 4.136651 444A 4.140095 445A 4.279018 446A 4.282330 447A 4.300064 448A 4.334470 449A 4.349999 450A 4.352309 451A 4.384343 452A 4.516386 453A 4.754104 454A 4.922859 455A 4.930711 456A 4.931992 457A 4.952469 458A 4.954680 459A 23.526251 460A 23.667074 461A 23.818686 462A 23.906752 463A 23.942518 464A 23.955702 465A 24.003187 466A 24.039615 467A 24.043162 468A 24.082404 469A 24.106111 470A 24.111007 471A 24.198482 472A 24.219283 473A 24.223174 474A 24.233850 475A 24.234824 476A 24.235565 477A 24.254239 478A 24.266298 479A 24.302949 480A 24.303280 Beta Occupied: 1A -10.056531 2A -10.056529 3A -10.056168 4A -10.056166 5A -10.055208 6A -10.055206 7A -10.054776 8A -10.054774 9A -10.054589 10A -10.054575 11A -10.054244 12A -10.054241 13A -10.053342 14A -10.053340 15A -10.053333 16A -10.053332 17A -10.036746 18A -10.036745 19A -10.036735 20A -10.036733 21A -10.029768 22A -10.029757 23A -0.754933 24A -0.745962 25A -0.722860 26A -0.692108 27A -0.657953 28A -0.652368 29A -0.648711 30A -0.625740 31A -0.613208 32A -0.595241 33A -0.553789 34A -0.542929 35A -0.496546 36A -0.494614 37A -0.476957 38A -0.467775 39A -0.460985 40A -0.448677 41A -0.397970 42A -0.395930 43A -0.394499 44A -0.365305 45A -0.358039 46A -0.344731 47A -0.327151 48A -0.325485 49A -0.323332 50A -0.312566 51A -0.302392 52A -0.295350 53A -0.287353 54A -0.279492 55A -0.276607 56A -0.275788 57A -0.275007 58A -0.264563 59A -0.253926 60A -0.238564 61A -0.236513 62A -0.227650 63A -0.209639 64A -0.209185 65A -0.199314 66A -0.195460 67A -0.176040 68A -0.162856 69A -0.154041 70A -0.132580 71A -0.115925 72A -0.091748 73A -0.035919 Beta Virtual: 74A 0.036984 75A 0.083884 76A 0.100847 77A 0.127644 78A 0.146365 79A 0.146376 80A 0.146778 81A 0.155540 82A 0.158547 83A 0.165931 84A 0.170397 85A 0.179389 86A 0.183531 87A 0.186218 88A 0.198414 89A 0.199243 90A 0.210236 91A 0.213989 92A 0.221482 93A 0.242826 94A 0.262829 95A 0.269218 96A 0.291073 97A 0.310067 98A 0.311534 99A 0.325978 100A 0.351796 101A 0.352796 102A 0.368575 103A 0.371218 104A 0.379229 105A 0.386664 106A 0.391823 107A 0.401253 108A 0.407023 109A 0.411186 110A 0.413884 111A 0.423172 112A 0.429031 113A 0.444662 114A 0.454834 115A 0.465027 116A 0.483694 117A 0.493487 118A 0.494330 119A 0.499205 120A 0.500750 121A 0.505164 122A 0.506534 123A 0.514691 124A 0.518220 125A 0.518262 126A 0.523433 127A 0.524518 128A 0.537156 129A 0.540059 130A 0.542505 131A 0.542731 132A 0.543082 133A 0.543867 134A 0.545161 135A 0.556072 136A 0.569563 137A 0.571945 138A 0.575816 139A 0.579758 140A 0.581872 141A 0.583108 142A 0.588377 143A 0.596634 144A 0.602070 145A 0.604261 146A 0.604534 147A 0.608976 148A 0.611083 149A 0.612406 150A 0.612736 151A 0.627083 152A 0.638546 153A 0.639554 154A 0.642350 155A 0.658535 156A 0.659081 157A 0.678035 158A 0.696548 159A 0.701213 160A 0.706422 161A 0.710940 162A 0.722464 163A 0.725715 164A 0.727901 165A 0.735475 166A 0.739642 167A 0.741466 168A 0.742786 169A 0.744656 170A 0.745064 171A 0.763953 172A 0.768274 173A 0.776967 174A 0.782342 175A 0.798266 176A 0.801291 177A 0.803387 178A 0.825133 179A 0.832376 180A 0.840068 181A 0.841592 182A 0.842806 183A 0.847023 184A 0.881552 185A 0.885557 186A 0.886881 187A 0.898302 188A 0.903005 189A 0.912901 190A 0.916911 191A 0.918458 192A 0.929378 193A 0.930352 194A 0.953796 195A 0.954300 196A 0.967180 197A 0.969782 198A 0.972479 199A 1.003141 200A 1.018401 201A 1.022951 202A 1.036329 203A 1.046434 204A 1.055962 205A 1.076025 206A 1.081333 207A 1.086525 208A 1.089772 209A 1.091018 210A 1.091519 211A 1.117474 212A 1.128308 213A 1.138771 214A 1.152920 215A 1.154098 216A 1.160539 217A 1.164943 218A 1.179018 219A 1.182239 220A 1.189375 221A 1.190339 222A 1.200892 223A 1.202344 224A 1.205256 225A 1.211975 226A 1.227625 227A 1.229576 228A 1.249137 229A 1.249336 230A 1.257377 231A 1.257534 232A 1.272652 233A 1.283400 234A 1.302955 235A 1.308866 236A 1.320018 237A 1.337390 238A 1.359112 239A 1.359680 240A 1.400341 241A 1.400720 242A 1.430940 243A 1.449177 244A 1.460152 245A 1.468394 246A 1.493353 247A 1.524022 248A 1.528543 249A 1.529632 250A 1.534267 251A 1.554362 252A 1.562290 253A 1.566441 254A 1.574192 255A 1.582136 256A 1.588388 257A 1.603787 258A 1.611788 259A 1.627956 260A 1.632496 261A 1.636138 262A 1.638595 263A 1.648694 264A 1.659570 265A 1.659699 266A 1.660618 267A 1.667021 268A 1.670851 269A 1.672849 270A 1.693466 271A 1.702247 272A 1.710075 273A 1.723223 274A 1.729864 275A 1.741297 276A 1.750526 277A 1.774546 278A 1.793645 279A 1.810636 280A 1.817236 281A 1.826827 282A 1.831272 283A 1.836670 284A 1.843446 285A 1.843780 286A 1.851349 287A 1.855986 288A 1.860812 289A 1.904870 290A 1.911250 291A 1.919755 292A 1.921660 293A 1.925589 294A 1.935383 295A 1.951492 296A 1.951509 297A 1.960316 298A 1.962859 299A 1.971116 300A 1.997764 301A 1.999102 302A 2.006215 303A 2.009243 304A 2.011603 305A 2.020691 306A 2.025030 307A 2.035376 308A 2.039947 309A 2.041478 310A 2.049903 311A 2.051778 312A 2.063133 313A 2.063408 314A 2.070471 315A 2.081135 316A 2.102142 317A 2.119661 318A 2.125348 319A 2.131638 320A 2.141423 321A 2.158737 322A 2.178437 323A 2.203259 324A 2.208291 325A 2.222178 326A 2.224508 327A 2.245833 328A 2.268652 329A 2.282335 330A 2.287107 331A 2.297986 332A 2.324409 333A 2.324838 334A 2.343522 335A 2.355234 336A 2.361185 337A 2.368390 338A 2.388881 339A 2.391013 340A 2.400526 341A 2.405774 342A 2.414482 343A 2.416363 344A 2.447052 345A 2.486916 346A 2.507884 347A 2.520553 348A 2.524486 349A 2.550960 350A 2.553946 351A 2.586736 352A 2.590779 353A 2.596839 354A 2.636016 355A 2.653741 356A 2.658641 357A 2.663372 358A 2.673126 359A 2.692323 360A 2.704721 361A 2.708932 362A 2.715376 363A 2.717953 364A 2.720548 365A 2.735765 366A 2.741664 367A 2.743625 368A 2.749485 369A 2.756295 370A 2.764096 371A 2.783654 372A 2.785345 373A 2.789000 374A 2.791090 375A 2.811051 376A 2.818995 377A 2.819486 378A 2.821829 379A 2.824017 380A 2.825768 381A 2.826506 382A 2.839744 383A 2.853020 384A 2.867936 385A 2.878989 386A 2.886393 387A 2.888895 388A 2.898693 389A 2.906630 390A 2.913891 391A 2.919356 392A 2.941559 393A 2.950043 394A 2.991062 395A 2.992309 396A 2.996793 397A 3.001566 398A 3.035572 399A 3.053772 400A 3.056654 401A 3.056812 402A 3.067814 403A 3.077400 404A 3.126753 405A 3.129592 406A 3.160405 407A 3.188299 408A 3.201493 409A 3.206863 410A 3.289314 411A 3.290548 412A 3.292071 413A 3.302335 414A 3.327027 415A 3.366122 416A 3.430169 417A 3.433768 418A 3.442462 419A 3.478061 420A 3.489466 421A 3.489576 422A 3.494446 423A 3.500622 424A 3.511714 425A 3.533134 426A 3.558712 427A 3.561104 428A 3.588778 429A 3.591298 430A 3.626739 431A 3.651607 432A 3.692002 433A 3.713507 434A 3.747388 435A 3.752438 436A 3.763268 437A 3.765652 438A 3.788866 439A 3.806353 440A 3.807940 441A 4.129492 442A 4.130049 443A 4.137713 444A 4.141166 445A 4.279886 446A 4.283534 447A 4.302969 448A 4.336030 449A 4.352209 450A 4.355400 451A 4.386624 452A 4.518565 453A 4.756726 454A 4.923822 455A 4.932146 456A 4.933547 457A 4.953794 458A 4.956616 459A 23.526904 460A 23.667656 461A 23.819315 462A 23.907406 463A 23.943103 464A 23.956303 465A 24.003765 466A 24.040161 467A 24.043669 468A 24.083019 469A 24.105834 470A 24.110588 471A 24.200542 472A 24.220694 473A 24.224592 474A 24.234509 475A 24.235521 476A 24.237685 477A 24.255623 478A 24.267748 479A 24.303542 480A 24.303875 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04151554865985 => Energetics <= Nuclear Repulsion Energy = 1489.8346109877127219 One-Electron Energy = -4120.4299816920774902 Two-Electron Energy = 1884.8099482880065807 DFT Exchange-Correlation Energy = -101.2560931323014586 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415155486593903 UHF NO Occupations: HONO-2 : 72 A 1.9981251 HONO-1 : 73 A 1.9975689 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024311 LUNO+1 : 76 A 0.0018749 LUNO+2 : 77 A 0.0008412 LUNO+3 : 78 A 0.0005902 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.2559 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0001 Z: -0.2334 Dipole Moment: [e a0] X: -0.0000 Y: 0.0001 Z: 0.0225 Total: 0.0225 Dipole Moment: [D] X: -0.0000 Y: 0.0002 Z: 0.0573 Total: 0.0573 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:12:49 2022 Module time: user time = 4857.27 seconds = 80.95 minutes system time = 174.32 seconds = 2.91 minutes total time = 263 seconds = 4.38 minutes Total time: user time = 57198.73 seconds = 953.31 minutes system time = 1955.18 seconds = 32.59 minutes total time = 3143 seconds = 52.38 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:12:49 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710510502518 6.147414586090 0.061265694534 12.000000000000 C 0.706262572813 6.147904554808 0.060176996145 12.000000000000 C -0.706258484345 -6.147910463107 0.063244756729 12.000000000000 C 0.710514592393 -6.147418233931 0.062094514657 12.000000000000 C -1.399862958985 4.955582903904 0.025032770233 12.000000000000 C 1.396434815325 4.956554478656 0.024111116389 12.000000000000 C -1.396433513999 -4.956552082774 0.026811292637 12.000000000000 C 1.399864791393 -4.955581606988 0.025749077702 12.000000000000 C -1.401745390658 2.472476965202 -0.027195325908 12.000000000000 C 1.400032170157 2.473451589360 -0.027688875924 12.000000000000 C -1.400034051351 -2.473449727093 -0.026385747059 12.000000000000 C 1.401743095983 -2.472476617882 -0.026975420217 12.000000000000 C -1.403038871108 -0.000488036841 -0.045420071924 12.000000000000 C 1.403035456839 0.000487703169 -0.045661045310 12.000000000000 C -0.725704018727 3.701395123986 -0.002886071424 12.000000000000 C 0.723144517675 3.701895705827 -0.003337561975 12.000000000000 C -0.723144243921 -3.701895025819 -0.001605123111 12.000000000000 C 0.725704210888 -3.701389983061 -0.002116292662 12.000000000000 C -0.731148820121 1.235463836330 -0.040722652861 12.000000000000 C 0.730291926595 1.235970519586 -0.040744282712 12.000000000000 C -0.730294466233 -1.235971006384 -0.040313585405 12.000000000000 C 0.731146177875 -1.235462954663 -0.040359465322 12.000000000000 H -1.250222114450 7.089639871280 0.088220386363 1.007825032230 H 1.245324140435 7.090503104938 0.086768190400 1.007825032230 H -1.245318148895 -7.090518669714 0.090099084562 1.007825032230 H 1.250227171631 -7.089658348126 0.088534426586 1.007825032230 H -2.486801805840 4.954314555540 0.024841488712 1.007825032230 H 2.483375967047 4.956048694658 0.024058813723 1.007825032230 H -2.483374715302 -4.956035095238 0.026398155384 1.007825032230 H 2.486803541749 -4.954321296541 0.025365026470 1.007825032230 H -2.489223844054 2.473673218602 -0.024272091278 1.007825032230 H 2.487511171906 2.475409604290 -0.025558156972 1.007825032230 H -2.487511688512 -2.475400001103 -0.023434455050 1.007825032230 H 2.489223135458 -2.473682150108 -0.024892131751 1.007825032230 H -2.490306254044 -0.000864702758 -0.040995712276 1.007825032230 H 2.490305278623 0.000864681389 -0.042165372111 1.007825032230 Nuclear repulsion = 1489.834610987712722 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740546 Total Blocks = 5422 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000164549135 0.000202669101 0.000356857520 2 -0.000159842421 0.000192338819 0.000188198974 3 0.000166474064 -0.000207767511 0.000364437903 4 -0.000166924125 -0.000199502636 0.000198870794 5 -0.000178065350 -0.000115148060 -0.000514310409 6 0.000174666972 -0.000113586140 -0.000488119993 7 -0.000180507003 0.000112972091 -0.000487371826 8 0.000183301451 0.000118953797 -0.000463848327 9 -0.000045919498 -0.000099688618 -0.000250005538 10 0.000045276653 -0.000096837545 -0.000237141812 11 -0.000046225120 0.000100126033 -0.000256924929 12 0.000047788244 0.000102898573 -0.000245097568 13 0.000005515222 -0.000000311991 -0.000028144061 14 -0.000004473458 0.000002316668 -0.000012536417 15 0.000121483503 -0.000104540737 0.000363183236 16 -0.000118796343 -0.000106016937 0.000307292258 17 0.000122664671 0.000109472393 0.000352407428 18 -0.000122899174 0.000107828928 0.000298616999 19 0.000062717605 -0.000061349677 -0.000071521137 20 -0.000061300977 -0.000061044232 -0.000003628944 21 0.000063055926 0.000064800924 -0.000067811334 22 -0.000062737941 0.000061107039 0.000000771094 23 -0.000055241954 0.000229337298 0.000045530233 24 0.000050229964 0.000224815538 0.000042503155 25 -0.000056479813 -0.000233787151 0.000033378655 26 0.000051851673 -0.000231043684 0.000030723361 27 0.000020359596 -0.000013260059 0.000016568332 28 -0.000019111622 -0.000013620579 0.000065363168 29 0.000019351009 0.000013624303 0.000007172164 30 -0.000020172253 0.000014653790 0.000055455528 31 0.000022905590 -0.000003601609 0.000071239432 32 -0.000022933544 -0.000003723073 0.000055997908 33 0.000022939028 0.000003151608 0.000071546359 34 -0.000023089266 0.000003831483 0.000055987342 35 0.000022519495 -0.000000181023 0.000083617393 36 -0.000022968365 0.000000112816 0.000056451960 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:13:40 2022 Module time: user time = 775.12 seconds = 12.92 minutes system time = 21.51 seconds = 0.36 minutes total time = 51 seconds = 0.85 minutes Total time: user time = 57973.91 seconds = 966.23 minutes system time = 1976.69 seconds = 32.94 minutes total time = 3194 seconds = 53.23 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3426702590 11.6169299474 0.1157753836 C 1.3346428353 11.6178558540 0.1137180418 C -1.3346351092 -11.6178670191 0.1195152691 C 1.3426779878 -11.6169368408 0.1173416266 C -2.6453576057 9.3646944804 0.0473050799 C 2.6388793530 9.3665304906 0.0455634066 C -2.6388768939 -9.3665259630 0.0506660002 C 2.6453610684 -9.3646920296 0.0486587048 C -2.6489148860 4.6723043157 -0.0513917179 C 2.6456773684 4.6741460885 -0.0523243922 C -2.6456809234 -4.6741425693 -0.0498618356 C 2.6489105497 -4.6723036594 -0.0509761563 C -2.6513592098 -0.0009222560 -0.0858314965 C 2.6513527577 0.0009216254 -0.0862868702 C -1.3713818435 6.9946230664 -0.0054538846 C 1.3665450875 6.9955690290 -0.0063070781 C -1.3665445702 -6.9955677440 -0.0030332431 C 1.3713822067 -6.9946133515 -0.0039992135 C -1.3816710270 2.3346882886 -0.0769546610 C 1.3800517329 2.3356457812 -0.0769955355 C -1.3800565321 -2.3356467011 -0.0761816356 C 1.3816660339 -2.3346866225 -0.0762683360 H -2.3625773923 13.3974776848 0.1667123689 H 2.3533215628 13.3991089600 0.1639681163 H -2.3533102405 -13.3991383732 0.1702625940 H 2.3625869490 -13.3975126010 0.1673058189 H -4.6993743413 9.3622976493 0.0469436102 H 4.6929004443 9.3655746973 0.0454645688 H -4.6928980788 -9.3655489982 0.0498852839 H 4.6993776217 -9.3623103880 0.0479329532 H -4.7039513302 4.6745649070 -0.0458676050 H 4.7007148489 4.6778462004 -0.0482979169 H -4.7007158252 -4.6778280530 -0.0442847019 H 4.7039499912 -4.6745817851 -0.0470393117 H -4.7059967887 -0.0016340514 -0.0774706685 H 4.7059949454 0.0016340110 -0.0796810053 0.0001645491 0.0002026691 0.0003568575 -0.0001598424 0.0001923388 0.0001881990 0.0001664741 -0.0002077675 0.0003644379 -0.0001669241 -0.0001995026 0.0001988708 -0.0001780654 -0.0001151481 -0.0005143104 0.0001746670 -0.0001135861 -0.0004881200 -0.0001805070 0.0001129721 -0.0004873718 0.0001833015 0.0001189538 -0.0004638483 -0.0000459195 -0.0000996886 -0.0002500055 0.0000452767 -0.0000968375 -0.0002371418 -0.0000462251 0.0001001260 -0.0002569249 0.0000477882 0.0001028986 -0.0002450976 0.0000055152 -0.0000003120 -0.0000281441 -0.0000044735 0.0000023167 -0.0000125364 0.0001214835 -0.0001045407 0.0003631832 -0.0001187963 -0.0001060169 0.0003072923 0.0001226647 0.0001094724 0.0003524074 -0.0001228992 0.0001078289 0.0002986170 0.0000627176 -0.0000613497 -0.0000715211 -0.0000613010 -0.0000610442 -0.0000036289 0.0000630559 0.0000648009 -0.0000678113 -0.0000627379 0.0000611070 0.0000007711 -0.0000552420 0.0002293373 0.0000455302 0.0000502300 0.0002248155 0.0000425032 -0.0000564798 -0.0002337872 0.0000333787 0.0000518517 -0.0002310437 0.0000307234 0.0000203596 -0.0000132601 0.0000165683 -0.0000191116 -0.0000136206 0.0000653632 0.0000193510 0.0000136243 0.0000071722 -0.0000201723 0.0000146538 0.0000554555 0.0000229056 -0.0000036016 0.0000712394 -0.0000229335 -0.0000037231 0.0000559979 0.0000229390 0.0000031516 0.0000715464 -0.0000230893 0.0000038315 0.0000559873 0.0000225195 -0.0000001810 0.0000836174 -0.0000229684 0.0000001128 0.0000564520 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.342670 -0.710510 R(1,Y) = 11.616930 6.147415 R(1,Z) = 0.115775 0.061266 R(2,X) = 1.334643 0.706263 R(2,Y) = 11.617856 6.147905 R(2,Z) = 0.113718 0.060177 R(3,X) = -1.334635 -0.706258 R(3,Y) = -11.617867 -6.147910 R(3,Z) = 0.119515 0.063245 R(4,X) = 1.342678 0.710515 R(4,Y) = -11.616937 -6.147418 R(4,Z) = 0.117342 0.062095 R(5,X) = -2.645358 -1.399863 R(5,Y) = 9.364694 4.955583 R(5,Z) = 0.047305 0.025033 R(6,X) = 2.638879 1.396435 R(6,Y) = 9.366530 4.956554 R(6,Z) = 0.045563 0.024111 R(7,X) = -2.638877 -1.396434 R(7,Y) = -9.366526 -4.956552 R(7,Z) = 0.050666 0.026811 R(8,X) = 2.645361 1.399865 R(8,Y) = -9.364692 -4.955582 R(8,Z) = 0.048659 0.025749 R(9,X) = -2.648915 -1.401745 R(9,Y) = 4.672304 2.472477 R(9,Z) = -0.051392 -0.027195 R(10,X) = 2.645677 1.400032 R(10,Y) = 4.674146 2.473452 R(10,Z) = -0.052324 -0.027689 R(11,X) = -2.645681 -1.400034 R(11,Y) = -4.674143 -2.473450 R(11,Z) = -0.049862 -0.026386 R(12,X) = 2.648911 1.401743 R(12,Y) = -4.672304 -2.472477 R(12,Z) = -0.050976 -0.026975 R(13,X) = -2.651359 -1.403039 R(13,Y) = -0.000922 -0.000488 R(13,Z) = -0.085831 -0.045420 R(14,X) = 2.651353 1.403035 R(14,Y) = 0.000922 0.000488 R(14,Z) = -0.086287 -0.045661 R(15,X) = -1.371382 -0.725704 R(15,Y) = 6.994623 3.701395 R(15,Z) = -0.005454 -0.002886 R(16,X) = 1.366545 0.723145 R(16,Y) = 6.995569 3.701896 R(16,Z) = -0.006307 -0.003338 R(17,X) = -1.366545 -0.723144 R(17,Y) = -6.995568 -3.701895 R(17,Z) = -0.003033 -0.001605 R(18,X) = 1.371382 0.725704 R(18,Y) = -6.994613 -3.701390 R(18,Z) = -0.003999 -0.002116 R(19,X) = -1.381671 -0.731149 R(19,Y) = 2.334688 1.235464 R(19,Z) = -0.076955 -0.040723 R(20,X) = 1.380052 0.730292 R(20,Y) = 2.335646 1.235971 R(20,Z) = -0.076996 -0.040744 R(21,X) = -1.380057 -0.730294 R(21,Y) = -2.335647 -1.235971 R(21,Z) = -0.076182 -0.040314 R(22,X) = 1.381666 0.731146 R(22,Y) = -2.334687 -1.235463 R(22,Z) = -0.076268 -0.040359 R(23,X) = -2.362577 -1.250222 R(23,Y) = 13.397478 7.089640 R(23,Z) = 0.166712 0.088220 R(24,X) = 2.353322 1.245324 R(24,Y) = 13.399109 7.090503 R(24,Z) = 0.163968 0.086768 R(25,X) = -2.353310 -1.245318 R(25,Y) = -13.399138 -7.090519 R(25,Z) = 0.170263 0.090099 R(26,X) = 2.362587 1.250227 R(26,Y) = -13.397513 -7.089658 R(26,Z) = 0.167306 0.088534 R(27,X) = -4.699374 -2.486802 R(27,Y) = 9.362298 4.954315 R(27,Z) = 0.046944 0.024841 R(28,X) = 4.692900 2.483376 R(28,Y) = 9.365575 4.956049 R(28,Z) = 0.045465 0.024059 R(29,X) = -4.692898 -2.483375 R(29,Y) = -9.365549 -4.956035 R(29,Z) = 0.049885 0.026398 R(30,X) = 4.699378 2.486804 R(30,Y) = -9.362310 -4.954321 R(30,Z) = 0.047933 0.025365 R(31,X) = -4.703951 -2.489224 R(31,Y) = 4.674565 2.473673 R(31,Z) = -0.045868 -0.024272 R(32,X) = 4.700715 2.487511 R(32,Y) = 4.677846 2.475410 R(32,Z) = -0.048298 -0.025558 R(33,X) = -4.700716 -2.487512 R(33,Y) = -4.677828 -2.475400 R(33,Z) = -0.044285 -0.023434 R(34,X) = 4.703950 2.489223 R(34,Y) = -4.674582 -2.473682 R(34,Z) = -0.047039 -0.024892 R(35,X) = -4.705997 -2.490306 R(35,Y) = -0.001634 -0.000865 R(35,Z) = -0.077471 -0.040996 R(36,X) = 4.705995 2.490305 R(36,Y) = 0.001634 0.000865 R(36,Z) = -0.079681 -0.042165 Current energy : -847.0415155487 Energy change for the previous step: Projected : 0.0002373476 Actual : 0.0000519996 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 7 6 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.40287 Projected energy change by RFO approximation: 0.0008148142 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.710510 -0.001356 -0.001477 -0.711987 2 R(1,Y) = 6.147415 -0.001670 -0.000384 6.147030 3 R(1,Z) = 0.061266 -0.002940 -0.052724 0.008542 4 R(2,X) = 0.706263 0.001317 -0.001552 0.704711 5 R(2,Y) = 6.147905 -0.001585 -0.000032 6.147872 6 R(2,Z) = 0.060177 -0.001551 -0.055479 0.004698 7 R(3,X) = -0.706258 -0.001372 0.001552 -0.704707 8 R(3,Y) = -6.147910 0.001712 0.000042 -6.147869 9 R(3,Z) = 0.063245 -0.003003 -0.032045 0.031200 10 R(4,X) = 0.710515 0.001375 0.001477 0.711991 11 R(4,Y) = -6.147418 0.001644 0.000387 -6.147031 12 R(4,Z) = 0.062095 -0.001638 -0.034749 0.027345 13 R(5,X) = -1.399863 0.001467 -0.001190 -1.401053 14 R(5,Y) = 4.955583 0.000949 -0.000476 4.955107 15 R(5,Z) = 0.025033 0.004237 -0.018186 0.006846 16 R(6,X) = 1.396435 -0.001439 -0.001253 1.395182 17 R(6,Y) = 4.956554 0.000936 0.000219 4.956773 18 R(6,Z) = 0.024111 0.004021 -0.023506 0.000605 19 R(7,X) = -1.396434 0.001487 0.001255 -1.395179 20 R(7,Y) = -4.956552 -0.000931 -0.000218 -4.956770 21 R(7,Z) = 0.026811 0.004015 -0.003264 0.023547 22 R(8,X) = 1.399865 -0.001510 0.001192 1.401057 23 R(8,Y) = -4.955582 -0.000980 0.000473 -4.955109 24 R(8,Z) = 0.025749 0.003822 -0.008459 0.017290 25 R(9,X) = -1.401745 0.000378 -0.000542 -1.402287 26 R(9,Y) = 2.472477 0.000821 -0.000387 2.472090 27 R(9,Z) = -0.027195 0.002060 0.026178 -0.001017 28 R(10,X) = 1.400032 -0.000373 -0.000676 1.399357 29 R(10,Y) = 2.473452 0.000798 0.000310 2.473761 30 R(10,Z) = -0.027689 0.001954 0.021687 -0.006002 31 R(11,X) = -1.400034 0.000381 0.000679 -1.399355 32 R(11,Y) = -2.473450 -0.000825 -0.000313 -2.473763 33 R(11,Z) = -0.026386 0.002117 0.032787 0.006401 34 R(12,X) = 1.401743 -0.000394 0.000546 1.402289 35 R(12,Y) = -2.472477 -0.000848 0.000383 -2.472094 36 R(12,Z) = -0.026975 0.002019 0.028381 0.001406 37 R(13,X) = -1.403039 -0.000045 0.000092 -1.402947 38 R(13,Y) = -0.000488 0.000003 -0.000351 -0.000839 39 R(13,Z) = -0.045420 0.000232 0.043006 -0.002414 40 R(14,X) = 1.403035 0.000037 -0.000088 1.402947 41 R(14,Y) = 0.000488 -0.000019 0.000348 0.000835 42 R(14,Z) = -0.045661 0.000103 0.038897 -0.006764 43 R(15,X) = -0.725704 -0.001001 -0.000897 -0.726601 44 R(15,Y) = 3.701395 0.000861 -0.000254 3.701141 45 R(15,Z) = -0.002886 -0.002992 0.003670 0.000784 46 R(16,X) = 0.723145 0.000979 -0.000926 0.722219 47 R(16,Y) = 3.701896 0.000873 0.000106 3.702002 48 R(16,Z) = -0.003338 -0.002532 0.000917 -0.002421 49 R(17,X) = -0.723144 -0.001011 0.000928 -0.722216 50 R(17,Y) = -3.701895 -0.000902 -0.000107 -3.702002 51 R(17,Z) = -0.001605 -0.002903 0.014556 0.012951 52 R(18,X) = 0.725704 0.001013 0.000899 0.726604 53 R(18,Y) = -3.701390 -0.000888 0.000247 -3.701142 54 R(18,Z) = -0.002116 -0.002460 0.011856 0.009740 55 R(19,X) = -0.731149 -0.000517 -0.000294 -0.731443 56 R(19,Y) = 1.235464 0.000505 -0.000199 1.235265 57 R(19,Z) = -0.040723 0.000589 0.037080 -0.003643 58 R(20,X) = 0.730292 0.000505 -0.000311 0.729981 59 R(20,Y) = 1.235971 0.000503 0.000163 1.236133 60 R(20,Z) = -0.040744 0.000030 0.034604 -0.006140 61 R(21,X) = -0.730294 -0.000520 0.000315 -0.729980 62 R(21,Y) = -1.235971 -0.000534 -0.000166 -1.236137 63 R(21,Z) = -0.040314 0.000559 0.040412 0.000099 64 R(22,X) = 0.731146 0.000517 0.000298 0.731444 65 R(22,Y) = -1.235463 -0.000503 0.000194 -1.235268 66 R(22,Z) = -0.040359 -0.000006 0.037959 -0.002401 67 R(23,X) = -1.250222 0.000455 -0.001795 -1.252017 68 R(23,Y) = 7.089640 -0.001889 -0.000624 7.089016 69 R(23,Z) = 0.088220 -0.000375 -0.075441 0.012779 70 R(24,X) = 1.245324 -0.000414 -0.001698 1.243626 71 R(24,Y) = 7.090503 -0.001852 -0.000011 7.090492 72 R(24,Z) = 0.086768 -0.000350 -0.080306 0.006462 73 R(25,X) = -1.245318 0.000465 0.001697 -1.243621 74 R(25,Y) = -7.090519 0.001926 0.000030 -7.090488 75 R(25,Z) = 0.090099 -0.000275 -0.050116 0.039983 76 R(26,X) = 1.250227 -0.000427 0.001795 1.252022 77 R(26,Y) = -7.089658 0.001904 0.000639 -7.089020 78 R(26,Z) = 0.088534 -0.000253 -0.054890 0.033645 79 R(27,X) = -2.486802 -0.000168 -0.001128 -2.487930 80 R(27,Y) = 4.954315 0.000109 -0.000550 4.953764 81 R(27,Z) = 0.024841 -0.000137 -0.015842 0.009000 82 R(28,X) = 2.483376 0.000157 -0.001313 2.482062 83 R(28,Y) = 4.956049 0.000112 0.000675 4.956724 84 R(28,Z) = 0.024059 -0.000539 -0.024975 -0.000916 85 R(29,X) = -2.483375 -0.000159 0.001315 -2.482059 86 R(29,Y) = -4.956035 -0.000112 -0.000684 -4.956719 87 R(29,Z) = 0.026398 -0.000059 -0.000858 0.025540 88 R(30,X) = 2.486804 0.000166 0.001130 2.487933 89 R(30,Y) = -4.954321 -0.000121 0.000552 -4.953769 90 R(30,Z) = 0.025365 -0.000457 -0.009768 0.015597 91 R(31,X) = -2.489224 -0.000189 -0.000478 -2.489702 92 R(31,Y) = 2.473673 0.000030 -0.000505 2.473168 93 R(31,Z) = -0.024272 -0.000587 0.025070 0.000798 94 R(32,X) = 2.487511 0.000189 -0.000741 2.486770 95 R(32,Y) = 2.475410 0.000031 0.000725 2.476135 96 R(32,Z) = -0.025558 -0.000461 0.017978 -0.007580 97 R(33,X) = -2.487512 -0.000189 0.000743 -2.486768 98 R(33,Y) = -2.475400 -0.000026 -0.000735 -2.476135 99 R(33,Z) = -0.023434 -0.000589 0.031495 0.008061 100 R(34,X) = 2.489223 0.000190 0.000480 2.489704 101 R(34,Y) = -2.473682 -0.000032 0.000508 -2.473174 102 R(34,Z) = -0.024892 -0.000461 0.024558 -0.000334 103 R(35,X) = -2.490306 -0.000186 0.000154 -2.490152 104 R(35,Y) = -0.000865 0.000001 -0.000622 -0.001487 105 R(35,Z) = -0.040996 -0.000689 0.040153 -0.000843 106 R(36,X) = 2.490305 0.000189 -0.000152 2.490153 107 R(36,Y) = 0.000865 -0.000001 0.000618 0.001483 108 R(36,Z) = -0.042165 -0.000465 0.033764 -0.008401 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 8 -847.04151555 5.20e-05 5.14e-04 1.64e-04 o 1.52e-01 3.88e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7119873803 6.1470300649 0.0085415095 C 0.7047107138 6.1478724416 0.0046980263 C -0.7047065225 -6.1478686640 0.0312000393 C 0.7119914499 -6.1470314600 0.0273454491 C -1.4010533366 4.9551066570 0.0068464156 C 1.3951817102 4.9567730984 0.0006049405 C -1.3951785661 -4.9567701482 0.0235471371 C 1.4010568508 -4.9551089039 0.0172903249 C -1.4022874782 2.4720901157 -0.0010170550 C 1.3993566235 2.4737612485 -0.0060023734 C -1.3993552760 -2.4737630208 0.0064009954 C 1.4022891419 -2.4720935213 0.0014060629 C -1.4029469257 -0.0008391620 -0.0024142456 C 1.4029474574 0.0008354456 -0.0067639617 C -0.7266009768 3.7011406296 0.0007837756 C 0.7222187641 3.7020016595 -0.0024210114 C -0.7222159652 -3.7020020859 0.0129513613 C 0.7266036638 -3.7011424740 0.0097395452 C -0.7314432182 1.2352651176 -0.0036431342 C 0.7299806203 1.2361334387 -0.0061403037 C -0.7299795872 -1.2361368135 0.0000989089 C 0.7314442552 -1.2352684867 -0.0024007240 H -1.2520169562 7.0890156984 0.0127792957 H 1.2436263196 7.0904921660 0.0064623233 H -1.2436210099 -7.0904883004 0.0399826103 H 1.2520223158 -7.0890195005 0.0336446709 H -2.4879295162 4.9537640646 0.0089999255 H 2.4820624896 4.9567238428 -0.0009159484 H -2.4820592241 -4.9567188572 0.0255404327 H 2.4879330885 -4.9537692819 0.0155965835 H -2.4897018179 2.4731682641 0.0007979012 H 2.4867698639 2.4761349695 -0.0075803616 H -2.4867684010 -2.4761349055 0.0080609659 H 2.4897036082 -2.4731738643 -0.0003338820 H -2.4901520949 -0.0014865032 -0.0008431687 H 2.4901528221 0.0014827957 -0.0084011815 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.711988583599 6.147030762777 0.002850740312 C 0.704709516013 6.147873139488 -0.000992742964 C -0.704707725790 -6.147868014453 0.025509270131 C 0.711990252177 -6.147030810440 0.021654679942 C -1.401054542656 4.955107350216 0.001155646424 C 1.395180515167 4.956773791639 -0.005085828740 C -1.395179772084 -4.956769494023 0.017856367955 C 1.401055655819 -4.955108249672 0.011599555751 C -1.402288684209 2.472090799175 -0.006707824250 C 1.399355428523 2.473761931934 -0.011693142633 C -1.399356481982 -2.473762356859 0.000710226224 C 1.402287946895 -2.472092857286 -0.004284706381 C -1.402948131733 -0.000838488333 -0.008105014822 C 1.402946262434 0.000836119278 -0.012454730950 C -0.726602180205 3.701141317808 -0.004906993657 C 0.722217566379 3.702002347744 -0.008111780624 C -0.722217168549 -3.702001426745 0.007260592089 C 0.726602466174 -3.701141814861 0.004048775963 C -0.731444421551 1.235265796214 -0.009333903437 C 0.729979422689 1.236134117238 -0.011831072978 C -0.729980790551 -1.236136144698 -0.005591860378 C 0.731443057569 -1.235267817824 -0.008091493303 H -1.252018161678 7.089016400010 0.007088526468 H 1.243625124008 7.090492867623 0.000771554026 H -1.243622215285 -7.090487654513 0.034291841254 H 1.252021120242 -7.089018854609 0.027953901807 H -2.487930726478 4.953764757744 0.003309156304 H 2.482061298819 4.956724535954 -0.006606717642 H -2.482060434332 -4.956718203007 0.019849663543 H 2.487931897706 -4.953768627669 0.009905814283 H -2.489703028234 2.473168947548 -0.004892868027 H 2.486768673171 2.476135652937 -0.013271130894 H -2.486769611304 -2.476134241534 0.002370196654 H 2.489702417454 -2.473173200327 -0.006024651223 H -2.490153305205 -0.001485829503 -0.006533937933 H 2.490151631332 0.001483469372 -0.014091950755 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:13:40 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.711988583599 6.147030762777 0.002850740312 12.000000000000 C 0.704709516013 6.147873139488 -0.000992742964 12.000000000000 C -0.704707725790 -6.147868014453 0.025509270131 12.000000000000 C 0.711990252177 -6.147030810440 0.021654679942 12.000000000000 C -1.401054542656 4.955107350216 0.001155646424 12.000000000000 C 1.395180515167 4.956773791639 -0.005085828740 12.000000000000 C -1.395179772084 -4.956769494023 0.017856367955 12.000000000000 C 1.401055655819 -4.955108249672 0.011599555751 12.000000000000 C -1.402288684209 2.472090799175 -0.006707824250 12.000000000000 C 1.399355428523 2.473761931934 -0.011693142633 12.000000000000 C -1.399356481982 -2.473762356859 0.000710226224 12.000000000000 C 1.402287946895 -2.472092857286 -0.004284706381 12.000000000000 C -1.402948131733 -0.000838488333 -0.008105014822 12.000000000000 C 1.402946262434 0.000836119278 -0.012454730950 12.000000000000 C -0.726602180205 3.701141317808 -0.004906993657 12.000000000000 C 0.722217566379 3.702002347744 -0.008111780624 12.000000000000 C -0.722217168549 -3.702001426745 0.007260592089 12.000000000000 C 0.726602466174 -3.701141814861 0.004048775963 12.000000000000 C -0.731444421551 1.235265796214 -0.009333903437 12.000000000000 C 0.729979422689 1.236134117238 -0.011831072978 12.000000000000 C -0.729980790551 -1.236136144698 -0.005591860378 12.000000000000 C 0.731443057569 -1.235267817824 -0.008091493303 12.000000000000 H -1.252018161678 7.089016400010 0.007088526468 1.007825032230 H 1.243625124008 7.090492867623 0.000771554026 1.007825032230 H -1.243622215285 -7.090487654513 0.034291841254 1.007825032230 H 1.252021120242 -7.089018854609 0.027953901807 1.007825032230 H -2.487930726478 4.953764757744 0.003309156304 1.007825032230 H 2.482061298819 4.956724535954 -0.006606717642 1.007825032230 H -2.482060434332 -4.956718203007 0.019849663543 1.007825032230 H 2.487931897706 -4.953768627669 0.009905814283 1.007825032230 H -2.489703028234 2.473168947548 -0.004892868027 1.007825032230 H 2.486768673171 2.476135652937 -0.013271130894 1.007825032230 H -2.486769611304 -2.476134241534 0.002370196654 1.007825032230 H 2.489702417454 -2.473173200327 -0.006024651223 1.007825032230 H -2.490153305205 -0.001485829503 -0.006533937933 1.007825032230 H 2.490151631332 0.001483469372 -0.014091950755 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1334.13124 B = 116.34576 C = 107.01427 [MHz] Nuclear repulsion = 1490.015325997722130 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740538 Total Blocks = 5456 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3322959672E-05. Reciprocal condition number of the overlap matrix is 6.3694325006E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04191849239396 -8.47042e+02 1.90152e-04 @DF-UKS iter 1: -847.04153425045297 3.84242e-04 1.10604e-05 DIIS @DF-UKS iter 2: -847.04155907421500 -2.48238e-05 6.81148e-06 DIIS @DF-UKS iter 3: -847.04156134082041 -2.26661e-06 5.17396e-06 DIIS @DF-UKS iter 4: -847.04156493672963 -3.59591e-06 1.96481e-06 DIIS @DF-UKS iter 5: -847.04156547308912 -5.36359e-07 6.36238e-07 DIIS @DF-UKS iter 6: -847.04156552135555 -4.82664e-08 1.82895e-07 DIIS @DF-UKS iter 7: -847.04156552540235 -4.04680e-09 5.98970e-08 DIIS @DF-UKS iter 8: -847.04156552577570 -3.73348e-10 2.95863e-08 DIIS @DF-UKS iter 9: -847.04156552586755 -9.18590e-11 1.37657e-08 DIIS @DF-UKS iter 10: -847.04156552589211 -2.45564e-11 5.50034e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000788427 ; deviation = 7.884e-05 Nbeta = 73.0000581710 ; deviation = 5.817e-05 Ntotal = 147.0001370137 ; deviation = 1.370e-04 @Spin Contamination Metric: 1.396337610E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639633761E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056236 2A -10.056233 3A -10.055874 4A -10.055870 5A -10.055458 6A -10.055453 7A -10.055030 8A -10.055026 9A -10.053948 10A -10.053944 11A -10.053925 12A -10.053921 13A -10.053781 14A -10.053768 15A -10.053438 16A -10.053435 17A -10.038783 18A -10.038781 19A -10.038773 20A -10.038771 21A -10.032484 22A -10.032474 23A -0.756826 24A -0.747745 25A -0.724689 26A -0.693965 27A -0.661434 28A -0.654462 29A -0.651295 30A -0.628580 31A -0.613670 32A -0.598100 33A -0.557517 34A -0.547229 35A -0.498285 36A -0.494948 37A -0.478718 38A -0.469682 39A -0.463317 40A -0.451567 41A -0.398782 42A -0.396877 43A -0.396037 44A -0.366665 45A -0.358963 46A -0.345950 47A -0.328040 48A -0.326621 49A -0.323766 50A -0.313453 51A -0.303321 52A -0.296304 53A -0.288568 54A -0.281551 55A -0.281158 56A -0.277082 57A -0.275970 58A -0.269114 59A -0.254548 60A -0.241546 61A -0.239529 62A -0.228192 63A -0.211011 64A -0.209649 65A -0.204869 66A -0.195853 67A -0.185136 68A -0.169736 69A -0.160607 70A -0.140579 71A -0.117843 72A -0.101237 73A -0.052542 74A -0.006741 Alpha Virtual: 75A 0.071191 76A 0.102208 77A 0.117615 78A 0.139043 79A 0.146207 80A 0.146222 81A 0.146835 82A 0.158064 83A 0.161428 84A 0.165600 85A 0.178702 86A 0.183142 87A 0.185693 88A 0.198061 89A 0.198759 90A 0.206157 91A 0.213623 92A 0.220841 93A 0.242437 94A 0.261410 95A 0.265088 96A 0.290321 97A 0.306803 98A 0.311905 99A 0.323963 100A 0.351349 101A 0.351544 102A 0.368560 103A 0.370736 104A 0.379271 105A 0.385769 106A 0.391183 107A 0.401549 108A 0.407329 109A 0.411027 110A 0.413369 111A 0.420906 112A 0.426743 113A 0.443200 114A 0.452191 115A 0.464308 116A 0.483248 117A 0.489495 118A 0.492672 119A 0.496586 120A 0.497730 121A 0.500874 122A 0.504769 123A 0.512548 124A 0.514748 125A 0.516512 126A 0.519720 127A 0.523631 128A 0.528117 129A 0.538364 130A 0.538658 131A 0.538727 132A 0.540630 133A 0.543345 134A 0.543452 135A 0.555249 136A 0.566994 137A 0.568815 138A 0.571742 139A 0.578173 140A 0.580230 141A 0.582669 142A 0.587562 143A 0.595726 144A 0.600207 145A 0.601844 146A 0.603572 147A 0.605356 148A 0.608176 149A 0.610183 150A 0.611018 151A 0.627209 152A 0.636039 153A 0.637990 154A 0.641115 155A 0.653870 156A 0.655885 157A 0.676185 158A 0.696104 159A 0.699645 160A 0.705417 161A 0.710331 162A 0.721361 163A 0.722797 164A 0.725261 165A 0.731660 166A 0.738956 167A 0.740932 168A 0.742324 169A 0.743921 170A 0.743972 171A 0.763396 172A 0.766876 173A 0.776978 174A 0.781193 175A 0.797849 176A 0.799686 177A 0.800909 178A 0.824146 179A 0.831652 180A 0.838996 181A 0.840403 182A 0.842280 183A 0.846387 184A 0.880641 185A 0.883420 186A 0.886204 187A 0.895758 188A 0.902720 189A 0.911634 190A 0.916239 191A 0.917804 192A 0.928718 193A 0.929215 194A 0.952432 195A 0.953573 196A 0.966089 197A 0.969150 198A 0.970865 199A 1.001953 200A 1.017451 201A 1.022116 202A 1.035223 203A 1.046625 204A 1.053637 205A 1.073183 206A 1.079246 207A 1.084375 208A 1.089191 209A 1.089920 210A 1.090112 211A 1.115642 212A 1.127395 213A 1.136944 214A 1.151523 215A 1.152818 216A 1.157339 217A 1.163789 218A 1.176705 219A 1.180538 220A 1.185358 221A 1.187319 222A 1.200210 223A 1.200447 224A 1.200961 225A 1.209474 226A 1.224717 227A 1.227238 228A 1.246885 229A 1.250229 230A 1.253009 231A 1.257505 232A 1.269431 233A 1.281486 234A 1.302517 235A 1.307595 236A 1.319377 237A 1.335854 238A 1.357740 239A 1.358228 240A 1.398882 241A 1.398964 242A 1.429632 243A 1.447950 244A 1.458393 245A 1.466705 246A 1.492789 247A 1.522643 248A 1.528254 249A 1.528747 250A 1.533162 251A 1.553656 252A 1.559454 253A 1.561762 254A 1.573528 255A 1.581956 256A 1.587627 257A 1.600548 258A 1.609954 259A 1.624755 260A 1.628758 261A 1.635873 262A 1.636469 263A 1.646841 264A 1.657276 265A 1.658653 266A 1.658689 267A 1.666273 268A 1.667804 269A 1.669342 270A 1.691344 271A 1.701210 272A 1.708810 273A 1.722657 274A 1.728198 275A 1.741216 276A 1.749956 277A 1.772442 278A 1.793679 279A 1.809819 280A 1.816935 281A 1.824641 282A 1.830268 283A 1.835717 284A 1.842697 285A 1.843046 286A 1.848497 287A 1.855167 288A 1.859282 289A 1.902976 290A 1.911163 291A 1.917300 292A 1.918482 293A 1.925126 294A 1.935674 295A 1.946633 296A 1.946640 297A 1.958706 298A 1.961114 299A 1.970257 300A 1.996106 301A 1.996628 302A 2.005469 303A 2.005746 304A 2.010802 305A 2.013646 306A 2.025011 307A 2.035589 308A 2.039353 309A 2.040146 310A 2.048172 311A 2.049004 312A 2.061318 313A 2.062955 314A 2.069498 315A 2.077213 316A 2.099392 317A 2.119621 318A 2.123003 319A 2.131401 320A 2.141608 321A 2.155043 322A 2.178412 323A 2.203018 324A 2.208474 325A 2.221217 326A 2.222318 327A 2.243201 328A 2.264884 329A 2.281866 330A 2.282305 331A 2.295567 332A 2.324447 333A 2.324657 334A 2.342388 335A 2.354726 336A 2.361703 337A 2.365223 338A 2.387993 339A 2.390059 340A 2.399480 341A 2.405228 342A 2.413300 343A 2.415829 344A 2.446764 345A 2.484700 346A 2.508086 347A 2.519299 348A 2.524253 349A 2.549940 350A 2.553351 351A 2.583624 352A 2.587676 353A 2.593937 354A 2.634904 355A 2.650854 356A 2.657958 357A 2.660597 358A 2.672885 359A 2.688991 360A 2.704539 361A 2.708456 362A 2.715406 363A 2.717241 364A 2.720272 365A 2.735324 366A 2.739632 367A 2.741022 368A 2.749458 369A 2.756056 370A 2.763742 371A 2.783544 372A 2.784747 373A 2.788639 374A 2.790812 375A 2.810760 376A 2.813487 377A 2.813963 378A 2.820669 379A 2.821929 380A 2.823866 381A 2.826083 382A 2.831507 383A 2.852715 384A 2.868079 385A 2.875475 386A 2.885173 387A 2.888592 388A 2.898224 389A 2.905018 390A 2.914325 391A 2.919178 392A 2.937839 393A 2.945039 394A 2.985614 395A 2.991196 396A 2.996610 397A 2.998846 398A 3.035571 399A 3.049789 400A 3.051472 401A 3.056992 402A 3.067099 403A 3.077302 404A 3.123106 405A 3.126639 406A 3.157865 407A 3.186432 408A 3.200502 409A 3.205210 410A 3.289577 411A 3.290696 412A 3.292405 413A 3.302216 414A 3.327111 415A 3.365916 416A 3.430009 417A 3.433593 418A 3.442286 419A 3.478253 420A 3.488555 421A 3.489255 422A 3.494154 423A 3.500811 424A 3.511808 425A 3.532616 426A 3.558595 427A 3.561089 428A 3.589051 429A 3.591604 430A 3.626705 431A 3.651209 432A 3.692545 433A 3.712973 434A 3.745275 435A 3.752483 436A 3.761198 437A 3.765735 438A 3.787379 439A 3.804044 440A 3.805708 441A 4.128472 442A 4.129011 443A 4.137258 444A 4.140705 445A 4.279413 446A 4.282773 447A 4.300256 448A 4.334846 449A 4.350278 450A 4.352482 451A 4.384617 452A 4.516683 453A 4.754688 454A 4.923274 455A 4.931400 456A 4.932540 457A 4.952904 458A 4.955162 459A 23.526398 460A 23.667283 461A 23.819174 462A 23.906882 463A 23.943191 464A 23.955839 465A 24.003463 466A 24.040007 467A 24.043990 468A 24.082948 469A 24.106621 470A 24.111704 471A 24.199168 472A 24.220038 473A 24.223672 474A 24.235685 475A 24.236189 476A 24.236634 477A 24.255009 478A 24.266842 479A 24.304588 480A 24.304924 Beta Occupied: 1A -10.056418 2A -10.056414 3A -10.056054 4A -10.056050 5A -10.055062 6A -10.055057 7A -10.054630 8A -10.054626 9A -10.054515 10A -10.054501 11A -10.054170 12A -10.054167 13A -10.053217 14A -10.053214 15A -10.053208 16A -10.053205 17A -10.036658 18A -10.036657 19A -10.036647 20A -10.036645 21A -10.029691 22A -10.029680 23A -0.754980 24A -0.746058 25A -0.722922 26A -0.692161 27A -0.657999 28A -0.652390 29A -0.648812 30A -0.625808 31A -0.613190 32A -0.595305 33A -0.553849 34A -0.542911 35A -0.496523 36A -0.494675 37A -0.476965 38A -0.467798 39A -0.460952 40A -0.448710 41A -0.398020 42A -0.395987 43A -0.394491 44A -0.365356 45A -0.358039 46A -0.344707 47A -0.327182 48A -0.325493 49A -0.323354 50A -0.312530 51A -0.302451 52A -0.295393 53A -0.287350 54A -0.279477 55A -0.276633 56A -0.275782 57A -0.274966 58A -0.264625 59A -0.253906 60A -0.238534 61A -0.236542 62A -0.227642 63A -0.209603 64A -0.209173 65A -0.199331 66A -0.195418 67A -0.176065 68A -0.162922 69A -0.154021 70A -0.132613 71A -0.115875 72A -0.091765 73A -0.035910 Beta Virtual: 74A 0.037065 75A 0.083992 76A 0.100893 77A 0.127755 78A 0.146405 79A 0.146417 80A 0.146870 81A 0.155633 82A 0.158552 83A 0.165922 84A 0.170483 85A 0.179421 86A 0.183545 87A 0.186258 88A 0.198452 89A 0.199301 90A 0.210364 91A 0.214043 92A 0.221542 93A 0.242875 94A 0.262878 95A 0.269367 96A 0.291123 97A 0.310212 98A 0.311595 99A 0.326101 100A 0.351891 101A 0.353057 102A 0.368693 103A 0.371329 104A 0.379358 105A 0.386884 106A 0.391922 107A 0.401371 108A 0.407127 109A 0.411305 110A 0.413994 111A 0.423220 112A 0.429177 113A 0.444810 114A 0.454887 115A 0.465139 116A 0.483849 117A 0.493476 118A 0.494329 119A 0.499176 120A 0.500803 121A 0.505369 122A 0.506590 123A 0.514712 124A 0.518225 125A 0.518297 126A 0.523534 127A 0.524683 128A 0.537098 129A 0.540236 130A 0.542519 131A 0.542965 132A 0.543350 133A 0.543694 134A 0.545315 135A 0.556182 136A 0.569716 137A 0.571944 138A 0.575889 139A 0.580011 140A 0.581939 141A 0.583147 142A 0.588477 143A 0.596756 144A 0.602348 145A 0.604062 146A 0.604599 147A 0.609333 148A 0.611152 149A 0.612461 150A 0.612555 151A 0.627215 152A 0.638792 153A 0.639593 154A 0.642575 155A 0.658512 156A 0.659111 157A 0.678098 158A 0.696603 159A 0.701285 160A 0.706555 161A 0.711067 162A 0.722637 163A 0.725864 164A 0.727964 165A 0.735573 166A 0.740004 167A 0.741683 168A 0.743239 169A 0.744602 170A 0.744665 171A 0.764040 172A 0.768464 173A 0.777064 174A 0.782406 175A 0.798378 176A 0.801353 177A 0.803413 178A 0.825127 179A 0.832547 180A 0.840068 181A 0.841677 182A 0.842923 183A 0.847226 184A 0.881653 185A 0.885612 186A 0.886991 187A 0.898522 188A 0.903172 189A 0.913121 190A 0.917106 191A 0.918767 192A 0.929745 193A 0.930628 194A 0.953983 195A 0.954478 196A 0.967493 197A 0.970024 198A 0.972531 199A 1.003216 200A 1.018832 201A 1.023265 202A 1.036519 203A 1.046661 204A 1.056255 205A 1.076983 206A 1.081576 207A 1.086804 208A 1.090065 209A 1.090799 210A 1.091065 211A 1.117502 212A 1.128509 213A 1.138861 214A 1.153157 215A 1.155814 216A 1.158788 217A 1.165042 218A 1.179120 219A 1.183903 220A 1.189570 221A 1.190531 222A 1.200987 223A 1.201454 224A 1.205121 225A 1.211890 226A 1.228231 227A 1.229603 228A 1.249084 229A 1.251479 230A 1.255940 231A 1.257553 232A 1.273538 233A 1.283378 234A 1.302902 235A 1.308943 236A 1.319833 237A 1.337661 238A 1.359238 239A 1.359327 240A 1.400320 241A 1.400514 242A 1.431203 243A 1.449476 244A 1.460307 245A 1.468540 246A 1.493517 247A 1.524121 248A 1.528657 249A 1.529667 250A 1.534335 251A 1.554515 252A 1.562345 253A 1.566403 254A 1.574353 255A 1.582404 256A 1.588753 257A 1.603881 258A 1.611921 259A 1.628211 260A 1.632551 261A 1.636263 262A 1.638572 263A 1.648902 264A 1.659858 265A 1.659867 266A 1.660658 267A 1.667418 268A 1.670981 269A 1.672989 270A 1.693776 271A 1.702396 272A 1.710269 273A 1.723419 274A 1.729913 275A 1.741738 276A 1.750923 277A 1.774651 278A 1.793889 279A 1.810762 280A 1.817732 281A 1.826822 282A 1.831398 283A 1.836895 284A 1.843631 285A 1.843960 286A 1.851516 287A 1.855969 288A 1.860880 289A 1.904958 290A 1.911533 291A 1.919893 292A 1.921866 293A 1.926070 294A 1.935913 295A 1.951555 296A 1.951624 297A 1.960517 298A 1.963115 299A 1.971678 300A 1.998150 301A 1.999476 302A 2.006269 303A 2.009611 304A 2.011781 305A 2.020816 306A 2.025543 307A 2.035720 308A 2.040351 309A 2.041542 310A 2.050003 311A 2.051957 312A 2.063372 313A 2.063728 314A 2.070666 315A 2.081212 316A 2.102232 317A 2.119872 318A 2.125706 319A 2.131816 320A 2.141584 321A 2.158645 322A 2.178756 323A 2.203841 324A 2.208617 325A 2.222459 326A 2.224765 327A 2.246138 328A 2.268958 329A 2.282623 330A 2.287325 331A 2.298209 332A 2.324639 333A 2.325206 334A 2.343763 335A 2.355490 336A 2.361403 337A 2.368704 338A 2.389306 339A 2.391417 340A 2.401982 341A 2.405004 342A 2.414703 343A 2.416672 344A 2.447423 345A 2.487432 346A 2.508312 347A 2.521561 348A 2.524399 349A 2.551649 350A 2.554571 351A 2.587035 352A 2.591194 353A 2.597464 354A 2.636576 355A 2.653841 356A 2.658948 357A 2.663469 358A 2.673516 359A 2.692415 360A 2.704997 361A 2.709138 362A 2.715631 363A 2.718165 364A 2.720780 365A 2.736073 366A 2.741883 367A 2.743732 368A 2.749738 369A 2.756362 370A 2.764139 371A 2.783802 372A 2.785667 373A 2.789220 374A 2.791340 375A 2.811373 376A 2.819168 377A 2.819682 378A 2.822492 379A 2.824451 380A 2.826023 381A 2.826792 382A 2.840219 383A 2.853648 384A 2.868795 385A 2.879708 386A 2.886565 387A 2.889094 388A 2.899154 389A 2.906849 390A 2.914546 391A 2.919661 392A 2.941565 393A 2.950231 394A 2.991224 395A 2.992150 396A 2.997370 397A 3.001643 398A 3.036121 399A 3.053743 400A 3.056651 401A 3.057683 402A 3.068145 403A 3.078132 404A 3.127191 405A 3.129795 406A 3.160669 407A 3.188423 408A 3.201465 409A 3.206860 410A 3.290007 411A 3.290969 412A 3.292649 413A 3.302989 414A 3.327577 415A 3.366650 416A 3.430634 417A 3.434331 418A 3.443293 419A 3.478441 420A 3.489707 421A 3.489953 422A 3.495129 423A 3.501434 424A 3.512493 425A 3.533707 426A 3.559485 427A 3.561767 428A 3.589597 429A 3.592123 430A 3.627609 431A 3.652170 432A 3.693105 433A 3.714040 434A 3.747631 435A 3.753343 436A 3.763527 437A 3.766215 438A 3.789142 439A 3.806561 440A 3.808215 441A 4.129710 442A 4.130269 443A 4.138321 444A 4.141777 445A 4.280281 446A 4.283978 447A 4.303161 448A 4.336408 449A 4.352488 450A 4.355575 451A 4.386899 452A 4.518862 453A 4.757312 454A 4.924219 455A 4.932835 456A 4.934115 457A 4.954230 458A 4.957100 459A 23.527052 460A 23.667866 461A 23.819804 462A 23.907536 463A 23.943777 464A 23.956440 465A 24.004041 466A 24.040551 467A 24.044501 468A 24.083565 469A 24.106346 470A 24.111285 471A 24.201228 472A 24.221450 473A 24.225091 474A 24.236343 475A 24.237324 476A 24.238309 477A 24.256393 478A 24.268290 479A 24.305181 480A 24.305518 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156552589211 => Energetics <= Nuclear Repulsion Energy = 1490.0153259977221296 One-Electron Energy = -4120.7924266677528067 Two-Electron Energy = 1884.9946858666335174 DFT Exchange-Correlation Energy = -101.2591507224953489 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415655258923380 UHF NO Occupations: HONO-2 : 72 A 1.9981270 HONO-1 : 73 A 1.9975704 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024296 LUNO+1 : 76 A 0.0018730 LUNO+2 : 77 A 0.0008408 LUNO+3 : 78 A 0.0005893 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0507 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: -0.0468 Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: 0.0040 Total: 0.0040 Dipole Moment: [D] X: -0.0000 Y: 0.0005 Z: 0.0101 Total: 0.0101 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:18:09 2022 Module time: user time = 5015.10 seconds = 83.58 minutes system time = 174.03 seconds = 2.90 minutes total time = 269 seconds = 4.48 minutes Total time: user time = 62990.41 seconds = 1049.84 minutes system time = 2150.81 seconds = 35.85 minutes total time = 3463 seconds = 57.72 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:18:09 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.711988583599 6.147030762777 0.002850740312 12.000000000000 C 0.704709516013 6.147873139488 -0.000992742964 12.000000000000 C -0.704707725790 -6.147868014453 0.025509270131 12.000000000000 C 0.711990252177 -6.147030810440 0.021654679942 12.000000000000 C -1.401054542656 4.955107350216 0.001155646424 12.000000000000 C 1.395180515167 4.956773791639 -0.005085828740 12.000000000000 C -1.395179772084 -4.956769494023 0.017856367955 12.000000000000 C 1.401055655819 -4.955108249672 0.011599555751 12.000000000000 C -1.402288684209 2.472090799175 -0.006707824250 12.000000000000 C 1.399355428523 2.473761931934 -0.011693142633 12.000000000000 C -1.399356481982 -2.473762356859 0.000710226224 12.000000000000 C 1.402287946895 -2.472092857286 -0.004284706381 12.000000000000 C -1.402948131733 -0.000838488333 -0.008105014822 12.000000000000 C 1.402946262434 0.000836119278 -0.012454730950 12.000000000000 C -0.726602180205 3.701141317808 -0.004906993657 12.000000000000 C 0.722217566379 3.702002347744 -0.008111780624 12.000000000000 C -0.722217168549 -3.702001426745 0.007260592089 12.000000000000 C 0.726602466174 -3.701141814861 0.004048775963 12.000000000000 C -0.731444421551 1.235265796214 -0.009333903437 12.000000000000 C 0.729979422689 1.236134117238 -0.011831072978 12.000000000000 C -0.729980790551 -1.236136144698 -0.005591860378 12.000000000000 C 0.731443057569 -1.235267817824 -0.008091493303 12.000000000000 H -1.252018161678 7.089016400010 0.007088526468 1.007825032230 H 1.243625124008 7.090492867623 0.000771554026 1.007825032230 H -1.243622215285 -7.090487654513 0.034291841254 1.007825032230 H 1.252021120242 -7.089018854609 0.027953901807 1.007825032230 H -2.487930726478 4.953764757744 0.003309156304 1.007825032230 H 2.482061298819 4.956724535954 -0.006606717642 1.007825032230 H -2.482060434332 -4.956718203007 0.019849663543 1.007825032230 H 2.487931897706 -4.953768627669 0.009905814283 1.007825032230 H -2.489703028234 2.473168947548 -0.004892868027 1.007825032230 H 2.486768673171 2.476135652937 -0.013271130894 1.007825032230 H -2.486769611304 -2.476134241534 0.002370196654 1.007825032230 H 2.489702417454 -2.473173200327 -0.006024651223 1.007825032230 H -2.490153305205 -0.001485829503 -0.006533937933 1.007825032230 H 2.490151631332 0.001483469372 -0.014091950755 1.007825032230 Nuclear repulsion = 1490.015325997721902 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740538 Total Blocks = 5456 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000005280591 -0.000041034409 0.000046356483 2 -0.000000226151 -0.000039107211 -0.000129894859 3 0.000007559283 0.000036967504 0.000076437695 4 -0.000018221697 0.000026297087 -0.000100295942 5 0.000003726405 0.000039506233 0.000131676773 6 -0.000010525401 0.000039641390 0.000135506297 7 0.000001259583 -0.000047776692 0.000036399406 8 0.000008443509 -0.000023710011 0.000040405165 9 0.000010674143 0.000012089080 0.000019727120 10 -0.000012272192 0.000016390514 0.000038100569 11 0.000009763168 -0.000014739023 -0.000018842123 12 -0.000004584815 -0.000001297711 -0.000000615442 13 0.000021125904 -0.000001172317 -0.000016363611 14 -0.000018768650 0.000007875085 -0.000001335678 15 0.000018340292 -0.000009836664 -0.000001046506 16 -0.000012395568 -0.000011701798 -0.000158348170 17 0.000021305021 0.000021209158 0.000065919488 18 -0.000022128224 0.000011481419 -0.000091637443 19 0.000010930636 -0.000002734995 0.000016965777 20 -0.000008300142 -0.000007402116 -0.000040074701 21 0.000011838124 0.000013924071 0.000030771145 22 -0.000012271897 0.000005802729 -0.000026197369 23 0.000018187854 -0.000028934830 0.000005191105 24 -0.000021695761 -0.000034661312 -0.000001372072 25 0.000011518163 0.000014201493 0.000019640441 26 -0.000018051547 0.000019135441 0.000012899277 27 0.000061112456 0.000007080719 -0.000039371167 28 -0.000059764224 0.000006149554 0.000022967441 29 0.000059220357 -0.000008943310 -0.000035677162 30 -0.000061674601 -0.000004490030 0.000026674878 31 0.000069768964 0.000007835014 -0.000024981334 32 -0.000069496334 0.000007856886 0.000003956454 33 0.000069602090 -0.000009390641 -0.000025554695 34 -0.000069663646 -0.000006455315 0.000003374946 35 0.000073079432 -0.000000775513 -0.000019976838 36 -0.000072705436 0.000000724684 -0.000002195929 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:19:04 2022 Module time: user time = 854.40 seconds = 14.24 minutes system time = 23.59 seconds = 0.39 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 63844.87 seconds = 1064.08 minutes system time = 2174.40 seconds = 36.24 minutes total time = 3518 seconds = 58.63 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3454634275 11.6162046264 0.0053871184 C 1.3317079833 11.6177964877 -0.0018760123 C -1.3317046002 -11.6177868028 0.0482055342 C 1.3454665806 -11.6162047165 0.0409214144 C -2.6476093724 9.3637958142 0.0021838552 C 2.6365090692 9.3669449320 -0.0096108234 C -2.6365076650 -9.3669368107 0.0337436450 C 2.6476114760 -9.3637975139 0.0219199835 C -2.6499415620 4.6715745677 -0.0126759507 C 2.6443985121 4.6747325509 -0.0220968371 C -2.6444005028 -4.6747333539 0.0013421330 C 2.6499401687 -4.6715784570 -0.0080969216 C -2.6511877372 -0.0015845133 -0.0153162583 C 2.6511842047 0.0015800364 -0.0235360305 C -1.3730791227 6.9941434423 -0.0092728741 C 1.3647934035 6.9957705530 -0.0153290438 C -1.3647926517 -6.9957688126 0.0137205306 C 1.3730796632 -6.9941443816 0.0076510777 C -1.3822296327 2.3343140470 -0.0176385212 C 1.3794611861 2.3359549359 -0.0223574877 C -1.3794637710 -2.3359587673 -0.0105670846 C 1.3822270552 -2.3343178673 -0.0152907063 H -2.3659714297 13.3962994949 0.0133953737 H 2.3501108871 13.3990896143 0.0014580258 H -2.3501053904 -13.3990797630 0.0648021883 H 2.3659770205 -13.3963041334 0.0528252186 H -4.7015076922 9.3612586821 0.0062533991 H 4.6904160814 9.3668518523 -0.0124848869 H -4.6904144477 -9.3668398848 0.0375104278 H 4.7015099055 -9.3612659952 0.0187192760 H -4.7048568571 4.6736119729 -0.0092461805 H 4.6993117297 4.6792182335 -0.0250788028 H -4.6993135025 -4.6792155664 0.0044790225 H 4.7048557029 -4.6736200094 -0.0113849408 H -4.7057077572 -0.0028078108 -0.0123473532 H 4.7057045941 0.0028033508 -0.0266299275 0.0000052806 -0.0000410344 0.0000463565 -0.0000002262 -0.0000391072 -0.0001298949 0.0000075593 0.0000369675 0.0000764377 -0.0000182217 0.0000262971 -0.0001002959 0.0000037264 0.0000395062 0.0001316768 -0.0000105254 0.0000396414 0.0001355063 0.0000012596 -0.0000477767 0.0000363994 0.0000084435 -0.0000237100 0.0000404052 0.0000106741 0.0000120891 0.0000197271 -0.0000122722 0.0000163905 0.0000381006 0.0000097632 -0.0000147390 -0.0000188421 -0.0000045848 -0.0000012977 -0.0000006154 0.0000211259 -0.0000011723 -0.0000163636 -0.0000187686 0.0000078751 -0.0000013357 0.0000183403 -0.0000098367 -0.0000010465 -0.0000123956 -0.0000117018 -0.0001583482 0.0000213050 0.0000212092 0.0000659195 -0.0000221282 0.0000114814 -0.0000916374 0.0000109306 -0.0000027350 0.0000169658 -0.0000083001 -0.0000074021 -0.0000400747 0.0000118381 0.0000139241 0.0000307711 -0.0000122719 0.0000058027 -0.0000261974 0.0000181879 -0.0000289348 0.0000051911 -0.0000216958 -0.0000346613 -0.0000013721 0.0000115182 0.0000142015 0.0000196404 -0.0000180515 0.0000191354 0.0000128993 0.0000611125 0.0000070807 -0.0000393712 -0.0000597642 0.0000061496 0.0000229674 0.0000592204 -0.0000089433 -0.0000356772 -0.0000616746 -0.0000044900 0.0000266749 0.0000697690 0.0000078350 -0.0000249813 -0.0000694963 0.0000078569 0.0000039565 0.0000696021 -0.0000093906 -0.0000255547 -0.0000696636 -0.0000064553 0.0000033749 0.0000730794 -0.0000007755 -0.0000199768 -0.0000727054 0.0000007247 -0.0000021959 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.345463 -0.711989 R(1,Y) = 11.616205 6.147031 R(1,Z) = 0.005387 0.002851 R(2,X) = 1.331708 0.704710 R(2,Y) = 11.617796 6.147873 R(2,Z) = -0.001876 -0.000993 R(3,X) = -1.331705 -0.704708 R(3,Y) = -11.617787 -6.147868 R(3,Z) = 0.048206 0.025509 R(4,X) = 1.345467 0.711990 R(4,Y) = -11.616205 -6.147031 R(4,Z) = 0.040921 0.021655 R(5,X) = -2.647609 -1.401055 R(5,Y) = 9.363796 4.955107 R(5,Z) = 0.002184 0.001156 R(6,X) = 2.636509 1.395181 R(6,Y) = 9.366945 4.956774 R(6,Z) = -0.009611 -0.005086 R(7,X) = -2.636508 -1.395180 R(7,Y) = -9.366937 -4.956769 R(7,Z) = 0.033744 0.017856 R(8,X) = 2.647611 1.401056 R(8,Y) = -9.363798 -4.955108 R(8,Z) = 0.021920 0.011600 R(9,X) = -2.649942 -1.402289 R(9,Y) = 4.671575 2.472091 R(9,Z) = -0.012676 -0.006708 R(10,X) = 2.644399 1.399355 R(10,Y) = 4.674733 2.473762 R(10,Z) = -0.022097 -0.011693 R(11,X) = -2.644401 -1.399356 R(11,Y) = -4.674733 -2.473762 R(11,Z) = 0.001342 0.000710 R(12,X) = 2.649940 1.402288 R(12,Y) = -4.671578 -2.472093 R(12,Z) = -0.008097 -0.004285 R(13,X) = -2.651188 -1.402948 R(13,Y) = -0.001585 -0.000838 R(13,Z) = -0.015316 -0.008105 R(14,X) = 2.651184 1.402946 R(14,Y) = 0.001580 0.000836 R(14,Z) = -0.023536 -0.012455 R(15,X) = -1.373079 -0.726602 R(15,Y) = 6.994143 3.701141 R(15,Z) = -0.009273 -0.004907 R(16,X) = 1.364793 0.722218 R(16,Y) = 6.995771 3.702002 R(16,Z) = -0.015329 -0.008112 R(17,X) = -1.364793 -0.722217 R(17,Y) = -6.995769 -3.702001 R(17,Z) = 0.013721 0.007261 R(18,X) = 1.373080 0.726602 R(18,Y) = -6.994144 -3.701142 R(18,Z) = 0.007651 0.004049 R(19,X) = -1.382230 -0.731444 R(19,Y) = 2.334314 1.235266 R(19,Z) = -0.017639 -0.009334 R(20,X) = 1.379461 0.729979 R(20,Y) = 2.335955 1.236134 R(20,Z) = -0.022357 -0.011831 R(21,X) = -1.379464 -0.729981 R(21,Y) = -2.335959 -1.236136 R(21,Z) = -0.010567 -0.005592 R(22,X) = 1.382227 0.731443 R(22,Y) = -2.334318 -1.235268 R(22,Z) = -0.015291 -0.008091 R(23,X) = -2.365971 -1.252018 R(23,Y) = 13.396299 7.089016 R(23,Z) = 0.013395 0.007089 R(24,X) = 2.350111 1.243625 R(24,Y) = 13.399090 7.090493 R(24,Z) = 0.001458 0.000772 R(25,X) = -2.350105 -1.243622 R(25,Y) = -13.399080 -7.090488 R(25,Z) = 0.064802 0.034292 R(26,X) = 2.365977 1.252021 R(26,Y) = -13.396304 -7.089019 R(26,Z) = 0.052825 0.027954 R(27,X) = -4.701508 -2.487931 R(27,Y) = 9.361259 4.953765 R(27,Z) = 0.006253 0.003309 R(28,X) = 4.690416 2.482061 R(28,Y) = 9.366852 4.956725 R(28,Z) = -0.012485 -0.006607 R(29,X) = -4.690414 -2.482060 R(29,Y) = -9.366840 -4.956718 R(29,Z) = 0.037510 0.019850 R(30,X) = 4.701510 2.487932 R(30,Y) = -9.361266 -4.953769 R(30,Z) = 0.018719 0.009906 R(31,X) = -4.704857 -2.489703 R(31,Y) = 4.673612 2.473169 R(31,Z) = -0.009246 -0.004893 R(32,X) = 4.699312 2.486769 R(32,Y) = 4.679218 2.476136 R(32,Z) = -0.025079 -0.013271 R(33,X) = -4.699314 -2.486770 R(33,Y) = -4.679216 -2.476134 R(33,Z) = 0.004479 0.002370 R(34,X) = 4.704856 2.489702 R(34,Y) = -4.673620 -2.473173 R(34,Z) = -0.011385 -0.006025 R(35,X) = -4.705708 -2.490153 R(35,Y) = -0.002808 -0.001486 R(35,Z) = -0.012347 -0.006534 R(36,X) = 4.705705 2.490152 R(36,Y) = 0.002803 0.001483 R(36,Z) = -0.026630 -0.014092 Current energy : -847.0415655259 Energy change for the previous step: Projected : 0.0008148142 Actual : -0.0000499772 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 8 7 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 19.37628 1.00000 1 1 9.68545 1.94766 1 2 4.84885 3.69745 1 3 2.44772 6.68663 1 4 1.27897 11.08455 1 5 0.74656 15.99183 1 6 0.54663 19.34706 1 7 0.50258 20.31793 1 8 0.50001 20.37817 1 ------------------------------------------------ Norm of target step-size 0.50001 Projected energy change by RFO approximation: -0.0015877282 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.711989 -0.000044 -0.006311 -0.718300 2 R(1,Y) = 6.147031 0.000338 -0.000794 6.146236 3 R(1,Z) = 0.002851 -0.000382 -0.083055 -0.080205 4 R(2,X) = 0.704710 0.000002 -0.006276 0.698434 5 R(2,Y) = 6.147873 0.000322 0.000649 6.148523 6 R(2,Z) = -0.000993 0.001070 -0.077842 -0.078835 7 R(3,X) = -0.704708 -0.000062 0.006252 -0.698455 8 R(3,Y) = -6.147868 -0.000305 -0.000694 -6.148562 9 R(3,Z) = 0.025509 -0.000630 0.040106 0.065615 10 R(4,X) = 0.711990 0.000150 0.006289 0.718279 11 R(4,Y) = -6.147031 -0.000217 0.000771 -6.146259 12 R(4,Z) = 0.021655 0.000826 0.045329 0.066983 13 R(5,X) = -1.401055 -0.000031 -0.005212 -1.406267 14 R(5,Y) = 4.955107 -0.000325 -0.001581 4.953526 15 R(5,Z) = 0.001156 -0.001085 -0.056505 -0.055349 16 R(6,X) = 1.395181 0.000087 -0.004940 1.390241 17 R(6,Y) = 4.956774 -0.000327 0.001297 4.958071 18 R(6,Z) = -0.005086 -0.001116 -0.050186 -0.055271 19 R(7,X) = -1.395180 -0.000010 0.004933 -1.390247 20 R(7,Y) = -4.956769 0.000394 -0.001321 -4.958091 21 R(7,Z) = 0.017856 -0.000300 0.032914 0.050771 22 R(8,X) = 1.401056 -0.000070 0.005199 1.406255 23 R(8,Y) = -4.955108 0.000195 0.001578 -4.953530 24 R(8,Z) = 0.011600 -0.000333 0.039242 0.050841 25 R(9,X) = -1.402289 -0.000088 -0.002697 -1.404985 26 R(9,Y) = 2.472091 -0.000100 -0.001573 2.470518 27 R(9,Z) = -0.006708 -0.000163 -0.010045 -0.016753 28 R(10,X) = 1.399355 0.000101 -0.002352 1.397003 29 R(10,Y) = 2.473762 -0.000135 0.001324 2.475086 30 R(10,Z) = -0.011693 -0.000314 -0.004210 -0.015903 31 R(11,X) = -1.399356 -0.000080 0.002370 -1.396987 32 R(11,Y) = -2.473762 0.000121 -0.001306 -2.475069 33 R(11,Z) = 0.000710 0.000155 0.028018 0.028728 34 R(12,X) = 1.402288 0.000038 0.002709 1.404997 35 R(12,Y) = -2.472093 0.000011 0.001597 -2.470496 36 R(12,Z) = -0.004285 0.000005 0.033857 0.029572 37 R(13,X) = -1.402948 -0.000174 -0.000174 -1.403122 38 R(13,Y) = -0.000838 0.000010 -0.001438 -0.002277 39 R(13,Z) = -0.008105 0.000135 0.017456 0.009351 40 R(14,X) = 1.402946 0.000155 0.000199 1.403145 41 R(14,Y) = 0.000836 -0.000065 0.001470 0.002306 42 R(14,Z) = -0.012455 0.000011 0.023445 0.010990 43 R(15,X) = -0.726602 -0.000151 -0.003798 -0.730400 44 R(15,Y) = 3.701141 0.000081 -0.000781 3.700361 45 R(15,Z) = -0.004907 0.000009 -0.031040 -0.035947 46 R(16,X) = 0.722218 0.000102 -0.003762 0.718456 47 R(16,Y) = 3.702002 0.000096 0.000707 3.702709 48 R(16,Z) = -0.008112 0.001305 -0.027121 -0.035233 49 R(17,X) = -0.722217 -0.000176 0.003765 -0.718452 50 R(17,Y) = -3.702001 -0.000175 -0.000706 -3.702707 51 R(17,Z) = 0.007261 -0.000543 0.033700 0.040960 52 R(18,X) = 0.726602 0.000182 0.003803 0.730405 53 R(18,Y) = -3.701142 -0.000095 0.000793 -3.700349 54 R(18,Z) = 0.004049 0.000755 0.037622 0.041671 55 R(19,X) = -0.731444 -0.000090 -0.001308 -0.732752 56 R(19,Y) = 1.235266 0.000023 -0.000754 1.234512 57 R(19,Z) = -0.009334 -0.000140 0.006453 -0.002881 58 R(20,X) = 0.729979 0.000068 -0.001196 0.728783 59 R(20,Y) = 1.236134 0.000061 0.000751 1.236885 60 R(20,Z) = -0.011831 0.000330 0.009442 -0.002389 61 R(21,X) = -0.729981 -0.000098 0.001217 -0.728764 62 R(21,Y) = -1.236136 -0.000115 -0.000723 -1.236859 63 R(21,Z) = -0.005592 -0.000254 0.025656 0.020064 64 R(22,X) = 0.731443 0.000101 0.001329 0.732772 65 R(22,Y) = -1.235268 -0.000048 0.000784 -1.234484 66 R(22,Z) = -0.008091 0.000216 0.028647 0.020555 67 R(23,X) = -1.252018 -0.000150 -0.007081 -1.259099 68 R(23,Y) = 7.089016 0.000238 -0.001124 7.087892 69 R(23,Z) = 0.007089 -0.000043 -0.104612 -0.097523 70 R(24,X) = 1.243625 0.000179 -0.007456 1.236170 71 R(24,Y) = 7.090493 0.000286 0.001397 7.091890 72 R(24,Z) = 0.000772 0.000011 -0.097967 -0.097196 73 R(25,X) = -1.243622 -0.000095 0.007419 -1.236204 74 R(25,Y) = -7.090488 -0.000117 -0.001457 -7.091945 75 R(25,Z) = 0.034292 -0.000162 0.041245 0.075537 76 R(26,X) = 1.252021 0.000149 0.007048 1.259069 77 R(26,Y) = -7.089019 -0.000158 0.001093 -7.087926 78 R(26,Z) = 0.027954 -0.000106 0.047908 0.075861 79 R(27,X) = -2.487931 -0.000503 -0.005257 -2.493188 80 R(27,Y) = 4.953765 -0.000058 -0.002918 4.950847 81 R(27,Z) = 0.003309 0.000324 -0.056830 -0.053521 82 R(28,X) = 2.482061 0.000492 -0.004893 2.477168 83 R(28,Y) = 4.956725 -0.000051 0.002181 4.958905 84 R(28,Z) = -0.006607 -0.000189 -0.048602 -0.055209 85 R(29,X) = -2.482060 -0.000488 0.004886 -2.477175 86 R(29,Y) = -4.956718 0.000074 -0.002209 -4.958927 87 R(29,Z) = 0.019850 0.000294 0.030059 0.049909 88 R(30,X) = 2.487932 0.000508 0.005244 2.493176 89 R(30,Y) = -4.953769 0.000037 0.002924 -4.950845 90 R(30,Z) = 0.009906 -0.000220 0.038303 0.048209 91 R(31,X) = -2.489703 -0.000575 -0.002737 -2.492440 92 R(31,Y) = 2.473169 -0.000065 -0.002846 2.470323 93 R(31,Z) = -0.004893 0.000206 -0.011547 -0.016440 94 R(32,X) = 2.486769 0.000573 -0.002312 2.484457 95 R(32,Y) = 2.476136 -0.000065 0.002274 2.478409 96 R(32,Z) = -0.013271 -0.000033 -0.001317 -0.014589 97 R(33,X) = -2.486770 -0.000573 0.002330 -2.484440 98 R(33,Y) = -2.476134 0.000077 -0.002259 -2.478393 99 R(33,Z) = 0.002370 0.000211 0.025454 0.027824 100 R(34,X) = 2.489702 0.000574 0.002749 2.492452 101 R(34,Y) = -2.473173 0.000053 0.002875 -2.470298 102 R(34,Z) = -0.006025 -0.000028 0.035690 0.029666 103 R(35,X) = -2.490153 -0.000602 -0.000213 -2.490366 104 R(35,Y) = -0.001486 0.000006 -0.002553 -0.004039 105 R(35,Z) = -0.006534 0.000165 0.015185 0.008651 106 R(36,X) = 2.490152 0.000599 0.000238 2.490389 107 R(36,Y) = 0.001483 -0.000006 0.002585 0.004069 108 R(36,Z) = -0.014092 0.000018 0.026690 0.012598 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 9 -847.04156553 -5.00e-05 1.58e-04 * 4.19e-05 o 1.98e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7182998480 6.1462363527 -0.0802045372 C 0.6984338630 6.1485226029 -0.0788351787 C -0.6984553840 -6.1485617850 0.0656149753 C 0.7182794664 -6.1462593098 0.0669832986 C -1.4062665466 4.9535261409 -0.0553493822 C 1.3902408720 4.9580705915 -0.0552713886 C -1.3902470463 -4.9580905014 0.0507707483 C 1.4062548424 -4.9535304817 0.0508411556 C -1.4049851903 2.4705181005 -0.0167530548 C 1.3970032079 2.4750856535 -0.0159029424 C -1.3969867622 -2.4750688116 0.0287283975 C 1.4049971674 -2.4704962083 0.0295724795 C -1.4031221911 -0.0022766629 0.0093511908 C 1.4031448824 0.0023064081 0.0109903933 C -0.7304004577 3.7003607184 -0.0359471250 C 0.7184556729 3.7027090061 -0.0352332608 C -0.7184518318 -3.7027071657 0.0409603667 C 0.7304049982 -3.7003490476 0.0416712088 C -0.7327522071 1.2345117159 -0.0028812277 C 0.7287832809 1.2368848396 -0.0023892421 C -0.7287636762 -1.2368589140 0.0200644135 C 0.7327715835 -1.2344836037 0.0205551484 H -1.2590990089 7.0878924194 -0.0975230335 H 1.2361695663 7.0918897184 -0.0971958559 H -1.2362035089 -7.0919450230 0.0755373312 H 1.2590690123 -7.0879260965 0.0758614585 H -2.4931877345 4.9508466036 -0.0535205652 H 2.4771679864 4.9589054541 -0.0552086495 H -2.4771746860 -4.9589272961 0.0499086373 H 2.4931755515 -4.9508449271 0.0482090410 H -2.4924395840 2.4703227962 -0.0164400487 H 2.4844565594 2.4784093394 -0.0145885318 H -2.4844400124 -2.4783930914 0.0278239851 H 2.4924517567 -2.4702983562 0.0296657486 H -2.4903661469 -0.0040386676 0.0086508112 H 2.4903891693 0.0040689089 0.0125978660 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.718301407871 6.146234373532 -0.082655969918 C 0.698432308696 6.148520623724 -0.081286611421 C -0.698456943759 -6.148563812493 0.063163543174 C 0.718277912159 -6.146261337273 0.064531866476 C -1.406268109187 4.953524157032 -0.057800814775 C 1.390239320425 4.958068607669 -0.057722821196 C -1.390248608761 -4.958092524170 0.048319316170 C 1.406253290903 -4.953532504497 0.048389723479 C -1.404986752867 2.470516106895 -0.019204487258 C 1.397001656376 2.475083659863 -0.018354374782 C -1.396988324722 -2.475070824617 0.026276965288 C 1.404995615908 -2.470498221356 0.027121047244 C -1.403123753605 -0.002278666194 0.006899758510 C 1.403143330853 0.002304404775 0.008538960955 C -0.730402017603 3.700358729640 -0.038398557495 C 0.718454118711 3.702707017281 -0.037684693314 C -0.718453391680 -3.702709183623 0.038508934515 C 0.730403444003 -3.700351065497 0.039219776642 C -0.732753767038 1.234509717473 -0.005332660107 C 0.728781726722 1.236882841144 -0.004840674473 C -0.728765236069 -1.236860922145 0.017612981210 C 0.732770029380 -1.234485611909 0.018103716091 H -1.259100570895 7.087890443912 -0.099974466288 H 1.236168014118 7.091887742937 -0.099647288609 H -1.236205070739 -7.091947054217 0.073085899155 H 1.259067460223 -7.087928127697 0.073410026450 H -2.493189301290 4.950844619699 -0.055971997817 H 2.477166439154 4.958903470248 -0.057660082033 H -2.477176252741 -4.958929318923 0.047457205135 H 2.493174004242 -4.950846949867 0.045757608823 H -2.492441150848 2.470320802633 -0.018891481102 H 2.484455012179 2.478407345844 -0.017039964239 H -2.484441579151 -2.478395104484 0.025372552845 H 2.492450209461 -2.470300369248 0.027214316330 H -2.490367713713 -0.004040670926 0.006199378862 H 2.490387622111 0.004066905561 0.010146433665 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:19:04 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.718301407871 6.146234373532 -0.082655969918 12.000000000000 C 0.698432308696 6.148520623724 -0.081286611421 12.000000000000 C -0.698456943759 -6.148563812493 0.063163543174 12.000000000000 C 0.718277912159 -6.146261337273 0.064531866476 12.000000000000 C -1.406268109187 4.953524157032 -0.057800814775 12.000000000000 C 1.390239320425 4.958068607669 -0.057722821196 12.000000000000 C -1.390248608761 -4.958092524170 0.048319316170 12.000000000000 C 1.406253290903 -4.953532504497 0.048389723479 12.000000000000 C -1.404986752867 2.470516106895 -0.019204487258 12.000000000000 C 1.397001656376 2.475083659863 -0.018354374782 12.000000000000 C -1.396988324722 -2.475070824617 0.026276965288 12.000000000000 C 1.404995615908 -2.470498221356 0.027121047244 12.000000000000 C -1.403123753605 -0.002278666194 0.006899758510 12.000000000000 C 1.403143330853 0.002304404775 0.008538960955 12.000000000000 C -0.730402017603 3.700358729640 -0.038398557495 12.000000000000 C 0.718454118711 3.702707017281 -0.037684693314 12.000000000000 C -0.718453391680 -3.702709183623 0.038508934515 12.000000000000 C 0.730403444003 -3.700351065497 0.039219776642 12.000000000000 C -0.732753767038 1.234509717473 -0.005332660107 12.000000000000 C 0.728781726722 1.236882841144 -0.004840674473 12.000000000000 C -0.728765236069 -1.236860922145 0.017612981210 12.000000000000 C 0.732770029380 -1.234485611909 0.018103716091 12.000000000000 H -1.259100570895 7.087890443912 -0.099974466288 1.007825032230 H 1.236168014118 7.091887742937 -0.099647288609 1.007825032230 H -1.236205070739 -7.091947054217 0.073085899155 1.007825032230 H 1.259067460223 -7.087928127697 0.073410026450 1.007825032230 H -2.493189301290 4.950844619699 -0.055971997817 1.007825032230 H 2.477166439154 4.958903470248 -0.057660082033 1.007825032230 H -2.477176252741 -4.958929318923 0.047457205135 1.007825032230 H 2.493174004242 -4.950846949867 0.045757608823 1.007825032230 H -2.492441150848 2.470320802633 -0.018891481102 1.007825032230 H 2.484455012179 2.478407345844 -0.017039964239 1.007825032230 H -2.484441579151 -2.478395104484 0.025372552845 1.007825032230 H 2.492450209461 -2.470300369248 0.027214316330 1.007825032230 H -2.490367713713 -0.004040670926 0.006199378862 1.007825032230 H 2.490387622111 0.004066905561 0.010146433665 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04449 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.91096 B = 116.33594 C = 107.00431 [MHz] Nuclear repulsion = 1489.921656632883014 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740541 Total Blocks = 5452 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.033 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3383790106E-05. Reciprocal condition number of the overlap matrix is 6.3791164965E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03960707260785 -8.47040e+02 1.50548e-04 @DF-UKS iter 1: -847.04153937765386 -1.93231e-03 8.96417e-06 DIIS @DF-UKS iter 2: -847.04154403651864 -4.65886e-06 9.73234e-06 DIIS @DF-UKS iter 3: -847.04155552756811 -1.14910e-05 5.09182e-06 DIIS @DF-UKS iter 4: -847.04155946380706 -3.93624e-06 1.57292e-06 DIIS @DF-UKS iter 5: -847.04155970847296 -2.44666e-07 8.46072e-07 DIIS @DF-UKS iter 6: -847.04155980004998 -9.15770e-08 1.61012e-07 DIIS @DF-UKS iter 7: -847.04155980313863 -3.08864e-09 5.28348e-08 DIIS @DF-UKS iter 8: -847.04155980342966 -2.91038e-10 2.32370e-08 DIIS @DF-UKS iter 9: -847.04155980348514 -5.54792e-11 1.19267e-08 DIIS @DF-UKS iter 10: -847.04155980350197 -1.68257e-11 5.17244e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000788668 ; deviation = 7.887e-05 Nbeta = 73.0000581852 ; deviation = 5.819e-05 Ntotal = 147.0001370520 ; deviation = 1.371e-04 @Spin Contamination Metric: 1.397801475E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639780148E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056298 2A -10.056282 3A -10.055936 4A -10.055920 5A -10.055531 6A -10.055512 7A -10.055102 8A -10.055083 9A -10.054010 10A -10.053996 11A -10.053987 12A -10.053972 13A -10.053817 14A -10.053802 15A -10.053475 16A -10.053468 17A -10.038826 18A -10.038822 19A -10.038816 20A -10.038811 21A -10.032520 22A -10.032511 23A -0.756786 24A -0.747698 25A -0.724646 26A -0.693923 27A -0.661420 28A -0.654415 29A -0.651262 30A -0.628553 31A -0.613657 32A -0.598072 33A -0.557463 34A -0.547229 35A -0.498276 36A -0.494912 37A -0.478718 38A -0.469670 39A -0.463314 40A -0.451557 41A -0.398749 42A -0.396846 43A -0.396017 44A -0.366625 45A -0.358943 46A -0.345949 47A -0.328053 48A -0.326644 49A -0.323749 50A -0.313433 51A -0.303313 52A -0.296304 53A -0.288574 54A -0.281525 55A -0.281172 56A -0.277072 57A -0.275937 58A -0.269082 59A -0.254553 60A -0.241519 61A -0.239516 62A -0.228213 63A -0.210989 64A -0.209683 65A -0.204847 66A -0.195899 67A -0.185130 68A -0.169717 69A -0.160588 70A -0.140568 71A -0.117850 72A -0.101232 73A -0.052528 74A -0.006781 Alpha Virtual: 75A 0.071160 76A 0.102189 77A 0.117565 78A 0.138994 79A 0.146180 80A 0.146207 81A 0.146789 82A 0.158051 83A 0.161380 84A 0.165597 85A 0.178681 86A 0.183138 87A 0.185668 88A 0.198049 89A 0.198728 90A 0.206109 91A 0.213595 92A 0.220807 93A 0.242404 94A 0.261394 95A 0.265023 96A 0.290306 97A 0.306728 98A 0.311850 99A 0.323898 100A 0.351290 101A 0.351470 102A 0.368496 103A 0.370698 104A 0.379201 105A 0.385693 106A 0.391127 107A 0.401488 108A 0.407260 109A 0.410990 110A 0.413315 111A 0.420859 112A 0.426655 113A 0.443138 114A 0.452156 115A 0.464254 116A 0.483199 117A 0.489503 118A 0.492658 119A 0.496599 120A 0.497678 121A 0.500803 122A 0.504745 123A 0.512535 124A 0.514749 125A 0.516472 126A 0.519663 127A 0.523545 128A 0.528109 129A 0.538357 130A 0.538612 131A 0.538665 132A 0.540547 133A 0.543261 134A 0.543365 135A 0.555216 136A 0.566994 137A 0.568722 138A 0.571729 139A 0.578044 140A 0.580197 141A 0.582621 142A 0.587499 143A 0.595636 144A 0.600187 145A 0.601794 146A 0.603529 147A 0.605363 148A 0.608119 149A 0.610125 150A 0.611010 151A 0.627214 152A 0.636026 153A 0.637874 154A 0.641050 155A 0.653841 156A 0.655860 157A 0.676154 158A 0.696094 159A 0.699609 160A 0.705360 161A 0.710273 162A 0.721297 163A 0.722766 164A 0.725166 165A 0.731626 166A 0.738897 167A 0.740865 168A 0.742320 169A 0.743900 170A 0.743931 171A 0.763351 172A 0.766810 173A 0.776928 174A 0.781176 175A 0.797775 176A 0.799682 177A 0.800882 178A 0.824135 179A 0.831640 180A 0.838945 181A 0.840340 182A 0.842233 183A 0.846288 184A 0.880537 185A 0.883399 186A 0.886111 187A 0.895715 188A 0.902606 189A 0.911572 190A 0.916125 191A 0.917655 192A 0.928535 193A 0.929089 194A 0.952323 195A 0.953470 196A 0.965940 197A 0.969066 198A 0.970801 199A 1.001897 200A 1.017340 201A 1.022000 202A 1.035132 203A 1.046489 204A 1.053493 205A 1.073175 206A 1.078844 207A 1.084422 208A 1.089102 209A 1.089796 210A 1.090326 211A 1.115672 212A 1.127299 213A 1.136944 214A 1.151462 215A 1.152763 216A 1.157336 217A 1.163743 218A 1.176727 219A 1.180537 220A 1.185235 221A 1.187137 222A 1.200127 223A 1.200500 224A 1.200845 225A 1.209417 226A 1.224599 227A 1.227200 228A 1.246831 229A 1.250109 230A 1.252851 231A 1.257526 232A 1.269408 233A 1.281405 234A 1.302486 235A 1.307492 236A 1.319384 237A 1.335804 238A 1.357726 239A 1.358136 240A 1.398850 241A 1.398947 242A 1.429618 243A 1.447896 244A 1.458415 245A 1.466684 246A 1.492733 247A 1.522706 248A 1.528208 249A 1.528766 250A 1.533170 251A 1.553534 252A 1.559467 253A 1.561744 254A 1.573405 255A 1.581770 256A 1.587450 257A 1.600476 258A 1.609907 259A 1.624675 260A 1.628671 261A 1.635799 262A 1.636339 263A 1.646762 264A 1.657131 265A 1.658563 266A 1.658612 267A 1.666212 268A 1.667641 269A 1.669253 270A 1.691230 271A 1.701119 272A 1.708714 273A 1.722642 274A 1.728116 275A 1.740922 276A 1.749781 277A 1.772432 278A 1.793611 279A 1.809770 280A 1.816673 281A 1.824550 282A 1.830243 283A 1.835665 284A 1.842619 285A 1.842973 286A 1.848409 287A 1.855154 288A 1.859182 289A 1.902967 290A 1.911054 291A 1.917211 292A 1.918386 293A 1.924929 294A 1.935506 295A 1.946544 296A 1.946551 297A 1.958631 298A 1.961033 299A 1.970064 300A 1.995959 301A 1.996403 302A 2.005361 303A 2.005711 304A 2.010638 305A 2.013627 306A 2.024884 307A 2.035476 308A 2.039130 309A 2.040130 310A 2.047976 311A 2.049028 312A 2.061210 313A 2.062805 314A 2.069410 315A 2.077142 316A 2.099245 317A 2.119560 318A 2.122894 319A 2.131268 320A 2.141504 321A 2.154922 322A 2.178261 323A 2.202801 324A 2.208351 325A 2.221069 326A 2.222197 327A 2.243039 328A 2.264719 329A 2.281734 330A 2.282143 331A 2.295424 332A 2.324382 333A 2.324523 334A 2.342242 335A 2.354609 336A 2.361547 337A 2.365124 338A 2.387845 339A 2.389932 340A 2.399214 341A 2.405071 342A 2.413154 343A 2.415627 344A 2.446615 345A 2.484399 346A 2.507953 347A 2.519107 348A 2.524072 349A 2.549615 350A 2.553039 351A 2.583412 352A 2.587449 353A 2.593783 354A 2.634708 355A 2.650803 356A 2.657763 357A 2.660539 358A 2.672672 359A 2.688929 360A 2.704424 361A 2.708358 362A 2.715307 363A 2.717126 364A 2.720062 365A 2.735144 366A 2.739553 367A 2.740911 368A 2.749272 369A 2.756042 370A 2.763707 371A 2.783539 372A 2.784594 373A 2.788554 374A 2.790666 375A 2.810652 376A 2.813413 377A 2.813892 378A 2.820636 379A 2.821710 380A 2.823601 381A 2.825991 382A 2.831497 383A 2.852280 384A 2.867673 385A 2.875358 386A 2.885071 387A 2.888357 388A 2.897985 389A 2.904905 390A 2.914294 391A 2.918874 392A 2.937817 393A 2.944937 394A 2.985580 395A 2.991088 396A 2.996260 397A 2.998773 398A 3.035258 399A 3.049730 400A 3.051409 401A 3.056719 402A 3.066915 403A 3.077033 404A 3.122960 405A 3.126271 406A 3.157741 407A 3.186324 408A 3.200390 409A 3.205103 410A 3.289287 411A 3.290389 412A 3.292132 413A 3.302117 414A 3.326796 415A 3.365676 416A 3.429819 417A 3.433372 418A 3.442010 419A 3.478038 420A 3.488366 421A 3.489049 422A 3.493876 423A 3.500481 424A 3.511420 425A 3.532278 426A 3.558077 427A 3.560787 428A 3.588665 429A 3.591218 430A 3.626379 431A 3.650920 432A 3.692075 433A 3.712673 434A 3.745096 435A 3.752064 436A 3.761044 437A 3.765349 438A 3.787228 439A 3.803883 440A 3.805530 441A 4.128383 442A 4.128922 443A 4.136939 444A 4.140382 445A 4.279303 446A 4.282655 447A 4.300153 448A 4.334717 449A 4.350208 450A 4.352422 451A 4.384495 452A 4.516578 453A 4.754613 454A 4.923038 455A 4.931175 456A 4.932330 457A 4.952694 458A 4.954991 459A 23.526359 460A 23.667187 461A 23.819006 462A 23.906678 463A 23.942990 464A 23.955699 465A 24.003273 466A 24.039771 467A 24.043782 468A 24.082835 469A 24.106345 470A 24.111292 471A 24.198602 472A 24.219586 473A 24.223328 474A 24.234793 475A 24.235679 476A 24.235820 477A 24.254547 478A 24.266468 479A 24.303765 480A 24.304221 Beta Occupied: 1A -10.056480 2A -10.056464 3A -10.056116 4A -10.056101 5A -10.055135 6A -10.055116 7A -10.054703 8A -10.054684 9A -10.054551 10A -10.054536 11A -10.054207 12A -10.054201 13A -10.053279 14A -10.053269 15A -10.053265 16A -10.053255 17A -10.036701 18A -10.036697 19A -10.036689 20A -10.036685 21A -10.029726 22A -10.029715 23A -0.754940 24A -0.746012 25A -0.722879 26A -0.692119 27A -0.657982 28A -0.652345 29A -0.648778 30A -0.625782 31A -0.613177 32A -0.595277 33A -0.553792 34A -0.542910 35A -0.496516 36A -0.494639 37A -0.476964 38A -0.467785 39A -0.460950 40A -0.448701 41A -0.397987 42A -0.395956 43A -0.394472 44A -0.365316 45A -0.358019 46A -0.344706 47A -0.327195 48A -0.325516 49A -0.323337 50A -0.312511 51A -0.302443 52A -0.295393 53A -0.287356 54A -0.279490 55A -0.276608 56A -0.275772 57A -0.274932 58A -0.264595 59A -0.253912 60A -0.238521 61A -0.236517 62A -0.227663 63A -0.209581 64A -0.209207 65A -0.199310 66A -0.195464 67A -0.176055 68A -0.162901 69A -0.154005 70A -0.132602 71A -0.115885 72A -0.091759 73A -0.035887 Beta Virtual: 74A 0.037030 75A 0.083958 76A 0.100871 77A 0.127704 78A 0.146389 79A 0.146402 80A 0.146817 81A 0.155579 82A 0.158540 83A 0.165920 84A 0.170437 85A 0.179400 86A 0.183541 87A 0.186232 88A 0.198440 89A 0.199269 90A 0.210313 91A 0.214016 92A 0.221509 93A 0.242842 94A 0.262863 95A 0.269301 96A 0.291108 97A 0.310135 98A 0.311540 99A 0.326035 100A 0.351817 101A 0.352999 102A 0.368631 103A 0.371290 104A 0.379287 105A 0.386807 106A 0.391865 107A 0.401308 108A 0.407057 109A 0.411269 110A 0.413941 111A 0.423173 112A 0.429089 113A 0.444748 114A 0.454854 115A 0.465083 116A 0.483800 117A 0.493484 118A 0.494321 119A 0.499188 120A 0.500759 121A 0.505290 122A 0.506561 123A 0.514700 124A 0.518204 125A 0.518278 126A 0.523476 127A 0.524599 128A 0.537094 129A 0.540133 130A 0.542513 131A 0.542829 132A 0.543405 133A 0.543607 134A 0.545231 135A 0.556149 136A 0.569623 137A 0.571937 138A 0.575875 139A 0.579886 140A 0.581905 141A 0.583100 142A 0.588413 143A 0.596669 144A 0.602299 145A 0.603945 146A 0.604657 147A 0.609334 148A 0.611104 149A 0.612237 150A 0.612697 151A 0.627220 152A 0.638666 153A 0.639589 154A 0.642510 155A 0.658487 156A 0.659084 157A 0.678067 158A 0.696593 159A 0.701248 160A 0.706498 161A 0.711009 162A 0.722574 163A 0.725769 164A 0.727935 165A 0.735537 166A 0.739946 167A 0.741616 168A 0.743235 169A 0.744553 170A 0.744650 171A 0.763996 172A 0.768398 173A 0.777017 174A 0.782387 175A 0.798312 176A 0.801340 177A 0.803386 178A 0.825115 179A 0.832535 180A 0.840016 181A 0.841612 182A 0.842875 183A 0.847126 184A 0.881549 185A 0.885593 186A 0.886898 187A 0.898482 188A 0.903057 189A 0.913058 190A 0.916991 191A 0.918620 192A 0.929564 193A 0.930499 194A 0.953874 195A 0.954374 196A 0.967346 197A 0.969939 198A 0.972468 199A 1.003160 200A 1.018724 201A 1.023148 202A 1.036428 203A 1.046532 204A 1.056107 205A 1.076960 206A 1.081143 207A 1.086844 208A 1.089977 209A 1.090677 210A 1.091317 211A 1.117533 212A 1.128420 213A 1.138845 214A 1.153098 215A 1.155765 216A 1.158779 217A 1.165015 218A 1.179130 219A 1.183906 220A 1.189439 221A 1.190342 222A 1.200898 223A 1.201520 224A 1.204998 225A 1.211831 226A 1.228107 227A 1.229565 228A 1.249028 229A 1.251375 230A 1.255745 231A 1.257613 232A 1.273510 233A 1.283296 234A 1.302872 235A 1.308839 236A 1.319843 237A 1.337610 238A 1.359223 239A 1.359235 240A 1.400288 241A 1.400497 242A 1.431189 243A 1.449423 244A 1.460330 245A 1.468517 246A 1.493462 247A 1.524176 248A 1.528612 249A 1.529697 250A 1.534341 251A 1.554394 252A 1.562358 253A 1.566384 254A 1.574230 255A 1.582218 256A 1.588576 257A 1.603809 258A 1.611873 259A 1.628133 260A 1.632464 261A 1.636189 262A 1.638443 263A 1.648822 264A 1.659761 265A 1.659774 266A 1.660536 267A 1.667358 268A 1.670885 269A 1.672836 270A 1.693659 271A 1.702304 272A 1.710172 273A 1.723407 274A 1.729831 275A 1.741444 276A 1.750749 277A 1.774643 278A 1.793821 279A 1.810714 280A 1.817470 281A 1.826730 282A 1.831372 283A 1.836835 284A 1.843553 285A 1.843886 286A 1.851429 287A 1.855956 288A 1.860780 289A 1.904950 290A 1.911425 291A 1.919803 292A 1.921774 293A 1.925873 294A 1.935744 295A 1.951459 296A 1.951542 297A 1.960441 298A 1.963033 299A 1.971486 300A 1.997925 301A 1.999329 302A 2.006236 303A 2.009500 304A 2.011653 305A 2.020762 306A 2.025416 307A 2.035611 308A 2.040142 309A 2.041525 310A 2.049915 311A 2.051867 312A 2.063263 313A 2.063577 314A 2.070579 315A 2.081139 316A 2.102084 317A 2.119810 318A 2.125596 319A 2.131683 320A 2.141480 321A 2.158524 322A 2.178604 323A 2.203626 324A 2.208493 325A 2.222337 326A 2.224617 327A 2.245974 328A 2.268793 329A 2.282439 330A 2.287217 331A 2.298065 332A 2.324504 333A 2.325141 334A 2.343617 335A 2.355374 336A 2.361249 337A 2.368605 338A 2.389158 339A 2.391291 340A 2.401750 341A 2.404809 342A 2.414557 343A 2.416470 344A 2.447273 345A 2.487131 346A 2.508180 347A 2.521376 348A 2.524210 349A 2.551323 350A 2.554258 351A 2.586822 352A 2.590966 353A 2.597311 354A 2.636381 355A 2.653789 356A 2.658754 357A 2.663411 358A 2.673303 359A 2.692352 360A 2.704883 361A 2.709042 362A 2.715532 363A 2.718052 364A 2.720572 365A 2.735890 366A 2.741769 367A 2.743652 368A 2.749551 369A 2.756347 370A 2.764104 371A 2.783812 372A 2.785503 373A 2.789134 374A 2.791196 375A 2.811279 376A 2.819077 377A 2.819590 378A 2.822287 379A 2.824188 380A 2.825996 381A 2.826701 382A 2.840201 383A 2.853212 384A 2.868384 385A 2.879552 386A 2.886496 387A 2.888869 388A 2.898915 389A 2.906735 390A 2.914520 391A 2.919362 392A 2.941537 393A 2.950132 394A 2.991115 395A 2.992116 396A 2.997016 397A 3.001572 398A 3.035807 399A 3.053668 400A 3.056589 401A 3.057427 402A 3.067961 403A 3.077863 404A 3.126820 405A 3.129654 406A 3.160543 407A 3.188314 408A 3.201353 409A 3.206751 410A 3.289717 411A 3.290677 412A 3.292360 413A 3.302890 414A 3.327261 415A 3.366409 416A 3.430444 417A 3.434109 418A 3.443017 419A 3.478226 420A 3.489516 421A 3.489748 422A 3.494848 423A 3.501103 424A 3.512105 425A 3.533367 426A 3.558969 427A 3.561465 428A 3.589210 429A 3.591737 430A 3.627286 431A 3.651879 432A 3.692635 433A 3.713737 434A 3.747451 435A 3.752926 436A 3.763373 437A 3.765830 438A 3.788990 439A 3.806401 440A 3.808037 441A 4.129622 442A 4.130180 443A 4.138002 444A 4.141454 445A 4.280170 446A 4.283859 447A 4.303059 448A 4.336278 449A 4.352418 450A 4.355515 451A 4.386777 452A 4.518757 453A 4.757236 454A 4.923979 455A 4.932608 456A 4.933904 457A 4.954019 458A 4.956931 459A 23.527012 460A 23.667769 461A 23.819636 462A 23.907333 463A 23.943575 464A 23.956299 465A 24.003851 466A 24.040314 467A 24.044291 468A 24.083452 469A 24.106071 470A 24.110874 471A 24.200665 472A 24.220997 473A 24.224745 474A 24.235452 475A 24.236511 476A 24.237801 477A 24.255931 478A 24.267916 479A 24.304358 480A 24.304815 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04155980350197 => Energetics <= Nuclear Repulsion Energy = 1489.9216566328830140 One-Electron Energy = -4120.6054335856424586 Two-Electron Energy = 1884.8997551942436530 DFT Exchange-Correlation Energy = -101.2575380449857789 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415598035012863 UHF NO Occupations: HONO-2 : 72 A 1.9981256 HONO-1 : 73 A 1.9975673 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024327 LUNO+1 : 76 A 0.0018744 LUNO+2 : 77 A 0.0008414 LUNO+3 : 78 A 0.0005900 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0001 Z: -0.0380 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0007 Z: 0.0350 Dipole Moment: [e a0] X: -0.0000 Y: -0.0008 Z: -0.0030 Total: 0.0032 Dipole Moment: [D] X: -0.0000 Y: -0.0020 Z: -0.0077 Total: 0.0080 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:23:34 2022 Module time: user time = 5029.69 seconds = 83.83 minutes system time = 174.28 seconds = 2.90 minutes total time = 270 seconds = 4.50 minutes Total time: user time = 68876.78 seconds = 1147.95 minutes system time = 2348.77 seconds = 39.15 minutes total time = 3788 seconds = 63.13 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:23:34 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.718301407871 6.146234373532 -0.082655969918 12.000000000000 C 0.698432308696 6.148520623724 -0.081286611421 12.000000000000 C -0.698456943759 -6.148563812493 0.063163543174 12.000000000000 C 0.718277912159 -6.146261337273 0.064531866476 12.000000000000 C -1.406268109187 4.953524157032 -0.057800814775 12.000000000000 C 1.390239320425 4.958068607669 -0.057722821196 12.000000000000 C -1.390248608761 -4.958092524170 0.048319316170 12.000000000000 C 1.406253290903 -4.953532504497 0.048389723479 12.000000000000 C -1.404986752867 2.470516106895 -0.019204487258 12.000000000000 C 1.397001656376 2.475083659863 -0.018354374782 12.000000000000 C -1.396988324722 -2.475070824617 0.026276965288 12.000000000000 C 1.404995615908 -2.470498221356 0.027121047244 12.000000000000 C -1.403123753605 -0.002278666194 0.006899758510 12.000000000000 C 1.403143330853 0.002304404775 0.008538960955 12.000000000000 C -0.730402017603 3.700358729640 -0.038398557495 12.000000000000 C 0.718454118711 3.702707017281 -0.037684693314 12.000000000000 C -0.718453391680 -3.702709183623 0.038508934515 12.000000000000 C 0.730403444003 -3.700351065497 0.039219776642 12.000000000000 C -0.732753767038 1.234509717473 -0.005332660107 12.000000000000 C 0.728781726722 1.236882841144 -0.004840674473 12.000000000000 C -0.728765236069 -1.236860922145 0.017612981210 12.000000000000 C 0.732770029380 -1.234485611909 0.018103716091 12.000000000000 H -1.259100570895 7.087890443912 -0.099974466288 1.007825032230 H 1.236168014118 7.091887742937 -0.099647288609 1.007825032230 H -1.236205070739 -7.091947054217 0.073085899155 1.007825032230 H 1.259067460223 -7.087928127697 0.073410026450 1.007825032230 H -2.493189301290 4.950844619699 -0.055971997817 1.007825032230 H 2.477166439154 4.958903470248 -0.057660082033 1.007825032230 H -2.477176252741 -4.958929318923 0.047457205135 1.007825032230 H 2.493174004242 -4.950846949867 0.045757608823 1.007825032230 H -2.492441150848 2.470320802633 -0.018891481102 1.007825032230 H 2.484455012179 2.478407345844 -0.017039964239 1.007825032230 H -2.484441579151 -2.478395104484 0.025372552845 1.007825032230 H 2.492450209461 -2.470300369248 0.027214316330 1.007825032230 H -2.490367713713 -0.004040670926 0.006199378862 1.007825032230 H 2.490387622111 0.004066905561 0.010146433665 1.007825032230 Nuclear repulsion = 1489.921656632883014 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740541 Total Blocks = 5452 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000119217826 0.000091573537 -0.000367401296 2 -0.000089769695 0.000063066053 0.000082983909 3 0.000045646892 -0.000025522748 -0.000022283195 4 -0.000077927413 -0.000045280217 0.000428475593 5 -0.000139914929 -0.000115353457 0.000320838092 6 0.000118030604 -0.000077167681 0.000191308055 7 -0.000068991443 0.000055545012 -0.000316803173 8 0.000091050484 0.000101630357 -0.000446672099 9 -0.000115019357 -0.000129684491 0.000149284810 10 0.000103476900 -0.000108758157 0.000107471108 11 -0.000083218243 0.000079275625 -0.000180943602 12 0.000097606621 0.000106494736 -0.000222937279 13 -0.000083172652 -0.000026341358 -0.000002786582 14 0.000085572852 -0.000005038954 0.000017800246 15 0.000122752184 0.000064454285 -0.000301395988 16 -0.000112260337 0.000046389629 -0.000064875560 17 0.000083949398 -0.000071720266 0.000165973002 18 -0.000093399664 -0.000089541378 0.000402830473 19 0.000039450526 0.000033290738 -0.000004003431 20 -0.000034298637 0.000019059645 -0.000095186207 21 0.000023816604 -0.000036664252 0.000101447291 22 -0.000027504435 -0.000053760403 0.000010427541 23 -0.000019091270 0.000129184338 -0.000005729613 24 0.000009825911 0.000117156646 -0.000036277340 25 0.000006820072 -0.000057332161 0.000003671940 26 -0.000004546236 -0.000065465123 -0.000026945284 27 0.000024740587 -0.000018392685 0.000056688181 28 -0.000024218153 -0.000018247901 -0.000047308969 29 0.000023743283 0.000016734974 0.000046447340 30 -0.000023998031 0.000020871089 -0.000057589773 31 0.000037169758 -0.000011790546 0.000013819490 32 -0.000034432967 -0.000013029538 0.000026341432 33 0.000034968415 0.000011440822 0.000009994192 34 -0.000037031108 0.000013229356 0.000022495086 35 0.000040219830 -0.000000201751 -0.000005798983 36 -0.000039260878 -0.000000124890 0.000047287678 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:24:30 2022 Module time: user time = 834.30 seconds = 13.91 minutes system time = 23.72 seconds = 0.40 minutes total time = 56 seconds = 0.93 minutes Total time: user time = 69711.15 seconds = 1161.85 minutes system time = 2372.49 seconds = 39.54 minutes total time = 3844 seconds = 64.07 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3573929364 11.6146996689 -0.1561971458 C 1.3198457806 11.6190200556 -0.1536094333 C -1.3198923341 -11.6191016705 0.1193617977 C 1.3573485359 -11.6147506229 0.1219475540 C -2.6574615853 9.3608040126 -0.1092277098 C 2.6271715644 9.3693917797 -0.1090803232 C -2.6271891169 -9.3694369754 0.0913102741 C 2.6574335828 -9.3608197871 0.0914433247 C -2.6550401728 4.6685988306 -0.0362912213 C 2.6399505274 4.6772302547 -0.0346847415 C -2.6399253342 -4.6772059996 0.0496562678 C 2.6550569215 -4.6685650318 0.0512513515 C -2.6515196144 -0.0043060550 0.0130386539 C 2.6515566101 0.0043546939 0.0161362976 C -1.3802597748 6.9926645650 -0.0725627573 C 1.3576815181 6.9971021855 -0.0712137495 C -1.3576801442 -6.9971062793 0.0727713396 C 1.3802624703 -6.9926500818 0.0741146366 C -1.3847039371 2.3328852652 -0.0100772671 C 1.3771978687 2.3373698190 -0.0091475490 C -1.3771667059 -2.3373283981 0.0332837107 C 1.3847346685 -2.3328397123 0.0342110653 H -2.3793552434 13.3941717462 -0.1889243608 H 2.3360189917 13.4017255466 -0.1883060846 H -2.3360890186 -13.4018376287 0.1381123330 H 2.3792926733 -13.3942429583 0.1387248449 H -4.7114449584 9.3557404209 -0.1057717466 H 4.6811661372 9.3709694414 -0.1089617634 H -4.6811846822 -9.3710182883 0.0896811204 H 4.7114160511 -9.3557448243 0.0864693488 H -4.7100311589 4.6682297590 -0.0356997254 H 4.6949395440 4.6835111110 -0.0322008656 H -4.6949141593 -4.6834879781 0.0479471760 H 4.7100482772 -4.6681911455 0.0514276046 H -4.7061129306 -0.0076357614 0.0117151282 H 4.7061505520 0.0076853377 0.0191739808 0.0001192178 0.0000915735 -0.0003674013 -0.0000897697 0.0000630661 0.0000829839 0.0000456469 -0.0000255227 -0.0000222832 -0.0000779274 -0.0000452802 0.0004284756 -0.0001399149 -0.0001153535 0.0003208381 0.0001180306 -0.0000771677 0.0001913081 -0.0000689914 0.0000555450 -0.0003168032 0.0000910505 0.0001016304 -0.0004466721 -0.0001150194 -0.0001296845 0.0001492848 0.0001034769 -0.0001087582 0.0001074711 -0.0000832182 0.0000792756 -0.0001809436 0.0000976066 0.0001064947 -0.0002229373 -0.0000831727 -0.0000263414 -0.0000027866 0.0000855729 -0.0000050390 0.0000178002 0.0001227522 0.0000644543 -0.0003013960 -0.0001122603 0.0000463896 -0.0000648756 0.0000839494 -0.0000717203 0.0001659730 -0.0000933997 -0.0000895414 0.0004028305 0.0000394505 0.0000332907 -0.0000040034 -0.0000342986 0.0000190596 -0.0000951862 0.0000238166 -0.0000366643 0.0001014473 -0.0000275044 -0.0000537604 0.0000104275 -0.0000190913 0.0001291843 -0.0000057296 0.0000098259 0.0001171566 -0.0000362773 0.0000068201 -0.0000573322 0.0000036719 -0.0000045462 -0.0000654651 -0.0000269453 0.0000247406 -0.0000183927 0.0000566882 -0.0000242182 -0.0000182479 -0.0000473090 0.0000237433 0.0000167350 0.0000464473 -0.0000239980 0.0000208711 -0.0000575898 0.0000371698 -0.0000117905 0.0000138195 -0.0000344330 -0.0000130295 0.0000263414 0.0000349684 0.0000114408 0.0000099942 -0.0000370311 0.0000132294 0.0000224951 0.0000402198 -0.0000002018 -0.0000057990 -0.0000392609 -0.0000001249 0.0000472877 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.357393 -0.718301 R(1,Y) = 11.614700 6.146234 R(1,Z) = -0.156197 -0.082656 R(2,X) = 1.319846 0.698432 R(2,Y) = 11.619020 6.148521 R(2,Z) = -0.153609 -0.081287 R(3,X) = -1.319892 -0.698457 R(3,Y) = -11.619102 -6.148564 R(3,Z) = 0.119362 0.063164 R(4,X) = 1.357349 0.718278 R(4,Y) = -11.614751 -6.146261 R(4,Z) = 0.121948 0.064532 R(5,X) = -2.657462 -1.406268 R(5,Y) = 9.360804 4.953524 R(5,Z) = -0.109228 -0.057801 R(6,X) = 2.627172 1.390239 R(6,Y) = 9.369392 4.958069 R(6,Z) = -0.109080 -0.057723 R(7,X) = -2.627189 -1.390249 R(7,Y) = -9.369437 -4.958093 R(7,Z) = 0.091310 0.048319 R(8,X) = 2.657434 1.406253 R(8,Y) = -9.360820 -4.953532 R(8,Z) = 0.091443 0.048390 R(9,X) = -2.655040 -1.404987 R(9,Y) = 4.668599 2.470516 R(9,Z) = -0.036291 -0.019204 R(10,X) = 2.639951 1.397002 R(10,Y) = 4.677230 2.475084 R(10,Z) = -0.034685 -0.018354 R(11,X) = -2.639925 -1.396988 R(11,Y) = -4.677206 -2.475071 R(11,Z) = 0.049656 0.026277 R(12,X) = 2.655057 1.404996 R(12,Y) = -4.668565 -2.470498 R(12,Z) = 0.051251 0.027121 R(13,X) = -2.651520 -1.403124 R(13,Y) = -0.004306 -0.002279 R(13,Z) = 0.013039 0.006900 R(14,X) = 2.651557 1.403143 R(14,Y) = 0.004355 0.002304 R(14,Z) = 0.016136 0.008539 R(15,X) = -1.380260 -0.730402 R(15,Y) = 6.992665 3.700359 R(15,Z) = -0.072563 -0.038399 R(16,X) = 1.357682 0.718454 R(16,Y) = 6.997102 3.702707 R(16,Z) = -0.071214 -0.037685 R(17,X) = -1.357680 -0.718453 R(17,Y) = -6.997106 -3.702709 R(17,Z) = 0.072771 0.038509 R(18,X) = 1.380262 0.730403 R(18,Y) = -6.992650 -3.700351 R(18,Z) = 0.074115 0.039220 R(19,X) = -1.384704 -0.732754 R(19,Y) = 2.332885 1.234510 R(19,Z) = -0.010077 -0.005333 R(20,X) = 1.377198 0.728782 R(20,Y) = 2.337370 1.236883 R(20,Z) = -0.009148 -0.004841 R(21,X) = -1.377167 -0.728765 R(21,Y) = -2.337328 -1.236861 R(21,Z) = 0.033284 0.017613 R(22,X) = 1.384735 0.732770 R(22,Y) = -2.332840 -1.234486 R(22,Z) = 0.034211 0.018104 R(23,X) = -2.379355 -1.259101 R(23,Y) = 13.394172 7.087890 R(23,Z) = -0.188924 -0.099974 R(24,X) = 2.336019 1.236168 R(24,Y) = 13.401726 7.091888 R(24,Z) = -0.188306 -0.099647 R(25,X) = -2.336089 -1.236205 R(25,Y) = -13.401838 -7.091947 R(25,Z) = 0.138112 0.073086 R(26,X) = 2.379293 1.259067 R(26,Y) = -13.394243 -7.087928 R(26,Z) = 0.138725 0.073410 R(27,X) = -4.711445 -2.493189 R(27,Y) = 9.355740 4.950845 R(27,Z) = -0.105772 -0.055972 R(28,X) = 4.681166 2.477166 R(28,Y) = 9.370969 4.958903 R(28,Z) = -0.108962 -0.057660 R(29,X) = -4.681185 -2.477176 R(29,Y) = -9.371018 -4.958929 R(29,Z) = 0.089681 0.047457 R(30,X) = 4.711416 2.493174 R(30,Y) = -9.355745 -4.950847 R(30,Z) = 0.086469 0.045758 R(31,X) = -4.710031 -2.492441 R(31,Y) = 4.668230 2.470321 R(31,Z) = -0.035700 -0.018891 R(32,X) = 4.694940 2.484455 R(32,Y) = 4.683511 2.478407 R(32,Z) = -0.032201 -0.017040 R(33,X) = -4.694914 -2.484442 R(33,Y) = -4.683488 -2.478395 R(33,Z) = 0.047947 0.025373 R(34,X) = 4.710048 2.492450 R(34,Y) = -4.668191 -2.470300 R(34,Z) = 0.051428 0.027214 R(35,X) = -4.706113 -2.490368 R(35,Y) = -0.007636 -0.004041 R(35,Z) = 0.011715 0.006199 R(36,X) = 4.706151 2.490388 R(36,Y) = 0.007685 0.004067 R(36,Z) = 0.019174 0.010146 Current energy : -847.0415598035 Energy change for the previous step: Projected : -0.0015877282 Actual : 0.0000057224 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 9 8 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 36.07149 1.00000 1 1 14.88679 1.67851 1 2 5.06888 2.45261 1 3 1.42849 2.98338 1 4 0.67036 3.16596 1 5 0.52112 3.22194 1 6 0.50053 3.23113 1 7 0.50000 3.23138 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: -0.0221133814 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.718301 -0.000982 -0.056538 -0.774839 2 R(1,Y) = 6.146234 -0.000754 -0.006613 6.139621 3 R(1,Z) = -0.082656 0.003027 0.024661 -0.057995 4 R(2,X) = 0.698432 0.000740 -0.056449 0.641984 5 R(2,Y) = 6.148521 -0.000520 0.006418 6.154939 6 R(2,Z) = -0.081287 -0.000684 0.025681 -0.055605 7 R(3,X) = -0.698457 -0.000376 0.056460 -0.641997 8 R(3,Y) = -6.148564 0.000210 -0.006490 -6.155054 9 R(3,Z) = 0.063164 0.000184 -0.017981 0.045183 10 R(4,X) = 0.718278 0.000642 0.056552 0.774830 11 R(4,Y) = -6.146261 0.000373 0.006533 -6.139729 12 R(4,Z) = 0.064532 -0.003530 -0.016959 0.047573 13 R(5,X) = -1.406268 0.001153 -0.045592 -1.451860 14 R(5,Y) = 4.953524 0.000950 -0.012936 4.940588 15 R(5,Z) = -0.057801 -0.002643 0.008832 -0.048969 16 R(6,X) = 1.390239 -0.000972 -0.045563 1.344676 17 R(6,Y) = 4.958069 0.000636 0.012945 4.971013 18 R(6,Z) = -0.057723 -0.001576 0.012849 -0.044874 19 R(7,X) = -1.390249 0.000568 0.045576 -1.344673 20 R(7,Y) = -4.958093 -0.000458 -0.012968 -4.971061 21 R(7,Z) = 0.048319 0.002610 -0.009195 0.039124 22 R(8,X) = 1.406253 -0.000750 0.045591 1.451845 23 R(8,Y) = -4.953532 -0.000837 0.012908 -4.940625 24 R(8,Z) = 0.048390 0.003680 -0.005172 0.043217 25 R(9,X) = -1.404987 0.000948 -0.022774 -1.427760 26 R(9,Y) = 2.470516 0.001068 -0.012906 2.457610 27 R(9,Z) = -0.019204 -0.001230 -0.004135 -0.023340 28 R(10,X) = 1.397002 -0.000853 -0.022724 1.374277 29 R(10,Y) = 2.475084 0.000896 0.013067 2.488150 30 R(10,Z) = -0.018354 -0.000885 -0.001549 -0.019903 31 R(11,X) = -1.396988 0.000686 0.022721 -1.374267 32 R(11,Y) = -2.475071 -0.000653 -0.013012 -2.488083 33 R(11,Z) = 0.026277 0.001491 -0.003445 0.022832 34 R(12,X) = 1.404996 -0.000804 0.022760 1.427756 35 R(12,Y) = -2.470498 -0.000877 0.012959 -2.457540 36 R(12,Z) = 0.027121 0.001837 -0.000855 0.026266 37 R(13,X) = -1.403124 0.000685 -0.000042 -1.403166 38 R(13,Y) = -0.002279 0.000217 -0.012984 -0.015263 39 R(13,Z) = 0.006900 0.000023 -0.005161 0.001738 40 R(14,X) = 1.403143 -0.000705 0.000028 1.403171 41 R(14,Y) = 0.002304 0.000042 0.013065 0.015369 42 R(14,Z) = 0.008539 -0.000147 -0.003468 0.005071 43 R(15,X) = -0.730402 -0.001011 -0.034016 -0.764418 44 R(15,Y) = 3.700359 -0.000531 -0.006695 3.693664 45 R(15,Z) = -0.038399 0.002483 0.003593 -0.034806 46 R(16,X) = 0.718454 0.000925 -0.033976 0.684478 47 R(16,Y) = 3.702707 -0.000382 0.006653 3.709360 48 R(16,Z) = -0.037685 0.000534 0.004958 -0.032727 49 R(17,X) = -0.718453 -0.000692 0.033974 -0.684480 50 R(17,Y) = -3.702709 0.000591 -0.006628 -3.709337 51 R(17,Z) = 0.038509 -0.001367 -0.006541 0.031968 52 R(18,X) = 0.730403 0.000769 0.034016 0.764419 53 R(18,Y) = -3.700351 0.000738 0.006715 -3.693636 54 R(18,Z) = 0.039220 -0.003319 -0.005175 0.034045 55 R(19,X) = -0.732754 -0.000325 -0.011345 -0.744099 56 R(19,Y) = 1.234510 -0.000274 -0.006705 1.227805 57 R(19,Z) = -0.005333 0.000033 -0.004633 -0.009966 58 R(20,X) = 0.728782 0.000283 -0.011353 0.717429 59 R(20,Y) = 1.236883 -0.000157 0.006765 1.243647 60 R(20,Z) = -0.004841 0.000784 -0.003338 -0.008179 61 R(21,X) = -0.728765 -0.000196 0.011341 -0.717424 62 R(21,Y) = -1.236861 0.000302 -0.006691 -1.243552 63 R(21,Z) = 0.017613 -0.000836 -0.003991 0.013622 64 R(22,X) = 0.732770 0.000227 0.011333 0.744103 65 R(22,Y) = -1.234486 0.000443 0.006777 -1.227709 66 R(22,Z) = 0.018104 -0.000086 -0.002695 0.015409 67 R(23,X) = -1.259101 0.000157 -0.065246 -1.324347 68 R(23,Y) = 7.087890 -0.001064 -0.011557 7.076333 69 R(23,Z) = -0.099974 0.000047 0.032727 -0.067248 70 R(24,X) = 1.236168 -0.000081 -0.065152 1.171016 71 R(24,Y) = 7.091888 -0.000965 0.011231 7.103119 72 R(24,Z) = -0.099647 0.000299 0.036228 -0.063419 73 R(25,X) = -1.236205 -0.000056 0.065166 -1.171039 74 R(25,Y) = -7.091947 0.000472 -0.011343 -7.103290 75 R(25,Z) = 0.073086 -0.000030 -0.024242 0.048844 76 R(26,X) = 1.259067 0.000037 0.065269 1.324337 77 R(26,Y) = -7.087928 0.000539 0.011438 -7.076490 78 R(26,Z) = 0.073410 0.000222 -0.020736 0.052674 79 R(27,X) = -2.493189 -0.000204 -0.045638 -2.538827 80 R(27,Y) = 4.950845 0.000152 -0.023031 4.927814 81 R(27,Z) = -0.055972 -0.000467 0.005297 -0.050675 82 R(28,X) = 2.477166 0.000200 -0.045500 2.431666 83 R(28,Y) = 4.958903 0.000150 0.022937 4.981841 84 R(28,Z) = -0.057660 0.000390 0.014424 -0.043236 85 R(29,X) = -2.477176 -0.000196 0.045513 -2.431664 86 R(29,Y) = -4.958929 -0.000138 -0.022958 -4.981887 87 R(29,Z) = 0.047457 -0.000383 -0.010304 0.037153 88 R(30,X) = 2.493174 0.000198 0.045637 2.538811 89 R(30,Y) = -4.950847 -0.000172 0.023006 -4.927841 90 R(30,Z) = 0.045758 0.000474 -0.001167 0.044591 91 R(31,X) = -2.492441 -0.000306 -0.022842 -2.515283 92 R(31,Y) = 2.470321 0.000097 -0.023011 2.447309 93 R(31,Z) = -0.018891 -0.000114 -0.005385 -0.024276 94 R(32,X) = 2.484455 0.000284 -0.022662 2.461793 95 R(32,Y) = 2.478407 0.000107 0.023076 2.501483 96 R(32,Z) = -0.017040 -0.000217 -0.001229 -0.018269 97 R(33,X) = -2.484442 -0.000288 0.022659 -2.461783 98 R(33,Y) = -2.478395 -0.000094 -0.023018 -2.501413 99 R(33,Z) = 0.025373 -0.000082 -0.004019 0.021353 100 R(34,X) = 2.492450 0.000305 0.022828 2.515278 101 R(34,Y) = -2.470300 -0.000109 0.023067 -2.447233 102 R(34,Z) = 0.027214 -0.000185 0.000142 0.027356 103 R(35,X) = -2.490368 -0.000331 -0.000109 -2.490477 104 R(35,Y) = -0.004041 0.000002 -0.023045 -0.027086 105 R(35,Z) = 0.006199 0.000048 -0.005463 0.000736 106 R(36,X) = 2.490388 0.000323 0.000094 2.490482 107 R(36,Y) = 0.004067 0.000001 0.023129 0.027196 108 R(36,Z) = 0.010146 -0.000390 -0.003592 0.006554 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 10 -847.04155980 5.72e-06 4.47e-04 1.20e-04 o 1.23e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7748393671 6.1396211902 -0.0579951486 C 0.6419835611 6.1549385028 -0.0556053514 C -0.6419971287 -6.1550539909 0.0451829296 C 0.7748300585 -6.1397288086 0.0475732435 C -1.4518598647 4.9405882782 -0.0489691446 C 1.3446760505 4.9710131310 -0.0448736700 C -1.3446730639 -4.9710609711 0.0391239484 C 1.4518445111 -4.9406245446 0.0432174989 C -1.4277603122 2.4576104720 -0.0233399785 C 1.3742772374 2.4881503883 -0.0199028865 C -1.3742668654 -2.4880832320 0.0228320753 C 1.4277558839 -2.4575395825 0.0262664506 C -1.4031655548 -0.0152631295 0.0017383346 C 1.4031709065 0.0153692862 0.0050709199 C -0.7644184492 3.6936635607 -0.0348058713 C 0.6844777851 3.7093604788 -0.0327271403 C -0.6844796716 -3.7093374831 0.0319675188 C 0.7644191023 -3.6936356584 0.0340451630 C -0.7440990390 1.2278048276 -0.0099658342 C 0.7174288001 1.2436474576 -0.0081790211 C -0.7174241023 -1.2435522365 0.0136222112 C 0.7441032460 -1.2277086062 0.0154085804 H -1.3243469430 7.0763334556 -0.0672475271 H 1.1710159735 7.1031191071 -0.0634191132 H -1.1710392510 -7.1032903708 0.0488435697 H 1.3243368424 -7.0764900042 0.0526739228 H -2.5388268366 4.9278140229 -0.0506752018 H 2.4316664712 4.9818405773 -0.0432361641 H -2.4316636498 -4.9818871405 0.0371527108 H 2.5388106578 -4.9278414164 0.0445908093 H -2.5152828373 2.4473093786 -0.0242763877 H 2.4617927010 2.5014831700 -0.0182693801 H -2.4617825742 -2.5014126857 0.0213531197 H 2.5152784338 -2.4472329958 0.0273562079 H -2.4904767006 -0.0270857229 0.0007362145 H 2.4904817463 0.0271960005 0.0065540986 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.774838537521 6.139614000615 -0.057449093448 C 0.641984396227 6.154931313316 -0.055059296188 C -0.641996298630 -6.155061228814 0.045728985218 C 0.774830894237 -6.139736046424 0.048119299129 C -1.451859037787 4.940581083917 -0.048423089446 C 1.344676888440 4.971005936809 -0.044327614789 C -1.344672236553 -4.971068204352 0.039670003935 C 1.451845349414 -4.940631777742 0.043763554510 C -1.427759485202 2.457603267890 -0.022793923229 C 1.374278075476 2.488143184382 -0.019356831204 C -1.374266038131 -2.488090455452 0.023378130786 C 1.427756722144 -2.457546805835 0.026812506069 C -1.403164727628 -0.015270343318 0.002284389983 C 1.403171744625 0.015362072526 0.005616975299 C -0.764417619578 3.693656361504 -0.034259816083 C 0.684478620480 3.709353279622 -0.032181085082 C -0.684478841674 -3.709344711417 0.032513574313 C 0.764419937987 -3.693642886652 0.034591218513 C -0.744098209314 1.227797618682 -0.009419778886 C 0.717429635554 1.243640248791 -0.007632965768 C -0.717423272468 -1.243559455132 0.014168266692 C 0.744104081547 -1.227715824725 0.015954635882 H -1.324346115569 7.076326269729 -0.066701472015 H 1.171016810787 7.103111921344 -0.062873058030 H -1.171038422996 -7.103297612468 0.049389625256 H 1.324337680210 -7.076497245763 0.053219978390 H -2.538826013894 4.927806828569 -0.050129146651 H 2.431667313420 4.981833383124 -0.042690108835 H -2.431662826702 -4.981894373827 0.037698766348 H 2.538811500405 -4.927848649459 0.045136864830 H -2.515282014555 2.447302174485 -0.023730332378 H 2.461793543314 2.501475966133 -0.017723324750 H -2.461781751206 -2.501419909230 0.021899175177 H 2.515279276291 -2.447240219114 0.027902263419 H -2.490475877732 -0.027092936738 0.001282269893 H 2.490482588723 0.027188786883 0.007100154049 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:24:30 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.774838537521 6.139614000615 -0.057449093448 12.000000000000 C 0.641984396227 6.154931313316 -0.055059296188 12.000000000000 C -0.641996298630 -6.155061228814 0.045728985218 12.000000000000 C 0.774830894237 -6.139736046424 0.048119299129 12.000000000000 C -1.451859037787 4.940581083917 -0.048423089446 12.000000000000 C 1.344676888440 4.971005936809 -0.044327614789 12.000000000000 C -1.344672236553 -4.971068204352 0.039670003935 12.000000000000 C 1.451845349414 -4.940631777742 0.043763554510 12.000000000000 C -1.427759485202 2.457603267890 -0.022793923229 12.000000000000 C 1.374278075476 2.488143184382 -0.019356831204 12.000000000000 C -1.374266038131 -2.488090455452 0.023378130786 12.000000000000 C 1.427756722144 -2.457546805835 0.026812506069 12.000000000000 C -1.403164727628 -0.015270343318 0.002284389983 12.000000000000 C 1.403171744625 0.015362072526 0.005616975299 12.000000000000 C -0.764417619578 3.693656361504 -0.034259816083 12.000000000000 C 0.684478620480 3.709353279622 -0.032181085082 12.000000000000 C -0.684478841674 -3.709344711417 0.032513574313 12.000000000000 C 0.764419937987 -3.693642886652 0.034591218513 12.000000000000 C -0.744098209314 1.227797618682 -0.009419778886 12.000000000000 C 0.717429635554 1.243640248791 -0.007632965768 12.000000000000 C -0.717423272468 -1.243559455132 0.014168266692 12.000000000000 C 0.744104081547 -1.227715824725 0.015954635882 12.000000000000 H -1.324346115569 7.076326269729 -0.066701472015 1.007825032230 H 1.171016810787 7.103111921344 -0.062873058030 1.007825032230 H -1.171038422996 -7.103297612468 0.049389625256 1.007825032230 H 1.324337680210 -7.076497245763 0.053219978390 1.007825032230 H -2.538826013894 4.927806828569 -0.050129146651 1.007825032230 H 2.431667313420 4.981833383124 -0.042690108835 1.007825032230 H -2.431662826702 -4.981894373827 0.037698766348 1.007825032230 H 2.538811500405 -4.927848649459 0.045136864830 1.007825032230 H -2.515282014555 2.447302174485 -0.023730332378 1.007825032230 H 2.461793543314 2.501475966133 -0.017723324750 1.007825032230 H -2.461781751206 -2.501419909230 0.021899175177 1.007825032230 H 2.515279276291 -2.447240219114 0.027902263419 1.007825032230 H -2.490475877732 -0.027092936738 0.001282269893 1.007825032230 H 2.490482588723 0.027188786883 0.007100154049 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04449 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.73578 B = 116.32925 C = 106.99706 [MHz] Nuclear repulsion = 1489.864167831109398 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740549 Total Blocks = 5486 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3405871412E-05. Reciprocal condition number of the overlap matrix is 6.3828486330E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.03962297273574 -8.47040e+02 1.12440e-04 @DF-UKS iter 1: -847.04155761721586 -1.93464e-03 6.60533e-06 DIIS @DF-UKS iter 2: -847.04156175350363 -4.13629e-06 5.73735e-06 DIIS @DF-UKS iter 3: -847.04156462841911 -2.87492e-06 3.30285e-06 DIIS @DF-UKS iter 4: -847.04156595027143 -1.32185e-06 1.33235e-06 DIIS @DF-UKS iter 5: -847.04156616946966 -2.19198e-07 3.71235e-07 DIIS @DF-UKS iter 6: -847.04156618505203 -1.55824e-08 1.30814e-07 DIIS @DF-UKS iter 7: -847.04156618707566 -2.02363e-09 4.31095e-08 DIIS @DF-UKS iter 8: -847.04156618730576 -2.30102e-10 1.60401e-08 DIIS @DF-UKS iter 9: -847.04156618734851 -4.27463e-11 7.75109e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000791421 ; deviation = 7.914e-05 Nbeta = 73.0000584631 ; deviation = 5.846e-05 Ntotal = 147.0001376052 ; deviation = 1.376e-04 @Spin Contamination Metric: 1.397732465E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639773246E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056309 2A -10.056307 3A -10.055947 4A -10.055945 5A -10.055527 6A -10.055522 7A -10.055099 8A -10.055094 9A -10.054022 10A -10.054020 11A -10.053991 12A -10.053988 13A -10.053855 14A -10.053842 15A -10.053513 16A -10.053510 17A -10.038863 18A -10.038861 19A -10.038844 20A -10.038842 21A -10.032563 22A -10.032553 23A -0.756754 24A -0.747681 25A -0.724622 26A -0.693902 27A -0.661405 28A -0.654398 29A -0.651268 30A -0.628553 31A -0.613624 32A -0.598075 33A -0.557481 34A -0.547186 35A -0.498251 36A -0.494918 37A -0.478687 38A -0.469648 39A -0.463288 40A -0.451557 41A -0.398733 42A -0.396829 43A -0.396018 44A -0.366611 45A -0.358927 46A -0.345947 47A -0.328050 48A -0.326636 49A -0.323736 50A -0.313418 51A -0.303328 52A -0.296315 53A -0.288559 54A -0.281502 55A -0.281159 56A -0.277074 57A -0.275914 58A -0.269073 59A -0.254540 60A -0.241506 61A -0.239523 62A -0.228206 63A -0.210984 64A -0.209682 65A -0.204837 66A -0.195904 67A -0.185125 68A -0.169732 69A -0.160579 70A -0.140580 71A -0.117828 72A -0.101246 73A -0.052555 74A -0.006759 Alpha Virtual: 75A 0.071164 76A 0.102166 77A 0.117566 78A 0.138983 79A 0.146188 80A 0.146204 81A 0.146772 82A 0.158033 83A 0.161356 84A 0.165577 85A 0.178670 86A 0.183124 87A 0.185659 88A 0.198038 89A 0.198718 90A 0.206088 91A 0.213581 92A 0.220786 93A 0.242381 94A 0.261352 95A 0.264998 96A 0.290281 97A 0.306701 98A 0.311811 99A 0.323862 100A 0.351276 101A 0.351404 102A 0.368493 103A 0.370645 104A 0.379130 105A 0.385719 106A 0.391122 107A 0.401447 108A 0.407204 109A 0.410969 110A 0.413297 111A 0.420828 112A 0.426630 113A 0.443079 114A 0.452112 115A 0.464234 116A 0.483180 117A 0.489503 118A 0.492615 119A 0.496592 120A 0.497649 121A 0.500741 122A 0.504696 123A 0.512521 124A 0.514751 125A 0.516442 126A 0.519624 127A 0.523497 128A 0.528088 129A 0.538351 130A 0.538624 131A 0.538665 132A 0.540528 133A 0.543248 134A 0.543311 135A 0.555202 136A 0.566996 137A 0.568649 138A 0.571736 139A 0.578023 140A 0.580192 141A 0.582556 142A 0.587483 143A 0.595624 144A 0.600199 145A 0.601751 146A 0.603508 147A 0.605336 148A 0.608112 149A 0.610168 150A 0.610910 151A 0.627176 152A 0.636016 153A 0.637829 154A 0.641016 155A 0.653840 156A 0.655855 157A 0.676151 158A 0.696032 159A 0.699617 160A 0.705367 161A 0.710240 162A 0.721293 163A 0.722759 164A 0.725153 165A 0.731610 166A 0.738891 167A 0.740844 168A 0.742304 169A 0.743886 170A 0.743894 171A 0.763306 172A 0.766731 173A 0.776925 174A 0.781138 175A 0.797788 176A 0.799608 177A 0.800850 178A 0.824062 179A 0.831566 180A 0.838919 181A 0.840375 182A 0.842204 183A 0.846344 184A 0.880471 185A 0.883373 186A 0.886071 187A 0.895752 188A 0.902546 189A 0.911550 190A 0.916084 191A 0.917661 192A 0.928531 193A 0.929025 194A 0.952229 195A 0.953403 196A 0.965947 197A 0.969031 198A 0.970743 199A 1.001860 200A 1.017346 201A 1.021981 202A 1.035106 203A 1.046542 204A 1.053627 205A 1.073191 206A 1.079217 207A 1.084259 208A 1.089064 209A 1.089790 210A 1.090057 211A 1.115600 212A 1.127287 213A 1.136932 214A 1.151451 215A 1.152794 216A 1.157169 217A 1.163702 218A 1.176667 219A 1.180554 220A 1.185255 221A 1.187223 222A 1.200038 223A 1.200504 224A 1.200826 225A 1.209401 226A 1.224631 227A 1.227098 228A 1.246792 229A 1.250135 230A 1.252853 231A 1.257479 232A 1.269399 233A 1.281365 234A 1.302426 235A 1.307454 236A 1.319290 237A 1.335728 238A 1.357659 239A 1.358094 240A 1.398826 241A 1.398911 242A 1.429597 243A 1.447908 244A 1.458460 245A 1.466709 246A 1.492752 247A 1.522679 248A 1.528195 249A 1.528723 250A 1.533127 251A 1.553448 252A 1.559452 253A 1.561721 254A 1.573323 255A 1.581788 256A 1.587489 257A 1.600441 258A 1.609896 259A 1.624611 260A 1.628602 261A 1.635684 262A 1.636225 263A 1.646714 264A 1.657020 265A 1.658533 266A 1.658572 267A 1.666220 268A 1.667513 269A 1.669227 270A 1.691208 271A 1.701059 272A 1.708678 273A 1.722584 274A 1.728049 275A 1.740953 276A 1.749757 277A 1.772360 278A 1.793532 279A 1.809758 280A 1.816692 281A 1.824453 282A 1.830173 283A 1.835633 284A 1.842616 285A 1.842967 286A 1.848382 287A 1.855099 288A 1.859103 289A 1.902880 290A 1.910990 291A 1.917114 292A 1.918309 293A 1.924925 294A 1.935475 295A 1.946485 296A 1.946499 297A 1.958605 298A 1.961002 299A 1.970067 300A 1.995929 301A 1.996440 302A 2.005360 303A 2.005627 304A 2.010595 305A 2.013468 306A 2.024848 307A 2.035457 308A 2.039165 309A 2.040036 310A 2.047961 311A 2.048838 312A 2.061171 313A 2.062786 314A 2.069318 315A 2.077113 316A 2.099119 317A 2.119505 318A 2.122850 319A 2.131226 320A 2.141471 321A 2.154858 322A 2.178210 323A 2.202803 324A 2.208296 325A 2.221004 326A 2.222119 327A 2.242991 328A 2.264639 329A 2.281613 330A 2.281989 331A 2.295369 332A 2.324238 333A 2.324404 334A 2.342159 335A 2.354535 336A 2.361402 337A 2.365053 338A 2.387746 339A 2.389881 340A 2.399163 341A 2.404976 342A 2.413112 343A 2.415450 344A 2.446567 345A 2.484328 346A 2.507898 347A 2.519030 348A 2.524001 349A 2.549546 350A 2.552944 351A 2.583240 352A 2.587296 353A 2.593661 354A 2.634555 355A 2.650768 356A 2.657593 357A 2.660516 358A 2.672554 359A 2.688904 360A 2.704423 361A 2.708265 362A 2.715313 363A 2.716981 364A 2.719886 365A 2.735053 366A 2.739531 367A 2.740864 368A 2.749193 369A 2.756042 370A 2.763686 371A 2.783553 372A 2.784478 373A 2.788553 374A 2.790633 375A 2.810672 376A 2.813365 377A 2.813875 378A 2.820584 379A 2.821592 380A 2.823475 381A 2.825968 382A 2.831427 383A 2.852308 384A 2.867722 385A 2.875375 386A 2.884929 387A 2.888449 388A 2.897865 389A 2.904896 390A 2.914336 391A 2.918672 392A 2.937727 393A 2.944927 394A 2.985517 395A 2.991057 396A 2.996032 397A 2.998740 398A 3.035038 399A 3.049666 400A 3.051355 401A 3.056540 402A 3.066567 403A 3.076806 404A 3.122906 405A 3.125979 406A 3.157695 407A 3.186258 408A 3.200300 409A 3.205024 410A 3.289178 411A 3.290255 412A 3.291990 413A 3.301859 414A 3.326677 415A 3.365472 416A 3.429661 417A 3.433228 418A 3.441786 419A 3.477919 420A 3.488120 421A 3.488872 422A 3.493785 423A 3.500411 424A 3.511405 425A 3.532260 426A 3.557989 427A 3.560699 428A 3.588739 429A 3.591293 430A 3.626289 431A 3.650743 432A 3.691970 433A 3.712455 434A 3.744917 435A 3.751922 436A 3.760856 437A 3.765102 438A 3.787060 439A 3.803674 440A 3.805340 441A 4.128247 442A 4.128783 443A 4.136972 444A 4.140415 445A 4.279219 446A 4.282551 447A 4.299962 448A 4.334562 449A 4.350031 450A 4.352190 451A 4.384360 452A 4.516500 453A 4.754603 454A 4.922895 455A 4.931106 456A 4.932250 457A 4.952551 458A 4.954850 459A 23.526261 460A 23.667075 461A 23.818897 462A 23.906442 463A 23.942816 464A 23.955376 465A 24.002950 466A 24.039442 467A 24.043542 468A 24.082405 469A 24.106003 470A 24.111089 471A 24.198468 472A 24.219343 473A 24.222914 474A 24.235148 475A 24.235470 476A 24.236098 477A 24.254294 478A 24.266072 479A 24.303950 480A 24.304290 Beta Occupied: 1A -10.056491 2A -10.056489 3A -10.056127 4A -10.056126 5A -10.055131 6A -10.055126 7A -10.054699 8A -10.054694 9A -10.054590 10A -10.054576 11A -10.054245 12A -10.054242 13A -10.053295 14A -10.053293 15A -10.053271 16A -10.053268 17A -10.036738 18A -10.036737 19A -10.036717 20A -10.036715 21A -10.029768 22A -10.029757 23A -0.754909 24A -0.745994 25A -0.722855 26A -0.692098 27A -0.657969 28A -0.652327 29A -0.648785 30A -0.625781 31A -0.613144 32A -0.595280 33A -0.553811 34A -0.542867 35A -0.496490 36A -0.494645 37A -0.476934 38A -0.467764 39A -0.460923 40A -0.448700 41A -0.397972 42A -0.395939 43A -0.394473 44A -0.365302 45A -0.358003 46A -0.344704 47A -0.327192 48A -0.325508 49A -0.323325 50A -0.312495 51A -0.302459 52A -0.295405 53A -0.287341 54A -0.279477 55A -0.276585 56A -0.275774 57A -0.274911 58A -0.264585 59A -0.253898 60A -0.238528 61A -0.236503 62A -0.227656 63A -0.209576 64A -0.209206 65A -0.199299 66A -0.195469 67A -0.176053 68A -0.162918 69A -0.153995 70A -0.132613 71A -0.115863 72A -0.091773 73A -0.035917 Beta Virtual: 74A 0.037049 75A 0.083963 76A 0.100849 77A 0.127706 78A 0.146387 79A 0.146400 80A 0.146810 81A 0.155570 82A 0.158522 83A 0.165900 84A 0.170413 85A 0.179390 86A 0.183526 87A 0.186224 88A 0.198430 89A 0.199260 90A 0.210294 91A 0.214002 92A 0.221488 93A 0.242819 94A 0.262822 95A 0.269277 96A 0.291083 97A 0.310109 98A 0.311500 99A 0.326001 100A 0.351751 101A 0.352984 102A 0.368627 103A 0.371238 104A 0.379216 105A 0.386833 106A 0.391860 107A 0.401267 108A 0.407001 109A 0.411248 110A 0.413923 111A 0.423142 112A 0.429064 113A 0.444688 114A 0.454810 115A 0.465062 116A 0.483781 117A 0.493484 118A 0.494273 119A 0.499181 120A 0.500725 121A 0.505232 122A 0.506516 123A 0.514685 124A 0.518213 125A 0.518243 126A 0.523438 127A 0.524549 128A 0.537073 129A 0.540141 130A 0.542518 131A 0.542817 132A 0.543385 133A 0.543551 134A 0.545219 135A 0.556135 136A 0.569552 137A 0.571941 138A 0.575883 139A 0.579861 140A 0.581900 141A 0.583035 142A 0.588397 143A 0.596653 144A 0.602255 145A 0.604034 146A 0.604553 147A 0.609323 148A 0.611074 149A 0.612383 150A 0.612510 151A 0.627183 152A 0.638616 153A 0.639586 154A 0.642475 155A 0.658483 156A 0.659081 157A 0.678064 158A 0.696531 159A 0.701257 160A 0.706504 161A 0.710977 162A 0.722569 163A 0.725756 164A 0.727927 165A 0.735524 166A 0.739939 167A 0.741594 168A 0.743223 169A 0.744513 170A 0.744636 171A 0.763951 172A 0.768318 173A 0.777012 174A 0.782350 175A 0.798316 176A 0.801275 177A 0.803355 178A 0.825043 179A 0.832461 180A 0.839990 181A 0.841648 182A 0.842847 183A 0.847182 184A 0.881484 185A 0.885565 186A 0.886859 187A 0.898519 188A 0.902997 189A 0.913037 190A 0.916952 191A 0.918623 192A 0.929558 193A 0.930441 194A 0.953780 195A 0.954308 196A 0.967352 197A 0.969904 198A 0.972408 199A 1.003123 200A 1.018729 201A 1.023129 202A 1.036402 203A 1.046577 204A 1.056244 205A 1.076989 206A 1.081540 207A 1.086686 208A 1.089938 209A 1.090669 210A 1.091014 211A 1.117459 212A 1.128402 213A 1.138846 214A 1.153085 215A 1.155813 216A 1.158597 217A 1.164957 218A 1.179079 219A 1.183928 220A 1.189468 221A 1.190434 222A 1.200806 223A 1.201470 224A 1.205025 225A 1.211817 226A 1.228143 227A 1.229462 228A 1.248991 229A 1.251383 230A 1.255720 231A 1.257597 232A 1.273507 233A 1.283257 234A 1.302810 235A 1.308802 236A 1.319744 237A 1.337534 238A 1.359156 239A 1.359192 240A 1.400264 241A 1.400461 242A 1.431168 243A 1.449434 244A 1.460374 245A 1.468542 246A 1.493480 247A 1.524147 248A 1.528598 249A 1.529653 250A 1.534297 251A 1.554307 252A 1.562343 253A 1.566362 254A 1.574147 255A 1.582235 256A 1.588614 257A 1.603774 258A 1.611862 259A 1.628068 260A 1.632396 261A 1.636074 262A 1.638328 263A 1.648775 264A 1.659737 265A 1.659746 266A 1.660406 267A 1.667364 268A 1.670866 269A 1.672701 270A 1.693638 271A 1.702246 272A 1.710136 273A 1.723347 274A 1.729763 275A 1.741474 276A 1.750724 277A 1.774571 278A 1.793742 279A 1.810700 280A 1.817489 281A 1.826632 282A 1.831303 283A 1.836803 284A 1.843550 285A 1.843881 286A 1.851405 287A 1.855901 288A 1.860701 289A 1.904862 290A 1.911362 291A 1.919707 292A 1.921694 293A 1.925869 294A 1.935711 295A 1.951414 296A 1.951477 297A 1.960417 298A 1.963003 299A 1.971488 300A 1.997963 301A 1.999299 302A 2.006144 303A 2.009505 304A 2.011572 305A 2.020648 306A 2.025378 307A 2.035590 308A 2.040168 309A 2.041425 310A 2.049863 311A 2.051724 312A 2.063220 313A 2.063556 314A 2.070488 315A 2.081112 316A 2.101959 317A 2.119754 318A 2.125553 319A 2.131639 320A 2.141446 321A 2.158461 322A 2.178553 323A 2.203627 324A 2.208437 325A 2.222257 326A 2.224555 327A 2.245929 328A 2.268713 329A 2.282305 330A 2.287075 331A 2.298012 332A 2.324385 333A 2.324997 334A 2.343535 335A 2.355300 336A 2.361107 337A 2.368533 338A 2.389059 339A 2.391245 340A 2.401720 341A 2.404694 342A 2.414510 343A 2.416294 344A 2.447224 345A 2.487060 346A 2.508124 347A 2.521305 348A 2.524134 349A 2.551254 350A 2.554164 351A 2.586650 352A 2.590813 353A 2.597190 354A 2.636229 355A 2.653755 356A 2.658585 357A 2.663388 358A 2.673184 359A 2.692328 360A 2.704885 361A 2.708950 362A 2.715537 363A 2.717910 364A 2.720397 365A 2.735798 366A 2.741718 367A 2.743631 368A 2.749469 369A 2.756347 370A 2.764083 371A 2.783829 372A 2.785380 373A 2.789133 374A 2.791159 375A 2.811283 376A 2.819045 377A 2.819587 378A 2.822160 379A 2.824063 380A 2.825942 381A 2.826677 382A 2.840142 383A 2.853233 384A 2.868432 385A 2.879605 386A 2.886324 387A 2.888956 388A 2.898794 389A 2.906726 390A 2.914557 391A 2.919156 392A 2.941454 393A 2.950120 394A 2.991084 395A 2.992053 396A 2.996787 397A 3.001540 398A 3.035587 399A 3.053620 400A 3.056545 401A 3.057222 402A 3.067613 403A 3.077636 404A 3.126531 405A 3.129597 406A 3.160499 407A 3.188246 408A 3.201264 409A 3.206672 410A 3.289607 411A 3.290526 412A 3.292235 413A 3.302632 414A 3.327143 415A 3.366206 416A 3.430286 417A 3.433966 418A 3.442794 419A 3.478107 420A 3.489270 421A 3.489569 422A 3.494763 423A 3.501034 424A 3.512087 425A 3.533350 426A 3.558879 427A 3.561374 428A 3.589284 429A 3.591811 430A 3.627194 431A 3.651701 432A 3.692530 433A 3.713516 434A 3.747272 435A 3.752786 436A 3.763186 437A 3.765584 438A 3.788822 439A 3.806192 440A 3.807845 441A 4.129486 442A 4.130041 443A 4.138034 444A 4.141487 445A 4.280086 446A 4.283756 447A 4.302868 448A 4.336124 449A 4.352241 450A 4.355282 451A 4.386641 452A 4.518679 453A 4.757227 454A 4.923831 455A 4.932539 456A 4.933828 457A 4.953877 458A 4.956790 459A 23.526915 460A 23.667658 461A 23.819527 462A 23.907096 463A 23.943401 464A 23.955976 465A 24.003527 466A 24.039985 467A 24.044053 468A 24.083022 469A 24.105728 470A 24.110670 471A 24.200529 472A 24.220755 473A 24.224333 474A 24.235809 475A 24.236788 476A 24.237589 477A 24.255679 478A 24.267520 479A 24.304543 480A 24.304884 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156618734851 => Energetics <= Nuclear Repulsion Energy = 1489.8641678311093983 One-Electron Energy = -4120.4909199282155896 Two-Electron Energy = 1884.8418716277205931 DFT Exchange-Correlation Energy = -101.2566857179623696 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415661873477120 UHF NO Occupations: HONO-2 : 72 A 1.9981257 HONO-1 : 73 A 1.9975675 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024325 LUNO+1 : 76 A 0.0018743 LUNO+2 : 77 A 0.0008417 LUNO+3 : 78 A 0.0005899 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0002 Z: -0.0190 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0004 Z: 0.0175 Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: -0.0015 Total: 0.0015 Dipole Moment: [D] X: -0.0000 Y: 0.0005 Z: -0.0037 Total: 0.0038 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:28:32 2022 Module time: user time = 4613.23 seconds = 76.89 minutes system time = 154.33 seconds = 2.57 minutes total time = 242 seconds = 4.03 minutes Total time: user time = 74326.58 seconds = 1238.78 minutes system time = 2526.91 seconds = 42.12 minutes total time = 4086 seconds = 68.10 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:28:32 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.774838537521 6.139614000615 -0.057449093448 12.000000000000 C 0.641984396227 6.154931313316 -0.055059296188 12.000000000000 C -0.641996298630 -6.155061228814 0.045728985218 12.000000000000 C 0.774830894237 -6.139736046424 0.048119299129 12.000000000000 C -1.451859037787 4.940581083917 -0.048423089446 12.000000000000 C 1.344676888440 4.971005936809 -0.044327614789 12.000000000000 C -1.344672236553 -4.971068204352 0.039670003935 12.000000000000 C 1.451845349414 -4.940631777742 0.043763554510 12.000000000000 C -1.427759485202 2.457603267890 -0.022793923229 12.000000000000 C 1.374278075476 2.488143184382 -0.019356831204 12.000000000000 C -1.374266038131 -2.488090455452 0.023378130786 12.000000000000 C 1.427756722144 -2.457546805835 0.026812506069 12.000000000000 C -1.403164727628 -0.015270343318 0.002284389983 12.000000000000 C 1.403171744625 0.015362072526 0.005616975299 12.000000000000 C -0.764417619578 3.693656361504 -0.034259816083 12.000000000000 C 0.684478620480 3.709353279622 -0.032181085082 12.000000000000 C -0.684478841674 -3.709344711417 0.032513574313 12.000000000000 C 0.764419937987 -3.693642886652 0.034591218513 12.000000000000 C -0.744098209314 1.227797618682 -0.009419778886 12.000000000000 C 0.717429635554 1.243640248791 -0.007632965768 12.000000000000 C -0.717423272468 -1.243559455132 0.014168266692 12.000000000000 C 0.744104081547 -1.227715824725 0.015954635882 12.000000000000 H -1.324346115569 7.076326269729 -0.066701472015 1.007825032230 H 1.171016810787 7.103111921344 -0.062873058030 1.007825032230 H -1.171038422996 -7.103297612468 0.049389625256 1.007825032230 H 1.324337680210 -7.076497245763 0.053219978390 1.007825032230 H -2.538826013894 4.927806828569 -0.050129146651 1.007825032230 H 2.431667313420 4.981833383124 -0.042690108835 1.007825032230 H -2.431662826702 -4.981894373827 0.037698766348 1.007825032230 H 2.538811500405 -4.927848649459 0.045136864830 1.007825032230 H -2.515282014555 2.447302174485 -0.023730332378 1.007825032230 H 2.461793543314 2.501475966133 -0.017723324750 1.007825032230 H -2.461781751206 -2.501419909230 0.021899175177 1.007825032230 H 2.515279276291 -2.447240219114 0.027902263419 1.007825032230 H -2.490475877732 -0.027092936738 0.001282269893 1.007825032230 H 2.490482588723 0.027188786883 0.007100154049 1.007825032230 Nuclear repulsion = 1489.864167831109398 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740549 Total Blocks = 5486 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000032691355 -0.000005110731 0.000031321799 2 0.000135770675 -0.000004448335 0.000113958485 3 -0.000131431707 -0.000003631181 -0.000103463646 4 -0.000041319030 -0.000012468320 -0.000020484556 5 -0.000087521328 -0.000050036163 -0.000170062006 6 -0.000011436050 0.000106314239 -0.000210384347 7 0.000006462135 -0.000108161831 0.000180804270 8 0.000095897359 0.000066422134 0.000140622748 9 -0.000128404037 -0.000073145660 -0.000029930777 10 0.000043735901 0.000087303616 -0.000055922755 11 -0.000038684400 -0.000083418519 0.000024453018 12 0.000125492952 0.000082581230 -0.000001344960 13 -0.000094349567 -0.000102693032 0.000001184004 14 0.000095794432 0.000101460096 0.000004197059 15 0.000102678552 0.000101149948 0.000070859082 16 -0.000001019009 -0.000019993726 0.000136809035 17 0.000001719235 0.000033787536 -0.000108229747 18 -0.000099250203 -0.000092376756 -0.000042346586 19 0.000079210314 0.000096073718 -0.000031548803 20 -0.000029666710 -0.000050431752 -0.000009773851 21 0.000028610269 0.000054510001 0.000016073696 22 -0.000076673450 -0.000094360409 0.000037836290 23 -0.000039962137 0.000113358568 0.000012151428 24 -0.000032279472 -0.000020416933 0.000000600005 25 0.000023564512 0.000000106456 -0.000010505042 26 0.000040959657 -0.000124478567 -0.000022557483 27 -0.000055452955 -0.000024383271 0.000017420492 28 0.000052737921 -0.000017424304 0.000022910666 29 -0.000052680418 0.000016025640 -0.000026461719 30 0.000054182584 0.000027268323 -0.000020921954 31 -0.000043704858 -0.000023196984 0.000023357859 32 0.000057769282 -0.000008168225 0.000013516529 33 -0.000057280042 0.000007394042 0.000001875910 34 0.000043541556 0.000024447576 -0.000007937326 35 -0.000048562881 -0.000009910937 0.000014210079 36 0.000048858241 0.000010062670 0.000008068567 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:29:27 2022 Module time: user time = 846.72 seconds = 14.11 minutes system time = 23.14 seconds = 0.39 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 75173.36 seconds = 1252.89 minutes system time = 2550.05 seconds = 42.50 minutes total time = 4141 seconds = 69.02 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.4642326274 11.6021889772 -0.1085630528 C 1.2131746857 11.6311345032 -0.1040469905 C -1.2131971780 -11.6313800079 0.0864152581 C 1.4642181837 -11.6024196103 0.0909322967 C -2.7436159542 9.3363451492 -0.0915063772 C 2.5410710464 9.3938397886 -0.0837670517 C -2.5410622556 -9.3939574572 0.0749654428 C 2.7435900869 -9.3364409467 0.0827011323 C -2.6980744001 4.6441971013 -0.0430742722 C 2.5970091829 4.7019091794 -0.0365791096 C -2.5969864356 -4.7018095362 0.0441782645 C 2.6980691786 -4.6440904035 0.0506682932 C -2.6515970441 -0.0288567667 0.0043168714 C 2.6516103043 0.0290301098 0.0106145450 C -1.4445399465 6.9799989248 -0.0647416695 C 1.2934771314 7.0096618011 -0.0608134372 C -1.2934775494 -7.0096456095 0.0614417508 C 1.4445443276 -6.9799734610 0.0653679293 C -1.4061418260 2.3202012368 -0.0178008023 C 1.3557455255 2.3501394688 -0.0144242148 C -1.3557335010 -2.3499867909 0.0267741437 C 1.4061529230 -2.3200466686 0.0301498922 H -2.5026514537 13.3723186242 -0.1260475143 H 2.2129010607 13.4229361698 -0.1188128603 H -2.2129419019 -13.4232870752 0.0933328652 H 2.5026355132 -13.3726417220 0.1005711836 H -4.7976858464 9.3122053052 -0.0947303581 H 4.5951852506 9.4143006968 -0.0806726140 H -4.5951767719 -9.4144159525 0.0712403437 H 4.7976584199 -9.3122843352 0.0852963127 H -4.7531941358 4.6247308560 -0.0448438291 H 4.6521155743 4.7271044854 -0.0334922298 H -4.6520932904 -4.7269985532 0.0413834435 H 4.7531889612 -4.6246137773 0.0527276361 H -4.7063173310 -0.0511982304 0.0024231389 H 4.7063300129 0.0513793609 0.0134173466 0.0000326914 -0.0000051107 0.0000313218 0.0001357707 -0.0000044483 0.0001139585 -0.0001314317 -0.0000036312 -0.0001034636 -0.0000413190 -0.0000124683 -0.0000204846 -0.0000875213 -0.0000500362 -0.0001700620 -0.0000114361 0.0001063142 -0.0002103843 0.0000064621 -0.0001081618 0.0001808043 0.0000958974 0.0000664221 0.0001406227 -0.0001284040 -0.0000731457 -0.0000299308 0.0000437359 0.0000873036 -0.0000559228 -0.0000386844 -0.0000834185 0.0000244530 0.0001254930 0.0000825812 -0.0000013450 -0.0000943496 -0.0001026930 0.0000011840 0.0000957944 0.0001014601 0.0000041971 0.0001026786 0.0001011499 0.0000708591 -0.0000010190 -0.0000199937 0.0001368090 0.0000017192 0.0000337875 -0.0001082297 -0.0000992502 -0.0000923768 -0.0000423466 0.0000792103 0.0000960737 -0.0000315488 -0.0000296667 -0.0000504318 -0.0000097739 0.0000286103 0.0000545100 0.0000160737 -0.0000766735 -0.0000943604 0.0000378363 -0.0000399621 0.0001133586 0.0000121514 -0.0000322795 -0.0000204169 0.0000006000 0.0000235645 0.0000001065 -0.0000105050 0.0000409597 -0.0001244786 -0.0000225575 -0.0000554530 -0.0000243833 0.0000174205 0.0000527379 -0.0000174243 0.0000229107 -0.0000526804 0.0000160256 -0.0000264617 0.0000541826 0.0000272683 -0.0000209220 -0.0000437049 -0.0000231970 0.0000233579 0.0000577693 -0.0000081682 0.0000135165 -0.0000572800 0.0000073940 0.0000018759 0.0000435416 0.0000244476 -0.0000079373 -0.0000485629 -0.0000099109 0.0000142101 0.0000488582 0.0000100627 0.0000080686 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.464233 -0.774839 R(1,Y) = 11.602189 6.139614 R(1,Z) = -0.108563 -0.057449 R(2,X) = 1.213175 0.641984 R(2,Y) = 11.631135 6.154931 R(2,Z) = -0.104047 -0.055059 R(3,X) = -1.213197 -0.641996 R(3,Y) = -11.631380 -6.155061 R(3,Z) = 0.086415 0.045729 R(4,X) = 1.464218 0.774831 R(4,Y) = -11.602420 -6.139736 R(4,Z) = 0.090932 0.048119 R(5,X) = -2.743616 -1.451859 R(5,Y) = 9.336345 4.940581 R(5,Z) = -0.091506 -0.048423 R(6,X) = 2.541071 1.344677 R(6,Y) = 9.393840 4.971006 R(6,Z) = -0.083767 -0.044328 R(7,X) = -2.541062 -1.344672 R(7,Y) = -9.393957 -4.971068 R(7,Z) = 0.074965 0.039670 R(8,X) = 2.743590 1.451845 R(8,Y) = -9.336441 -4.940632 R(8,Z) = 0.082701 0.043764 R(9,X) = -2.698074 -1.427759 R(9,Y) = 4.644197 2.457603 R(9,Z) = -0.043074 -0.022794 R(10,X) = 2.597009 1.374278 R(10,Y) = 4.701909 2.488143 R(10,Z) = -0.036579 -0.019357 R(11,X) = -2.596986 -1.374266 R(11,Y) = -4.701810 -2.488090 R(11,Z) = 0.044178 0.023378 R(12,X) = 2.698069 1.427757 R(12,Y) = -4.644090 -2.457547 R(12,Z) = 0.050668 0.026813 R(13,X) = -2.651597 -1.403165 R(13,Y) = -0.028857 -0.015270 R(13,Z) = 0.004317 0.002284 R(14,X) = 2.651610 1.403172 R(14,Y) = 0.029030 0.015362 R(14,Z) = 0.010615 0.005617 R(15,X) = -1.444540 -0.764418 R(15,Y) = 6.979999 3.693656 R(15,Z) = -0.064742 -0.034260 R(16,X) = 1.293477 0.684479 R(16,Y) = 7.009662 3.709353 R(16,Z) = -0.060813 -0.032181 R(17,X) = -1.293478 -0.684479 R(17,Y) = -7.009646 -3.709345 R(17,Z) = 0.061442 0.032514 R(18,X) = 1.444544 0.764420 R(18,Y) = -6.979973 -3.693643 R(18,Z) = 0.065368 0.034591 R(19,X) = -1.406142 -0.744098 R(19,Y) = 2.320201 1.227798 R(19,Z) = -0.017801 -0.009420 R(20,X) = 1.355746 0.717430 R(20,Y) = 2.350139 1.243640 R(20,Z) = -0.014424 -0.007633 R(21,X) = -1.355734 -0.717423 R(21,Y) = -2.349987 -1.243559 R(21,Z) = 0.026774 0.014168 R(22,X) = 1.406153 0.744104 R(22,Y) = -2.320047 -1.227716 R(22,Z) = 0.030150 0.015955 R(23,X) = -2.502651 -1.324346 R(23,Y) = 13.372319 7.076326 R(23,Z) = -0.126048 -0.066701 R(24,X) = 2.212901 1.171017 R(24,Y) = 13.422936 7.103112 R(24,Z) = -0.118813 -0.062873 R(25,X) = -2.212942 -1.171038 R(25,Y) = -13.423287 -7.103298 R(25,Z) = 0.093333 0.049390 R(26,X) = 2.502636 1.324338 R(26,Y) = -13.372642 -7.076497 R(26,Z) = 0.100571 0.053220 R(27,X) = -4.797686 -2.538826 R(27,Y) = 9.312205 4.927807 R(27,Z) = -0.094730 -0.050129 R(28,X) = 4.595185 2.431667 R(28,Y) = 9.414301 4.981833 R(28,Z) = -0.080673 -0.042690 R(29,X) = -4.595177 -2.431663 R(29,Y) = -9.414416 -4.981894 R(29,Z) = 0.071240 0.037699 R(30,X) = 4.797658 2.538811 R(30,Y) = -9.312284 -4.927849 R(30,Z) = 0.085296 0.045137 R(31,X) = -4.753194 -2.515282 R(31,Y) = 4.624731 2.447302 R(31,Z) = -0.044844 -0.023730 R(32,X) = 4.652116 2.461794 R(32,Y) = 4.727104 2.501476 R(32,Z) = -0.033492 -0.017723 R(33,X) = -4.652093 -2.461782 R(33,Y) = -4.726999 -2.501420 R(33,Z) = 0.041383 0.021899 R(34,X) = 4.753189 2.515279 R(34,Y) = -4.624614 -2.447240 R(34,Z) = 0.052728 0.027902 R(35,X) = -4.706317 -2.490476 R(35,Y) = -0.051198 -0.027093 R(35,Z) = 0.002423 0.001282 R(36,X) = 4.706330 2.490483 R(36,Y) = 0.051379 0.027189 R(36,Z) = 0.013417 0.007100 Current energy : -847.0415661873 Energy change for the previous step: Projected : -0.0221133814 Actual : -0.0000063838 Energy ratio indicates iffy step: Trust radius decreased to 1.250e-01. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 10 9 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.12500 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.29495 1.00000 1 1 0.19804 4.64126 1 2 0.14771 9.23903 1 3 0.12852 12.20424 1 4 0.12511 12.84578 1 5 0.12500 12.86728 1 ------------------------------------------------ Norm of target step-size 0.12500 Projected energy change by RFO approximation: -0.0013867377 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.774839 -0.000269 0.013733 -0.761105 2 R(1,Y) = 6.139614 0.000042 0.001403 6.141017 3 R(1,Z) = -0.057449 -0.000258 0.007048 -0.050401 4 R(2,X) = 0.641984 -0.001119 0.013655 0.655639 5 R(2,Y) = 6.154931 0.000037 -0.001760 6.153171 6 R(2,Z) = -0.055059 -0.000939 0.005861 -0.049199 7 R(3,X) = -0.641996 0.001083 -0.013630 -0.655627 8 R(3,Y) = -6.155061 0.000030 0.001800 -6.153262 9 R(3,Z) = 0.045729 0.000852 -0.000889 0.044840 10 R(4,X) = 0.774831 0.000340 -0.013711 0.761120 11 R(4,Y) = -6.139736 0.000103 -0.001381 -6.141117 12 R(4,Z) = 0.048119 0.000169 -0.002068 0.046051 13 R(5,X) = -1.451859 0.000721 0.011133 -1.440726 14 R(5,Y) = 4.940581 0.000412 0.003006 4.943587 15 R(5,Z) = -0.048423 0.001401 0.006676 -0.041747 16 R(6,X) = 1.344677 0.000094 0.010999 1.355676 17 R(6,Y) = 4.971006 -0.000876 -0.003346 4.967660 18 R(6,Z) = -0.044328 0.001733 0.004904 -0.039423 19 R(7,X) = -1.344672 -0.000053 -0.010994 -1.355667 20 R(7,Y) = -4.971068 0.000891 0.003363 -4.967705 21 R(7,Z) = 0.039670 -0.001490 -0.003106 0.036564 22 R(8,X) = 1.451845 -0.000790 -0.011114 1.440731 23 R(8,Y) = -4.940632 -0.000547 -0.003010 -4.943641 24 R(8,Z) = 0.043764 -0.001159 -0.004868 0.038896 25 R(9,X) = -1.427759 0.001058 0.005588 -1.422172 26 R(9,Y) = 2.457603 0.000603 0.003098 2.460701 27 R(9,Z) = -0.022794 0.000247 0.002322 -0.020472 28 R(10,X) = 1.374278 -0.000360 0.005453 1.379731 29 R(10,Y) = 2.488143 -0.000719 -0.003308 2.484835 30 R(10,Z) = -0.019357 0.000461 0.000621 -0.018736 31 R(11,X) = -1.374266 0.000319 -0.005468 -1.379734 32 R(11,Y) = -2.488090 0.000687 0.003289 -2.484802 33 R(11,Z) = 0.023378 -0.000201 -0.003568 0.019810 34 R(12,X) = 1.427757 -0.001034 -0.005592 1.422165 35 R(12,Y) = -2.457547 -0.000680 -0.003126 -2.460673 36 R(12,Z) = 0.026813 0.000011 -0.005264 0.021548 37 R(13,X) = -1.403165 0.000777 0.000061 -1.403104 38 R(13,Y) = -0.015270 0.000846 0.003211 -0.012060 39 R(13,Z) = 0.002284 -0.000010 -0.001709 0.000575 40 R(14,X) = 1.403172 -0.000789 -0.000079 1.403093 41 R(14,Y) = 0.015362 -0.000836 -0.003240 0.012122 42 R(14,Z) = 0.005617 -0.000035 -0.003626 0.001991 43 R(15,X) = -0.764418 -0.000846 0.008238 -0.756179 44 R(15,Y) = 3.693656 -0.000833 0.001488 3.695144 45 R(15,Z) = -0.034260 -0.000584 0.004075 -0.030185 46 R(16,X) = 0.684479 0.000008 0.008226 0.692704 47 R(16,Y) = 3.709353 0.000165 -0.001788 3.707565 48 R(16,Z) = -0.032181 -0.001127 0.003077 -0.029104 49 R(17,X) = -0.684479 -0.000014 -0.008226 -0.692704 50 R(17,Y) = -3.709345 -0.000278 0.001781 -3.707563 51 R(17,Z) = 0.032514 0.000892 -0.004066 0.028448 52 R(18,X) = 0.764420 0.000818 -0.008239 0.756181 53 R(18,Y) = -3.693643 0.000761 -0.001508 -3.695151 54 R(18,Z) = 0.034591 0.000349 -0.005060 0.029531 55 R(19,X) = -0.744098 -0.000653 0.002740 -0.741358 56 R(19,Y) = 1.227798 -0.000792 0.001589 1.229387 57 R(19,Z) = -0.009420 0.000260 0.000148 -0.009272 58 R(20,X) = 0.717430 0.000244 0.002740 0.720170 59 R(20,Y) = 1.243640 0.000415 -0.001730 1.241910 60 R(20,Z) = -0.007633 0.000081 -0.000783 -0.008416 61 R(21,X) = -0.717423 -0.000236 -0.002755 -0.720178 62 R(21,Y) = -1.243559 -0.000449 0.001703 -1.241857 63 R(21,Z) = 0.014168 -0.000132 -0.003613 0.010555 64 R(22,X) = 0.744104 0.000632 -0.002754 0.741350 65 R(22,Y) = -1.227716 0.000777 -0.001620 -1.229336 66 R(22,Z) = 0.015955 -0.000312 -0.004543 0.011411 67 R(23,X) = -1.324346 0.000329 0.015703 -1.308643 68 R(23,Y) = 7.076326 -0.000934 0.002401 7.078728 69 R(23,Z) = -0.066701 -0.000100 0.007900 -0.058802 70 R(24,X) = 1.171017 0.000266 0.015957 1.186974 71 R(24,Y) = 7.103112 0.000168 -0.003035 7.100077 72 R(24,Z) = -0.062873 -0.000005 0.006371 -0.056502 73 R(25,X) = -1.171038 -0.000194 -0.015919 -1.186958 74 R(25,Y) = -7.103298 -0.000001 0.003093 -7.100205 75 R(25,Z) = 0.049390 0.000087 0.001536 0.050926 76 R(26,X) = 1.324338 -0.000337 -0.015674 1.308663 77 R(26,Y) = -7.076497 0.001026 -0.002369 -7.078866 78 R(26,Z) = 0.053220 0.000186 0.000034 0.053254 79 R(27,X) = -2.538826 0.000457 0.011170 -2.527656 80 R(27,Y) = 4.927807 0.000201 0.005672 4.933479 81 R(27,Z) = -0.050129 -0.000144 0.007113 -0.043016 82 R(28,X) = 2.431667 -0.000434 0.010959 2.442627 83 R(28,Y) = 4.981833 0.000144 -0.005588 4.976245 84 R(28,Z) = -0.042690 -0.000189 0.003535 -0.039155 85 R(29,X) = -2.431663 0.000434 -0.010954 -2.442617 86 R(29,Y) = -4.981894 -0.000132 0.005607 -4.976288 87 R(29,Z) = 0.037699 0.000218 -0.001248 0.036450 88 R(30,X) = 2.538811 -0.000446 -0.011150 2.527662 89 R(30,Y) = -4.927849 -0.000225 -0.005688 -4.933536 90 R(30,Z) = 0.045137 0.000172 -0.004806 0.040331 91 R(31,X) = -2.515282 0.000360 0.005613 -2.509669 92 R(31,Y) = 2.447302 0.000191 0.005728 2.453031 93 R(31,Z) = -0.023730 -0.000192 0.002300 -0.021430 94 R(32,X) = 2.461794 -0.000476 0.005418 2.467212 95 R(32,Y) = 2.501476 0.000067 -0.005616 2.495860 96 R(32,Z) = -0.017723 -0.000111 -0.000828 -0.018552 97 R(33,X) = -2.461782 0.000472 -0.005434 -2.467216 98 R(33,Y) = -2.501420 -0.000061 0.005597 -2.495823 99 R(33,Z) = 0.021899 -0.000015 -0.002458 0.019441 100 R(34,X) = 2.515279 -0.000359 -0.005617 2.509662 101 R(34,Y) = -2.447240 -0.000201 -0.005761 -2.453001 102 R(34,Z) = 0.027902 0.000065 -0.005579 0.022323 103 R(35,X) = -2.490476 0.000400 0.000085 -2.490391 104 R(35,Y) = -0.027093 0.000082 0.005692 -0.021401 105 R(35,Z) = 0.001282 -0.000117 -0.001240 0.000042 106 R(36,X) = 2.490483 -0.000403 -0.000103 2.490380 107 R(36,Y) = 0.027189 -0.000083 -0.005721 0.021468 108 R(36,Z) = 0.007100 -0.000066 -0.004770 0.002331 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 11 -847.04156619 -6.38e-06 2.10e-04 * 6.99e-05 o 3.02e-02 1.20e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7611051019 6.1410168354 -0.0504009662 C 0.6556394512 6.1531709586 -0.0491985979 C -0.6556265415 -6.1532615217 0.0448399741 C 0.7611198255 -6.1411171020 0.0460509256 C -1.4407255581 4.9435869535 -0.0417467038 C 1.3556762727 4.9676600225 -0.0394232866 C -1.3556665908 -4.9677049713 0.0365637329 C 1.4407312071 -4.9436414530 0.0388960331 C -1.4221719336 2.4607011801 -0.0204721594 C 1.3797309477 2.4848347037 -0.0187355447 C -1.3797343925 -2.4848015666 0.0198104692 C 1.4221647690 -2.4606728673 0.0215481098 C -1.4031039025 -0.0120595038 0.0005750384 C 1.4030930723 0.0121224374 0.0019905985 C -0.7561793486 3.6951440595 -0.0301853123 C 0.6927041212 3.7075651893 -0.0291036456 C -0.6927044656 -3.7075634993 0.0284475128 C 0.7561811176 -3.6951505894 0.0295314122 C -0.7413578877 1.2293869391 -0.0092722236 C 0.7201696864 1.2419103961 -0.0084161680 C -0.7201782141 -1.2418566724 0.0105550502 C 0.7413499819 -1.2293358344 0.0114112734 H -1.3086427747 7.0787275559 -0.0588018273 H 1.1869737013 7.1000771196 -0.0565022484 H -1.1869575910 -7.1002049870 0.0509258817 H 1.3086633198 -7.0788664059 0.0532537667 H -2.5276559461 4.9334785504 -0.0430158307 H 2.4426265031 4.9762453008 -0.0391548242 H -2.4426166058 -4.9762875758 0.0364503687 H 2.5276619088 -4.9335361659 0.0403309718 H -2.5096691670 2.4530305808 -0.0214301896 H 2.4672120200 2.4958601609 -0.0185516972 H -2.4672161742 -2.4958232591 0.0194411995 H 2.5096619904 -2.4530013475 0.0223227694 H -2.4903912942 -0.0214007131 0.0000419904 H 2.4903795861 0.0214680022 0.0023305570 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.761105492848 6.141020548330 -0.050065596566 C 0.655639065824 6.153174671530 -0.048863228265 C -0.655626932075 -6.153257857110 0.045175344095 C 0.761119440495 -6.141113437384 0.046386295626 C -1.440725951738 4.943590661724 -0.041411334145 C 1.355675890087 4.967663730767 -0.039087916917 C -1.355666984092 -4.967701302071 0.036899102912 C 1.440730824840 -4.943637783630 0.039231403101 C -1.422172327150 2.460704878512 -0.020136789652 C 1.379730565120 2.484838402246 -0.018400174887 C -1.379734785904 -2.484797887601 0.020145839175 C 1.422164386591 -2.460669188174 0.021883479771 C -1.403104295941 -0.012055815082 0.000910408257 C 1.403092689907 0.012126126201 0.002325968326 C -0.756179739532 3.695147762800 -0.029849942566 C 0.692703735997 3.707568892604 -0.028768275875 C -0.692704856305 -3.707559825114 0.028782882757 C 0.756180732645 -3.695146915173 0.029866782165 C -0.741358278529 1.229390632702 -0.008936853762 C 0.720169301269 1.241914089706 -0.008080798185 C -0.720178604936 -1.241852988495 0.010890420054 C 0.741349596840 -1.229332150511 0.011746643302 H -1.308643167786 7.078731272521 -0.058466457632 H 1.186973318048 7.100080836228 -0.056166878739 H -1.186957983634 -7.100201326144 0.051261251782 H 1.308662937024 -7.078862744943 0.053589136758 H -2.527656343970 4.933482258599 -0.042680461039 H 2.442626124733 4.976249009166 -0.038819454535 H -2.442617003401 -4.976283906591 0.036785738707 H 2.527661530744 -4.933532496478 0.040666341857 H -2.509669564816 2.453034279244 -0.021094819801 H 2.467211641699 2.495863859494 -0.018216327407 H -2.467216571874 -2.495819580178 0.019776569445 H 2.509661612293 -2.452997668402 0.022658139296 H -2.490391691926 -0.021397024374 0.000377360279 H 2.490379207961 0.021471691082 0.002665926902 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:29:27 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.761105492848 6.141020548330 -0.050065596566 12.000000000000 C 0.655639065824 6.153174671530 -0.048863228265 12.000000000000 C -0.655626932075 -6.153257857110 0.045175344095 12.000000000000 C 0.761119440495 -6.141113437384 0.046386295626 12.000000000000 C -1.440725951738 4.943590661724 -0.041411334145 12.000000000000 C 1.355675890087 4.967663730767 -0.039087916917 12.000000000000 C -1.355666984092 -4.967701302071 0.036899102912 12.000000000000 C 1.440730824840 -4.943637783630 0.039231403101 12.000000000000 C -1.422172327150 2.460704878512 -0.020136789652 12.000000000000 C 1.379730565120 2.484838402246 -0.018400174887 12.000000000000 C -1.379734785904 -2.484797887601 0.020145839175 12.000000000000 C 1.422164386591 -2.460669188174 0.021883479771 12.000000000000 C -1.403104295941 -0.012055815082 0.000910408257 12.000000000000 C 1.403092689907 0.012126126201 0.002325968326 12.000000000000 C -0.756179739532 3.695147762800 -0.029849942566 12.000000000000 C 0.692703735997 3.707568892604 -0.028768275875 12.000000000000 C -0.692704856305 -3.707559825114 0.028782882757 12.000000000000 C 0.756180732645 -3.695146915173 0.029866782165 12.000000000000 C -0.741358278529 1.229390632702 -0.008936853762 12.000000000000 C 0.720169301269 1.241914089706 -0.008080798185 12.000000000000 C -0.720178604936 -1.241852988495 0.010890420054 12.000000000000 C 0.741349596840 -1.229332150511 0.011746643302 12.000000000000 H -1.308643167786 7.078731272521 -0.058466457632 1.007825032230 H 1.186973318048 7.100080836228 -0.056166878739 1.007825032230 H -1.186957983634 -7.100201326144 0.051261251782 1.007825032230 H 1.308662937024 -7.078862744943 0.053589136758 1.007825032230 H -2.527656343970 4.933482258599 -0.042680461039 1.007825032230 H 2.442626124733 4.976249009166 -0.038819454535 1.007825032230 H -2.442617003401 -4.976283906591 0.036785738707 1.007825032230 H 2.527661530744 -4.933532496478 0.040666341857 1.007825032230 H -2.509669564816 2.453034279244 -0.021094819801 1.007825032230 H 2.467211641699 2.495863859494 -0.018216327407 1.007825032230 H -2.467216571874 -2.495819580178 0.019776569445 1.007825032230 H 2.509661612293 -2.452997668402 0.022658139296 1.007825032230 H -2.490391691926 -0.021397024374 0.000377360279 1.007825032230 H 2.490379207961 0.021471691082 0.002665926902 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04449 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.90695 B = 116.34385 C = 107.01039 [MHz] Nuclear repulsion = 1489.956323215098791 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740541 Total Blocks = 5491 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3364060457E-05. Reciprocal condition number of the overlap matrix is 6.3760531108E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04232621392475 -8.47042e+02 2.84342e-05 @DF-UKS iter 1: -847.04156722506377 7.58989e-04 1.67038e-06 DIIS @DF-UKS iter 2: -847.04156739084374 -1.65780e-07 1.67249e-06 DIIS @DF-UKS iter 3: -847.04156767139284 -2.80549e-07 8.40187e-07 DIIS @DF-UKS iter 4: -847.04156775716820 -8.57754e-08 3.56752e-07 DIIS @DF-UKS iter 5: -847.04156777267735 -1.55092e-08 8.58772e-08 DIIS @DF-UKS iter 6: -847.04156777349090 -8.13543e-10 3.37370e-08 DIIS @DF-UKS iter 7: -847.04156777363005 -1.39153e-10 1.14011e-08 DIIS @DF-UKS iter 8: -847.04156777365097 -2.09184e-11 4.82589e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000792705 ; deviation = 7.927e-05 Nbeta = 73.0000585982 ; deviation = 5.860e-05 Ntotal = 147.0001378687 ; deviation = 1.379e-04 @Spin Contamination Metric: 1.397080571E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639708057E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056269 2A -10.056265 3A -10.055907 4A -10.055903 5A -10.055487 6A -10.055481 7A -10.055059 8A -10.055054 9A -10.053978 10A -10.053975 11A -10.053954 12A -10.053950 13A -10.053816 14A -10.053803 15A -10.053474 16A -10.053470 17A -10.038818 18A -10.038816 19A -10.038806 20A -10.038804 21A -10.032521 22A -10.032511 23A -0.756792 24A -0.747713 25A -0.724655 26A -0.693931 27A -0.661432 28A -0.654425 29A -0.651289 30A -0.628575 31A -0.613638 32A -0.598093 33A -0.557503 34A -0.547203 35A -0.498256 36A -0.494941 37A -0.478698 38A -0.469659 39A -0.463291 40A -0.451563 41A -0.398753 42A -0.396853 43A -0.396027 44A -0.366639 45A -0.358933 46A -0.345943 47A -0.328047 48A -0.326636 49A -0.323753 50A -0.313421 51A -0.303326 52A -0.296309 53A -0.288560 54A -0.281529 55A -0.281167 56A -0.277077 57A -0.275926 58A -0.269093 59A -0.254543 60A -0.241525 61A -0.239518 62A -0.228200 63A -0.210991 64A -0.209668 65A -0.204849 66A -0.195884 67A -0.185143 68A -0.169741 69A -0.160588 70A -0.140584 71A -0.117826 72A -0.101243 73A -0.052547 74A -0.006745 Alpha Virtual: 75A 0.071187 76A 0.102185 77A 0.117600 78A 0.139016 79A 0.146200 80A 0.146216 81A 0.146811 82A 0.158041 83A 0.161396 84A 0.165583 85A 0.178684 86A 0.183129 87A 0.185677 88A 0.198048 89A 0.198741 90A 0.206126 91A 0.213603 92A 0.220814 93A 0.242409 94A 0.261373 95A 0.265048 96A 0.290294 97A 0.306754 98A 0.311847 99A 0.323907 100A 0.351356 101A 0.351480 102A 0.368539 103A 0.370700 104A 0.379214 105A 0.385744 106A 0.391147 107A 0.401487 108A 0.407261 109A 0.411006 110A 0.413341 111A 0.420862 112A 0.426705 113A 0.443159 114A 0.452149 115A 0.464276 116A 0.483237 117A 0.489496 118A 0.492633 119A 0.496590 120A 0.497677 121A 0.500808 122A 0.504734 123A 0.512520 124A 0.514750 125A 0.516474 126A 0.519664 127A 0.523556 128A 0.528103 129A 0.538363 130A 0.538665 131A 0.538680 132A 0.540581 133A 0.543301 134A 0.543365 135A 0.555241 136A 0.566997 137A 0.568732 138A 0.571742 139A 0.578127 140A 0.580213 141A 0.582603 142A 0.587533 143A 0.595677 144A 0.600206 145A 0.601786 146A 0.603531 147A 0.605352 148A 0.608152 149A 0.610178 150A 0.610956 151A 0.627226 152A 0.636033 153A 0.637915 154A 0.641098 155A 0.653857 156A 0.655865 157A 0.676171 158A 0.696083 159A 0.699632 160A 0.705396 161A 0.710293 162A 0.721335 163A 0.722783 164A 0.725208 165A 0.731634 166A 0.738941 167A 0.740911 168A 0.742335 169A 0.743908 170A 0.743915 171A 0.763357 172A 0.766828 173A 0.776961 174A 0.781164 175A 0.797804 176A 0.799644 177A 0.800872 178A 0.824102 179A 0.831615 180A 0.838958 181A 0.840393 182A 0.842240 183A 0.846375 184A 0.880553 185A 0.883410 186A 0.886136 187A 0.895757 188A 0.902638 189A 0.911613 190A 0.916184 191A 0.917725 192A 0.928628 193A 0.929122 194A 0.952338 195A 0.953493 196A 0.966039 197A 0.969106 198A 0.970807 199A 1.001916 200A 1.017432 201A 1.022051 202A 1.035173 203A 1.046591 204A 1.053644 205A 1.073194 206A 1.079292 207A 1.084296 208A 1.089147 209A 1.089845 210A 1.090058 211A 1.115623 212A 1.127350 213A 1.136948 214A 1.151497 215A 1.152841 216A 1.157204 217A 1.163743 218A 1.176690 219A 1.180608 220A 1.185301 221A 1.187270 222A 1.200102 223A 1.200559 224A 1.200858 225A 1.209435 226A 1.224693 227A 1.227164 228A 1.246833 229A 1.250226 230A 1.252965 231A 1.257478 232A 1.269448 233A 1.281421 234A 1.302487 235A 1.307518 236A 1.319339 237A 1.335796 238A 1.357705 239A 1.358175 240A 1.398851 241A 1.398938 242A 1.429623 243A 1.447939 244A 1.458437 245A 1.466726 246A 1.492783 247A 1.522673 248A 1.528227 249A 1.528730 250A 1.533153 251A 1.553541 252A 1.559470 253A 1.561751 254A 1.573418 255A 1.581876 256A 1.587575 257A 1.600500 258A 1.609944 259A 1.624677 260A 1.628657 261A 1.635773 262A 1.636309 263A 1.646790 264A 1.657122 265A 1.658594 266A 1.658631 267A 1.666292 268A 1.667628 269A 1.669299 270A 1.691314 271A 1.701131 272A 1.708754 273A 1.722627 274A 1.728125 275A 1.741128 276A 1.749891 277A 1.772389 278A 1.793640 279A 1.809788 280A 1.816867 281A 1.824520 282A 1.830211 283A 1.835687 284A 1.842660 285A 1.843010 286A 1.848445 287A 1.855109 288A 1.859173 289A 1.902931 290A 1.911084 291A 1.917193 292A 1.918413 293A 1.925066 294A 1.935631 295A 1.946558 296A 1.946574 297A 1.958662 298A 1.961063 299A 1.970183 300A 1.996037 301A 1.996557 302A 2.005415 303A 2.005709 304A 2.010677 305A 2.013565 306A 2.024970 307A 2.035538 308A 2.039275 309A 2.040087 310A 2.048101 311A 2.048908 312A 2.061264 313A 2.062888 314A 2.069390 315A 2.077127 316A 2.099240 317A 2.119575 318A 2.122961 319A 2.131316 320A 2.141512 321A 2.154926 322A 2.178316 323A 2.202950 324A 2.208395 325A 2.221102 326A 2.222223 327A 2.243126 328A 2.264771 329A 2.281778 330A 2.282159 331A 2.295449 332A 2.324423 333A 2.324529 334A 2.342270 335A 2.354633 336A 2.361544 337A 2.365127 338A 2.387898 339A 2.389958 340A 2.399366 341A 2.405066 342A 2.413186 343A 2.415635 344A 2.446671 345A 2.484530 346A 2.507966 347A 2.519182 348A 2.524100 349A 2.549781 350A 2.553178 351A 2.583450 352A 2.587495 353A 2.593825 354A 2.634736 355A 2.650814 356A 2.657734 357A 2.660560 358A 2.672712 359A 2.688951 360A 2.704486 361A 2.708353 362A 2.715365 363A 2.717091 364A 2.720065 365A 2.735197 366A 2.739584 367A 2.740949 368A 2.749327 369A 2.756050 370A 2.763720 371A 2.783552 372A 2.784605 373A 2.788612 374A 2.790727 375A 2.810734 376A 2.813431 377A 2.813928 378A 2.820632 379A 2.821735 380A 2.823616 381A 2.826024 382A 2.831476 383A 2.852587 384A 2.867979 385A 2.875420 386A 2.885090 387A 2.888588 388A 2.898002 389A 2.904963 390A 2.914357 391A 2.918877 392A 2.937779 393A 2.944989 394A 2.985573 395A 2.991125 396A 2.996287 397A 2.998803 398A 3.035273 399A 3.049748 400A 3.051432 401A 3.056791 402A 3.066873 403A 3.077082 404A 3.123020 405A 3.126267 406A 3.157792 407A 3.186346 408A 3.200391 409A 3.205115 410A 3.289399 411A 3.290481 412A 3.292195 413A 3.302191 414A 3.326917 415A 3.365755 416A 3.429860 417A 3.433452 418A 3.442131 419A 3.478086 420A 3.488374 421A 3.489084 422A 3.494004 423A 3.500665 424A 3.511643 425A 3.532476 426A 3.558319 427A 3.560926 428A 3.588895 429A 3.591447 430A 3.626547 431A 3.650991 432A 3.692293 433A 3.712723 434A 3.745118 435A 3.752220 436A 3.761002 437A 3.765393 438A 3.787217 439A 3.803841 440A 3.805505 441A 4.128357 442A 4.128894 443A 4.137122 444A 4.140566 445A 4.279338 446A 4.282677 447A 4.300089 448A 4.334724 449A 4.350153 450A 4.352317 451A 4.384491 452A 4.516611 453A 4.754708 454A 4.923077 455A 4.931279 456A 4.932413 457A 4.952726 458A 4.955040 459A 23.526311 460A 23.667194 461A 23.819067 462A 23.906521 463A 23.943068 464A 23.955535 465A 24.003184 466A 24.039740 467A 24.043849 468A 24.082719 469A 24.106330 470A 24.111496 471A 24.198858 472A 24.219767 473A 24.223401 474A 24.235399 475A 24.235861 476A 24.236350 477A 24.254701 478A 24.266526 479A 24.304268 480A 24.304607 Beta Occupied: 1A -10.056451 2A -10.056447 3A -10.056087 4A -10.056083 5A -10.055091 6A -10.055085 7A -10.054659 8A -10.054654 9A -10.054551 10A -10.054536 11A -10.054205 12A -10.054203 13A -10.053249 14A -10.053245 15A -10.053237 16A -10.053233 17A -10.036693 18A -10.036692 19A -10.036680 20A -10.036677 21A -10.029727 22A -10.029716 23A -0.754947 24A -0.746026 25A -0.722888 26A -0.692126 27A -0.657996 28A -0.652354 29A -0.648806 30A -0.625802 31A -0.613158 32A -0.595298 33A -0.553834 34A -0.542885 35A -0.496495 36A -0.494668 37A -0.476945 38A -0.467775 39A -0.460927 40A -0.448705 41A -0.397991 42A -0.395963 43A -0.394481 44A -0.365330 45A -0.358009 46A -0.344700 47A -0.327189 48A -0.325508 49A -0.323341 50A -0.312498 51A -0.302456 52A -0.295398 53A -0.287342 54A -0.279485 55A -0.276611 56A -0.275777 57A -0.274922 58A -0.264605 59A -0.253902 60A -0.238523 61A -0.236521 62A -0.227650 63A -0.209583 64A -0.209192 65A -0.199311 66A -0.195449 67A -0.176071 68A -0.162926 69A -0.154002 70A -0.132618 71A -0.115859 72A -0.091771 73A -0.035912 Beta Virtual: 74A 0.037062 75A 0.083987 76A 0.100869 77A 0.127740 78A 0.146399 79A 0.146411 80A 0.146843 81A 0.155609 82A 0.158529 83A 0.165906 84A 0.170451 85A 0.179404 86A 0.183531 87A 0.186242 88A 0.198439 89A 0.199283 90A 0.210333 91A 0.214023 92A 0.221515 93A 0.242847 94A 0.262842 95A 0.269328 96A 0.291096 97A 0.310162 98A 0.311537 99A 0.326045 100A 0.351827 101A 0.353063 102A 0.368672 103A 0.371291 104A 0.379301 105A 0.386859 106A 0.391886 107A 0.401307 108A 0.407059 109A 0.411285 110A 0.413968 111A 0.423176 112A 0.429139 113A 0.444768 114A 0.454845 115A 0.465105 116A 0.483838 117A 0.493478 118A 0.494292 119A 0.499179 120A 0.500752 121A 0.505301 122A 0.506553 123A 0.514685 124A 0.518226 125A 0.518259 126A 0.523478 127A 0.524608 128A 0.537088 129A 0.540195 130A 0.542521 131A 0.542917 132A 0.543348 133A 0.543607 134A 0.545271 135A 0.556173 136A 0.569636 137A 0.571943 138A 0.575889 139A 0.579964 140A 0.581921 141A 0.583081 142A 0.588447 143A 0.596707 144A 0.602291 145A 0.604060 146A 0.604560 147A 0.609341 148A 0.611115 149A 0.612430 150A 0.612517 151A 0.627232 152A 0.638718 153A 0.639587 154A 0.642557 155A 0.658493 156A 0.659098 157A 0.678084 158A 0.696582 159A 0.701272 160A 0.706534 161A 0.711030 162A 0.722611 163A 0.725810 164A 0.727951 165A 0.735549 166A 0.739990 167A 0.741662 168A 0.743255 169A 0.744539 170A 0.744651 171A 0.764002 172A 0.768416 173A 0.777047 174A 0.782378 175A 0.798332 176A 0.801311 177A 0.803377 178A 0.825082 179A 0.832510 180A 0.840029 181A 0.841667 182A 0.842883 183A 0.847213 184A 0.881565 185A 0.885603 186A 0.886924 187A 0.898522 188A 0.903090 189A 0.913100 190A 0.917051 191A 0.918687 192A 0.929656 193A 0.930536 194A 0.953889 195A 0.954398 196A 0.967444 197A 0.969979 198A 0.972473 199A 1.003179 200A 1.018814 201A 1.023199 202A 1.036470 203A 1.046627 204A 1.056263 205A 1.076994 206A 1.081619 207A 1.086723 208A 1.090021 209A 1.090724 210A 1.091011 211A 1.117481 212A 1.128463 213A 1.138866 214A 1.153131 215A 1.155866 216A 1.158627 217A 1.164996 218A 1.179104 219A 1.183984 220A 1.189517 221A 1.190482 222A 1.200868 223A 1.201505 224A 1.205075 225A 1.211851 226A 1.228206 227A 1.229529 228A 1.249033 229A 1.251467 230A 1.255909 231A 1.257522 232A 1.273559 233A 1.283313 234A 1.302871 235A 1.308866 236A 1.319794 237A 1.337602 238A 1.359202 239A 1.359273 240A 1.400289 241A 1.400488 242A 1.431193 243A 1.449465 244A 1.460351 245A 1.468559 246A 1.493510 247A 1.524147 248A 1.528631 249A 1.529655 250A 1.534323 251A 1.554400 252A 1.562361 253A 1.566391 254A 1.574243 255A 1.582323 256A 1.588701 257A 1.603833 258A 1.611910 259A 1.628134 260A 1.632450 261A 1.636163 262A 1.638412 263A 1.648851 264A 1.659797 265A 1.659808 266A 1.660505 267A 1.667435 268A 1.670938 269A 1.672815 270A 1.693746 271A 1.702318 272A 1.710212 273A 1.723389 274A 1.729839 275A 1.741649 276A 1.750858 277A 1.774598 278A 1.793850 279A 1.810730 280A 1.817664 281A 1.826700 282A 1.831341 283A 1.836861 284A 1.843594 285A 1.843924 286A 1.851468 287A 1.855911 288A 1.860772 289A 1.904914 290A 1.911455 291A 1.919786 292A 1.921797 293A 1.926010 294A 1.935869 295A 1.951490 296A 1.951550 297A 1.960473 298A 1.963065 299A 1.971604 300A 1.998080 301A 1.999409 302A 2.006226 303A 2.009559 304A 2.011657 305A 2.020740 306A 2.025500 307A 2.035670 308A 2.040274 309A 2.041480 310A 2.049930 311A 2.051867 312A 2.063316 313A 2.063659 314A 2.070558 315A 2.081127 316A 2.102080 317A 2.119823 318A 2.125665 319A 2.131730 320A 2.141487 321A 2.158529 322A 2.178659 323A 2.203773 324A 2.208538 325A 2.222363 326A 2.224652 327A 2.246063 328A 2.268845 329A 2.282481 330A 2.287233 331A 2.298091 332A 2.324511 333A 2.325181 334A 2.343646 335A 2.355398 336A 2.361246 337A 2.368609 338A 2.389211 339A 2.391320 340A 2.401926 341A 2.404781 342A 2.414586 343A 2.416478 344A 2.447329 345A 2.487263 346A 2.508192 347A 2.521458 348A 2.524233 349A 2.551490 350A 2.554398 351A 2.586860 352A 2.591013 353A 2.597353 354A 2.636409 355A 2.653801 356A 2.658726 357A 2.663432 358A 2.673342 359A 2.692374 360A 2.704946 361A 2.709036 362A 2.715590 363A 2.718017 364A 2.720575 365A 2.735944 366A 2.741806 367A 2.743684 368A 2.749604 369A 2.756355 370A 2.764117 371A 2.783819 372A 2.785516 373A 2.789192 374A 2.791254 375A 2.811346 376A 2.819112 377A 2.819648 378A 2.822298 379A 2.824203 380A 2.825985 381A 2.826732 382A 2.840198 383A 2.853513 384A 2.868692 385A 2.879653 386A 2.886480 387A 2.889091 388A 2.898931 389A 2.906794 390A 2.914577 391A 2.919360 392A 2.941506 393A 2.950183 394A 2.991153 395A 2.992109 396A 2.997043 397A 3.001604 398A 3.035822 399A 3.053702 400A 3.056622 401A 3.057472 402A 3.067918 403A 3.077912 404A 3.126819 405A 3.129711 406A 3.160595 407A 3.188333 408A 3.201356 409A 3.206764 410A 3.289829 411A 3.290746 412A 3.292447 413A 3.302964 414A 3.327382 415A 3.366489 416A 3.430485 417A 3.434190 418A 3.443138 419A 3.478274 420A 3.489526 421A 3.489782 422A 3.494980 423A 3.501287 424A 3.512327 425A 3.533566 426A 3.559209 427A 3.561603 428A 3.589441 429A 3.591966 430A 3.627452 431A 3.651951 432A 3.692853 433A 3.713787 434A 3.747473 435A 3.753083 436A 3.763331 437A 3.765874 438A 3.788979 439A 3.806358 440A 3.808011 441A 4.129595 442A 4.130152 443A 4.138185 444A 4.141638 445A 4.280205 446A 4.283883 447A 4.302994 448A 4.336287 449A 4.352363 450A 4.355409 451A 4.386773 452A 4.518790 453A 4.757332 454A 4.924014 455A 4.932713 456A 4.933992 457A 4.954053 458A 4.956980 459A 23.526965 460A 23.667776 461A 23.819697 462A 23.907175 463A 23.943653 464A 23.956136 465A 24.003762 466A 24.040283 467A 24.044360 468A 24.083336 469A 24.106056 470A 24.111077 471A 24.200918 472A 24.221178 473A 24.224820 474A 24.236058 475A 24.237041 476A 24.237983 477A 24.256085 478A 24.267974 479A 24.304861 480A 24.305202 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156777365097 => Energetics <= Nuclear Repulsion Energy = 1489.9563232150987915 One-Electron Energy = -4120.6750513696661073 Two-Electron Energy = 1884.9351308407274246 DFT Exchange-Correlation Energy = -101.2579704598106645 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415677736507405 UHF NO Occupations: HONO-2 : 72 A 1.9981261 HONO-1 : 73 A 1.9975690 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024310 LUNO+1 : 76 A 0.0018739 LUNO+2 : 77 A 0.0008412 LUNO+3 : 78 A 0.0005896 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0002 Z: -0.0072 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0004 Z: 0.0067 Dipole Moment: [e a0] X: 0.0000 Y: 0.0002 Z: -0.0004 Total: 0.0005 Dipole Moment: [D] X: 0.0000 Y: 0.0005 Z: -0.0011 Total: 0.0012 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:33:10 2022 Module time: user time = 4029.33 seconds = 67.16 minutes system time = 142.05 seconds = 2.37 minutes total time = 223 seconds = 3.72 minutes Total time: user time = 79204.60 seconds = 1320.08 minutes system time = 2692.18 seconds = 44.87 minutes total time = 4364 seconds = 72.73 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:33:10 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.761105492848 6.141020548330 -0.050065596566 12.000000000000 C 0.655639065824 6.153174671530 -0.048863228265 12.000000000000 C -0.655626932075 -6.153257857110 0.045175344095 12.000000000000 C 0.761119440495 -6.141113437384 0.046386295626 12.000000000000 C -1.440725951738 4.943590661724 -0.041411334145 12.000000000000 C 1.355675890087 4.967663730767 -0.039087916917 12.000000000000 C -1.355666984092 -4.967701302071 0.036899102912 12.000000000000 C 1.440730824840 -4.943637783630 0.039231403101 12.000000000000 C -1.422172327150 2.460704878512 -0.020136789652 12.000000000000 C 1.379730565120 2.484838402246 -0.018400174887 12.000000000000 C -1.379734785904 -2.484797887601 0.020145839175 12.000000000000 C 1.422164386591 -2.460669188174 0.021883479771 12.000000000000 C -1.403104295941 -0.012055815082 0.000910408257 12.000000000000 C 1.403092689907 0.012126126201 0.002325968326 12.000000000000 C -0.756179739532 3.695147762800 -0.029849942566 12.000000000000 C 0.692703735997 3.707568892604 -0.028768275875 12.000000000000 C -0.692704856305 -3.707559825114 0.028782882757 12.000000000000 C 0.756180732645 -3.695146915173 0.029866782165 12.000000000000 C -0.741358278529 1.229390632702 -0.008936853762 12.000000000000 C 0.720169301269 1.241914089706 -0.008080798185 12.000000000000 C -0.720178604936 -1.241852988495 0.010890420054 12.000000000000 C 0.741349596840 -1.229332150511 0.011746643302 12.000000000000 H -1.308643167786 7.078731272521 -0.058466457632 1.007825032230 H 1.186973318048 7.100080836228 -0.056166878739 1.007825032230 H -1.186957983634 -7.100201326144 0.051261251782 1.007825032230 H 1.308662937024 -7.078862744943 0.053589136758 1.007825032230 H -2.527656343970 4.933482258599 -0.042680461039 1.007825032230 H 2.442626124733 4.976249009166 -0.038819454535 1.007825032230 H -2.442617003401 -4.976283906591 0.036785738707 1.007825032230 H 2.527661530744 -4.933532496478 0.040666341857 1.007825032230 H -2.509669564816 2.453034279244 -0.021094819801 1.007825032230 H 2.467211641699 2.495863859494 -0.018216327407 1.007825032230 H -2.467216571874 -2.495819580178 0.019776569445 1.007825032230 H 2.509661612293 -2.452997668402 0.022658139296 1.007825032230 H -2.490391691926 -0.021397024374 0.000377360279 1.007825032230 H 2.490379207961 0.021471691082 0.002665926902 1.007825032230 Nuclear repulsion = 1489.956323215098791 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740541 Total Blocks = 5491 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000012816338 -0.000018614736 0.000040113424 2 0.000049021221 -0.000022861876 0.000030552012 3 -0.000037769972 0.000012238168 -0.000020212989 4 -0.000021299881 0.000006916571 -0.000029765888 5 -0.000030885545 -0.000028551149 -0.000074338520 6 -0.000008524511 0.000041821890 -0.000046140317 7 -0.000003444148 -0.000036107816 -0.000016258956 8 0.000041525097 0.000029763788 0.000011533784 9 -0.000042413665 -0.000047188853 -0.000033763958 10 0.000005647029 0.000037197206 -0.000034678560 11 -0.000009321989 -0.000030823207 0.000047427979 12 0.000044985543 0.000051190135 0.000046473363 13 -0.000022013065 -0.000046679920 0.000002928771 14 0.000021091897 0.000056823377 -0.000001923111 15 0.000034913055 0.000053680518 0.000039461803 16 0.000006732155 -0.000022334153 0.000058964694 17 -0.000002271253 0.000032120554 -0.000037574734 18 -0.000040308806 -0.000046640741 -0.000017860265 19 0.000010541886 0.000052957125 0.000013417059 20 0.000010705627 -0.000038105974 0.000043075561 21 -0.000008384829 0.000043601866 -0.000039992855 22 -0.000013358456 -0.000047619277 -0.000010362559 23 -0.000009853694 0.000020648160 -0.000006988139 24 -0.000014875700 -0.000025529449 0.000002258351 25 0.000010782300 0.000009588836 0.000004194908 26 0.000016992310 -0.000038618884 0.000014052470 27 -0.000008760659 -0.000000949232 -0.000002008071 28 0.000010816986 0.000000742562 -0.000013743395 29 -0.000010504800 0.000000292615 0.000025379517 30 0.000008880044 -0.000000114368 0.000013633126 31 -0.000008189508 0.000000154027 0.000000931908 32 0.000014543188 0.000003975160 -0.000010881101 33 -0.000014905780 -0.000003008748 0.000007997239 34 0.000007816835 -0.000000521073 -0.000003801088 35 -0.000013178201 -0.000002002637 0.000006062410 36 0.000012451809 0.000002566237 -0.000008076033 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:34:09 2022 Module time: user time = 874.31 seconds = 14.57 minutes system time = 25.59 seconds = 0.43 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 80078.97 seconds = 1334.65 minutes system time = 2717.77 seconds = 45.30 minutes total time = 4423 seconds = 73.72 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.4382809341 11.6048469672 -0.0946102658 C 1.2389782716 11.6278149313 -0.0923381190 C -1.2389553421 -11.6279721293 0.0853690280 C 1.4383072913 -11.6050225020 0.0876573947 C -2.7225774706 9.3420324270 -0.0782560800 C 2.5618561472 9.3875239345 -0.0738654578 C -2.5618393173 -9.3875949340 0.0697291988 C 2.7225866795 -9.3421214745 0.0741366074 C -2.6875162015 4.6500582960 -0.0380530175 C 2.6073128950 4.6956640463 -0.0347712912 C -2.6073208711 -4.6955874847 0.0380701186 C 2.6875011960 -4.6499908510 0.0413537834 C -2.6514828448 -0.0227821887 0.0017204223 C 2.6514609126 0.0229150575 0.0043954431 C -1.4289726093 6.9828172648 -0.0564082163 C 1.3090203471 7.0062897983 -0.0543641625 C -1.3090224642 -7.0062726632 0.0543917655 C 1.4289744860 -6.9828156630 0.0564400385 C -1.4009641073 2.3232115970 -0.0168882060 C 1.3609227434 2.3468775009 -0.0152704954 C -1.3609403247 -2.3467620363 0.0205799113 C 1.4009477012 -2.3231010817 0.0221979387 H -2.4729771831 13.3768634208 -0.1104855925 H 2.2430544893 13.4172082491 -0.1061400181 H -2.2430255115 -13.4174359420 0.0968697267 H 2.4730145415 -13.3771118676 0.1012687918 H -4.7765782294 9.3229303136 -0.0806543823 H 4.6158944026 9.4037477594 -0.0733581374 H -4.6158771658 -9.4038137060 0.0695149715 H 4.7765880310 -9.3230252494 0.0768482486 H -4.7425881429 4.6355629641 -0.0398634321 H 4.6623542964 4.7164991409 -0.0344238698 H -4.6623636130 -4.7164154651 0.0373723000 H 4.7425731148 -4.6354937797 0.0428176778 H -4.7061582429 -0.0404345160 0.0007131076 H 4.7061346516 0.0405756156 0.0050378717 0.0000128163 -0.0000186147 0.0000401134 0.0000490212 -0.0000228619 0.0000305520 -0.0000377700 0.0000122382 -0.0000202130 -0.0000212999 0.0000069166 -0.0000297659 -0.0000308855 -0.0000285511 -0.0000743385 -0.0000085245 0.0000418219 -0.0000461403 -0.0000034441 -0.0000361078 -0.0000162590 0.0000415251 0.0000297638 0.0000115338 -0.0000424137 -0.0000471889 -0.0000337640 0.0000056470 0.0000371972 -0.0000346786 -0.0000093220 -0.0000308232 0.0000474280 0.0000449855 0.0000511901 0.0000464734 -0.0000220131 -0.0000466799 0.0000029288 0.0000210919 0.0000568234 -0.0000019231 0.0000349131 0.0000536805 0.0000394618 0.0000067322 -0.0000223342 0.0000589647 -0.0000022713 0.0000321206 -0.0000375747 -0.0000403088 -0.0000466407 -0.0000178603 0.0000105419 0.0000529571 0.0000134171 0.0000107056 -0.0000381060 0.0000430756 -0.0000083848 0.0000436019 -0.0000399929 -0.0000133585 -0.0000476193 -0.0000103626 -0.0000098537 0.0000206482 -0.0000069881 -0.0000148757 -0.0000255294 0.0000022584 0.0000107823 0.0000095888 0.0000041949 0.0000169923 -0.0000386189 0.0000140525 -0.0000087607 -0.0000009492 -0.0000020081 0.0000108170 0.0000007426 -0.0000137434 -0.0000105048 0.0000002926 0.0000253795 0.0000088800 -0.0000001144 0.0000136331 -0.0000081895 0.0000001540 0.0000009319 0.0000145432 0.0000039752 -0.0000108811 -0.0000149058 -0.0000030087 0.0000079972 0.0000078168 -0.0000005211 -0.0000038011 -0.0000131782 -0.0000020026 0.0000060624 0.0000124518 0.0000025662 -0.0000080760 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.438281 -0.761105 R(1,Y) = 11.604847 6.141021 R(1,Z) = -0.094610 -0.050066 R(2,X) = 1.238978 0.655639 R(2,Y) = 11.627815 6.153175 R(2,Z) = -0.092338 -0.048863 R(3,X) = -1.238955 -0.655627 R(3,Y) = -11.627972 -6.153258 R(3,Z) = 0.085369 0.045175 R(4,X) = 1.438307 0.761119 R(4,Y) = -11.605023 -6.141113 R(4,Z) = 0.087657 0.046386 R(5,X) = -2.722577 -1.440726 R(5,Y) = 9.342032 4.943591 R(5,Z) = -0.078256 -0.041411 R(6,X) = 2.561856 1.355676 R(6,Y) = 9.387524 4.967664 R(6,Z) = -0.073865 -0.039088 R(7,X) = -2.561839 -1.355667 R(7,Y) = -9.387595 -4.967701 R(7,Z) = 0.069729 0.036899 R(8,X) = 2.722587 1.440731 R(8,Y) = -9.342121 -4.943638 R(8,Z) = 0.074137 0.039231 R(9,X) = -2.687516 -1.422172 R(9,Y) = 4.650058 2.460705 R(9,Z) = -0.038053 -0.020137 R(10,X) = 2.607313 1.379731 R(10,Y) = 4.695664 2.484838 R(10,Z) = -0.034771 -0.018400 R(11,X) = -2.607321 -1.379735 R(11,Y) = -4.695587 -2.484798 R(11,Z) = 0.038070 0.020146 R(12,X) = 2.687501 1.422164 R(12,Y) = -4.649991 -2.460669 R(12,Z) = 0.041354 0.021883 R(13,X) = -2.651483 -1.403104 R(13,Y) = -0.022782 -0.012056 R(13,Z) = 0.001720 0.000910 R(14,X) = 2.651461 1.403093 R(14,Y) = 0.022915 0.012126 R(14,Z) = 0.004395 0.002326 R(15,X) = -1.428973 -0.756180 R(15,Y) = 6.982817 3.695148 R(15,Z) = -0.056408 -0.029850 R(16,X) = 1.309020 0.692704 R(16,Y) = 7.006290 3.707569 R(16,Z) = -0.054364 -0.028768 R(17,X) = -1.309022 -0.692705 R(17,Y) = -7.006273 -3.707560 R(17,Z) = 0.054392 0.028783 R(18,X) = 1.428974 0.756181 R(18,Y) = -6.982816 -3.695147 R(18,Z) = 0.056440 0.029867 R(19,X) = -1.400964 -0.741358 R(19,Y) = 2.323212 1.229391 R(19,Z) = -0.016888 -0.008937 R(20,X) = 1.360923 0.720169 R(20,Y) = 2.346878 1.241914 R(20,Z) = -0.015270 -0.008081 R(21,X) = -1.360940 -0.720179 R(21,Y) = -2.346762 -1.241853 R(21,Z) = 0.020580 0.010890 R(22,X) = 1.400948 0.741350 R(22,Y) = -2.323101 -1.229332 R(22,Z) = 0.022198 0.011747 R(23,X) = -2.472977 -1.308643 R(23,Y) = 13.376863 7.078731 R(23,Z) = -0.110486 -0.058466 R(24,X) = 2.243054 1.186973 R(24,Y) = 13.417208 7.100081 R(24,Z) = -0.106140 -0.056167 R(25,X) = -2.243026 -1.186958 R(25,Y) = -13.417436 -7.100201 R(25,Z) = 0.096870 0.051261 R(26,X) = 2.473015 1.308663 R(26,Y) = -13.377112 -7.078863 R(26,Z) = 0.101269 0.053589 R(27,X) = -4.776578 -2.527656 R(27,Y) = 9.322930 4.933482 R(27,Z) = -0.080654 -0.042680 R(28,X) = 4.615894 2.442626 R(28,Y) = 9.403748 4.976249 R(28,Z) = -0.073358 -0.038819 R(29,X) = -4.615877 -2.442617 R(29,Y) = -9.403814 -4.976284 R(29,Z) = 0.069515 0.036786 R(30,X) = 4.776588 2.527662 R(30,Y) = -9.323025 -4.933532 R(30,Z) = 0.076848 0.040666 R(31,X) = -4.742588 -2.509670 R(31,Y) = 4.635563 2.453034 R(31,Z) = -0.039863 -0.021095 R(32,X) = 4.662354 2.467212 R(32,Y) = 4.716499 2.495864 R(32,Z) = -0.034424 -0.018216 R(33,X) = -4.662364 -2.467217 R(33,Y) = -4.716415 -2.495820 R(33,Z) = 0.037372 0.019777 R(34,X) = 4.742573 2.509662 R(34,Y) = -4.635494 -2.452998 R(34,Z) = 0.042818 0.022658 R(35,X) = -4.706158 -2.490392 R(35,Y) = -0.040435 -0.021397 R(35,Z) = 0.000713 0.000377 R(36,X) = 4.706135 2.490379 R(36,Y) = 0.040576 0.021472 R(36,Z) = 0.005038 0.002666 Current energy : -847.0415677737 Energy change for the previous step: Projected : -0.0013867377 Actual : -0.0000015863 Energy ratio indicates iffy step: Trust radius decreased to 3.125e-02. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 11 10 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.03125 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.11797 1.00000 1 1 0.07506 21.25869 1 2 0.04948 58.48723 1 3 0.03685 102.74428 1 4 0.03213 130.86239 1 5 0.03128 137.03201 1 6 0.03125 137.24667 1 ------------------------------------------------ Norm of target step-size 0.03125 Projected energy change by RFO approximation: -0.0000508638 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.761105 -0.000106 0.003324 -0.757781 2 R(1,Y) = 6.141021 0.000153 0.000398 6.141419 3 R(1,Z) = -0.050066 -0.000330 0.001335 -0.048731 4 R(2,X) = 0.655639 -0.000404 0.003304 0.658943 5 R(2,Y) = 6.153175 0.000188 -0.000365 6.152810 6 R(2,Z) = -0.048863 -0.000252 0.001219 -0.047645 7 R(3,X) = -0.655627 0.000311 -0.003308 -0.658935 8 R(3,Y) = -6.153258 -0.000101 0.000405 -6.152853 9 R(3,Z) = 0.045175 0.000167 0.001387 0.046563 10 R(4,X) = 0.761119 0.000175 -0.003331 0.757788 11 R(4,Y) = -6.141113 -0.000057 -0.000360 -6.141474 12 R(4,Z) = 0.046386 0.000245 0.001262 0.047648 13 R(5,X) = -1.440726 0.000254 0.002728 -1.437998 14 R(5,Y) = 4.943591 0.000235 0.000773 4.944363 15 R(5,Z) = -0.041411 0.000612 0.001274 -0.040137 16 R(6,X) = 1.355676 0.000070 0.002650 1.358326 17 R(6,Y) = 4.967664 -0.000345 -0.000790 4.966874 18 R(6,Z) = -0.039088 0.000380 0.001022 -0.038066 19 R(7,X) = -1.355667 0.000028 -0.002657 -1.358324 20 R(7,Y) = -4.967701 0.000297 0.000807 -4.966894 21 R(7,Z) = 0.036899 0.000134 0.000646 0.037545 22 R(8,X) = 1.440731 -0.000342 -0.002724 1.438006 23 R(8,Y) = -4.943638 -0.000245 -0.000761 -4.944399 24 R(8,Z) = 0.039231 -0.000095 0.000384 0.039615 25 R(9,X) = -1.422172 0.000349 0.001380 -1.420793 26 R(9,Y) = 2.460705 0.000389 0.000769 2.461474 27 R(9,Z) = -0.020137 0.000278 -0.000455 -0.020591 28 R(10,X) = 1.379731 -0.000047 0.001314 1.381044 29 R(10,Y) = 2.484838 -0.000306 -0.000815 2.484023 30 R(10,Z) = -0.018400 0.000286 -0.000305 -0.018705 31 R(11,X) = -1.379735 0.000077 -0.001314 -1.381049 32 R(11,Y) = -2.484798 0.000254 0.000792 -2.484006 33 R(11,Z) = 0.020146 -0.000391 -0.001375 0.018771 34 R(12,X) = 1.422164 -0.000371 -0.001370 1.420794 35 R(12,Y) = -2.460669 -0.000422 -0.000795 -2.461464 36 R(12,Z) = 0.021883 -0.000383 -0.001229 0.020655 37 R(13,X) = -1.403104 0.000181 0.000033 -1.403072 38 R(13,Y) = -0.012056 0.000385 0.000782 -0.011274 39 R(13,Z) = 0.000910 -0.000024 -0.001617 -0.000706 40 R(14,X) = 1.403093 -0.000174 -0.000025 1.403068 41 R(14,Y) = 0.012126 -0.000468 -0.000822 0.011304 42 R(14,Z) = 0.002326 0.000016 -0.001317 0.001009 43 R(15,X) = -0.756180 -0.000288 0.001994 -0.754186 44 R(15,Y) = 3.695148 -0.000442 0.000373 3.695520 45 R(15,Z) = -0.029850 -0.000325 0.000040 -0.029810 46 R(16,X) = 0.692704 -0.000055 0.001992 0.694696 47 R(16,Y) = 3.707569 0.000184 -0.000420 3.707149 48 R(16,Z) = -0.028768 -0.000486 -0.000034 -0.028802 49 R(17,X) = -0.692705 0.000019 -0.001989 -0.694694 50 R(17,Y) = -3.707560 -0.000265 0.000410 -3.707150 51 R(17,Z) = 0.028783 0.000310 -0.000147 0.028636 52 R(18,X) = 0.756181 0.000332 -0.001992 0.754188 53 R(18,Y) = -3.695147 0.000384 -0.000382 -3.695529 54 R(18,Z) = 0.029867 0.000147 -0.000224 0.029643 55 R(19,X) = -0.741358 -0.000087 0.000671 -0.740688 56 R(19,Y) = 1.229391 -0.000436 0.000376 1.229767 57 R(19,Z) = -0.008937 -0.000111 -0.001314 -0.010251 58 R(20,X) = 0.720169 -0.000088 0.000663 0.720833 59 R(20,Y) = 1.241914 0.000314 -0.000428 1.241486 60 R(20,Z) = -0.008081 -0.000355 -0.001242 -0.009323 61 R(21,X) = -0.720179 0.000069 -0.000657 -0.720835 62 R(21,Y) = -1.241853 -0.000359 0.000393 -1.241460 63 R(21,Z) = 0.010890 0.000329 -0.001367 0.009523 64 R(22,X) = 0.741350 0.000110 -0.000664 0.740686 65 R(22,Y) = -1.229332 0.000392 -0.000411 -1.229743 66 R(22,Z) = 0.011747 0.000085 -0.001296 0.010451 67 R(23,X) = -1.308643 0.000081 0.003783 -1.304860 68 R(23,Y) = 7.078731 -0.000170 0.000612 7.079343 69 R(23,Z) = -0.058466 0.000058 0.002179 -0.056288 70 R(24,X) = 1.186973 0.000123 0.003892 1.190865 71 R(24,Y) = 7.100081 0.000210 -0.000665 7.099416 72 R(24,Z) = -0.056167 -0.000019 0.001861 -0.054306 73 R(25,X) = -1.186958 -0.000089 -0.003896 -1.190854 74 R(25,Y) = -7.100201 -0.000079 0.000724 -7.099477 75 R(25,Z) = 0.051261 -0.000035 0.001320 0.052581 76 R(26,X) = 1.308663 -0.000140 -0.003795 1.304868 77 R(26,Y) = -7.078863 0.000318 -0.000559 -7.079422 78 R(26,Z) = 0.053589 -0.000116 0.000968 0.054558 79 R(27,X) = -2.527656 0.000072 0.002730 -2.524927 80 R(27,Y) = 4.933482 0.000008 0.001412 4.934895 81 R(27,Z) = -0.042680 0.000017 0.001837 -0.040844 82 R(28,X) = 2.442626 -0.000089 0.002644 2.445271 83 R(28,Y) = 4.976249 -0.000006 -0.001349 4.974900 84 R(28,Z) = -0.038819 0.000113 0.001678 -0.037141 85 R(29,X) = -2.442617 0.000087 -0.002652 -2.445269 86 R(29,Y) = -4.976284 -0.000002 0.001368 -4.974916 87 R(29,Z) = 0.036786 -0.000209 -0.000376 0.036409 88 R(30,X) = 2.527662 -0.000073 -0.002727 2.524935 89 R(30,Y) = -4.933532 0.000001 -0.001407 -4.934939 90 R(30,Z) = 0.040666 -0.000112 -0.000557 0.040110 91 R(31,X) = -2.509670 0.000067 0.001378 -2.508292 92 R(31,Y) = 2.453034 -0.000001 0.001398 2.454432 93 R(31,Z) = -0.021095 -0.000008 -0.000184 -0.021278 94 R(32,X) = 2.467212 -0.000120 0.001309 2.468521 95 R(32,Y) = 2.495864 -0.000033 -0.001402 2.494462 96 R(32,Z) = -0.018216 0.000090 0.000293 -0.017923 97 R(33,X) = -2.467217 0.000123 -0.001309 -2.468525 98 R(33,Y) = -2.495820 0.000025 0.001378 -2.494442 99 R(33,Z) = 0.019777 -0.000066 -0.001734 0.018042 100 R(34,X) = 2.509662 -0.000064 -0.001368 2.508294 101 R(34,Y) = -2.452998 0.000004 -0.001428 -2.454426 102 R(34,Z) = 0.022658 0.000031 -0.001266 0.021393 103 R(35,X) = -2.490392 0.000109 0.000034 -2.490358 104 R(35,Y) = -0.021397 0.000016 0.001394 -0.020003 105 R(35,Z) = 0.000377 -0.000050 -0.001749 -0.001371 106 R(36,X) = 2.490379 -0.000103 -0.000026 2.490353 107 R(36,Y) = 0.021472 -0.000021 -0.001438 0.020034 108 R(36,Z) = 0.002666 0.000067 -0.000960 0.001706 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 12 -847.04156777 -1.59e-06 7.43e-05 * 2.79e-05 o 7.36e-03 3.01e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7577812640 6.1414189276 -0.0487310880 C 0.6589427980 6.1528095022 -0.0476446023 C -0.6589353896 -6.1528533294 0.0465625889 C 0.7577882977 -6.1414737980 0.0476479926 C -1.4379983147 4.9443633830 -0.0401373885 C 1.3583255543 4.9668741372 -0.0380664004 C -1.3583242293 -4.9668944984 0.0375447863 C 1.4380064422 -4.9443991499 0.0396152147 C -1.4207926776 2.4614742180 -0.0205914396 C 1.3810444829 2.4840229795 -0.0187053479 C -1.3810486792 -2.4840060831 0.0187712250 C 1.4207940742 -2.4614644314 0.0206545585 C -1.4030715279 -0.0112735406 -0.0007062240 C 1.4030675012 0.0113042512 0.0010089422 C -0.7541861442 3.6955204264 -0.0298098171 C 0.6946957340 3.7071487438 -0.0288024751 C -0.6946943122 -3.7071501050 0.0286363228 C 0.7541882801 -3.6955293045 0.0296426783 C -0.7406875683 1.2297666815 -0.0102510985 C 0.7208327505 1.2414858342 -0.0093227116 C -0.7208352947 -1.2414602739 0.0095232382 C 0.7406856227 -1.2297432784 0.0104509158 H -1.3048601714 7.0793432295 -0.0562875102 H 1.1908654154 7.0994155723 -0.0543059326 H -1.1908540254 -7.0994773835 0.0525812940 H 1.3048680551 -7.0794215969 0.0545575378 H -2.5249266151 4.9348947273 -0.0408437335 H 2.4452705355 4.9748995655 -0.0371411806 H -2.4452692169 -4.9749162203 0.0364093651 H 2.5249350202 -4.9349393813 0.0401096446 H -2.5082919117 2.4544318254 -0.0212784698 H 2.4685205585 2.4944618909 -0.0179233779 H -2.4685251428 -2.4944419621 0.0180421546 H 2.5082937129 -2.4544257795 0.0213925188 H -2.4903577191 -0.0200028490 -0.0013711974 H 2.4903534234 0.0200339908 0.0017062398 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.757782042676 6.141422008036 -0.048598376906 C 0.658942024898 6.152812582706 -0.047511891230 C -0.658936167911 -6.152850297224 0.046695300342 C 0.757787524979 -6.141470765812 0.047780704045 C -1.437999096028 4.944366458742 -0.040004677411 C 1.358324783927 4.966877213057 -0.037933689340 C -1.358325010341 -4.966891461581 0.037677497700 C 1.438005672203 -4.944396112948 0.039747926095 C -1.420793458822 2.461477284052 -0.020458728454 C 1.381043712652 2.484026045644 -0.018572636708 C -1.381049460292 -2.484003036524 0.018903936329 C 1.420793304085 -2.461461384749 0.020787269866 C -1.403072309114 -0.011270484254 -0.000573512801 C 1.403066731030 0.011307307616 0.001141653404 C -0.754186922867 3.695523497222 -0.029677106015 C 0.694694961093 3.707151814677 -0.028669763956 C -0.694695090573 -3.707147063276 0.028769034113 C 0.754187507373 -3.695526262715 0.029775389620 C -0.740688346876 1.229769742633 -0.010118387256 C 0.720831977702 1.241488895378 -0.009190000442 C -0.720836073191 -1.241457222395 0.009655949478 C 0.740684849941 -1.229740226873 0.010583627099 H -1.304860952229 7.079346313675 -0.056154799180 H 1.190864644399 7.099418656538 -0.054173221541 H -1.190854805736 -7.099474355046 0.052714005492 H 1.304867284539 -7.079418568362 0.054690249234 H -2.524927400659 4.934897803029 -0.040711022450 H 2.445269769471 4.974902641361 -0.037008469488 H -2.445270002178 -4.974913183542 0.036542076524 H 2.524934254450 -4.934936344305 0.040242356041 H -2.508292697256 2.454434891362 -0.021145758611 H 2.468519792519 2.494464957058 -0.017790666739 H -2.468525928175 -2.494438915610 0.018174865865 H 2.508292947063 -2.454422732779 0.021525230102 H -2.490358504533 -0.019999792716 -0.001238486159 H 2.490352657484 0.020037047255 0.001838951055 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:34:09 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.757782042676 6.141422008036 -0.048598376906 12.000000000000 C 0.658942024898 6.152812582706 -0.047511891230 12.000000000000 C -0.658936167911 -6.152850297224 0.046695300342 12.000000000000 C 0.757787524979 -6.141470765812 0.047780704045 12.000000000000 C -1.437999096028 4.944366458742 -0.040004677411 12.000000000000 C 1.358324783927 4.966877213057 -0.037933689340 12.000000000000 C -1.358325010341 -4.966891461581 0.037677497700 12.000000000000 C 1.438005672203 -4.944396112948 0.039747926095 12.000000000000 C -1.420793458822 2.461477284052 -0.020458728454 12.000000000000 C 1.381043712652 2.484026045644 -0.018572636708 12.000000000000 C -1.381049460292 -2.484003036524 0.018903936329 12.000000000000 C 1.420793304085 -2.461461384749 0.020787269866 12.000000000000 C -1.403072309114 -0.011270484254 -0.000573512801 12.000000000000 C 1.403066731030 0.011307307616 0.001141653404 12.000000000000 C -0.754186922867 3.695523497222 -0.029677106015 12.000000000000 C 0.694694961093 3.707151814677 -0.028669763956 12.000000000000 C -0.694695090573 -3.707147063276 0.028769034113 12.000000000000 C 0.754187507373 -3.695526262715 0.029775389620 12.000000000000 C -0.740688346876 1.229769742633 -0.010118387256 12.000000000000 C 0.720831977702 1.241488895378 -0.009190000442 12.000000000000 C -0.720836073191 -1.241457222395 0.009655949478 12.000000000000 C 0.740684849941 -1.229740226873 0.010583627099 12.000000000000 H -1.304860952229 7.079346313675 -0.056154799180 1.007825032230 H 1.190864644399 7.099418656538 -0.054173221541 1.007825032230 H -1.190854805736 -7.099474355046 0.052714005492 1.007825032230 H 1.304867284539 -7.079418568362 0.054690249234 1.007825032230 H -2.524927400659 4.934897803029 -0.040711022450 1.007825032230 H 2.445269769471 4.974902641361 -0.037008469488 1.007825032230 H -2.445270002178 -4.974913183542 0.036542076524 1.007825032230 H 2.524934254450 -4.934936344305 0.040242356041 1.007825032230 H -2.508292697256 2.454434891362 -0.021145758611 1.007825032230 H 2.468519792519 2.494464957058 -0.017790666739 1.007825032230 H -2.468525928175 -2.494438915610 0.018174865865 1.007825032230 H 2.508292947063 -2.454422732779 0.021525230102 1.007825032230 H -2.490358504533 -0.019999792716 -0.001238486159 1.007825032230 H 2.490352657484 0.020037047255 0.001838951055 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.96754 B = 116.34555 C = 107.01219 [MHz] Nuclear repulsion = 1489.973852446869159 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 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(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740542 Total Blocks = 5476 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_-1.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 0.9% of DFT collocation blocks in 0.032 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3352016753E-05. Reciprocal condition number of the overlap matrix is 6.3741412807E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04174894359676 -8.47042e+02 8.53009e-06 @DF-UKS iter 1: -847.04156799232260 1.80951e-04 5.24481e-07 DIIS @DF-UKS iter 2: -847.04156801322733 -2.09047e-08 5.30659e-07 DIIS @DF-UKS iter 3: -847.04156804232662 -2.90993e-08 2.45620e-07 DIIS @DF-UKS iter 4: -847.04156804933882 -7.01220e-09 1.12908e-07 DIIS @DF-UKS iter 5: -847.04156805091134 -1.57252e-09 2.83183e-08 DIIS @DF-UKS iter 6: -847.04156805100683 -9.54969e-11 1.13313e-08 DIIS @DF-UKS iter 7: -847.04156805102411 -1.72804e-11 4.94113e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000792771 ; deviation = 7.928e-05 Nbeta = 73.0000586037 ; deviation = 5.860e-05 Ntotal = 147.0001378809 ; deviation = 1.379e-04 @Spin Contamination Metric: 1.396940250E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639694025E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056261 2A -10.056257 3A -10.055899 4A -10.055895 5A -10.055478 6A -10.055475 7A -10.055051 8A -10.055048 9A -10.053970 10A -10.053967 11A -10.053947 12A -10.053944 13A -10.053809 14A -10.053795 15A -10.053466 16A -10.053462 17A -10.038810 18A -10.038808 19A -10.038799 20A -10.038797 21A -10.032514 22A -10.032504 23A -0.756802 24A -0.747721 25A -0.724664 26A -0.693939 27A -0.661437 28A -0.654434 29A -0.651292 30A -0.628578 31A -0.613645 32A -0.598096 33A -0.557507 34A -0.547211 35A -0.498259 36A -0.494948 37A -0.478699 38A -0.469660 39A -0.463293 40A -0.451568 41A -0.398760 42A -0.396858 43A -0.396032 44A -0.366644 45A -0.358938 46A -0.345945 47A -0.328041 48A -0.326632 49A -0.323757 50A -0.313427 51A -0.303322 52A -0.296304 53A -0.288562 54A -0.281537 55A -0.281165 56A -0.277080 57A -0.275936 58A -0.269099 59A -0.254544 60A -0.241530 61A -0.239523 62A -0.228196 63A -0.210999 64A -0.209660 65A -0.204854 66A -0.195876 67A -0.185147 68A -0.169742 69A -0.160591 70A -0.140585 71A -0.117829 72A -0.101242 73A -0.052546 74A -0.006745 Alpha Virtual: 75A 0.071190 76A 0.102187 77A 0.117607 78A 0.139020 79A 0.146203 80A 0.146218 81A 0.146821 82A 0.158043 83A 0.161407 84A 0.165585 85A 0.178688 86A 0.183129 87A 0.185682 88A 0.198049 89A 0.198747 90A 0.206133 91A 0.213606 92A 0.220820 93A 0.242415 94A 0.261379 95A 0.265058 96A 0.290298 97A 0.306767 98A 0.311859 99A 0.323920 100A 0.351362 101A 0.351498 102A 0.368548 103A 0.370706 104A 0.379233 105A 0.385742 106A 0.391150 107A 0.401493 108A 0.407274 109A 0.411011 110A 0.413349 111A 0.420875 112A 0.426722 113A 0.443178 114A 0.452162 115A 0.464284 116A 0.483244 117A 0.489494 118A 0.492639 119A 0.496589 120A 0.497684 121A 0.500823 122A 0.504742 123A 0.512521 124A 0.514749 125A 0.516482 126A 0.519673 127A 0.523569 128A 0.528106 129A 0.538363 130A 0.538665 131A 0.538691 132A 0.540594 133A 0.543310 134A 0.543379 135A 0.555244 136A 0.566996 137A 0.568750 138A 0.571742 139A 0.578145 140A 0.580217 141A 0.582614 142A 0.587542 143A 0.595691 144A 0.600207 145A 0.601794 146A 0.603536 147A 0.605355 148A 0.608159 149A 0.610180 150A 0.610965 151A 0.627230 152A 0.636034 153A 0.637936 154A 0.641109 155A 0.653859 156A 0.655870 157A 0.676174 158A 0.696092 159A 0.699634 160A 0.705400 161A 0.710304 162A 0.721342 163A 0.722787 164A 0.725221 165A 0.731641 166A 0.738948 167A 0.740920 168A 0.742340 169A 0.743914 170A 0.743923 171A 0.763369 172A 0.766842 173A 0.776966 174A 0.781170 175A 0.797812 176A 0.799650 177A 0.800875 178A 0.824111 179A 0.831626 180A 0.838966 181A 0.840398 182A 0.842251 183A 0.846379 184A 0.880573 185A 0.883418 186A 0.886150 187A 0.895759 188A 0.902660 189A 0.911626 190A 0.916206 191A 0.917736 192A 0.928646 193A 0.929143 194A 0.952362 195A 0.953515 196A 0.966058 197A 0.969122 198A 0.970820 199A 1.001926 200A 1.017445 201A 1.022066 202A 1.035186 203A 1.046608 204A 1.053647 205A 1.073193 206A 1.079297 207A 1.084309 208A 1.089164 209A 1.089862 210A 1.090059 211A 1.115624 212A 1.127356 213A 1.136951 214A 1.151504 215A 1.152846 216A 1.157224 217A 1.163756 218A 1.176691 219A 1.180612 220A 1.185315 221A 1.187291 222A 1.200120 223A 1.200556 224A 1.200870 225A 1.209441 226A 1.224704 227A 1.227182 228A 1.246843 229A 1.250233 230A 1.252974 231A 1.257485 232A 1.269457 233A 1.281436 234A 1.302494 235A 1.307535 236A 1.319345 237A 1.335815 238A 1.357709 239A 1.358198 240A 1.398861 241A 1.398948 242A 1.429628 243A 1.447950 244A 1.458436 245A 1.466722 246A 1.492782 247A 1.522668 248A 1.528228 249A 1.528733 250A 1.533155 251A 1.553566 252A 1.559466 253A 1.561755 254A 1.573445 255A 1.581897 256A 1.587590 257A 1.600513 258A 1.609946 259A 1.624696 260A 1.628675 261A 1.635797 262A 1.636336 263A 1.646800 264A 1.657151 265A 1.658606 266A 1.658642 267A 1.666294 268A 1.667661 269A 1.669310 270A 1.691328 271A 1.701147 272A 1.708770 273A 1.722624 274A 1.728141 275A 1.741169 276A 1.749918 277A 1.772387 278A 1.793660 279A 1.809791 280A 1.816908 281A 1.824537 282A 1.830213 283A 1.835690 284A 1.842669 285A 1.843020 286A 1.848458 287A 1.855109 288A 1.859191 289A 1.902937 290A 1.911103 291A 1.917211 292A 1.918431 293A 1.925097 294A 1.935653 295A 1.946572 296A 1.946587 297A 1.958679 298A 1.961080 299A 1.970205 300A 1.996057 301A 1.996582 302A 2.005432 303A 2.005721 304A 2.010699 305A 2.013583 306A 2.024984 307A 2.035554 308A 2.039292 309A 2.040093 310A 2.048132 311A 2.048921 312A 2.061280 313A 2.062907 314A 2.069409 315A 2.077137 316A 2.099264 317A 2.119585 318A 2.122980 319A 2.131340 320A 2.141529 321A 2.154941 322A 2.178332 323A 2.202970 324A 2.208412 325A 2.221125 326A 2.222248 327A 2.243153 328A 2.264798 329A 2.281804 330A 2.282194 331A 2.295468 332A 2.324443 333A 2.324557 334A 2.342303 335A 2.354664 336A 2.361574 337A 2.365137 338A 2.387920 339A 2.389972 340A 2.399419 341A 2.405084 342A 2.413210 343A 2.415678 344A 2.446690 345A 2.484582 346A 2.507981 347A 2.519210 348A 2.524120 349A 2.549833 350A 2.553227 351A 2.583497 352A 2.587537 353A 2.593859 354A 2.634763 355A 2.650823 356A 2.657756 357A 2.660569 358A 2.672738 359A 2.688961 360A 2.704497 361A 2.708368 362A 2.715377 363A 2.717110 364A 2.720100 365A 2.735223 366A 2.739598 367A 2.740965 368A 2.749360 369A 2.756051 370A 2.763721 371A 2.783543 372A 2.784628 373A 2.788622 374A 2.790746 375A 2.810747 376A 2.813448 377A 2.813934 378A 2.820639 379A 2.821767 380A 2.823660 381A 2.826038 382A 2.831484 383A 2.852655 384A 2.868040 385A 2.875432 386A 2.885121 387A 2.888617 388A 2.898040 389A 2.904979 390A 2.914369 391A 2.918937 392A 2.937793 393A 2.945001 394A 2.985581 395A 2.991143 396A 2.996348 397A 2.998812 398A 3.035338 399A 3.049763 400A 3.051445 401A 3.056824 402A 3.066924 403A 3.077123 404A 3.123044 405A 3.126347 406A 3.157810 407A 3.186365 408A 3.200412 409A 3.205136 410A 3.289443 411A 3.290533 412A 3.292239 413A 3.302220 414A 3.326973 415A 3.365815 416A 3.429910 417A 3.433506 418A 3.442189 419A 3.478125 420A 3.488430 421A 3.489133 422A 3.494054 423A 3.500713 424A 3.511687 425A 3.532518 426A 3.558392 427A 3.560957 428A 3.588930 429A 3.591482 430A 3.626603 431A 3.651044 432A 3.692355 433A 3.712786 434A 3.745160 435A 3.752284 436A 3.761028 437A 3.765462 438A 3.787246 439A 3.803875 440A 3.805537 441A 4.128383 442A 4.128921 443A 4.137169 444A 4.140614 445A 4.279345 446A 4.282683 447A 4.300108 448A 4.334741 449A 4.350166 450A 4.352334 451A 4.384518 452A 4.516633 453A 4.754719 454A 4.923116 455A 4.931310 456A 4.932445 457A 4.952764 458A 4.955074 459A 23.526314 460A 23.667214 461A 23.819101 462A 23.906542 463A 23.943119 464A 23.955567 465A 24.003239 466A 24.039813 467A 24.043921 468A 24.082793 469A 24.106407 470A 24.111589 471A 24.198944 472A 24.219863 473A 24.223504 474A 24.235438 475A 24.235946 476A 24.236386 477A 24.254793 478A 24.266624 479A 24.304330 480A 24.304662 Beta Occupied: 1A -10.056442 2A -10.056439 3A -10.056079 4A -10.056075 5A -10.055082 6A -10.055079 7A -10.054651 8A -10.054648 9A -10.054543 10A -10.054528 11A -10.054198 12A -10.054195 13A -10.053239 14A -10.053236 15A -10.053230 16A -10.053227 17A -10.036685 18A -10.036683 19A -10.036673 20A -10.036671 21A -10.029720 22A -10.029709 23A -0.754956 24A -0.746034 25A -0.722897 26A -0.692135 27A -0.658001 28A -0.652363 29A -0.648809 30A -0.625806 31A -0.613165 32A -0.595302 33A -0.553839 34A -0.542892 35A -0.496498 36A -0.494674 37A -0.476945 38A -0.467776 39A -0.460928 40A -0.448710 41A -0.397998 42A -0.395968 43A -0.394486 44A -0.365334 45A -0.358014 46A -0.344701 47A -0.327184 48A -0.325504 49A -0.323346 50A -0.312505 51A -0.302453 52A -0.295393 53A -0.287344 54A -0.279484 55A -0.276618 56A -0.275780 57A -0.274932 58A -0.264610 59A -0.253903 60A -0.238528 61A -0.236526 62A -0.227646 63A -0.209591 64A -0.209184 65A -0.199316 66A -0.195441 67A -0.176075 68A -0.162927 69A -0.154006 70A -0.132619 71A -0.115862 72A -0.091771 73A -0.035911 Beta Virtual: 74A 0.037061 75A 0.083990 76A 0.100871 77A 0.127748 78A 0.146402 79A 0.146414 80A 0.146848 81A 0.155619 82A 0.158532 83A 0.165908 84A 0.170462 85A 0.179407 86A 0.183532 87A 0.186247 88A 0.198440 89A 0.199288 90A 0.210340 91A 0.214027 92A 0.221522 93A 0.242853 94A 0.262848 95A 0.269338 96A 0.291100 97A 0.310175 98A 0.311549 99A 0.326057 100A 0.351844 101A 0.353069 102A 0.368682 103A 0.371298 104A 0.379320 105A 0.386857 106A 0.391889 107A 0.401314 108A 0.407071 109A 0.411289 110A 0.413975 111A 0.423189 112A 0.429156 113A 0.444787 114A 0.454858 115A 0.465114 116A 0.483844 117A 0.493477 118A 0.494298 119A 0.499178 120A 0.500759 121A 0.505316 122A 0.506562 123A 0.514686 124A 0.518225 125A 0.518267 126A 0.523487 127A 0.524621 128A 0.537091 129A 0.540207 130A 0.542520 131A 0.542928 132A 0.543350 133A 0.543621 134A 0.545280 135A 0.556177 136A 0.569654 137A 0.571942 138A 0.575888 139A 0.579982 140A 0.581925 141A 0.583091 142A 0.588456 143A 0.596721 144A 0.602299 145A 0.604062 146A 0.604562 147A 0.609344 148A 0.611123 149A 0.612461 150A 0.612497 151A 0.627235 152A 0.638739 153A 0.639588 154A 0.642568 155A 0.658498 156A 0.659101 157A 0.678087 158A 0.696591 159A 0.701274 160A 0.706537 161A 0.711041 162A 0.722617 163A 0.725823 164A 0.727954 165A 0.735556 166A 0.739997 167A 0.741671 168A 0.743260 169A 0.744547 170A 0.744657 171A 0.764013 172A 0.768430 173A 0.777052 174A 0.782383 175A 0.798340 176A 0.801317 177A 0.803380 178A 0.825091 179A 0.832521 180A 0.840038 181A 0.841671 182A 0.842893 183A 0.847218 184A 0.881586 185A 0.885611 186A 0.886938 187A 0.898524 188A 0.903111 189A 0.913112 190A 0.917073 191A 0.918698 192A 0.929673 193A 0.930557 194A 0.953914 195A 0.954420 196A 0.967462 197A 0.969996 198A 0.972486 199A 1.003188 200A 1.018827 201A 1.023215 202A 1.036483 203A 1.046644 204A 1.056265 205A 1.076993 206A 1.081625 207A 1.086737 208A 1.090037 209A 1.090741 210A 1.091011 211A 1.117483 212A 1.128469 213A 1.138869 214A 1.153138 215A 1.155871 216A 1.158646 217A 1.165008 218A 1.179105 219A 1.183988 220A 1.189532 221A 1.190503 222A 1.200886 223A 1.201501 224A 1.205087 225A 1.211857 226A 1.228217 227A 1.229547 228A 1.249043 229A 1.251474 230A 1.255917 231A 1.257529 232A 1.273568 233A 1.283328 234A 1.302879 235A 1.308884 236A 1.319800 237A 1.337621 238A 1.359206 239A 1.359296 240A 1.400299 241A 1.400498 242A 1.431199 243A 1.449477 244A 1.460350 245A 1.468555 246A 1.493510 247A 1.524143 248A 1.528631 249A 1.529657 250A 1.534327 251A 1.554425 252A 1.562356 253A 1.566395 254A 1.574270 255A 1.582344 256A 1.588717 257A 1.603847 258A 1.611912 259A 1.628152 260A 1.632468 261A 1.636187 262A 1.638439 263A 1.648861 264A 1.659810 265A 1.659820 266A 1.660533 267A 1.667437 268A 1.670950 269A 1.672847 270A 1.693760 271A 1.702334 272A 1.710229 273A 1.723385 274A 1.729855 275A 1.741690 276A 1.750885 277A 1.774596 278A 1.793870 279A 1.810734 280A 1.817705 281A 1.826717 282A 1.831343 283A 1.836865 284A 1.843604 285A 1.843934 286A 1.851480 287A 1.855910 288A 1.860790 289A 1.904920 290A 1.911474 291A 1.919804 292A 1.921815 293A 1.926041 294A 1.935891 295A 1.951503 296A 1.951563 297A 1.960490 298A 1.963081 299A 1.971627 300A 1.998105 301A 1.999429 302A 2.006239 303A 2.009575 304A 2.011677 305A 2.020759 306A 2.025515 307A 2.035686 308A 2.040290 309A 2.041487 310A 2.049941 311A 2.051897 312A 2.063334 313A 2.063677 314A 2.070577 315A 2.081136 316A 2.102104 317A 2.119834 318A 2.125683 319A 2.131754 320A 2.141504 321A 2.158545 322A 2.178675 323A 2.203793 324A 2.208555 325A 2.222389 326A 2.224674 327A 2.246091 328A 2.268872 329A 2.282517 330A 2.287259 331A 2.298111 332A 2.324538 333A 2.325201 334A 2.343678 335A 2.355428 336A 2.361276 337A 2.368619 338A 2.389233 339A 2.391333 340A 2.401982 341A 2.404797 342A 2.414610 343A 2.416521 344A 2.447348 345A 2.487314 346A 2.508207 347A 2.521487 348A 2.524252 349A 2.551542 350A 2.554447 351A 2.586908 352A 2.591055 353A 2.597387 354A 2.636436 355A 2.653810 356A 2.658748 357A 2.663441 358A 2.673369 359A 2.692385 360A 2.704957 361A 2.709051 362A 2.715602 363A 2.718036 364A 2.720609 365A 2.735970 366A 2.741822 367A 2.743699 368A 2.749638 369A 2.756356 370A 2.764118 371A 2.783809 372A 2.785540 373A 2.789202 374A 2.791274 375A 2.811359 376A 2.819130 377A 2.819654 378A 2.822330 379A 2.824247 380A 2.825991 381A 2.826747 382A 2.840207 383A 2.853581 384A 2.868754 385A 2.879666 386A 2.886509 387A 2.889119 388A 2.898970 389A 2.906810 390A 2.914588 391A 2.919419 392A 2.941520 393A 2.950195 394A 2.991170 395A 2.992117 396A 2.997103 397A 3.001613 398A 3.035888 399A 3.053717 400A 3.056636 401A 3.057503 402A 3.067970 403A 3.077953 404A 3.126899 405A 3.129734 406A 3.160614 407A 3.188353 408A 3.201377 409A 3.206785 410A 3.289872 411A 3.290797 412A 3.292491 413A 3.302994 414A 3.327438 415A 3.366549 416A 3.430535 417A 3.434244 418A 3.443197 419A 3.478313 420A 3.489582 421A 3.489831 422A 3.495029 423A 3.501336 424A 3.512372 425A 3.533608 426A 3.559282 427A 3.561635 428A 3.589476 429A 3.592001 430A 3.627508 431A 3.652004 432A 3.692915 433A 3.713851 434A 3.747516 435A 3.753146 436A 3.763358 437A 3.765943 438A 3.789009 439A 3.806392 440A 3.808043 441A 4.129622 442A 4.130179 443A 4.138232 444A 4.141686 445A 4.280213 446A 4.283888 447A 4.303013 448A 4.336304 449A 4.352376 450A 4.355426 451A 4.386799 452A 4.518812 453A 4.757343 454A 4.924054 455A 4.932744 456A 4.934023 457A 4.954091 458A 4.957014 459A 23.526968 460A 23.667797 461A 23.819731 462A 23.907196 463A 23.943704 464A 23.956167 465A 24.003817 466A 24.040356 467A 24.044432 468A 24.083410 469A 24.106133 470A 24.111170 471A 24.201004 472A 24.221273 473A 24.224922 474A 24.236096 475A 24.237077 476A 24.238068 477A 24.256177 478A 24.268072 479A 24.304923 480A 24.305256 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156805102411 => Energetics <= Nuclear Repulsion Energy = 1489.9738524468691594 One-Electron Energy = -4120.7099492389806983 Two-Electron Energy = 1884.9527716862753550 DFT Exchange-Correlation Energy = -101.2582429451878312 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415680510237735 UHF NO Occupations: HONO-2 : 72 A 1.9981262 HONO-1 : 73 A 1.9975693 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024307 LUNO+1 : 76 A 0.0018738 LUNO+2 : 77 A 0.0008411 LUNO+3 : 78 A 0.0005895 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0001 Z: -0.0023 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: 0.0020 Dipole Moment: [e a0] X: 0.0000 Y: 0.0001 Z: -0.0003 Total: 0.0004 Dipole Moment: [D] X: 0.0000 Y: 0.0003 Z: -0.0008 Total: 0.0009 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:37:34 2022 Module time: user time = 3830.18 seconds = 63.84 minutes system time = 145.81 seconds = 2.43 minutes total time = 205 seconds = 3.42 minutes Total time: user time = 83911.12 seconds = 1398.52 minutes system time = 2863.68 seconds = 47.73 minutes total time = 4628 seconds = 77.13 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:37:34 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.757782042676 6.141422008036 -0.048598376906 12.000000000000 C 0.658942024898 6.152812582706 -0.047511891230 12.000000000000 C -0.658936167911 -6.152850297224 0.046695300342 12.000000000000 C 0.757787524979 -6.141470765812 0.047780704045 12.000000000000 C -1.437999096028 4.944366458742 -0.040004677411 12.000000000000 C 1.358324783927 4.966877213057 -0.037933689340 12.000000000000 C -1.358325010341 -4.966891461581 0.037677497700 12.000000000000 C 1.438005672203 -4.944396112948 0.039747926095 12.000000000000 C -1.420793458822 2.461477284052 -0.020458728454 12.000000000000 C 1.381043712652 2.484026045644 -0.018572636708 12.000000000000 C -1.381049460292 -2.484003036524 0.018903936329 12.000000000000 C 1.420793304085 -2.461461384749 0.020787269866 12.000000000000 C -1.403072309114 -0.011270484254 -0.000573512801 12.000000000000 C 1.403066731030 0.011307307616 0.001141653404 12.000000000000 C -0.754186922867 3.695523497222 -0.029677106015 12.000000000000 C 0.694694961093 3.707151814677 -0.028669763956 12.000000000000 C -0.694695090573 -3.707147063276 0.028769034113 12.000000000000 C 0.754187507373 -3.695526262715 0.029775389620 12.000000000000 C -0.740688346876 1.229769742633 -0.010118387256 12.000000000000 C 0.720831977702 1.241488895378 -0.009190000442 12.000000000000 C -0.720836073191 -1.241457222395 0.009655949478 12.000000000000 C 0.740684849941 -1.229740226873 0.010583627099 12.000000000000 H -1.304860952229 7.079346313675 -0.056154799180 1.007825032230 H 1.190864644399 7.099418656538 -0.054173221541 1.007825032230 H -1.190854805736 -7.099474355046 0.052714005492 1.007825032230 H 1.304867284539 -7.079418568362 0.054690249234 1.007825032230 H -2.524927400659 4.934897803029 -0.040711022450 1.007825032230 H 2.445269769471 4.974902641361 -0.037008469488 1.007825032230 H -2.445270002178 -4.974913183542 0.036542076524 1.007825032230 H 2.524934254450 -4.934936344305 0.040242356041 1.007825032230 H -2.508292697256 2.454434891362 -0.021145758611 1.007825032230 H 2.468519792519 2.494464957058 -0.017790666739 1.007825032230 H -2.468525928175 -2.494438915610 0.018174865865 1.007825032230 H 2.508292947063 -2.454422732779 0.021525230102 1.007825032230 H -2.490358504533 -0.019999792716 -0.001238486159 1.007825032230 H 2.490352657484 0.020037047255 0.001838951055 1.007825032230 Nuclear repulsion = 1489.973852446869159 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 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: 20 Integrals threads: 20 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 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 BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740542 Total Blocks = 5476 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000005555381 -0.000006288728 0.000000890138 2 0.000011178379 -0.000014694850 0.000002332183 3 -0.000002873530 0.000006959695 0.000000409995 4 -0.000000213981 -0.000000000117 0.000001810375 5 0.000001224848 -0.000012381046 -0.000017277786 6 -0.000007666969 0.000010595486 -0.000016385378 7 -0.000002323231 -0.000007463978 0.000036868689 8 0.000008090836 0.000007887059 0.000038142515 9 -0.000000854363 -0.000025792028 -0.000006109010 10 -0.000007981208 0.000011431200 -0.000003722896 11 0.000001137459 -0.000005311184 -0.000000383410 12 0.000006119775 0.000028907249 0.000001909102 13 0.000003152473 -0.000017127859 0.000005328365 14 -0.000004179235 0.000024979135 -0.000001954238 15 0.000001462776 0.000027851123 0.000010877710 16 0.000006650648 -0.000014281082 0.000005598249 17 -0.000000596431 0.000016732031 -0.000011649219 18 -0.000009022021 -0.000024489875 -0.000017057735 19 -0.000011559518 0.000030632178 -0.000005004234 20 0.000015934185 -0.000019752125 -0.000004782912 21 -0.000013174688 0.000024576835 0.000002920465 22 0.000007936012 -0.000024837734 0.000003190165 23 0.000002467638 -0.000012486228 0.000003295371 24 -0.000003875627 -0.000014303994 0.000005924710 25 0.000002833666 0.000007179957 -0.000014048768 26 0.000002095221 0.000002016099 -0.000011577143 27 -0.000000854896 0.000003707803 0.000004169134 28 0.000003929496 0.000002436206 0.000004551657 29 -0.000004164646 -0.000001463501 -0.000012061270 30 0.000001017276 -0.000004977026 -0.000011651763 31 -0.000004119807 0.000005211030 0.000001888699 32 0.000006357710 0.000003153549 0.000001882014 33 -0.000006706281 -0.000002580888 0.000000378464 34 0.000004374074 -0.000006004825 0.000000352666 35 -0.000007518545 0.000001579931 0.000000964610 36 0.000007278993 -0.000001596770 0.000000018085 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:38:31 2022 Module time: user time = 877.80 seconds = 14.63 minutes system time = 25.03 seconds = 0.42 minutes total time = 57 seconds = 0.95 minutes Total time: user time = 84788.98 seconds = 1413.15 minutes system time = 2888.71 seconds = 48.15 minutes total time = 4685 seconds = 78.08 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.4320005234 11.6056056160 -0.0918376225 C 1.2452199596 11.6271306826 -0.0897844621 C -1.2452088915 -11.6272019527 0.0882413290 C 1.4320108835 -11.6056977549 0.0902924447 C -2.7174244601 9.3434984709 -0.0755978840 C 2.5668618310 9.3860376315 -0.0716842838 C -2.5668622589 -9.3860645573 0.0712001517 C 2.7174368873 -9.3435545092 0.0751126944 C -2.6849105180 4.6515179309 -0.0386613937 C 2.6097943842 4.6941289148 -0.0350971968 C -2.6098052457 -4.6940854338 0.0357232624 C 2.6849102256 -4.6514878856 0.0392822469 C -2.6514223984 -0.0212981285 -0.0010837821 C 2.6514118574 0.0213677146 0.0021574123 C -1.4252067316 6.9835272999 -0.0560816026 C 1.3127832172 7.0055016352 -0.0541780020 C -1.3127834619 -7.0054926564 0.0543655954 C 1.4252078362 -6.9835325260 0.0562673317 C -1.3996981199 2.3239280110 -0.0191209807 C 1.3621750203 2.3460740001 -0.0173665839 C -1.3621827597 -2.3460141468 0.0182471000 C 1.3996915117 -2.3238722342 0.0200001566 H -2.4658298315 13.3780256801 -0.1061171911 H 2.2504080304 13.4159569108 -0.1023725520 H -2.2503894380 -13.4160621657 0.0996150334 H 2.4658417978 -13.3781622217 0.1033495928 H -4.7714212739 9.3256053048 -0.0769326827 H 4.6208901672 9.4012034930 -0.0699358717 H -4.6208906069 -9.4012234148 0.0690545167 H 4.7714342257 -9.3256781373 0.0760470316 H -4.7399862403 4.6382097374 -0.0399596925 H 4.6648263431 4.7138555984 -0.0336194877 H -4.6648379378 -4.7138063872 0.0343455189 H 4.7399867124 -4.6381867610 0.0406767897 H -4.7060955278 -0.0377941308 -0.0023403997 H 4.7060844785 0.0378645317 0.0034751139 -0.0000055554 -0.0000062887 0.0000008901 0.0000111784 -0.0000146949 0.0000023322 -0.0000028735 0.0000069597 0.0000004100 -0.0000002140 -0.0000000001 0.0000018104 0.0000012248 -0.0000123810 -0.0000172778 -0.0000076670 0.0000105955 -0.0000163854 -0.0000023232 -0.0000074640 0.0000368687 0.0000080908 0.0000078871 0.0000381425 -0.0000008544 -0.0000257920 -0.0000061090 -0.0000079812 0.0000114312 -0.0000037229 0.0000011375 -0.0000053112 -0.0000003834 0.0000061198 0.0000289072 0.0000019091 0.0000031525 -0.0000171279 0.0000053284 -0.0000041792 0.0000249791 -0.0000019542 0.0000014628 0.0000278511 0.0000108777 0.0000066506 -0.0000142811 0.0000055982 -0.0000005964 0.0000167320 -0.0000116492 -0.0000090220 -0.0000244899 -0.0000170577 -0.0000115595 0.0000306322 -0.0000050042 0.0000159342 -0.0000197521 -0.0000047829 -0.0000131747 0.0000245768 0.0000029205 0.0000079360 -0.0000248377 0.0000031902 0.0000024676 -0.0000124862 0.0000032954 -0.0000038756 -0.0000143040 0.0000059247 0.0000028337 0.0000071800 -0.0000140488 0.0000020952 0.0000020161 -0.0000115771 -0.0000008549 0.0000037078 0.0000041691 0.0000039295 0.0000024362 0.0000045517 -0.0000041646 -0.0000014635 -0.0000120613 0.0000010173 -0.0000049770 -0.0000116518 -0.0000041198 0.0000052110 0.0000018887 0.0000063577 0.0000031535 0.0000018820 -0.0000067063 -0.0000025809 0.0000003785 0.0000043741 -0.0000060048 0.0000003527 -0.0000075185 0.0000015799 0.0000009646 0.0000072790 -0.0000015968 0.0000000181 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.432001 -0.757782 R(1,Y) = 11.605606 6.141422 R(1,Z) = -0.091838 -0.048598 R(2,X) = 1.245220 0.658942 R(2,Y) = 11.627131 6.152813 R(2,Z) = -0.089784 -0.047512 R(3,X) = -1.245209 -0.658936 R(3,Y) = -11.627202 -6.152850 R(3,Z) = 0.088241 0.046695 R(4,X) = 1.432011 0.757788 R(4,Y) = -11.605698 -6.141471 R(4,Z) = 0.090292 0.047781 R(5,X) = -2.717424 -1.437999 R(5,Y) = 9.343498 4.944366 R(5,Z) = -0.075598 -0.040005 R(6,X) = 2.566862 1.358325 R(6,Y) = 9.386038 4.966877 R(6,Z) = -0.071684 -0.037934 R(7,X) = -2.566862 -1.358325 R(7,Y) = -9.386065 -4.966891 R(7,Z) = 0.071200 0.037677 R(8,X) = 2.717437 1.438006 R(8,Y) = -9.343555 -4.944396 R(8,Z) = 0.075113 0.039748 R(9,X) = -2.684911 -1.420793 R(9,Y) = 4.651518 2.461477 R(9,Z) = -0.038661 -0.020459 R(10,X) = 2.609794 1.381044 R(10,Y) = 4.694129 2.484026 R(10,Z) = -0.035097 -0.018573 R(11,X) = -2.609805 -1.381049 R(11,Y) = -4.694085 -2.484003 R(11,Z) = 0.035723 0.018904 R(12,X) = 2.684910 1.420793 R(12,Y) = -4.651488 -2.461461 R(12,Z) = 0.039282 0.020787 R(13,X) = -2.651422 -1.403072 R(13,Y) = -0.021298 -0.011270 R(13,Z) = -0.001084 -0.000574 R(14,X) = 2.651412 1.403067 R(14,Y) = 0.021368 0.011307 R(14,Z) = 0.002157 0.001142 R(15,X) = -1.425207 -0.754187 R(15,Y) = 6.983527 3.695523 R(15,Z) = -0.056082 -0.029677 R(16,X) = 1.312783 0.694695 R(16,Y) = 7.005502 3.707152 R(16,Z) = -0.054178 -0.028670 R(17,X) = -1.312783 -0.694695 R(17,Y) = -7.005493 -3.707147 R(17,Z) = 0.054366 0.028769 R(18,X) = 1.425208 0.754188 R(18,Y) = -6.983533 -3.695526 R(18,Z) = 0.056267 0.029775 R(19,X) = -1.399698 -0.740688 R(19,Y) = 2.323928 1.229770 R(19,Z) = -0.019121 -0.010118 R(20,X) = 1.362175 0.720832 R(20,Y) = 2.346074 1.241489 R(20,Z) = -0.017367 -0.009190 R(21,X) = -1.362183 -0.720836 R(21,Y) = -2.346014 -1.241457 R(21,Z) = 0.018247 0.009656 R(22,X) = 1.399692 0.740685 R(22,Y) = -2.323872 -1.229740 R(22,Z) = 0.020000 0.010584 R(23,X) = -2.465830 -1.304861 R(23,Y) = 13.378026 7.079346 R(23,Z) = -0.106117 -0.056155 R(24,X) = 2.250408 1.190865 R(24,Y) = 13.415957 7.099419 R(24,Z) = -0.102373 -0.054173 R(25,X) = -2.250389 -1.190855 R(25,Y) = -13.416062 -7.099474 R(25,Z) = 0.099615 0.052714 R(26,X) = 2.465842 1.304867 R(26,Y) = -13.378162 -7.079419 R(26,Z) = 0.103350 0.054690 R(27,X) = -4.771421 -2.524927 R(27,Y) = 9.325605 4.934898 R(27,Z) = -0.076933 -0.040711 R(28,X) = 4.620890 2.445270 R(28,Y) = 9.401203 4.974903 R(28,Z) = -0.069936 -0.037008 R(29,X) = -4.620891 -2.445270 R(29,Y) = -9.401223 -4.974913 R(29,Z) = 0.069055 0.036542 R(30,X) = 4.771434 2.524934 R(30,Y) = -9.325678 -4.934936 R(30,Z) = 0.076047 0.040242 R(31,X) = -4.739986 -2.508293 R(31,Y) = 4.638210 2.454435 R(31,Z) = -0.039960 -0.021146 R(32,X) = 4.664826 2.468520 R(32,Y) = 4.713856 2.494465 R(32,Z) = -0.033619 -0.017791 R(33,X) = -4.664838 -2.468526 R(33,Y) = -4.713806 -2.494439 R(33,Z) = 0.034346 0.018175 R(34,X) = 4.739987 2.508293 R(34,Y) = -4.638187 -2.454423 R(34,Z) = 0.040677 0.021525 R(35,X) = -4.706096 -2.490358 R(35,Y) = -0.037794 -0.020000 R(35,Z) = -0.002340 -0.001238 R(36,X) = 4.706084 2.490353 R(36,Y) = 0.037865 0.020037 R(36,Z) = 0.003475 0.001839 Current energy : -847.0415680510 Energy change for the previous step: Projected : -0.0000508638 Actual : -0.0000002774 Energy ratio indicates iffy step: Trust radius decreased to 7.812e-03. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 12 11 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.00781 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.02537 1.00000 1 1 0.02169 50.10601 1 2 0.01421 290.15599 1 3 0.01019 652.84455 1 4 0.00840 988.85242 1 5 0.00787 1133.40485 1 6 0.00781 1150.04708 1 ------------------------------------------------ Norm of target step-size 0.00781 Projected energy change by RFO approximation: -0.0000028307 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.757782 0.000046 0.000666 -0.757116 2 R(1,Y) = 6.141422 0.000052 0.000158 6.141580 3 R(1,Z) = -0.048598 -0.000007 -0.000346 -0.048944 4 R(2,X) = 0.658942 -0.000092 0.000676 0.659618 5 R(2,Y) = 6.152813 0.000121 0.000010 6.152823 6 R(2,Z) = -0.047512 -0.000019 -0.000270 -0.047782 7 R(3,X) = -0.658936 0.000024 -0.000687 -0.659623 8 R(3,Y) = -6.152850 -0.000057 0.000014 -6.152837 9 R(3,Z) = 0.046695 -0.000003 0.000432 0.047127 10 R(4,X) = 0.757788 0.000002 -0.000677 0.757111 11 R(4,Y) = -6.141471 0.000000 -0.000127 -6.141598 12 R(4,Z) = 0.047781 -0.000015 0.000501 0.048281 13 R(5,X) = -1.437999 -0.000010 0.000553 -1.437446 14 R(5,Y) = 4.944366 0.000102 0.000215 4.944582 15 R(5,Z) = -0.040005 0.000142 -0.000073 -0.040078 16 R(6,X) = 1.358325 0.000063 0.000537 1.358861 17 R(6,Y) = 4.966877 -0.000087 -0.000093 4.966784 18 R(6,Z) = -0.037934 0.000135 0.000148 -0.037786 19 R(7,X) = -1.358325 0.000019 -0.000542 -1.358867 20 R(7,Y) = -4.966891 0.000061 0.000103 -4.966788 21 R(7,Z) = 0.037677 -0.000304 -0.000175 0.037502 22 R(8,X) = 1.438006 -0.000067 -0.000558 1.437448 23 R(8,Y) = -4.944396 -0.000065 -0.000198 -4.944594 24 R(8,Z) = 0.039748 -0.000314 0.000033 0.039781 25 R(9,X) = -1.420793 0.000007 0.000280 -1.420513 26 R(9,Y) = 2.461477 0.000212 0.000174 2.461652 27 R(9,Z) = -0.020459 0.000050 0.000081 -0.020377 28 R(10,X) = 1.381044 0.000066 0.000270 1.381313 29 R(10,Y) = 2.484026 -0.000094 -0.000132 2.483894 30 R(10,Z) = -0.018573 0.000031 0.000406 -0.018166 31 R(11,X) = -1.381049 -0.000009 -0.000264 -1.381313 32 R(11,Y) = -2.484003 0.000044 0.000114 -2.483889 33 R(11,Z) = 0.018904 0.000003 -0.000595 0.018309 34 R(12,X) = 1.420793 -0.000050 -0.000273 1.420520 35 R(12,Y) = -2.461461 -0.000238 -0.000190 -2.461652 36 R(12,Z) = 0.020787 -0.000016 -0.000273 0.020514 37 R(13,X) = -1.403072 -0.000026 0.000010 -1.403063 38 R(13,Y) = -0.011270 0.000141 0.000138 -0.011133 39 R(13,Z) = -0.000574 -0.000044 -0.000361 -0.000934 40 R(14,X) = 1.403067 0.000034 0.000001 1.403068 41 R(14,Y) = 0.011307 -0.000206 -0.000169 0.011138 42 R(14,Z) = 0.001142 0.000016 0.000100 0.001242 43 R(15,X) = -0.754187 -0.000012 0.000401 -0.753786 44 R(15,Y) = 3.695523 -0.000229 0.000106 3.695630 45 R(15,Z) = -0.029677 -0.000090 0.000084 -0.029593 46 R(16,X) = 0.694695 -0.000055 0.000405 0.695100 47 R(16,Y) = 3.707152 0.000118 -0.000034 3.707117 48 R(16,Z) = -0.028670 -0.000046 0.000266 -0.028403 49 R(17,X) = -0.694695 0.000005 -0.000403 -0.695098 50 R(17,Y) = -3.707147 -0.000138 0.000027 -3.707120 51 R(17,Z) = 0.028769 0.000096 -0.000460 0.028309 52 R(18,X) = 0.754188 0.000074 -0.000401 0.753787 53 R(18,Y) = -3.695526 0.000202 -0.000107 -3.695633 54 R(18,Z) = 0.029775 0.000141 -0.000281 0.029494 55 R(19,X) = -0.740688 0.000095 0.000142 -0.740546 56 R(19,Y) = 1.229770 -0.000252 0.000069 1.229838 57 R(19,Z) = -0.010118 0.000041 -0.000027 -0.010146 58 R(20,X) = 0.720832 -0.000131 0.000132 0.720964 59 R(20,Y) = 1.241489 0.000163 -0.000068 1.241421 60 R(20,Z) = -0.009190 0.000039 0.000214 -0.008976 61 R(21,X) = -0.720836 0.000109 -0.000123 -0.720959 62 R(21,Y) = -1.241457 -0.000202 0.000041 -1.241417 63 R(21,Z) = 0.009656 -0.000024 -0.000417 0.009239 64 R(22,X) = 0.740685 -0.000065 -0.000133 0.740552 65 R(22,Y) = -1.229740 0.000205 -0.000094 -1.229835 66 R(22,Z) = 0.010584 -0.000026 -0.000177 0.010407 67 R(23,X) = -1.304861 -0.000020 0.000771 -1.304090 68 R(23,Y) = 7.079346 0.000103 0.000228 7.079574 69 R(23,Z) = -0.056155 -0.000027 -0.000679 -0.056833 70 R(24,X) = 1.190865 0.000032 0.000778 1.191642 71 R(24,Y) = 7.099419 0.000118 -0.000029 7.099389 72 R(24,Z) = -0.054173 -0.000049 -0.000638 -0.054811 73 R(25,X) = -1.190855 -0.000023 -0.000792 -1.191647 74 R(25,Y) = -7.099474 -0.000059 0.000063 -7.099411 75 R(25,Z) = 0.052714 0.000116 0.001343 0.054057 76 R(26,X) = 1.304867 -0.000017 -0.000786 1.304081 77 R(26,Y) = -7.079419 -0.000017 -0.000185 -7.079603 78 R(26,Z) = 0.054690 0.000095 0.001371 0.056061 79 R(27,X) = -2.524927 0.000007 0.000543 -2.524384 80 R(27,Y) = 4.934898 -0.000031 0.000300 4.935198 81 R(27,Z) = -0.040711 -0.000034 -0.000256 -0.040967 82 R(28,X) = 2.445270 -0.000032 0.000542 2.445812 83 R(28,Y) = 4.974903 -0.000020 -0.000247 4.974656 84 R(28,Z) = -0.037008 -0.000037 0.000188 -0.036820 85 R(29,X) = -2.445270 0.000034 -0.000547 -2.445817 86 R(29,Y) = -4.974913 0.000012 0.000256 -4.974658 87 R(29,Z) = 0.036542 0.000099 0.000101 0.036643 88 R(30,X) = 2.524934 -0.000008 -0.000548 2.524386 89 R(30,Y) = -4.934936 0.000041 -0.000281 -4.935217 90 R(30,Z) = 0.040242 0.000096 0.000523 0.040765 91 R(31,X) = -2.508293 0.000034 0.000273 -2.508019 92 R(31,Y) = 2.454435 -0.000043 0.000254 2.454689 93 R(31,Z) = -0.021146 -0.000016 -0.000046 -0.021192 94 R(32,X) = 2.468520 -0.000052 0.000273 2.468793 95 R(32,Y) = 2.494465 -0.000026 -0.000288 2.494177 96 R(32,Z) = -0.017791 -0.000016 0.000440 -0.017350 97 R(33,X) = -2.468526 0.000055 -0.000267 -2.468793 98 R(33,Y) = -2.494439 0.000021 0.000267 -2.494172 99 R(33,Z) = 0.018175 -0.000003 -0.000680 0.017495 100 R(34,X) = 2.508293 -0.000036 -0.000267 2.508026 101 R(34,Y) = -2.454423 0.000049 -0.000270 -2.454692 102 R(34,Z) = 0.021525 -0.000003 -0.000200 0.021325 103 R(35,X) = -2.490358 0.000062 0.000007 -2.490352 104 R(35,Y) = -0.020000 -0.000013 0.000251 -0.019748 105 R(35,Z) = -0.001238 -0.000008 -0.000500 -0.001739 106 R(36,X) = 2.490353 -0.000060 0.000004 2.490357 107 R(36,Y) = 0.020037 0.000013 -0.000285 0.019752 108 R(36,Z) = 0.001839 -0.000000 0.000193 0.002032 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 13 -847.04156805 -2.77e-07 * 3.81e-05 * 1.16e-05 o 2.59e-03 7.52e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 13 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -847.039051673552 -847.039051673552 0.01357514 0.00527445 0.06213815 0.02221764 ~ 2 -847.041082096608 -0.002030423057 0.00699603 0.00273844 0.01774690 0.00592831 ~ 3 -847.041511673654 -0.000429577046 0.00201995 0.00079861 0.00706052 0.00279724 ~ 4 -847.041559956526 -0.000048282872 0.00062019 0.00024140 0.14230438 0.04811252 ~ 5 -847.041557459142 0.000002497384 0.00047183 0.00015551 0.15679806 0.04811260 ~ 6 -847.041439727013 0.000117732129 0.00187347 0.00078959 0.01841044 0.00768110 ~ 7 -847.041567548274 -0.000127821260 0.00008311 0.00003505 0.15739598 0.04811252 ~ 8 -847.041515548660 0.000051999614 0.00051431 0.00016356 0.15175610 0.03876663 ~ 9 -847.041565525892 -0.000049977232 0.00015835 0.00004188 0.19768720 0.04811339 ~ 10 -847.041559803502 0.000005722390 0.00044667 0.00011993 0.12334127 0.04811256 ~ 11 -847.041566187349 -0.000006383847 0.00021038 0.00006993 0.03015416 0.01202814 ~ 12 -847.041567773651 -0.000001586302 0.00007434 0.00002794 0.00736246 0.00300704 ~ 13 -847.041568051024 -0.000000277373 0.00003814 0.00001160 0.00259013 0.00075181 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -847.0415680510241 Final (previous) structure: Cartesian Geometry (in Angstrom) C -0.7577820397 6.1414219839 -0.0485983767 C 0.6589420223 6.1528125585 -0.0475118910 C -0.6589361653 -6.1528502730 0.0466953002 C 0.7577875220 -6.1414707417 0.0477807039 C -1.4379990904 4.9443664393 -0.0400046773 C 1.3583247786 4.9668771935 -0.0379336892 C -1.3583250050 -4.9668914421 0.0376774976 C 1.4380056666 -4.9443960935 0.0397479259 C -1.4207934532 2.4614772744 -0.0204587284 C 1.3810437072 2.4840260359 -0.0185726366 C -1.3810494549 -2.4840030268 0.0189039363 C 1.4207932985 -2.4614613751 0.0207872698 C -1.4030723036 -0.0112704842 -0.0005735128 C 1.4030667255 0.0113073076 0.0011416534 C -0.7541869199 3.6955234827 -0.0296771059 C 0.6946949584 3.7071518001 -0.0286697638 C -0.6946950878 -3.7071470487 0.0287690340 C 0.7541875044 -3.6955262482 0.0297753895 C -0.7406883440 1.2297697378 -0.0101183872 C 0.7208319749 1.2414888905 -0.0091900004 C -0.7208360704 -1.2414572175 0.0096559494 C 0.7406848470 -1.2297402220 0.0105836271 H -1.3048609471 7.0793462858 -0.0561547990 H 1.1908646397 7.0994186286 -0.0541732213 H -1.1908548011 -7.0994743271 0.0527140053 H 1.3048672794 -7.0794185405 0.0546902490 H -2.5249273907 4.9348977836 -0.0407110223 H 2.4452697599 4.9749026218 -0.0370084693 H -2.4452699926 -4.9749131640 0.0365420764 H 2.5249342445 -4.9349363249 0.0402423559 H -2.5082926874 2.4544348817 -0.0211457585 H 2.4685197828 2.4944649473 -0.0177906667 H -2.4685259185 -2.4944389058 0.0181748658 H 2.5082929372 -2.4544227231 0.0215252300 H -2.4903584947 -0.0199997926 -0.0012384862 H 2.4903526477 0.0200370472 0.0018389510 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 2: C -0.757782042676 6.141422008036 -0.048598376906 C 0.658942024898 6.152812582706 -0.047511891230 C -0.658936167911 -6.152850297224 0.046695300342 C 0.757787524979 -6.141470765812 0.047780704045 C -1.437999096028 4.944366458742 -0.040004677411 C 1.358324783927 4.966877213057 -0.037933689340 C -1.358325010341 -4.966891461581 0.037677497700 C 1.438005672203 -4.944396112948 0.039747926095 C -1.420793458822 2.461477284052 -0.020458728454 C 1.381043712652 2.484026045644 -0.018572636708 C -1.381049460292 -2.484003036524 0.018903936329 C 1.420793304085 -2.461461384749 0.020787269866 C -1.403072309114 -0.011270484254 -0.000573512801 C 1.403066731030 0.011307307616 0.001141653404 C -0.754186922867 3.695523497222 -0.029677106015 C 0.694694961093 3.707151814677 -0.028669763956 C -0.694695090573 -3.707147063276 0.028769034113 C 0.754187507373 -3.695526262715 0.029775389620 C -0.740688346876 1.229769742633 -0.010118387256 C 0.720831977702 1.241488895378 -0.009190000442 C -0.720836073191 -1.241457222395 0.009655949478 C 0.740684849941 -1.229740226873 0.010583627099 H -1.304860952229 7.079346313675 -0.056154799180 H 1.190864644399 7.099418656538 -0.054173221541 H -1.190854805736 -7.099474355046 0.052714005492 H 1.304867284539 -7.079418568362 0.054690249234 H -2.524927400659 4.934897803029 -0.040711022450 H 2.445269769471 4.974902641361 -0.037008469488 H -2.445270002178 -4.974913183542 0.036542076524 H 2.524934254450 -4.934936344305 0.040242356041 H -2.508292697256 2.454434891362 -0.021145758611 H 2.468519792519 2.494464957058 -0.017790666739 H -2.468525928175 -2.494438915610 0.018174865865 H 2.508292947063 -2.454422732779 0.021525230102 H -2.490358504533 -0.019999792716 -0.001238486159 H 2.490352657484 0.020037047255 0.001838951055 Removing binary optimization data file. Cleaning optimization helper files.