Memory set to 46.566 GiB by Python driver. Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on login *** at Fri Aug 25 00:27:02 2023 => Loading Basis Set <= Name: 6-31G** Role: ORBITAL Keyword: BASIS atoms 1-15, 21-23, 26-28, 31, 33, 36 entry C line 115 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 16-20, 24-25, 29-30, 32, 34 entry H line 44 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 35 entry N line 132 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 37-38 entry O line 149 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 2 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.398572712297 -2.020438701626 -0.696398059761 12.000000000000 C -0.440501712297 -1.009501701626 -0.496754059761 12.000000000000 C -0.849628712297 0.345798298374 -0.567917059761 12.000000000000 C -2.195859712297 0.631393298374 -0.846327059761 12.000000000000 C -3.070719712297 -0.482145701626 -1.041454059761 12.000000000000 C 0.914067287703 -1.333747701626 -0.216417059761 12.000000000000 C 0.086854287703 1.393913298374 -0.356483059761 12.000000000000 C 1.446811287703 1.075109298374 -0.078973059761 12.000000000000 C 1.860648287703 -0.288491701626 -0.010395059761 12.000000000000 C 2.379251287703 2.111735298374 0.129522940239 12.000000000000 C 1.925975287703 3.461119298374 0.057679940239 12.000000000000 C 0.617649287703 3.763232298374 -0.205014059761 12.000000000000 C -0.344190712297 2.734450298374 -0.420339059761 12.000000000000 C -1.719988712297 3.002571298374 -0.691631059761 12.000000000000 C -2.617629712297 1.989949298374 -0.896524059761 12.000000000000 H -3.662877712297 2.209259298374 -1.094707059761 1.007825032230 H -2.046660712297 4.037727298374 -0.730969059761 1.007825032230 H -4.121546712297 -0.285501701626 -1.256672059761 1.007825032230 H 2.646636287703 4.258023298374 0.218910940239 1.007825032230 H 0.294117287703 4.798991298374 -0.253025059761 1.007825032230 C -0.981430712297 -3.379463701626 -0.614693059761 12.000000000000 C 0.323376287703 -3.695349701626 -0.349697059761 12.000000000000 C 1.308334287703 -2.684589701626 -0.143126059761 12.000000000000 H -1.733370712297 -4.145324701626 -0.770769059761 1.007825032230 H 0.630581287703 -4.735764701626 -0.291021059761 1.007825032230 C 2.674245287703 -2.977433701626 0.136876940239 12.000000000000 C 3.586154287703 -1.976994701626 0.332919940239 12.000000000000 C 3.206383287703 -0.604644701626 0.266553940239 12.000000000000 H 2.982906287703 -4.017422701626 0.193652940239 1.007825032230 H 4.623792287703 -2.217797701626 0.546062940239 1.007825032230 C 3.734019287703 1.767141298374 0.405248940239 12.000000000000 H 4.452146287703 2.566417298374 0.564835940239 1.007825032230 C 4.131261287703 0.460393298374 0.470812940239 12.000000000000 H 5.167804287703 0.214214298374 0.683133940239 1.007825032230 N -2.711426712297 -1.738040701626 -0.967001059761 14.003074004430 C -3.323527712297 -0.132393701626 1.944322940239 12.000000000000 O -4.286680712297 0.481087298374 1.718174940239 15.994914619570 O -2.363760712297 -0.742747701626 2.183511940239 15.994914619570 Running in c1 symmetry. Rotational constants: A = 0.00953 B = 0.00738 C = 0.00476 [cm^-1] Rotational constants: A = 285.84036 B = 221.23713 C = 142.65909 [MHz] Nuclear repulsion = 2270.002792912271616 Charge = 0 Multiplicity = 1 Electrons = 178 Nalpha = 89 Nbeta = 89 ==> 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: 6-31G** Blend: 6-31G** Number of shells: 195 Number of basis functions: 460 Number of Cartesian functions: 460 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: M06-2X <= Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) Y. Zhao and D. G. Truhlar, Theor. Chem. Acc., 120, 215, 2008 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_HYB_MGGA_X_M06_2X => Exact (HF) Exchange <= 0.5400 HF => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_2X => LibXC Density Thresholds <== XC_MGGA_C_M06_2X: 1.00E-12 XC_HYB_MGGA_X_M06_2X: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 765692 Total Blocks = 5558 Max Points = 256 Max Functions = 337 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-15, 21-23, 26-28, 31, 33, 36 entry C line 121 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 16-20, 24-25, 29-30, 32, 34 entry H line 51 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 35 entry N line 171 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 37-38 entry O line 221 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.906 GiB; user supplied 23.972 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 2 Memory [MiB]: 24547 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 27.5841 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G** AUX) Blend: CC-PVDZ-JKFIT Number of shells: 747 Number of basis functions: 2462 Number of Cartesian functions: 2462 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 10.952 [GiB]. Minimum eigenvalue in the overlap matrix is 8.1729963304E-05. Reciprocal condition number of the overlap matrix is 9.9623685102E-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 460 460 ------------------------- Total 460 460 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1126.06035595925960 -1.12606e+03 0.00000e+00 @DF-RKS iter 1: -1125.54836594139829 5.11990e-01 2.25719e-03 DIIS @DF-RKS iter 2: -1125.74796747456662 -1.99602e-01 1.98746e-03 DIIS @DF-RKS iter 3: -1126.07485302214104 -3.26886e-01 4.61228e-04 DIIS @DF-RKS iter 4: -1126.09205827614119 -1.72053e-02 1.09336e-04 DIIS @DF-RKS iter 5: -1126.09292057574453 -8.62300e-04 6.03965e-05 DIIS @DF-RKS iter 6: -1126.09324636054498 -3.25785e-04 1.40144e-05 DIIS @DF-RKS iter 7: -1126.09326363148057 -1.72709e-05 5.54087e-06 DIIS @DF-RKS iter 8: -1126.09326712309667 -3.49162e-06 1.52616e-06 DIIS @DF-RKS iter 9: -1126.09326761019429 -4.87098e-07 6.94605e-07 DIIS @DF-RKS iter 10: -1126.09326769268023 -8.24859e-08 2.03344e-07 DIIS @DF-RKS iter 11: -1126.09326770264079 -9.96056e-09 9.95080e-08 DIIS @DF-RKS iter 12: -1126.09326770419034 -1.54955e-09 4.45108e-08 DIIS @DF-RKS iter 13: -1126.09326770450480 -3.14458e-10 1.24119e-08 DIIS @DF-RKS iter 14: -1126.09326770453026 -2.54659e-11 6.24572e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 177.9996263444 ; deviation = -3.737e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.716332 2A -19.716074 3A -14.760892 4A -10.739097 5A -10.592336 6A -10.587291 7A -10.572983 8A -10.572588 9A -10.569393 10A -10.568966 11A -10.568463 12A -10.568361 13A -10.568013 14A -10.567272 15A -10.566628 16A -10.566496 17A -10.565886 18A -10.564775 19A -10.564647 20A -10.564628 21A -10.563163 22A -10.562078 23A -10.561174 24A -10.561081 25A -10.560180 26A -10.559633 27A -10.553964 28A -1.278233 29A -1.227605 30A -1.058868 31A -1.011561 32A -0.981644 33A -0.958396 34A -0.931165 35A -0.917521 36A -0.891688 37A -0.868034 38A -0.853676 39A -0.844770 40A -0.818948 41A -0.813289 42A -0.736211 43A -0.729650 44A -0.725787 45A -0.722708 46A -0.714907 47A -0.653478 48A -0.643871 49A -0.639464 50A -0.623868 51A -0.618831 52A -0.617334 53A -0.598380 54A -0.592012 55A -0.590654 56A -0.589067 57A -0.553417 58A -0.548378 59A -0.538987 60A -0.530346 61A -0.529488 62A -0.520151 63A -0.511124 64A -0.494694 65A -0.491767 66A -0.489090 67A -0.482408 68A -0.474519 69A -0.470906 70A -0.463728 71A -0.460217 72A -0.439182 73A -0.431082 74A -0.429988 75A -0.428964 76A -0.426409 77A -0.421947 78A -0.411794 79A -0.398222 80A -0.389947 81A -0.383017 82A -0.375617 83A -0.339530 84A -0.325101 85A -0.320476 86A -0.311742 87A -0.307263 88A -0.256972 89A -0.251196 Virtual: 90A -0.039011 91A -0.034359 92A 0.012285 93A 0.014597 94A 0.031819 95A 0.051722 96A 0.098186 97A 0.099997 98A 0.103221 99A 0.132453 100A 0.134592 101A 0.135346 102A 0.146242 103A 0.149320 104A 0.156095 105A 0.168123 106A 0.177077 107A 0.191447 108A 0.196998 109A 0.207764 110A 0.219539 111A 0.228384 112A 0.230106 113A 0.232286 114A 0.243889 115A 0.247702 116A 0.272632 117A 0.289814 118A 0.296797 119A 0.298988 120A 0.312864 121A 0.320089 122A 0.322870 123A 0.326878 124A 0.330207 125A 0.330752 126A 0.348471 127A 0.367812 128A 0.372702 129A 0.380730 130A 0.395827 131A 0.399890 132A 0.410991 133A 0.450373 134A 0.462406 135A 0.477510 136A 0.484666 137A 0.495352 138A 0.505382 139A 0.518153 140A 0.529274 141A 0.535302 142A 0.543936 143A 0.552185 144A 0.559070 145A 0.564467 146A 0.568476 147A 0.572072 148A 0.578239 149A 0.583832 150A 0.591972 151A 0.593978 152A 0.599102 153A 0.602637 154A 0.607873 155A 0.612572 156A 0.618159 157A 0.620519 158A 0.624831 159A 0.626148 160A 0.632605 161A 0.635571 162A 0.637597 163A 0.642092 164A 0.644028 165A 0.647763 166A 0.653361 167A 0.657573 168A 0.660708 169A 0.663383 170A 0.665800 171A 0.675013 172A 0.677323 173A 0.687521 174A 0.688404 175A 0.696092 176A 0.709002 177A 0.715506 178A 0.735095 179A 0.739856 180A 0.755640 181A 0.760057 182A 0.765576 183A 0.779864 184A 0.790795 185A 0.810941 186A 0.811823 187A 0.838004 188A 0.850829 189A 0.852003 190A 0.859471 191A 0.861665 192A 0.866495 193A 0.875968 194A 0.880236 195A 0.883451 196A 0.890814 197A 0.892173 198A 0.895942 199A 0.897586 200A 0.898263 201A 0.903610 202A 0.914432 203A 0.924287 204A 0.926036 205A 0.949153 206A 0.962860 207A 0.974948 208A 0.985371 209A 0.988104 210A 0.991196 211A 1.002484 212A 1.006722 213A 1.011694 214A 1.025487 215A 1.031979 216A 1.033190 217A 1.052298 218A 1.060298 219A 1.062791 220A 1.070573 221A 1.073577 222A 1.078718 223A 1.087893 224A 1.113650 225A 1.122046 226A 1.135844 227A 1.149708 228A 1.166691 229A 1.181570 230A 1.192969 231A 1.194889 232A 1.201709 233A 1.218266 234A 1.234349 235A 1.242425 236A 1.253460 237A 1.255636 238A 1.271365 239A 1.283007 240A 1.295010 241A 1.296639 242A 1.308389 243A 1.310890 244A 1.313085 245A 1.320204 246A 1.340119 247A 1.351905 248A 1.353450 249A 1.374094 250A 1.400830 251A 1.403534 252A 1.404910 253A 1.412400 254A 1.426728 255A 1.431428 256A 1.438148 257A 1.450326 258A 1.455790 259A 1.462209 260A 1.463211 261A 1.464591 262A 1.470619 263A 1.475020 264A 1.490391 265A 1.491783 266A 1.494518 267A 1.505188 268A 1.516357 269A 1.527580 270A 1.532716 271A 1.553378 272A 1.555292 273A 1.565657 274A 1.575679 275A 1.638252 276A 1.658244 277A 1.672245 278A 1.677854 279A 1.721047 280A 1.733223 281A 1.743496 282A 1.753007 283A 1.762427 284A 1.773149 285A 1.788005 286A 1.792361 287A 1.802311 288A 1.807325 289A 1.809239 290A 1.818803 291A 1.833650 292A 1.836931 293A 1.850333 294A 1.862900 295A 1.865373 296A 1.873332 297A 1.881005 298A 1.901253 299A 1.910911 300A 1.923975 301A 1.928451 302A 1.931954 303A 1.941949 304A 1.942264 305A 1.944492 306A 1.945738 307A 1.948692 308A 1.952547 309A 1.967617 310A 1.974178 311A 1.976265 312A 1.981524 313A 1.989104 314A 2.015249 315A 2.021325 316A 2.024951 317A 2.050799 318A 2.062556 319A 2.066700 320A 2.071705 321A 2.075265 322A 2.084680 323A 2.099702 324A 2.104598 325A 2.133545 326A 2.138897 327A 2.147536 328A 2.207234 329A 2.208017 330A 2.213456 331A 2.216137 332A 2.220922 333A 2.229984 334A 2.250972 335A 2.253101 336A 2.254325 337A 2.260092 338A 2.266289 339A 2.272606 340A 2.285231 341A 2.291484 342A 2.297831 343A 2.307278 344A 2.317921 345A 2.326778 346A 2.334215 347A 2.344125 348A 2.352414 349A 2.359626 350A 2.369739 351A 2.377905 352A 2.400621 353A 2.417787 354A 2.419507 355A 2.424572 356A 2.431402 357A 2.432512 358A 2.440774 359A 2.451085 360A 2.467811 361A 2.473181 362A 2.485236 363A 2.499285 364A 2.530671 365A 2.547530 366A 2.550422 367A 2.566014 368A 2.570274 369A 2.572134 370A 2.577595 371A 2.588422 372A 2.588976 373A 2.608974 374A 2.615507 375A 2.617143 376A 2.620479 377A 2.630025 378A 2.648718 379A 2.657833 380A 2.681995 381A 2.695616 382A 2.700962 383A 2.712196 384A 2.715220 385A 2.718731 386A 2.729617 387A 2.747902 388A 2.750293 389A 2.762095 390A 2.779402 391A 2.783852 392A 2.796749 393A 2.801745 394A 2.808991 395A 2.811560 396A 2.825406 397A 2.851767 398A 2.867579 399A 2.871354 400A 2.962194 401A 2.978337 402A 2.993868 403A 3.002976 404A 3.006026 405A 3.021079 406A 3.033534 407A 3.043687 408A 3.051641 409A 3.125286 410A 3.151279 411A 3.157517 412A 3.161476 413A 3.164930 414A 3.181315 415A 3.195662 416A 3.202879 417A 3.225083 418A 3.260325 419A 3.263477 420A 3.276219 421A 3.289787 422A 3.299859 423A 3.311738 424A 3.316721 425A 3.330769 426A 3.348881 427A 3.468566 428A 3.587220 429A 3.661408 430A 3.691643 431A 3.713483 432A 3.740090 433A 3.843638 434A 3.857362 435A 4.108905 436A 4.124904 437A 4.135879 438A 4.145222 439A 4.158820 440A 4.168936 441A 4.184567 442A 4.191261 443A 4.196548 444A 4.208314 445A 4.232170 446A 4.298983 447A 4.343785 448A 4.378964 449A 4.410515 450A 4.423259 451A 4.447354 452A 4.483941 453A 4.519430 454A 4.557993 455A 4.591326 456A 4.622035 457A 4.675413 458A 4.820334 459A 4.850344 460A 5.084965 Final Occupation by Irrep: A DOCC [ 89 ] NA [ 89 ] NB [ 89 ] @DF-RKS Final Energy: -1126.09326770453026 => Energetics <= Nuclear Repulsion Energy = 2270.0027929122716159 One-Electron Energy = -6038.2966468541362701 Two-Electron Energy = 2718.4611802443660054 DFT Exchange-Correlation Energy = -76.2605940070318269 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1126.0932677045304899 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -7.7739332 8.6320709 0.8581377 Dipole Y : -1.8759770 2.5188540 0.6428770 Dipole Z : 2.1698669 -2.0320332 0.1378337 Magnitude : 1.0810594 ------------------------------------------------------------------------------------ *** tstop() called on login at Fri Aug 25 00:31:15 2023 Module time: user time = 424.53 seconds = 7.08 minutes system time = 31.26 seconds = 0.52 minutes total time = 253 seconds = 4.22 minutes Total time: user time = 424.53 seconds = 7.08 minutes system time = 31.26 seconds = 0.52 minutes total time = 253 seconds = 4.22 minutes *** tstart() called on login *** at Fri Aug 25 00:31:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.398572712297 -2.020438701626 -0.696398059761 12.000000000000 C -0.440501712297 -1.009501701626 -0.496754059761 12.000000000000 C -0.849628712297 0.345798298374 -0.567917059761 12.000000000000 C -2.195859712297 0.631393298374 -0.846327059761 12.000000000000 C -3.070719712297 -0.482145701626 -1.041454059761 12.000000000000 C 0.914067287703 -1.333747701626 -0.216417059761 12.000000000000 C 0.086854287703 1.393913298374 -0.356483059761 12.000000000000 C 1.446811287703 1.075109298374 -0.078973059761 12.000000000000 C 1.860648287703 -0.288491701626 -0.010395059761 12.000000000000 C 2.379251287703 2.111735298374 0.129522940239 12.000000000000 C 1.925975287703 3.461119298374 0.057679940239 12.000000000000 C 0.617649287703 3.763232298374 -0.205014059761 12.000000000000 C -0.344190712297 2.734450298374 -0.420339059761 12.000000000000 C -1.719988712297 3.002571298374 -0.691631059761 12.000000000000 C -2.617629712297 1.989949298374 -0.896524059761 12.000000000000 H -3.662877712297 2.209259298374 -1.094707059761 1.007825032230 H -2.046660712297 4.037727298374 -0.730969059761 1.007825032230 H -4.121546712297 -0.285501701626 -1.256672059761 1.007825032230 H 2.646636287703 4.258023298374 0.218910940239 1.007825032230 H 0.294117287703 4.798991298374 -0.253025059761 1.007825032230 C -0.981430712297 -3.379463701626 -0.614693059761 12.000000000000 C 0.323376287703 -3.695349701626 -0.349697059761 12.000000000000 C 1.308334287703 -2.684589701626 -0.143126059761 12.000000000000 H -1.733370712297 -4.145324701626 -0.770769059761 1.007825032230 H 0.630581287703 -4.735764701626 -0.291021059761 1.007825032230 C 2.674245287703 -2.977433701626 0.136876940239 12.000000000000 C 3.586154287703 -1.976994701626 0.332919940239 12.000000000000 C 3.206383287703 -0.604644701626 0.266553940239 12.000000000000 H 2.982906287703 -4.017422701626 0.193652940239 1.007825032230 H 4.623792287703 -2.217797701626 0.546062940239 1.007825032230 C 3.734019287703 1.767141298374 0.405248940239 12.000000000000 H 4.452146287703 2.566417298374 0.564835940239 1.007825032230 C 4.131261287703 0.460393298374 0.470812940239 12.000000000000 H 5.167804287703 0.214214298374 0.683133940239 1.007825032230 N -2.711426712297 -1.738040701626 -0.967001059761 14.003074004430 C -3.323527712297 -0.132393701626 1.944322940239 12.000000000000 O -4.286680712297 0.481087298374 1.718174940239 15.994914619570 O -2.363760712297 -0.742747701626 2.183511940239 15.994914619570 Nuclear repulsion = 2270.002792912271616 ==> Basis Set <== Basis Set: 6-31G** Blend: 6-31G** Number of shells: 195 Number of basis functions: 460 Number of Cartesian functions: 460 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 2 Integrals threads: 2 Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G** AUX) Blend: CC-PVDZ-JKFIT Number of shells: 747 Number of basis functions: 2462 Number of Cartesian functions: 2462 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: M06-2X <= Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) Y. Zhao and D. G. Truhlar, Theor. Chem. Acc., 120, 215, 2008 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_HYB_MGGA_X_M06_2X => Exact (HF) Exchange <= 0.5400 HF => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_2X => LibXC Density Thresholds <== XC_MGGA_C_M06_2X: 1.00E-12 XC_HYB_MGGA_X_M06_2X: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 765692 Total Blocks = 5558 Max Points = 256 Max Functions = 337 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000032141260 0.000019982528 -0.000075878445 2 0.000030591596 -0.000038935987 -0.000053691404 3 -0.000079573491 0.000010692514 0.000000002612 4 0.000048203471 -0.000016899374 0.000016569731 5 0.000005934758 -0.000168207945 -0.000020500970 6 -0.000002646318 -0.000012541094 0.000012412526 7 0.000012268197 0.000045278719 -0.000009350124 8 -0.000011324123 0.000044714965 0.000011947107 9 0.000037037698 -0.000025175663 -0.000008394722 10 0.000002112566 -0.000019392875 -0.000017605626 11 -0.000084704980 0.000109694053 0.000007214282 12 0.000027467984 -0.000005802089 -0.000021075668 13 -0.000025584636 -0.000002243579 0.000002596791 14 -0.000065013098 -0.000031760207 -0.000046689050 15 0.000021509212 0.000039503178 0.000059144530 16 -0.000051732296 -0.000019571285 0.000055297474 17 -0.000056489256 -0.000001440891 -0.000058525205 18 -0.000073361500 -0.000060192929 0.000019618595 19 -0.000054328199 0.000055653042 0.000018321218 20 -0.000054029554 -0.000003541151 -0.000061498606 21 0.000069122831 -0.000079327945 -0.000017145896 22 -0.000025039254 0.000008631361 0.000032847062 23 0.000027936011 -0.000017791646 -0.000007766361 24 -0.000000958951 -0.000052442255 -0.000021438233 25 0.000032811970 -0.000004427233 0.000077382083 26 0.000049876147 0.000035949628 0.000061427613 27 -0.000038012534 -0.000074152998 -0.000045864102 28 -0.000018925874 0.000004483651 0.000007594686 29 0.000028888837 -0.000006160166 0.000081446488 30 0.000053697067 -0.000000341358 -0.000044440764 31 -0.000012478327 -0.000009058948 0.000042483812 32 -0.000057851250 0.000058763822 0.000008116222 33 0.000012796949 0.000075869810 -0.000045484316 34 0.000047335894 -0.000013380854 -0.000045451896 35 -0.000016979576 -0.000026033901 0.000054478979 36 -0.000015612662 0.000005236714 0.000052006137 37 -0.000008300834 0.000009824467 0.000137406677 38 -0.000045652700 0.000008944222 0.000039998153 *** tstop() called on login at Fri Aug 25 00:32:00 2023 Module time: user time = 78.20 seconds = 1.30 minutes system time = 4.81 seconds = 0.08 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 502.73 seconds = 8.38 minutes system time = 36.07 seconds = 0.60 minutes total time = 298 seconds = 4.97 minutes ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -2.64291939 -3.81807580 -1.31600161 6.000000 12.000000 -0.83242759 -1.90768174 -0.93872912 6.000000 12.000000 -1.60556557 0.65346408 -1.07320770 6.000000 12.000000 -4.14957347 1.19316041 -1.59932636 6.000000 12.000000 -5.80281926 -0.91112333 -1.96806295 6.000000 12.000000 1.72733683 -2.52041788 -0.40896897 6.000000 12.000000 0.16413082 2.63411438 -0.67365535 6.000000 12.000000 2.73407709 2.03166213 -0.14923745 6.000000 12.000000 3.51611568 -0.54517031 -0.01964382 6.000000 12.000000 4.49613332 3.99060136 0.24476288 6.000000 12.000000 3.63956582 6.54056756 0.10899929 6.000000 12.000000 1.16718800 7.11147839 -0.38742042 6.000000 12.000000 -0.65042618 5.16736217 -0.79432570 6.000000 12.000000 -3.25030761 5.67403743 -1.30699328 6.000000 12.000000 -4.94660325 3.76045918 -1.69418494 1.000000 1.007825 -6.92183571 4.17489501 -2.06869653 1.000000 1.007825 -3.86762822 7.63019876 -1.38133133 1.000000 1.007825 -7.78859450 -0.53952002 -2.37476602 1.000000 1.007825 5.00141774 8.04649787 0.41368172 1.000000 1.007825 0.55580112 9.06877923 -0.47814807 6.000000 12.000000 -1.85463526 -6.38626085 -1.16160153 6.000000 12.000000 0.61109262 -6.98319887 -0.66083167 6.000000 12.000000 2.47239348 -5.07313930 -0.27046905 1.000000 1.007825 -3.27559592 -7.83352839 -1.45654243 1.000000 1.007825 1.19162593 -8.94929828 -0.54995010 6.000000 12.000000 5.05359119 -5.62653425 0.25865993 6.000000 12.000000 6.77684945 -3.73597854 0.62912751 6.000000 12.000000 6.05918627 -1.14261289 0.50371394 1.000000 1.007825 5.63687594 -7.59182864 0.36595102 1.000000 1.007825 8.73770108 -4.19103026 1.03190940 6.000000 12.000000 7.05627380 3.33941308 0.76580951 1.000000 1.007825 8.41333715 4.84982582 1.06738523 6.000000 12.000000 7.80695239 0.87001724 0.88970751 1.000000 1.007825 9.76573477 0.40480636 1.29093605 7.000000 14.003074 -5.12385390 -3.28442092 -1.82736717 6.000000 12.000000 -6.28055715 -0.25018784 3.67423786 8.000000 15.994915 -8.10065253 0.90912324 3.24688007 8.000000 15.994915 -4.46686037 -1.40358974 4.12623956 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.658913 1.407036 R(1,21) = 2.690875 1.423949 R(1,35) = 2.588690 1.369876 R(2,3) = 2.678674 1.417493 R(2,6) = 2.684862 1.420768 R(3,4) = 2.653309 1.404071 R(3,7) = 2.685972 1.421355 R(4,5) = 2.701333 1.429484 R(4,15) = 2.689847 1.423406 R(5,18) = 2.060776 1.090516 R(5,35) = 2.472515 1.308399 R(5,36) = 5.700932 3.016803 R(6,9) = 2.693122 1.425139 R(6,23) = 2.662833 1.409110 R(7,8) = 2.691205 1.424125 R(7,13) = 2.663721 1.409580 R(8,9) = 2.696005 1.426665 R(8,10) = 2.664117 1.409790 R(9,28) = 2.664216 1.409843 R(10,11) = 2.693412 1.425292 R(10,31) = 2.692555 1.424839 R(11,12) = 2.585541 1.368210 R(11,19) = 2.053119 1.086464 R(12,13) = 2.692375 1.424743 R(12,20) = 2.052572 1.086174 R(13,14) = 2.697949 1.427693 R(14,15) = 2.586333 1.368628 R(14,17) = 2.052603 1.086191 R(15,16) = 2.052696 1.086240 R(21,22) = 2.585908 1.368404 R(21,24) = 2.049562 1.084581 R(22,23) = 2.695394 1.426341 R(22,25) = 2.053013 1.086407 R(23,26) = 2.692360 1.424736 R(26,27) = 2.584776 1.367804 R(26,29) = 2.052831 1.086311 R(27,28) = 2.693755 1.425474 R(27,30) = 2.052863 1.086328 R(28,33) = 2.693391 1.425281 R(31,32) = 2.052782 1.086286 R(31,33) = 2.583948 1.367366 R(33,34) = 2.052860 1.086327 R(36,37) = 2.199860 1.164116 R(36,38) = 2.196392 1.162281 B(1,2,3) = 2.075227 118.901750 B(1,2,6) = 2.109720 120.878043 B(1,21,22) = 2.106867 120.714578 B(1,21,24) = 2.051701 117.553836 B(1,35,5) = 2.062685 118.183143 B(2,1,21) = 2.069303 118.562310 B(2,1,35) = 2.132329 122.173462 B(2,3,4) = 2.072788 118.762011 B(2,3,7) = 2.102981 120.491914 B(2,6,9) = 2.087934 119.629798 B(2,6,23) = 2.089559 119.722919 B(3,2,6) = 2.098199 120.217926 B(3,4,5) = 2.043638 117.091834 B(3,4,15) = 2.077428 119.027856 B(3,7,8) = 2.086436 119.543956 B(3,7,13) = 2.086409 119.542454 B(4,3,7) = 2.107411 120.745743 B(4,5,18) = 2.067135 118.438113 B(4,5,35) = 2.179607 124.882261 B(4,5,36) = 1.395782 79.972426 B(4,15,14) = 2.101977 120.434424 B(4,15,16) = 2.076316 118.964168 B(5,4,15) = 2.161964 123.871401 B(5,36,37) = 1.508919 86.454696 B(5,36,38) = 1.644459 94.220569 B(6,9,8) = 2.096018 120.092970 B(6,9,28) = 2.092002 119.862891 B(6,23,22) = 2.069842 118.593223 B(6,23,26) = 2.066341 118.392647 B(7,8,9) = 2.094781 120.022114 B(7,8,10) = 2.089570 119.723552 B(7,13,12) = 2.063971 118.256833 B(7,13,14) = 2.073608 118.808971 B(8,7,13) = 2.110335 120.913303 B(8,9,28) = 2.095158 120.043687 B(8,10,11) = 2.069569 118.577568 B(8,10,31) = 2.071068 118.663457 B(9,6,23) = 2.105692 120.647237 B(9,8,10) = 2.098832 120.254235 B(9,28,27) = 2.070697 118.642216 B(9,28,33) = 2.071435 118.684502 B(10,11,12) = 2.120965 121.522345 B(10,11,19) = 2.066889 118.423989 B(10,31,32) = 2.070374 118.623670 B(10,31,33) = 2.113711 121.106737 B(11,10,31) = 2.142547 122.758892 B(11,12,13) = 2.111949 121.005773 B(11,12,20) = 2.098874 120.256614 B(12,11,19) = 2.095330 120.053591 B(12,13,14) = 2.145599 122.933761 B(13,12,20) = 2.072362 118.737613 B(13,14,15) = 2.119435 121.434703 B(13,14,17) = 2.066529 118.403401 B(14,15,16) = 2.104879 120.600665 B(15,14,17) = 2.097218 120.161762 B(18,5,35) = 2.036361 116.674876 B(18,5,36) = 1.664603 95.374714 B(21,1,35) = 2.081552 119.264167 B(21,22,23) = 2.121066 121.528149 B(21,22,25) = 2.095734 120.076698 B(22,21,24) = 2.124616 121.731554 B(22,23,26) = 2.147000 123.014021 B(23,22,25) = 2.066384 118.395107 B(23,26,27) = 2.114137 121.131152 B(23,26,29) = 2.070830 118.649803 B(26,27,28) = 2.117494 121.323490 B(26,27,30) = 2.097635 120.185654 B(27,26,29) = 2.098218 120.219023 B(27,28,33) = 2.141051 122.673208 B(28,27,30) = 2.068054 118.490766 B(28,33,31) = 2.116161 121.247120 B(28,33,34) = 2.068994 118.544613 B(31,33,34) = 2.098029 120.208209 B(32,31,33) = 2.099100 120.269567 B(35,5,36) = 1.648851 94.472213 L(37,36,38) = 3.129807 179.324719 l(37,36,38) = 3.141593 180.000000 D(1,2,3,4) = -0.009029 -0.517349 D(1,2,3,7) = 3.128931 179.274512 D(1,2,6,9) = -3.134699 -179.605019 D(1,2,6,23) = 0.005539 0.317376 D(1,21,22,23) = 0.002854 0.163549 D(1,21,22,25) = -3.140132 -179.916332 D(1,35,5,4) = -0.012729 -0.729333 D(1,35,5,18) = -3.140219 -179.921299 D(1,35,5,36) = -1.424475 -81.616429 D(2,1,21,22) = -0.001658 -0.094968 D(2,1,21,24) = 3.141048 179.968820 D(2,1,35,5) = 0.002120 0.121440 D(2,3,4,5) = -0.000329 -0.018851 D(2,3,4,15) = 3.123052 178.937697 D(2,3,7,8) = 0.006317 0.361959 D(2,3,7,13) = -3.131909 -179.445177 D(2,6,9,8) = 0.005555 0.318302 D(2,6,9,28) = -3.140306 -179.926271 D(2,6,23,22) = -0.004308 -0.246858 D(2,6,23,26) = 3.139322 179.869919 D(3,2,1,21) = -3.134562 -179.597148 D(3,2,1,35) = 0.008608 0.493220 D(3,2,6,9) = -0.002799 -0.160388 D(3,2,6,23) = 3.137439 179.762007 D(3,4,5,18) = 3.139156 179.860366 D(3,4,5,35) = 0.011894 0.681483 D(3,4,5,36) = 1.555944 89.149005 D(3,4,15,14) = 0.013129 0.752264 D(3,4,15,16) = -3.123021 -178.935904 D(3,7,8,9) = -0.003528 -0.202135 D(3,7,8,10) = 3.140063 179.912336 D(3,7,13,12) = -3.140845 -179.957156 D(3,7,13,14) = 0.004808 0.275489 D(4,3,2,6) = -3.141119 -179.972884 D(4,3,7,8) = -3.138981 -179.850341 D(4,3,7,13) = 0.005978 0.342523 D(4,5,36,37) = 1.684582 96.519457 D(4,5,36,38) = -1.456929 -83.475878 D(4,15,14,13) = -0.002394 -0.137149 D(4,15,14,17) = 3.141561 179.998203 D(5,4,3,7) = -3.138279 -179.810166 D(5,4,15,14) = 3.135195 179.633415 D(5,4,15,16) = -0.000956 -0.054753 D(5,35,1,21) = -3.137885 -179.787578 D(6,2,1,21) = -0.002536 -0.145328 D(6,2,1,35) = 3.140633 179.945040 D(6,2,3,7) = -0.003159 -0.181023 D(6,9,8,7) = -0.002391 -0.137005 D(6,9,8,10) = 3.137193 179.747911 D(6,9,28,27) = 0.000340 0.019500 D(6,9,28,33) = -3.139578 -179.884547 D(6,23,22,21) = 0.000171 0.009772 D(6,23,22,25) = -3.140051 -179.911648 D(6,23,26,27) = 0.001669 0.095603 D(6,23,26,29) = -3.140867 -179.958449 D(7,3,4,15) = -0.014898 -0.853618 D(7,8,9,28) = -3.139707 -179.891987 D(7,8,10,11) = 0.002036 0.116650 D(7,8,10,31) = -3.141332 -179.985057 D(7,13,12,11) = -0.000526 -0.030136 D(7,13,12,20) = 3.140957 179.963567 D(7,13,14,15) = -0.006639 -0.380360 D(7,13,14,17) = 3.132632 179.486598 D(8,7,13,12) = 0.004161 0.238413 D(8,7,13,14) = -3.133371 -179.528942 D(8,9,6,23) = -3.134670 -179.603361 D(8,9,28,27) = 3.137667 179.775049 D(8,9,28,33) = -0.002251 -0.128998 D(8,10,11,12) = 0.001579 0.090442 D(8,10,11,19) = 3.141431 179.990752 D(8,10,31,32) = 3.140564 179.941085 D(8,10,31,33) = -0.002039 -0.116853 D(9,6,23,22) = 3.135916 179.674733 D(9,6,23,26) = -0.003639 -0.208490 D(9,8,7,13) = 3.134651 179.602293 D(9,8,10,11) = -3.137554 -179.768610 D(9,8,10,31) = 0.002263 0.129683 D(9,28,27,26) = -0.002335 -0.133776 D(9,28,27,30) = 3.141154 179.974874 D(9,28,33,31) = 0.002524 0.144611 D(9,28,33,34) = -3.140600 -179.943099 D(10,8,7,13) = -0.004943 -0.283236 D(10,8,9,28) = -0.000123 -0.007071 D(10,11,12,13) = -0.002356 -0.134995 D(10,11,12,20) = 3.139348 179.871397 D(10,31,33,28) = -0.000367 -0.021056 D(10,31,33,34) = -3.140404 -179.931900 D(11,10,31,32) = -0.002882 -0.165123 D(11,10,31,33) = 3.137700 179.776939 D(11,12,13,14) = 3.136828 179.726982 D(12,11,10,31) = -3.138162 -179.803437 D(12,13,14,15) = 3.139215 179.863798 D(12,13,14,17) = -0.004699 -0.269244 D(13,12,11,19) = 3.141004 179.966295 D(13,14,15,16) = 3.133667 179.545879 D(14,13,12,20) = -0.004875 -0.279315 D(15,4,5,18) = 0.016742 0.959238 D(15,4,5,35) = -3.110520 -178.219646 D(15,4,5,36) = -1.566470 -89.752124 D(16,15,14,17) = -0.005564 -0.318769 D(18,5,36,37) = -0.374481 -21.456189 D(18,5,36,38) = 2.767193 158.548476 D(19,11,10,31) = 0.001691 0.096872 D(19,11,12,20) = -0.000477 -0.027312 D(21,22,23,26) = 3.139625 179.887261 D(22,21,1,35) = 3.138405 179.817350 D(22,23,26,27) = -3.137790 -179.782118 D(22,23,26,29) = 0.002859 0.163830 D(23,6,9,28) = 0.002654 0.152066 D(23,22,21,24) = -3.139899 -179.902943 D(23,26,27,28) = 0.001330 0.076203 D(23,26,27,30) = 3.140995 179.965731 D(24,21,1,35) = -0.002075 -0.118862 D(24,21,22,25) = 0.000300 0.017176 D(25,22,23,26) = -0.000596 -0.034159 D(26,27,28,33) = 3.137512 179.766223 D(27,28,33,31) = -3.137323 -179.755348 D(27,28,33,34) = 0.002739 0.156942 D(28,27,26,29) = -3.139305 -179.868903 D(28,33,31,32) = 3.140197 179.920059 D(29,26,27,30) = 0.000360 0.020625 D(30,27,28,33) = -0.002184 -0.125126 D(32,31,33,34) = 0.000161 0.009214 D(35,5,36,37) = -2.422873 -138.820413 D(35,5,36,38) = 0.718801 41.184252 Next Geometry in Ang Fragment 1 (Ang) C 31.0608232987 13.0369864084-141.6092077433 C 18.9552411570 12.2441905672 -69.5850825143 C 10.1709625236 13.7287243378 -19.0438942509 C 14.1646983075 16.4524074560 -42.6422554120 C 27.0109859279 17.5692301019-117.0843320679 C 15.2114685768 9.4575522542 -47.5181456447 C -2.5566686791 12.2728261833 54.1011102291 C -6.2601739927 9.6611421195 76.5582399886 C 2.6616288982 8.3216866606 25.7637641649 C -18.8253177304 8.2966853092 149.0687603730 C -27.5904695912 9.4708531979 198.1495891248 C -24.1082046461 11.7841800998 176.3407062312 C -11.4478460789 13.2437789611 103.3871009683 C -7.5429137974 15.4016387238 78.2035332516 C 4.7775021679 16.8905058446 7.7270200437 H 7.4118156996 18.1848690614 -10.6880127146 H -14.6713757960 15.7447876143 116.4386124702 H 30.2713182263 19.5734816403-136.6974825075 H -37.2716134041 8.4078920461 253.9967087744 H -31.0041680670 12.5463047860 214.6792637067 C 39.5971017538 11.1300992631-192.0932547949 C 36.1539088553 8.6715968556-171.0038046955 C 23.8896901056 7.7677911401 -98.2554257129 H 48.8721437288 11.7519804727-247.3665451299 H 42.7812853002 7.2956997883-209.9838313884 C 19.9277633511 5.1139206234 -74.4545759245 C 7.9528263108 4.1238317761 -4.1562246357 C -1.0610801659 5.6301759146 47.9573049128 H 26.6046399115 3.8359551010-113.3778776531 H 5.0706492835 2.0697372289 13.0908964438 C -22.2899812171 5.7009884874 170.2110590265 H -31.9473521714 4.6959679932 226.0960695436 C -13.7353457873 4.4293990938 121.5520227096 H -16.5556366282 2.3989896145 138.5243114241 N 34.9015535263 15.6558711784-164.4445153266 C -56.4269935403-119.8080050056-105.0089091879 O -55.8479766648-116.0673039390-103.3197411655 O -57.1802480195-123.8516876218-106.6570401877 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C 32.721543025485 19.017669900637 -130.319382877683 C 20.615960883773 18.224874059434 -58.295257648729 C 11.831682250342 19.709407830008 -7.754069385349 C 15.825418034237 22.433090948248 -31.352430546383 C 28.671705654685 23.549913594107 -105.794507202337 C 16.872188303569 15.438235746473 -36.228320779173 C -0.895948952306 18.253509675543 65.390935094633 C -4.599454265938 15.641825611716 87.848064854144 C 4.322348624951 14.302370152881 37.053589030443 C -17.164598003675 14.277368801467 160.358585238618 C -25.929749864444 15.451536690118 209.439413990325 C -22.447484919315 17.764863592011 187.630531096736 C -9.787126352171 19.224462453307 114.676925833842 C -5.882194070601 21.382322215987 89.493358117211 C 6.438221894653 22.871189336797 19.016844909298 H 9.072535426365 24.165552553668 0.601812150983 H -13.010656069227 21.725471106544 127.728437335800 H 31.932037953088 25.554165132492 -125.407657641952 H -35.610893677314 14.388575538369 265.286533639987 H -29.343448340186 18.526988278223 225.969088572307 C 41.257821480544 17.110782755352 -180.803429929302 C 37.814628582114 14.652280347793 -159.713979829963 C 25.550409832337 13.748474632321 -86.965600847329 H 50.532863455533 17.732663964905 -236.076720264349 H 44.442005026938 13.276383280536 -198.694006522828 C 21.588483077895 11.094604115652 -63.164751058973 C 9.613546037528 10.104515268326 7.133600229857 C 0.599639560820 11.610859406838 59.247129778345 H 28.265359638290 9.816638593283 -102.088052787487 H 6.731369010311 8.050420721118 24.380721309337 C -20.629261490365 11.681671979600 181.500883892053 H -30.286632444675 10.676651485464 237.385894409182 C -12.074626060502 10.410082585991 132.841847575219 H -14.894916901477 8.379673106778 149.814136289641 N 36.562273253099 21.636554670639 -153.154690461012 C -54.766273813562 -113.827321513371 -93.719084322355 O -54.187256937999 -110.086620446763 -92.029916299917 O -55.519528292776 -117.871004129543 -95.367215322082 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: gaussian *** tstart() called on login *** at Fri Aug 25 00:32:04 2023 => Loading Basis Set <= Name: 6-31G** Role: ORBITAL Keyword: BASIS atoms 1-15, 21-23, 26-28, 31, 33, 36 entry C line 115 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 16-20, 24-25, 29-30, 32, 34 entry H line 44 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 35 entry N line 132 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs atoms 37-38 entry O line 149 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/6-31gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 2 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 32.721543025485 19.017669900637 -130.319382877683 12.000000000000 C 20.615960883773 18.224874059434 -58.295257648729 12.000000000000 C 11.831682250342 19.709407830008 -7.754069385349 12.000000000000 C 15.825418034237 22.433090948248 -31.352430546383 12.000000000000 C 28.671705654685 23.549913594107 -105.794507202337 12.000000000000 C 16.872188303569 15.438235746473 -36.228320779173 12.000000000000 C -0.895948952306 18.253509675543 65.390935094633 12.000000000000 C -4.599454265938 15.641825611716 87.848064854144 12.000000000000 C 4.322348624951 14.302370152881 37.053589030443 12.000000000000 C -17.164598003675 14.277368801467 160.358585238618 12.000000000000 C -25.929749864444 15.451536690118 209.439413990325 12.000000000000 C -22.447484919315 17.764863592011 187.630531096736 12.000000000000 C -9.787126352171 19.224462453307 114.676925833842 12.000000000000 C -5.882194070601 21.382322215987 89.493358117211 12.000000000000 C 6.438221894653 22.871189336797 19.016844909298 12.000000000000 H 9.072535426365 24.165552553668 0.601812150983 1.007825032230 H -13.010656069227 21.725471106544 127.728437335800 1.007825032230 H 31.932037953088 25.554165132492 -125.407657641952 1.007825032230 H -35.610893677314 14.388575538369 265.286533639987 1.007825032230 H -29.343448340186 18.526988278223 225.969088572307 1.007825032230 C 41.257821480544 17.110782755352 -180.803429929302 12.000000000000 C 37.814628582114 14.652280347793 -159.713979829963 12.000000000000 C 25.550409832337 13.748474632321 -86.965600847329 12.000000000000 H 50.532863455533 17.732663964905 -236.076720264349 1.007825032230 H 44.442005026938 13.276383280536 -198.694006522828 1.007825032230 C 21.588483077895 11.094604115652 -63.164751058973 12.000000000000 C 9.613546037528 10.104515268326 7.133600229857 12.000000000000 C 0.599639560820 11.610859406838 59.247129778345 12.000000000000 H 28.265359638290 9.816638593283 -102.088052787487 1.007825032230 H 6.731369010311 8.050420721118 24.380721309337 1.007825032230 C -20.629261490365 11.681671979600 181.500883892053 12.000000000000 H -30.286632444675 10.676651485464 237.385894409182 1.007825032230 C -12.074626060502 10.410082585991 132.841847575219 12.000000000000 H -14.894916901477 8.379673106778 149.814136289641 1.007825032230 N 36.562273253099 21.636554670639 -153.154690461012 14.003074004430 C -54.766273813562 -113.827321513371 -93.719084322355 12.000000000000 O -54.187256937999 -110.086620446763 -92.029916299917 15.994914619570 O -55.519528292776 -117.871004129543 -95.367215322082 15.994914619570 Running in c1 symmetry. Rotational constants: A = 0.00002 B = 0.00000 C = 0.00000 [cm^-1] Rotational constants: A = 0.60564 B = 0.10686 C = 0.09089 [MHz] Nuclear repulsion = 115.058104952205298 Charge = 0 Multiplicity = 1 Electrons = 178 Nalpha = 89 Nbeta = 89 ==> 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: 6-31G** Blend: 6-31G** Number of shells: 195 Number of basis functions: 460 Number of Cartesian functions: 460 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: M06-2X <= Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) Y. Zhao and D. G. Truhlar, Theor. Chem. Acc., 120, 215, 2008 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_HYB_MGGA_X_M06_2X => Exact (HF) Exchange <= 0.5400 HF => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_2X => LibXC Density Thresholds <== XC_MGGA_C_M06_2X: 1.00E-12 XC_HYB_MGGA_X_M06_2X: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 814406 Total Blocks = 7700 Max Points = 256 Max Functions = 35 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-15, 21-23, 26-28, 31, 33, 36 entry C line 121 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 16-20, 24-25, 29-30, 32, 34 entry H line 51 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 35 entry N line 171 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 37-38 entry O line 221 file /nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.233 GiB; user supplied 34.158 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 2 Memory [MiB]: 34978 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 96.4603 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G** AUX) Blend: CC-PVDZ-JKFIT Number of shells: 747 Number of basis functions: 2462 Number of Cartesian functions: 2462 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.766 [GiB]. Minimum eigenvalue in the overlap matrix is 4.7553621195E-02. Reciprocal condition number of the overlap matrix is 1.3898806921E-02. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 460 460 ------------------------- Total 460 460 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1100.93070074765546 -1.10093e+03 0.00000e+00 @DF-RKS iter 1: -1090.51042243616553 1.04203e+01 6.03241e-03 DIIS @DF-RKS iter 2: -957.17266054694119 1.33338e+02 1.67697e-02 DIIS @DF-RKS iter 3: -997.27700149952295 -4.01043e+01 1.33442e-02 DIIS @DF-RKS iter 4: -1007.28048705645278 -1.00035e+01 1.32963e-02 DIIS @DF-RKS iter 5: -1023.57077213687035 -1.62903e+01 1.27869e-02 DIIS @DF-RKS iter 6: -1034.55105386820492 -1.09803e+01 1.24378e-02 DIIS @DF-RKS iter 7: -1027.16739088115446 7.38366e+00 1.26391e-02 DIIS @DF-RKS iter 8: -1031.98601638377590 -4.81863e+00 1.28595e-02 DIIS @DF-RKS iter 9: -1016.17659515267587 1.58094e+01 1.35958e-02 DIIS @DF-RKS iter 10: -1025.37773979722874 -9.20114e+00 1.35321e-02 DIIS @DF-RKS iter 11: -1040.39807386421717 -1.50203e+01 1.36496e-02 DIIS @DF-RKS iter 12: -1016.86863177341570 2.35294e+01 1.40906e-02 DIIS @DF-RKS iter 13: -1017.01525636668703 -1.46625e-01 1.40521e-02 DIIS @DF-RKS iter 14: -1017.03191126691422 -1.66549e-02 1.40481e-02 DIIS @DF-RKS iter 15: -1017.03342535956062 -1.51409e-03 1.40477e-02 DIIS @DF-RKS iter 16: -1017.03356381431695 -1.38455e-04 1.40477e-02 DIIS @DF-RKS iter 17: -1017.03357646405766 -1.26497e-05 1.40477e-02 DIIS @DF-RKS iter 18: -1017.03357761992049 -1.15586e-06 1.40477e-02 DIIS @DF-RKS iter 19: -1017.03357772553591 -1.05615e-07 1.40477e-02 DIIS @DF-RKS iter 20: -1017.03357773518644 -9.65053e-09 1.40477e-02 DIIS @DF-RKS iter 21: -1017.03357773606865 -8.82210e-10 1.40477e-02 DIIS @DF-RKS iter 22: -1017.03357773614869 -8.00355e-11 1.40477e-02 DIIS @DF-RKS iter 23: -1017.03357773615596 -7.27596e-12 1.40477e-02 DIIS @DF-RKS iter 24: -1017.03357773615642 -4.54747e-13 1.40477e-02 DIIS @DF-RKS iter 25: -1017.03357773615687 -4.54747e-13 1.40477e-02 DIIS @DF-RKS iter 26: -1017.03357773615710 -2.27374e-13 1.40477e-02 DIIS @DF-RKS iter 27: -1017.03357773615733 -2.27374e-13 1.40477e-02 DIIS @DF-RKS iter 28: -1017.03357773615676 5.68434e-13 1.40477e-02 DIIS @DF-RKS iter 29: -1017.03357773615676 0.00000e+00 1.40477e-02 DIIS @DF-RKS iter 30: -1017.03357773615630 4.54747e-13 1.40477e-02 DIIS @DF-RKS iter 31: -1017.03357773615733 -1.02318e-12 1.40477e-02 DIIS @DF-RKS iter 32: -1017.03357773615676 5.68434e-13 1.40477e-02 DIIS @DF-RKS iter 33: -1017.03357773615676 0.00000e+00 1.40477e-02 DIIS @DF-RKS iter 34: -1017.03357773615653 2.27374e-13 1.40477e-02 DIIS @DF-RKS iter 35: -1017.03357773615585 6.82121e-13 1.40477e-02 DIIS @DF-RKS iter 36: -1017.03357773615676 -9.09495e-13 1.40477e-02 DIIS @DF-RKS iter 37: -1017.03357773615733 -5.68434e-13 1.40477e-02 DIIS @DF-RKS iter 38: -1017.03357773615608 1.25056e-12 1.40477e-02 DIIS 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@DF-RKS iter 98: -1017.03357773615619 6.82121e-13 1.40477e-02 DIIS @DF-RKS iter 99: -1017.03357773615676 -5.68434e-13 1.40477e-02 DIIS @DF-RKS iter 100: -1017.03357773615744 -6.82121e-13 1.40477e-02 DIIS PsiException: Could not converge SCF iterations in 100 iterations. Failed to converge. Traceback (most recent call last): File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/bin/psi4", line 372, in exec(content) File "", line 64, in File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/driver.py", line 1245, in optimize G, wfn = gradient(lowername, return_wfn=True, molecule=molecule, **kwargs) File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/driver.py", line 639, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 93, in select_scf_gradient return func(name, **kwargs) File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 2674, in run_scf_gradient ref_wfn = run_scf(name, **kwargs) File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 2574, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py", line 1873, in scf_helper e_scf = scf_wfn.compute_energy() File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 92, in scf_compute_energy raise e File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 85, in scf_compute_energy self.iterations() File "/nlsasfs/home/quantchem/vraghav/Setup/Conda/Conda/envs/psi4/lib/python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 526, in scf_iterate raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 100 iterations. Printing out the relevant lines from the Psithon --> Python processed input file: 8 -4.312343000 0.473599000 1.724216000 8 -2.389423000 -0.750236000 2.189553000 """) core.set_global_option("SCF_INITIAL_ACCELERATOR", "none") core.set_local_option("SCF", "GUESS_PERSIST", "true") --> psi4.optimize('m062x/6-31G**', molecule=SixM_SN_3, maxiter=500) scf_e, scf_wfn = psi4.frequency('m062x/6-31G**', molecule=SixM_SN_3, return_wfn=True) fchk_writer = psi4.core.FCHKWriter(scf_wfn) fchk_writer.write('SixM_SN_3.fchk') !-------------------------------------------------------! ! ! ! Could not converge SCF iterations in 100 iterations. ! ! ! !-------------------------------------------------------! Psi4 stopped on: Friday, 25 August 2023 12:36AM Psi4 wall time for execution: 0:09:14.11 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.