Scratch directory: /tmp/ *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:38:31 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 -0.710118205303 6.108725069717 0.000874025056 12.000000000000 C 0.721593942847 6.107316339251 0.001193377965 12.000000000000 C -0.721594444868 -6.107316217133 -0.001194360717 12.000000000000 C 0.710118064228 -6.108725266956 -0.000874436861 12.000000000000 C -1.403825363487 4.936635307703 0.000481624055 12.000000000000 C 1.413067055133 4.933905260134 0.001263629823 12.000000000000 C -1.413067212673 -4.933904990985 -0.001264163446 12.000000000000 C 1.403825059787 -4.936635276182 -0.000481967822 12.000000000000 C -1.403793560179 2.465612285956 0.000007251827 12.000000000000 C 1.408376704602 2.462906269622 0.000849817707 12.000000000000 C -1.408376374903 -2.462906093410 -0.000849577385 12.000000000000 C 1.403793851188 -2.465612549065 -0.000007179340 12.000000000000 C -1.406566730729 0.001347460233 -0.000443049518 12.000000000000 C 1.406567105136 -0.001347507987 0.000444527108 12.000000000000 C -0.723363159161 3.673379909630 0.000498762665 12.000000000000 C 0.730210912350 3.671952140221 0.000784673629 12.000000000000 C -0.730211007651 -3.671951970577 -0.000784769426 12.000000000000 C 0.723363049330 -3.673380148647 -0.000498983207 12.000000000000 C -0.726423017886 1.225213746406 0.000058640204 12.000000000000 C 0.728693881515 1.223791793670 0.000374251548 12.000000000000 C -0.728693754871 -1.223791738106 -0.000373717400 12.000000000000 C 0.726423139734 -1.225213844230 -0.000058181913 12.000000000000 H -1.238642440183 7.055312182111 0.000626762507 1.007825032230 H 1.251961671024 7.052876026544 0.001324287819 1.007825032230 H -1.251961902052 -7.052875912723 -0.001325456104 1.007825032230 H 1.238642123096 -7.055312457496 -0.000628406846 1.007825032230 H -2.488838365679 4.937284183442 -0.000061831041 1.007825032230 H 2.498086030879 4.932686912085 0.001758655277 1.007825032230 H -2.498086059441 -4.932686461262 -0.001759183450 1.007825032230 H 2.488838213293 -4.937284549648 0.000061520239 1.007825032230 H -2.489534190011 2.467060691421 -0.000630097030 1.007825032230 H 2.494117097074 2.462609042167 0.001443728377 1.007825032230 H -2.494116698803 -2.462608762020 -0.001443688182 1.007825032230 H 2.489534440946 -2.467060642928 0.000630907140 1.007825032230 H -2.492210018584 0.002205629221 -0.001067443081 1.007825032230 H 2.492210882633 -0.002205634033 0.001067927883 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04415 B = 0.00393 C = 0.00361 [cm^-1] Rotational constants: A = 1323.57882 B = 117.69188 C = 108.08135 [MHz] Nuclear repulsion = 1494.139126621552350 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-06 Density threshold = 1.00e-06 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 = 740368 Total Blocks = 5443 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 4.3190573962E-05. Reciprocal condition number of the overlap matrix is 6.3305329744E-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: -846.77807544858661 -8.46778e+02 0.00000e+00 @DF-UKS iter 1: -845.71492446400680 1.06315e+00 3.17000e-03 DIIS @DF-UKS iter 2: -845.14251364109168 5.72411e-01 3.62562e-03 DIIS @DF-UKS iter 3: -846.95059004980567 -1.80808e+00 7.53629e-04 DIIS @DF-UKS iter 4: -847.00753041116741 -5.69404e-02 4.82142e-04 DIIS @DF-UKS iter 5: -847.03708593777355 -2.95555e-02 1.21584e-04 DIIS @DF-UKS iter 6: -847.03835265553880 -1.26672e-03 6.92561e-05 DIIS @DF-UKS iter 7: -847.03899537429334 -6.42719e-04 1.62728e-05 DIIS @DF-UKS iter 8: -847.03902834917608 -3.29749e-05 8.37402e-06 DIIS @DF-UKS iter 9: -847.03904180430527 -1.34551e-05 2.14021e-06 DIIS @DF-UKS iter 10: -847.03904419062019 -2.38631e-06 6.80600e-07 DIIS @DF-UKS iter 11: -847.03904432991703 -1.39297e-07 4.03760e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000863852 ; deviation = 8.639e-05 Nbeta = 73.0000678602 ; deviation = 6.786e-05 Ntotal = 147.0001542453 ; deviation = 1.542e-04 @Spin Contamination Metric: 1.288044444E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.628804444E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.054463 2A -10.054456 3A -10.054112 4A -10.054104 5A -10.053519 6A -10.053517 7A -10.053157 8A -10.053154 9A -10.052279 10A -10.052275 11A -10.052234 12A -10.052230 13A -10.052022 14A -10.052007 15A -10.051665 16A -10.051659 17A -10.036861 18A -10.036854 19A -10.036851 20A -10.036843 21A -10.030520 22A -10.030510 23A -0.757531 24A -0.747252 25A -0.724497 26A -0.693591 27A -0.663047 28A -0.654717 29A -0.652892 30A -0.630045 31A -0.610654 32A -0.599503 33A -0.560769 34A -0.543318 35A -0.496316 36A -0.495305 37A -0.479141 38A -0.469884 39A -0.463287 40A -0.448891 41A -0.398039 42A -0.397231 43A -0.395238 44A -0.367625 45A -0.357091 46A -0.345691 47A -0.329568 48A -0.328014 49A -0.323506 50A -0.310823 51A -0.305930 52A -0.298891 53A -0.286736 54A -0.283085 55A -0.281995 56A -0.276163 57A -0.272073 58A -0.268667 59A -0.253950 60A -0.241149 61A -0.237667 62A -0.228088 63A -0.210231 64A -0.207544 65A -0.204264 66A -0.197789 67A -0.185912 68A -0.170712 69A -0.160210 70A -0.141360 71A -0.115076 72A -0.101835 73A -0.054545 74A -0.001633 Alpha Virtual: 75A 0.073334 76A 0.103099 77A 0.119427 78A 0.142105 79A 0.146984 80A 0.146989 81A 0.147612 82A 0.157494 83A 0.160617 84A 0.165340 85A 0.178521 86A 0.183368 87A 0.186220 88A 0.198817 89A 0.199295 90A 0.207845 91A 0.214243 92A 0.221166 93A 0.242659 94A 0.261128 95A 0.266490 96A 0.290629 97A 0.307427 98A 0.311545 99A 0.324024 100A 0.350018 101A 0.359596 102A 0.369388 103A 0.372913 104A 0.375919 105A 0.392475 106A 0.394516 107A 0.404618 108A 0.409269 109A 0.412005 110A 0.415655 111A 0.419901 112A 0.430233 113A 0.442839 114A 0.449476 115A 0.466753 116A 0.488954 117A 0.489237 118A 0.491144 119A 0.496528 120A 0.497708 121A 0.502319 122A 0.503686 123A 0.511314 124A 0.515157 125A 0.517821 126A 0.519739 127A 0.523655 128A 0.528466 129A 0.538142 130A 0.539821 131A 0.541252 132A 0.542383 133A 0.544008 134A 0.546600 135A 0.558580 136A 0.566745 137A 0.572300 138A 0.573541 139A 0.581757 140A 0.582102 141A 0.586271 142A 0.589605 143A 0.598257 144A 0.600317 145A 0.603078 146A 0.605092 147A 0.605497 148A 0.610359 149A 0.611976 150A 0.613337 151A 0.629323 152A 0.636493 153A 0.639829 154A 0.645402 155A 0.655299 156A 0.655404 157A 0.678119 158A 0.696158 159A 0.701714 160A 0.709447 161A 0.711439 162A 0.724204 163A 0.725033 164A 0.727359 165A 0.731208 166A 0.742089 167A 0.743019 168A 0.743874 169A 0.744605 170A 0.745197 171A 0.763572 172A 0.772985 173A 0.777672 174A 0.783527 175A 0.795872 176A 0.801681 177A 0.802493 178A 0.820943 179A 0.828412 180A 0.839826 181A 0.841858 182A 0.843616 183A 0.852399 184A 0.881658 185A 0.883043 186A 0.888699 187A 0.897641 188A 0.903712 189A 0.913334 190A 0.920325 191A 0.922770 192A 0.933356 193A 0.936254 194A 0.952696 195A 0.952759 196A 0.970953 197A 0.970963 198A 0.972711 199A 1.004697 200A 1.021851 201A 1.023995 202A 1.037095 203A 1.048309 204A 1.055035 205A 1.069845 206A 1.084076 207A 1.087519 208A 1.089463 209A 1.091372 210A 1.091396 211A 1.116215 212A 1.129390 213A 1.140731 214A 1.154819 215A 1.154936 216A 1.155724 217A 1.163517 218A 1.180988 219A 1.183766 220A 1.186345 221A 1.186416 222A 1.201263 223A 1.202255 224A 1.204879 225A 1.210315 226A 1.227374 227A 1.227733 228A 1.246473 229A 1.256345 230A 1.257804 231A 1.261874 232A 1.275607 233A 1.280944 234A 1.307410 235A 1.309133 236A 1.323807 237A 1.333531 238A 1.358058 239A 1.363247 240A 1.398181 241A 1.399555 242A 1.427919 243A 1.446701 244A 1.454687 245A 1.474661 246A 1.499996 247A 1.520711 248A 1.525781 249A 1.531606 250A 1.534377 251A 1.552845 252A 1.564385 253A 1.565554 254A 1.571578 255A 1.586660 256A 1.595482 257A 1.601500 258A 1.614744 259A 1.624240 260A 1.628041 261A 1.632663 262A 1.634853 263A 1.650470 264A 1.655968 265A 1.659024 266A 1.659157 267A 1.666246 268A 1.673383 269A 1.676815 270A 1.698472 271A 1.705109 272A 1.711666 273A 1.726525 274A 1.729288 275A 1.743999 276A 1.753125 277A 1.772985 278A 1.798330 279A 1.814634 280A 1.820960 281A 1.825567 282A 1.831935 283A 1.839206 284A 1.845433 285A 1.845696 286A 1.852143 287A 1.856911 288A 1.860834 289A 1.901351 290A 1.916199 291A 1.916381 292A 1.923325 293A 1.929132 294A 1.943263 295A 1.947795 296A 1.950901 297A 1.957518 298A 1.961290 299A 1.975389 300A 1.998451 301A 2.000836 302A 2.006254 303A 2.008096 304A 2.011091 305A 2.015807 306A 2.032925 307A 2.038907 308A 2.039274 309A 2.046119 310A 2.048187 311A 2.053107 312A 2.063614 313A 2.069690 314A 2.071337 315A 2.081783 316A 2.103163 317A 2.121526 318A 2.128544 319A 2.134630 320A 2.142917 321A 2.156825 322A 2.184685 323A 2.208576 324A 2.219234 325A 2.221224 326A 2.224716 327A 2.248860 328A 2.269401 329A 2.284730 330A 2.287604 331A 2.298587 332A 2.327379 333A 2.340781 334A 2.342291 335A 2.350623 336A 2.366132 337A 2.371035 338A 2.396509 339A 2.400448 340A 2.400525 341A 2.408632 342A 2.414422 343A 2.416610 344A 2.455455 345A 2.484479 346A 2.512460 347A 2.522907 348A 2.529542 349A 2.549950 350A 2.554173 351A 2.591915 352A 2.592589 353A 2.602644 354A 2.644555 355A 2.652944 356A 2.662161 357A 2.662608 358A 2.677559 359A 2.690306 360A 2.708098 361A 2.710384 362A 2.717859 363A 2.719144 364A 2.723638 365A 2.738945 366A 2.740333 367A 2.742906 368A 2.751186 369A 2.756345 370A 2.764861 371A 2.784351 372A 2.788397 373A 2.789813 374A 2.793358 375A 2.813153 376A 2.813758 377A 2.816524 378A 2.822381 379A 2.822624 380A 2.826083 381A 2.828331 382A 2.834624 383A 2.857533 384A 2.872998 385A 2.875990 386A 2.891117 387A 2.895108 388A 2.903466 389A 2.908719 390A 2.913899 391A 2.916201 392A 2.936496 393A 2.948768 394A 2.989869 395A 2.991455 396A 2.997617 397A 3.001882 398A 3.035242 399A 3.052484 400A 3.055633 401A 3.066004 402A 3.088609 403A 3.090388 404A 3.123755 405A 3.127901 406A 3.158514 407A 3.187368 408A 3.205236 409A 3.207915 410A 3.288251 411A 3.289162 412A 3.303534 413A 3.331619 414A 3.332955 415A 3.371101 416A 3.419218 417A 3.425163 418A 3.447445 419A 3.485523 420A 3.490997 421A 3.492061 422A 3.492378 423A 3.515578 424A 3.530570 425A 3.549914 426A 3.580569 427A 3.583777 428A 3.602005 429A 3.604630 430A 3.632002 431A 3.658895 432A 3.703633 433A 3.717655 434A 3.752156 435A 3.756590 436A 3.764753 437A 3.771640 438A 3.791909 439A 3.811596 440A 3.812678 441A 4.124905 442A 4.125491 443A 4.138204 444A 4.141328 445A 4.288379 446A 4.291315 447A 4.308062 448A 4.344442 449A 4.358016 450A 4.362376 451A 4.386726 452A 4.517397 453A 4.758904 454A 4.921379 455A 4.924725 456A 4.940766 457A 4.961983 458A 4.968261 459A 23.527741 460A 23.676068 461A 23.821581 462A 23.912460 463A 23.935446 464A 23.949469 465A 23.991089 466A 24.019873 467A 24.026390 468A 24.056246 469A 24.111551 470A 24.119280 471A 24.232383 472A 24.239656 473A 24.243659 474A 24.264315 475A 24.276328 476A 24.283305 477A 24.283598 478A 24.284243 479A 24.330160 480A 24.330606 Beta Occupied: 1A -10.054608 2A -10.054600 3A -10.054255 4A -10.054247 5A -10.053080 6A -10.053078 7A -10.052716 8A -10.052706 9A -10.052704 10A -10.052700 11A -10.052357 12A -10.052351 13A -10.051572 14A -10.051569 15A -10.051549 16A -10.051546 17A -10.034797 18A -10.034790 19A -10.034786 20A -10.034778 21A -10.027811 22A -10.027799 23A -0.755673 24A -0.745518 25A -0.722731 26A -0.691777 27A -0.659686 28A -0.652606 29A -0.650450 30A -0.627321 31A -0.610142 32A -0.596789 33A -0.557283 34A -0.539121 35A -0.494963 36A -0.494477 37A -0.477335 38A -0.467996 39A -0.460978 40A -0.446000 41A -0.397249 42A -0.396339 43A -0.393685 44A -0.366315 45A -0.356142 46A -0.344459 47A -0.328696 48A -0.326843 49A -0.323064 50A -0.309876 51A -0.305099 52A -0.298001 53A -0.285504 54A -0.281451 55A -0.277058 56A -0.274871 57A -0.271067 58A -0.264043 59A -0.253255 60A -0.236641 61A -0.236113 62A -0.227514 63A -0.209732 64A -0.206105 65A -0.198655 66A -0.197348 67A -0.177060 68A -0.163999 69A -0.153419 70A -0.133492 71A -0.112974 72A -0.092580 73A -0.038750 Beta Virtual: 74A 0.041541 75A 0.086454 76A 0.102119 77A 0.129710 78A 0.147187 79A 0.147194 80A 0.150379 81A 0.156397 82A 0.157973 83A 0.165659 84A 0.169496 85A 0.179222 86A 0.183765 87A 0.186776 88A 0.199215 89A 0.199824 90A 0.212261 91A 0.214671 92A 0.221855 93A 0.243089 94A 0.262573 95A 0.270956 96A 0.291408 97A 0.310980 98A 0.311322 99A 0.326209 100A 0.350425 101A 0.361038 102A 0.369426 103A 0.373380 104A 0.376052 105A 0.393623 106A 0.395268 107A 0.404426 108A 0.409117 109A 0.412350 110A 0.416464 111A 0.422110 112A 0.432669 113A 0.444426 114A 0.452070 115A 0.467553 116A 0.489533 117A 0.492656 118A 0.493192 119A 0.499131 120A 0.500255 121A 0.505937 122A 0.507025 123A 0.513498 124A 0.518553 125A 0.519664 126A 0.523503 127A 0.524774 128A 0.537177 129A 0.543001 130A 0.543405 131A 0.543609 132A 0.543913 133A 0.544347 134A 0.548587 135A 0.559490 136A 0.571675 137A 0.573371 138A 0.577704 139A 0.582233 140A 0.583844 141A 0.588068 142A 0.590525 143A 0.599411 144A 0.603670 145A 0.604212 146A 0.606128 147A 0.609490 148A 0.611768 149A 0.614340 150A 0.616469 151A 0.629363 152A 0.640128 153A 0.640610 154A 0.646823 155A 0.658213 156A 0.660267 157A 0.680162 158A 0.696706 159A 0.703410 160A 0.710641 161A 0.712224 162A 0.726276 163A 0.727998 164A 0.729186 165A 0.735273 166A 0.743112 167A 0.743947 168A 0.744683 169A 0.745356 170A 0.745816 171A 0.764234 172A 0.774536 173A 0.777800 174A 0.784797 175A 0.796462 176A 0.803300 177A 0.804958 178A 0.821973 179A 0.829385 180A 0.841025 181A 0.842565 182A 0.844990 183A 0.853256 184A 0.882627 185A 0.885196 186A 0.889567 187A 0.900041 188A 0.904154 189A 0.915002 190A 0.921197 191A 0.923506 192A 0.935026 193A 0.937182 194A 0.953722 195A 0.954024 196A 0.971848 197A 0.972331 198A 0.974488 199A 1.006009 200A 1.023285 201A 1.025190 202A 1.038502 203A 1.048390 204A 1.057677 205A 1.073592 206A 1.086425 207A 1.089740 208A 1.090378 209A 1.092235 210A 1.092364 211A 1.117976 212A 1.130535 213A 1.142847 214A 1.156263 215A 1.157290 216A 1.158082 217A 1.164836 218A 1.183420 219A 1.188070 220A 1.189625 221A 1.189692 222A 1.203074 223A 1.205240 224A 1.205811 225A 1.212887 226A 1.229751 227A 1.231167 228A 1.248789 229A 1.257614 230A 1.260742 231A 1.261948 232A 1.279697 233A 1.282949 234A 1.308898 235A 1.309560 236A 1.324312 237A 1.335330 238A 1.359112 239A 1.364722 240A 1.399717 241A 1.401171 242A 1.429456 243A 1.448231 244A 1.456593 245A 1.476511 246A 1.500619 247A 1.522191 248A 1.526411 249A 1.533000 250A 1.534605 251A 1.553712 252A 1.568328 253A 1.568880 254A 1.572421 255A 1.587158 256A 1.596689 257A 1.604735 258A 1.616656 259A 1.627660 260A 1.631803 261A 1.633099 262A 1.636885 263A 1.652736 264A 1.659237 265A 1.660282 266A 1.660389 267A 1.671247 268A 1.675041 269A 1.677740 270A 1.701121 271A 1.706535 272A 1.713167 273A 1.727203 274A 1.731020 275A 1.744498 276A 1.754053 277A 1.775281 278A 1.798610 279A 1.815483 280A 1.821741 281A 1.827769 282A 1.833302 283A 1.840128 284A 1.846419 285A 1.846671 286A 1.855542 287A 1.857810 288A 1.862533 289A 1.903184 290A 1.916646 291A 1.918694 292A 1.926332 293A 1.930066 294A 1.943466 295A 1.952623 296A 1.955689 297A 1.959399 298A 1.963453 299A 1.976801 300A 1.999757 301A 2.004228 302A 2.008700 303A 2.010442 304A 2.012168 305A 2.022244 306A 2.033575 307A 2.039034 308A 2.041093 309A 2.047075 310A 2.049024 311A 2.056889 312A 2.065817 313A 2.070941 314A 2.072176 315A 2.085864 316A 2.106055 317A 2.121785 318A 2.131347 319A 2.135046 320A 2.142918 321A 2.160414 322A 2.185077 323A 2.209100 324A 2.219674 325A 2.221418 326A 2.228305 327A 2.251822 328A 2.273414 329A 2.285048 330A 2.292915 331A 2.301398 332A 2.327464 333A 2.341314 334A 2.343707 335A 2.351444 336A 2.366316 337A 2.374591 338A 2.398219 339A 2.401772 340A 2.403075 341A 2.408225 342A 2.415265 343A 2.417674 344A 2.456102 345A 2.487362 346A 2.512712 347A 2.525311 348A 2.529705 349A 2.551620 350A 2.555412 351A 2.595282 352A 2.596099 353A 2.606032 354A 2.646207 355A 2.655973 356A 2.663577 357A 2.665100 358A 2.678203 359A 2.693763 360A 2.708544 361A 2.710992 362A 2.718106 363A 2.720032 364A 2.724128 365A 2.739770 366A 2.743821 367A 2.744429 368A 2.751496 369A 2.756658 370A 2.765259 371A 2.784615 372A 2.789359 373A 2.790403 374A 2.793902 375A 2.813760 376A 2.819473 377A 2.822075 378A 2.822961 379A 2.826687 380A 2.827540 381A 2.829028 382A 2.843509 383A 2.858434 384A 2.873785 385A 2.880334 386A 2.892533 387A 2.895504 388A 2.904399 389A 2.910591 390A 2.914115 391A 2.916769 392A 2.940315 393A 2.953768 394A 2.991576 395A 2.996278 396A 2.998368 397A 3.004668 398A 3.035802 399A 3.056503 400A 3.060792 401A 3.066725 402A 3.089606 403A 3.091216 404A 3.124305 405A 3.134235 406A 3.161354 407A 3.189541 408A 3.206395 409A 3.209721 410A 3.288829 411A 3.289686 412A 3.303565 413A 3.332437 414A 3.333460 415A 3.371831 416A 3.419931 417A 3.425993 418A 3.448403 419A 3.485808 420A 3.492157 421A 3.492764 422A 3.493384 423A 3.516318 424A 3.531234 425A 3.551229 426A 3.581334 427A 3.584355 428A 3.602522 429A 3.605114 430A 3.632725 431A 3.659817 432A 3.704223 433A 3.718645 434A 3.754457 435A 3.757504 436A 3.767026 437A 3.772129 438A 3.793653 439A 3.814045 440A 3.815160 441A 4.126169 442A 4.126766 443A 4.139348 444A 4.142479 445A 4.289342 446A 4.292593 447A 4.310924 448A 4.346014 449A 4.360237 450A 4.365451 451A 4.389001 452A 4.519596 453A 4.761509 454A 4.922752 455A 4.926218 456A 4.941963 457A 4.963391 458A 4.970267 459A 23.528404 460A 23.676711 461A 23.822214 462A 23.913115 463A 23.936074 464A 23.950123 465A 23.991749 466A 24.020583 467A 24.027016 468A 24.056827 469A 24.111031 470A 24.118770 471A 24.234246 472A 24.241118 473A 24.245090 474A 24.266291 475A 24.277736 476A 24.283975 477A 24.284263 478A 24.285693 479A 24.330789 480A 24.331237 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.03904432991703 => Energetics <= Nuclear Repulsion Energy = 1494.1391266215523501 One-Electron Energy = -4129.1036765524349903 Two-Electron Energy = 1889.2232325994759776 DFT Exchange-Correlation Energy = -101.2977269985102140 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0390443299169192 UHF NO Occupations: HONO-2 : 72 A 1.9982140 HONO-1 : 73 A 1.9978354 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0021646 LUNO+1 : 76 A 0.0017860 LUNO+2 : 77 A 0.0007907 LUNO+3 : 78 A 0.0005343 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: 0.0002 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: -0.0000 Total: 0.0002 Dipole Moment: [D] X: -0.0000 Y: 0.0005 Z: -0.0000 Total: 0.0005 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:43:12 2022 Module time: user time = 5246.37 seconds = 87.44 minutes system time = 189.17 seconds = 3.15 minutes total time = 281 seconds = 4.68 minutes Total time: user time = 90040.54 seconds = 1500.68 minutes system time = 3078.38 seconds = 51.31 minutes total time = 4966 seconds = 82.77 minutes