----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 02 April 2025 07:06AM Process ID: 532689 Host: mapo-xeon PSIDATADIR: /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- memory 700 GB molecule mol { -2 1 C 8.59900 0.21900 16.56200 H 9.35700 -0.56100 16.63100 H 7.62200 -0.22300 16.73100 H 8.64500 0.64900 15.56300 C 8.92200 1.28600 17.58400 O 9.80300 2.11600 17.41200 N 8.17600 1.22700 18.69900 H 7.46500 0.51900 18.81400 C 8.38400 2.10900 19.83600 C 7.49700 3.35800 19.70400 C 7.92400 4.56800 20.57500 O 7.20600 5.58100 20.45000 O 8.92500 4.45100 21.31400 H 9.44100 2.40400 19.87100 H 7.51400 3.68700 18.66300 H 6.46200 3.11600 19.95700 C 7.98900 1.30500 21.07300 O 7.33800 0.27300 20.98600 N 8.42100 1.81000 22.24400 H 8.74800 2.77600 22.23200 C 7.73300 1.37600 23.44800 C 8.57600 1.65600 24.68700 H 7.53700 0.30000 23.35900 H 9.57300 1.23800 24.55400 H 8.11400 1.20300 25.56400 H 8.66500 2.73000 24.85000 C 6.39000 2.10800 23.48600 O 6.04500 2.89400 22.61600 N 5.62800 1.83000 24.55700 H 5.88200 1.12000 25.22800 C 4.28300 2.36700 24.62800 C 3.34700 1.56400 23.71700 S 1.89600 2.52200 23.16500 H 4.32100 3.40000 24.24500 H 2.93500 0.69700 24.23300 H 3.91400 1.22400 22.85000 C 3.85300 2.39300 26.08500 O 4.61200 2.07500 26.99100 N 2.60200 2.82600 26.30400 H 1.95900 2.97000 25.53200 C 2.05700 2.68800 27.64500 C 0.61500 3.19400 27.66500 C 0.06100 3.23100 29.09200 C -1.43300 3.51700 29.06400 N -1.85500 4.46900 29.91700 O -2.18900 2.92900 28.31000 H 2.67900 3.26000 28.34400 H 0.58500 4.19900 27.23900 H -0.00900 2.54300 27.04200 H 0.59200 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31.91300 H 14.08000 1.02900 32.21000 H 15.45700 0.57700 31.17500 C 14.09900 1.94500 30.25300 O 14.63700 2.00000 29.15600 N 12.84500 2.37300 30.48400 H 12.48600 2.40800 31.42700 C 12.06500 3.09900 29.49000 C 11.03200 2.16600 28.80800 C 10.42200 2.87700 27.60400 C 11.68300 0.84300 28.40100 H 12.75000 3.51400 28.74000 H 10.23800 1.94400 29.53500 H 12.01700 0.29700 29.28400 H 10.96000 0.22100 27.87200 H 12.54200 1.02000 27.75200 H 11.19800 3.23900 26.92700 H 9.81800 3.72600 27.92600 H 9.77600 2.19200 27.05900 C 11.35200 4.20800 30.25600 O 11.08900 4.05800 31.44400 N 10.99900 5.31100 29.56900 H 11.36100 5.48900 28.63800 C 10.48800 6.45800 30.30800 C 11.57500 7.55000 30.36200 O 11.26000 8.53700 31.31400 H 10.29800 6.11300 31.33200 H 12.53100 7.06100 30.60400 H 11.68000 8.05100 29.39400 H 11.30400 8.17600 32.20500 C 9.12300 6.91500 29.78100 O 8.10300 6.58100 30.38300 N 9.08100 7.69800 28.70100 H 9.90900 7.90900 28.15300 C 7.80100 8.23500 28.26400 C 7.43100 9.51600 29.04900 C 8.44100 10.61300 28.91300 C 9.54000 10.79600 29.70800 C 8.44800 11.67200 27.94500 C 9.59100 12.46500 28.22000 C 7.60000 12.04900 26.89700 N 10.23800 11.90000 29.28900 C 9.91400 13.59600 27.47300 C 7.91800 13.17200 26.15800 C 9.06100 13.93400 26.43800 H 7.02800 7.48700 28.47600 H 7.32600 9.23200 30.09900 H 6.45400 9.85400 28.69200 H 9.88100 10.22400 30.55400 H 6.70800 11.47200 26.68000 H 10.79700 14.18100 27.70000 H 7.27300 13.48700 25.34200 H 9.27800 14.80800 25.83300 H 11.03800 12.28100 29.75800 C 7.83300 8.50200 26.76900 O 8.86900 8.60100 26.12700 N 6.61500 8.61800 26.23000 H 5.80000 8.56600 26.81400 C 6.38000 8.87700 24.82300 H 6.01000 7.96900 24.33600 H 7.31500 9.17400 24.33400 C 5.31600 9.95300 24.69900 O 4.72700 10.39700 25.67800 N 5.09500 10.35100 23.44000 H 5.49700 9.80800 22.68300 C 4.01900 11.28500 23.11200 C 4.55000 12.49600 22.34400 C 5.53100 13.30500 23.18300 C 5.84700 14.71600 22.55500 O 5.22600 15.01200 21.52000 O 6.68900 15.37900 23.18500 H 3.56500 11.59800 24.06200 H 5.02600 12.15900 21.41600 H 3.69400 13.12000 22.06200 H 6.47500 12.76300 23.30100 H 5.12300 13.48300 24.18400 C 2.99300 10.49800 22.29600 O 2.70400 10.76900 21.14500 N 2.42900 9.47600 22.98800 H 2.88300 9.19800 23.84900 C 1.87100 8.36700 22.23900 H 1.45600 8.73400 21.29900 H 1.08200 7.88700 22.82200 C 3.00300 7.37100 22.00300 O 3.98200 7.35100 22.75000 N 2.85400 6.58200 20.94200 H 1.99400 6.57700 20.41200 C 3.81600 5.54700 20.58800 C 3.32200 4.17500 21.05400 S 2.64200 4.36800 22.74100 H 4.78200 5.79000 21.04200 H 2.53400 3.80900 20.39300 H 4.15400 3.46900 21.05600 C 3.87500 5.54200 19.05400 O 2.83500 5.60100 18.40500 N 5.09600 5.47200 18.53700 H 5.90700 5.41800 19.15600 C 5.32300 5.30900 17.11200 H 5.71700 4.31000 16.91500 H 4.37800 5.43900 16.58500 H 6.04600 6.05000 16.76800 C 10.17800 7.96600 19.02100 H 9.75900 8.77400 18.42300 H 11.25000 7.90000 18.84100 H 9.72000 7.02300 18.73000 C 9.93800 8.22500 20.49400 O 9.51200 9.28500 20.92700 N 10.24800 7.17400 21.27100 H 10.59400 6.32200 20.86500 C 10.09600 7.20800 22.70500 H 9.16100 7.71500 22.97400 H 10.05200 6.18200 23.07400 C 11.26800 7.93600 23.35800 O 12.20400 8.40300 22.72600 N 11.16000 8.02800 24.69400 H 10.42400 7.54500 25.19700 C 12.15500 8.69400 25.50600 C 11.59800 9.99400 26.13800 C 10.93800 10.89700 25.08300 C 12.69500 10.71300 26.92700 C 11.89900 11.46800 24.04200 H 13.02400 8.91200 24.87000 H 10.81400 9.69700 26.84900 H 10.45600 11.72700 25.61200 H 10.14400 10.32400 24.58500 H 13.02300 10.09900 27.76700 H 13.56200 10.92500 26.30100 H 12.31100 11.65400 27.31900 H 11.33600 12.04000 23.30100 H 12.62400 12.13600 24.51000 H 12.44300 10.67600 23.52500 C 12.55400 7.73300 26.61900 O 11.73800 7.01800 27.20000 N 13.85800 7.74900 26.90900 H 14.48900 8.40400 26.46900 C 14.46500 6.84300 27.85600 C 15.42800 5.91000 27.08700 C 14.64400 5.11700 26.07000 C 14.28200 5.67500 24.84500 C 14.20400 3.83400 26.38400 C 13.46200 4.98300 23.96500 C 13.40400 3.12700 25.50400 C 13.00700 3.70600 24.29800 O 12.20000 2.99400 23.48400 H 13.67200 6.25900 28.33700 H 15.91000 5.24600 27.80800 H 16.19300 6.52200 26.60000 H 14.64700 6.66100 24.57300 H 14.49800 3.38000 27.32300 H 13.17000 5.42500 23.01800 H 13.08200 2.12000 25.73900 H 12.01400 3.48700 22.64300 C 15.20600 7.69000 28.89100 O 15.44700 8.87200 28.69900 N 15.57200 7.01600 29.99000 H 15.30400 6.05600 30.11700 C 16.25000 7.66300 31.10200 H 17.07100 7.03200 31.43900 H 16.63300 8.62600 30.76600 H 15.55200 7.80900 31.92800 O 11.64100 4.34300 21.16100 H 10.66400 4.25500 21.19500 H 11.90800 3.82100 20.40200 O 6.69900 7.88900 21.99800 H 7.01900 7.16700 21.42000 H 5.81600 7.57800 22.23300 -- 0 1 C 0.48700 8.45300 25.39800 C 5.69700 5.30600 28.34000 C 6.87100 5.13100 27.63500 C 4.48500 5.59800 27.70000 C 7.81500 5.25200 25.20500 C 7.17300 5.42300 24.01000 C 6.83600 5.26100 26.24300 C 5.59500 5.49300 25.59100 C 4.41900 5.69200 26.31900 C 1.14200 7.20800 25.43600 C 2.46600 7.09100 25.91900 C 0.43000 6.05400 24.95300 C 2.48200 9.20400 27.24100 C -1.53200 5.23100 23.96600 N -0.05600 9.47000 25.32000 N 5.83200 5.56000 24.25000 N 3.19900 5.99600 25.65900 N 3.10700 8.08300 26.55600 O 0.82400 4.89300 25.00600 O -0.78000 6.35200 24.42900 Cl 9.51400 5.13900 25.43900 H 5.70500 5.24500 29.42100 H 7.79600 4.90800 28.15500 H 3.58800 5.74900 28.28600 H 7.56500 5.46000 23.00800 H 2.80200 5.29000 25.05000 H 4.02200 7.84400 26.90700 H 5.12600 5.70600 23.54000 H 3.15900 9.51300 28.03600 H 2.33500 10.04000 26.55200 H 1.52700 8.90300 27.67100 H -2.48400 5.61500 23.60400 H -0.99800 4.72600 23.15600 H -1.69600 4.52200 24.78200 symmetry c1 no_reorient no_com } set { basis 6-31G scf_type df guess sad freeze_core true scf_mem_safety_factor 0.9 cphf_mem_safety_factor 0.9 fisapt_mem_safety_factor 0.9 } energy('fisapt0') -------------------------------------------------------------------------- Memory set to 651.926 GiB by Python driver. Scratch directory: /home/camattelaer/data02_18TB/calc-fsapt/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on mapo-xeon *** at Wed Apr 2 07:06:16 2025 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1, 5, 9-11, 17, 21-22, 27, 31-32, 37, 41-44, 54, 58, 62, 66, 70-71, 77, 81, 85, 89, 93-96, 105, 109-110, 116, 120-126, 128-130, 140, 144, 147, 151-154, 162, 166, 169, 173-174, 179, 183, 187, 191, 195, 198, 202-206, 217, 221-228, 238, 242, 252-265 entry C line 87 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs atoms 2-4, 8, 14-16, 20, 23-26, 30, 34-36, 40, 47-53, 57, 59-61, 63-65, 69, 73-76, 80, 82-84, 86-88, 92, 97-104, 108, 112-115, 119, 131-139, 143, 145-146, 150, 157-161, 165, 167-168, 172, 176-178, 182, 184-186, 188-190, 194, 196-197, 201, 207-216, 220, 230-237, 241, 243-245, 247-248, 250-251, 273-285 entry H line 26 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs atoms 6, 12-13, 18, 28, 38, 46, 55, 67, 72, 78, 90, 106, 111, 117, 141, 148, 155-156, 163, 170, 180, 192, 199, 218, 229, 239, 246, 249, 270-271 entry O line 117 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs atoms 7, 19, 29, 39, 45, 56, 68, 79, 91, 107, 118, 127, 142, 149, 164, 171, 181, 193, 200, 219, 240, 266-269 entry N line 102 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs atoms 33, 175 entry S line 272 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs atoms 272 entry CL line 294 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 8 Threads, 667572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 8.599000000000 0.219000000000 16.562000000000 12.000000000000 H 9.357000000000 -0.561000000000 16.631000000000 1.007825032230 H 7.622000000000 -0.223000000000 16.731000000000 1.007825032230 H 8.645000000000 0.649000000000 15.563000000000 1.007825032230 C 8.922000000000 1.286000000000 17.584000000000 12.000000000000 O 9.803000000000 2.116000000000 17.412000000000 15.994914619570 N 8.176000000000 1.227000000000 18.699000000000 14.003074004430 H 7.465000000000 0.519000000000 18.814000000000 1.007825032230 C 8.384000000000 2.109000000000 19.836000000000 12.000000000000 C 7.497000000000 3.358000000000 19.704000000000 12.000000000000 C 7.924000000000 4.568000000000 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Rotational constants: A = 0.00026 B = 0.00001 C = 0.00001 [cm^-1] Rotational constants: A = 7.76773 B = 0.29963 C = 0.29863 [MHz] Nuclear repulsion = 49265.300271984800929 Charge = -2 Multiplicity = 1 Electrons = 1160 Nalpha = 580 Nbeta = 580 ==> 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: 1029 Number of basis functions: 1639 Number of Cartesian functions: 1639 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 5, 9-11, 17, 21-22, 27, 31-32, 37, 41-44, 54, 58, 62, 66, 70-71, 77, 81, 85, 89, 93-96, 105, 109-110, 116, 120-126, 128-130, 140, 144, 147, 151-154, 162, 166, 169, 173-174, 179, 183, 187, 191, 195, 198, 202-206, 217, 221-228, 238, 242, 252-265 entry C line 121 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-4, 8, 14-16, 20, 23-26, 30, 34-36, 40, 47-53, 57, 59-61, 63-65, 69, 73-76, 80, 82-84, 86-88, 92, 97-104, 108, 112-115, 119, 131-139, 143, 145-146, 150, 157-161, 165, 167-168, 172, 176-178, 182, 184-186, 188-190, 194, 196-197, 201, 207-216, 220, 230-237, 241, 243-245, 247-248, 250-251, 273-285 entry H line 51 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6, 12-13, 18, 28, 38, 46, 55, 67, 72, 78, 90, 106, 111, 117, 141, 148, 155-156, 163, 170, 180, 192, 199, 218, 229, 239, 246, 249, 270-271 entry O line 221 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 19, 29, 39, 45, 56, 68, 79, 91, 107, 118, 127, 142, 149, 164, 171, 181, 193, 200, 219, 240, 266-269 entry N line 171 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 33, 175 entry S line 593 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 272 entry CL line 667 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 105.635 GiB; user supplied 586.733 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 600814 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 67.2698 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 4866 Number of basis functions: 15728 Number of Cartesian functions: 15728 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.5821045340E-04. Reciprocal condition number of the overlap matrix is 5.9757209397E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1639 1639 ------------------------- Total 1639 1639 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -8486.84409485293327 -8.48684e+03 0.00000e+00 @DF-RHF iter 1: -8491.83814237679508 -4.99405e+00 1.62354e-03 DIIS/ADIIS @DF-RHF iter 2: -8494.27263262366250 -2.43449e+00 1.07870e-03 DIIS/ADIIS @DF-RHF iter 3: -8495.45364860082009 -1.18102e+00 1.87185e-04 DIIS/ADIIS @DF-RHF iter 4: -8495.50800982371766 -5.43612e-02 8.40693e-05 DIIS @DF-RHF iter 5: -8495.51853855873924 -1.05287e-02 2.27556e-05 DIIS @DF-RHF iter 6: -8495.51967369473459 -1.13514e-03 1.08030e-05 DIIS @DF-RHF iter 7: -8495.52005823705440 -3.84542e-04 4.37846e-06 DIIS @DF-RHF iter 8: -8495.52011360392135 -5.53669e-05 1.60874e-06 DIIS @DF-RHF iter 9: -8495.52012498850490 -1.13846e-05 6.05424e-07 DIIS @DF-RHF iter 10: -8495.52012618336630 -1.19486e-06 2.57316e-07 DIIS @DF-RHF iter 11: -8495.52012645284049 -2.69474e-07 1.03641e-07 DIIS @DF-RHF iter 12: -8495.52012650262623 -4.97857e-08 5.61805e-08 DIIS @DF-RHF iter 13: -8495.52012652039411 -1.77679e-08 2.62446e-08 DIIS @DF-RHF iter 14: -8495.52012652544909 -5.05497e-09 1.32832e-08 DIIS @DF-RHF iter 15: -8495.52012652636222 -9.13133e-10 5.41366e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -104.701354 2A -91.870599 3A -91.869719 4A -20.512243 5A -20.493393 6A -20.471212 7A -20.464348 8A -20.458316 9A -20.456497 10A -20.454451 11A -20.453939 12A -20.452903 13A -20.452838 14A -20.451501 15A -20.450860 16A -20.448754 17A -20.448070 18A -20.444681 19A -20.441372 20A -20.439247 21A -20.433970 22A -20.433082 23A -20.432495 24A -20.424125 25A -20.415576 26A -20.414038 27A -20.411513 28A -20.401116 29A 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1.134252 1117A 1.135324 1118A 1.136837 1119A 1.138276 1120A 1.140824 1121A 1.142056 1122A 1.143398 1123A 1.143904 1124A 1.145967 1125A 1.148240 1126A 1.150374 1127A 1.150993 1128A 1.153406 1129A 1.155251 1130A 1.155812 1131A 1.156805 1132A 1.158639 1133A 1.159720 1134A 1.161760 1135A 1.162997 1136A 1.163546 1137A 1.166510 1138A 1.168501 1139A 1.172703 1140A 1.174824 1141A 1.176351 1142A 1.177086 1143A 1.178815 1144A 1.181325 1145A 1.182559 1146A 1.185561 1147A 1.187497 1148A 1.188406 1149A 1.190903 1150A 1.193866 1151A 1.196060 1152A 1.196558 1153A 1.197656 1154A 1.200880 1155A 1.203540 1156A 1.205408 1157A 1.205597 1158A 1.206718 1159A 1.209997 1160A 1.211073 1161A 1.212582 1162A 1.213598 1163A 1.215773 1164A 1.218638 1165A 1.221094 1166A 1.222200 1167A 1.224131 1168A 1.225099 1169A 1.227554 1170A 1.228862 1171A 1.231016 1172A 1.232149 1173A 1.234533 1174A 1.235673 1175A 1.236544 1176A 1.237006 1177A 1.238710 1178A 1.239817 1179A 1.242260 1180A 1.243307 1181A 1.245928 1182A 1.246609 1183A 1.248388 1184A 1.249325 1185A 1.250559 1186A 1.252147 1187A 1.253143 1188A 1.254877 1189A 1.255482 1190A 1.256470 1191A 1.256768 1192A 1.258310 1193A 1.260283 1194A 1.260422 1195A 1.261483 1196A 1.261799 1197A 1.263870 1198A 1.264454 1199A 1.266049 1200A 1.268565 1201A 1.269762 1202A 1.270087 1203A 1.270869 1204A 1.272107 1205A 1.274126 1206A 1.275046 1207A 1.275440 1208A 1.276097 1209A 1.277723 1210A 1.278135 1211A 1.279441 1212A 1.280066 1213A 1.282257 1214A 1.283863 1215A 1.284574 1216A 1.286982 1217A 1.287568 1218A 1.288505 1219A 1.291020 1220A 1.291338 1221A 1.293677 1222A 1.295249 1223A 1.296325 1224A 1.297090 1225A 1.297859 1226A 1.298092 1227A 1.299074 1228A 1.301054 1229A 1.301368 1230A 1.302414 1231A 1.304375 1232A 1.305086 1233A 1.306229 1234A 1.308374 1235A 1.310499 1236A 1.310756 1237A 1.312503 1238A 1.313740 1239A 1.314858 1240A 1.315597 1241A 1.317106 1242A 1.318422 1243A 1.319087 1244A 1.320774 1245A 1.321980 1246A 1.322428 1247A 1.323816 1248A 1.324821 1249A 1.325289 1250A 1.325790 1251A 1.327344 1252A 1.329074 1253A 1.329848 1254A 1.332519 1255A 1.332926 1256A 1.333509 1257A 1.334823 1258A 1.335932 1259A 1.336757 1260A 1.338119 1261A 1.339774 1262A 1.340776 1263A 1.341657 1264A 1.342918 1265A 1.344234 1266A 1.346453 1267A 1.348430 1268A 1.349272 1269A 1.350521 1270A 1.351811 1271A 1.352860 1272A 1.353650 1273A 1.357296 1274A 1.357629 1275A 1.359884 1276A 1.360997 1277A 1.361694 1278A 1.364202 1279A 1.365239 1280A 1.366664 1281A 1.368097 1282A 1.368482 1283A 1.370793 1284A 1.371777 1285A 1.372033 1286A 1.373225 1287A 1.374782 1288A 1.376775 1289A 1.377965 1290A 1.379469 1291A 1.380210 1292A 1.382703 1293A 1.383412 1294A 1.385542 1295A 1.387459 1296A 1.389162 1297A 1.390492 1298A 1.391764 1299A 1.392569 1300A 1.396200 1301A 1.397016 1302A 1.399272 1303A 1.401849 1304A 1.402541 1305A 1.404984 1306A 1.405421 1307A 1.406867 1308A 1.407821 1309A 1.408437 1310A 1.409126 1311A 1.410143 1312A 1.411543 1313A 1.414611 1314A 1.415567 1315A 1.416388 1316A 1.417675 1317A 1.418451 1318A 1.420925 1319A 1.422759 1320A 1.423409 1321A 1.425061 1322A 1.426382 1323A 1.427976 1324A 1.429807 1325A 1.431219 1326A 1.433454 1327A 1.435085 1328A 1.436550 1329A 1.437056 1330A 1.438095 1331A 1.439009 1332A 1.441198 1333A 1.441898 1334A 1.442804 1335A 1.446863 1336A 1.447281 1337A 1.448646 1338A 1.451560 1339A 1.454314 1340A 1.455580 1341A 1.456588 1342A 1.459954 1343A 1.460820 1344A 1.461807 1345A 1.463649 1346A 1.465036 1347A 1.466989 1348A 1.468309 1349A 1.470101 1350A 1.471356 1351A 1.472767 1352A 1.474105 1353A 1.475771 1354A 1.476399 1355A 1.478298 1356A 1.480729 1357A 1.482035 1358A 1.482636 1359A 1.485533 1360A 1.487039 1361A 1.488015 1362A 1.489739 1363A 1.491163 1364A 1.494123 1365A 1.496066 1366A 1.497956 1367A 1.498545 1368A 1.500697 1369A 1.501599 1370A 1.505432 1371A 1.505617 1372A 1.508697 1373A 1.511019 1374A 1.513937 1375A 1.514657 1376A 1.515491 1377A 1.517337 1378A 1.519162 1379A 1.520132 1380A 1.522608 1381A 1.522826 1382A 1.524819 1383A 1.527068 1384A 1.531221 1385A 1.532919 1386A 1.535651 1387A 1.537366 1388A 1.538385 1389A 1.540815 1390A 1.541387 1391A 1.545090 1392A 1.546673 1393A 1.550506 1394A 1.551880 1395A 1.553793 1396A 1.556356 1397A 1.557983 1398A 1.558614 1399A 1.559827 1400A 1.562411 1401A 1.563199 1402A 1.565742 1403A 1.567911 1404A 1.569680 1405A 1.571376 1406A 1.572856 1407A 1.574046 1408A 1.576680 1409A 1.577945 1410A 1.579852 1411A 1.581199 1412A 1.585267 1413A 1.586587 1414A 1.588384 1415A 1.589339 1416A 1.591661 1417A 1.592120 1418A 1.594524 1419A 1.596341 1420A 1.597852 1421A 1.598571 1422A 1.603213 1423A 1.604960 1424A 1.607544 1425A 1.608789 1426A 1.609931 1427A 1.612002 1428A 1.614204 1429A 1.615457 1430A 1.619122 1431A 1.620495 1432A 1.621830 1433A 1.623565 1434A 1.625752 1435A 1.628480 1436A 1.632487 1437A 1.634115 1438A 1.634991 1439A 1.638457 1440A 1.640370 1441A 1.642973 1442A 1.645408 1443A 1.647278 1444A 1.650464 1445A 1.654326 1446A 1.656388 1447A 1.659927 1448A 1.660856 1449A 1.662929 1450A 1.666560 1451A 1.670431 1452A 1.671861 1453A 1.676951 1454A 1.678349 1455A 1.679546 1456A 1.684125 1457A 1.685822 1458A 1.691139 1459A 1.692180 1460A 1.694177 1461A 1.695764 1462A 1.700955 1463A 1.701617 1464A 1.702943 1465A 1.705062 1466A 1.706854 1467A 1.713896 1468A 1.715830 1469A 1.716727 1470A 1.719918 1471A 1.722510 1472A 1.725739 1473A 1.727303 1474A 1.731531 1475A 1.733717 1476A 1.735276 1477A 1.738951 1478A 1.742930 1479A 1.744670 1480A 1.748471 1481A 1.751092 1482A 1.754810 1483A 1.755934 1484A 1.756391 1485A 1.764540 1486A 1.765697 1487A 1.766361 1488A 1.770574 1489A 1.773748 1490A 1.775682 1491A 1.779136 1492A 1.782677 1493A 1.783647 1494A 1.789083 1495A 1.789596 1496A 1.793122 1497A 1.795202 1498A 1.799627 1499A 1.801283 1500A 1.803593 1501A 1.808525 1502A 1.808998 1503A 1.810314 1504A 1.814006 1505A 1.818014 1506A 1.821547 1507A 1.822511 1508A 1.825076 1509A 1.830251 1510A 1.834016 1511A 1.838326 1512A 1.839545 1513A 1.841841 1514A 1.845217 1515A 1.850056 1516A 1.851327 1517A 1.856417 1518A 1.863417 1519A 1.864427 1520A 1.868324 1521A 1.870873 1522A 1.873453 1523A 1.875389 1524A 1.878951 1525A 1.881317 1526A 1.884553 1527A 1.891395 1528A 1.894048 1529A 1.896349 1530A 1.897458 1531A 1.903503 1532A 1.906943 1533A 1.911415 1534A 1.914069 1535A 1.916689 1536A 1.918585 1537A 1.921480 1538A 1.924097 1539A 1.929895 1540A 1.939896 1541A 1.947653 1542A 1.950042 1543A 1.953674 1544A 1.954880 1545A 1.957841 1546A 1.962798 1547A 1.963552 1548A 1.974613 1549A 1.976768 1550A 1.979209 1551A 1.982102 1552A 1.988680 1553A 1.993448 1554A 1.998970 1555A 2.003638 1556A 2.013045 1557A 2.013529 1558A 2.015116 1559A 2.020562 1560A 2.027733 1561A 2.036741 1562A 2.040853 1563A 2.042729 1564A 2.054760 1565A 2.055771 1566A 2.058867 1567A 2.064938 1568A 2.071358 1569A 2.082746 1570A 2.089121 1571A 2.094946 1572A 2.098398 1573A 2.104381 1574A 2.107671 1575A 2.116856 1576A 2.121557 1577A 2.126820 1578A 2.131517 1579A 2.134639 1580A 2.142912 1581A 2.146769 1582A 2.153605 1583A 2.175699 1584A 2.181380 1585A 2.191406 1586A 2.196172 1587A 2.204220 1588A 2.209373 1589A 2.215050 1590A 2.228078 1591A 2.233867 1592A 2.237461 1593A 2.246015 1594A 2.253723 1595A 2.261728 1596A 2.265600 1597A 2.267425 1598A 2.277734 1599A 2.285443 1600A 2.302813 1601A 2.307022 1602A 2.307581 1603A 2.316065 1604A 2.327261 1605A 2.341523 1606A 2.345380 1607A 2.350805 1608A 2.352122 1609A 2.356455 1610A 2.364497 1611A 2.372455 1612A 2.381408 1613A 2.382777 1614A 2.387332 1615A 2.400489 1616A 2.401764 1617A 2.405961 1618A 2.416559 1619A 2.431981 1620A 2.438764 1621A 2.457470 1622A 2.470193 1623A 2.485332 1624A 2.487279 1625A 2.491203 1626A 2.495734 1627A 2.502683 1628A 2.506687 1629A 2.530009 1630A 2.541153 1631A 2.547753 1632A 2.553213 1633A 2.557225 1634A 2.566183 1635A 2.586639 1636A 2.596185 1637A 2.609099 1638A 2.628469 1639A 2.650257 Final Occupation by Irrep: A DOCC [ 580 ] NA [ 580 ] NB [ 580 ] @DF-RHF Final Energy: -8495.52012652636222 => Energetics <= Nuclear Repulsion Energy = 49265.3002719848009292 One-Electron Energy = -110143.4421135533921188 Two-Electron Energy = 52382.6217150422307895 Total Energy = -8495.5201265263604000 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 : -16219.0814871 16193.8058314 -25.2756557 Dipole Y : -12838.1657927 12798.0964853 -40.0693073 Dipole Z : -56102.2757567 56018.0945103 -84.1812464 Magnitude : 96.5965341 ------------------------------------------------------------------------------------ *** tstop() called on mapo-xeon at Wed Apr 2 08:33:00 2025 Module time: user time = 24769.54 seconds = 412.83 minutes system time = 3302.22 seconds = 55.04 minutes total time = 5204 seconds = 86.73 minutes Total time: user time = 24769.54 seconds = 412.83 minutes system time = 3302.22 seconds = 55.04 minutes total time = 5204 seconds = 86.73 minutes Constructing Basis Sets for FISAPT... => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 5, 9-11, 17, 21-22, 27, 31-32, 37, 41-44, 54, 58, 62, 66, 70-71, 77, 81, 85, 89, 93-96, 105, 109-110, 116, 120-126, 128-130, 140, 144, 147, 151-154, 162, 166, 169, 173-174, 179, 183, 187, 191, 195, 198, 202-206, 217, 221-228, 238, 242, 252-265 entry C line 121 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-4, 8, 14-16, 20, 23-26, 30, 34-36, 40, 47-53, 57, 59-61, 63-65, 69, 73-76, 80, 82-84, 86-88, 92, 97-104, 108, 112-115, 119, 131-139, 143, 145-146, 150, 157-161, 165, 167-168, 172, 176-178, 182, 184-186, 188-190, 194, 196-197, 201, 207-216, 220, 230-237, 241, 243-245, 247-248, 250-251, 273-285 entry H line 51 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6, 12-13, 18, 28, 38, 46, 55, 67, 72, 78, 90, 106, 111, 117, 141, 148, 155-156, 163, 170, 180, 192, 199, 218, 229, 239, 246, 249, 270-271 entry O line 221 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 19, 29, 39, 45, 56, 68, 79, 91, 107, 118, 127, 142, 149, 164, 171, 181, 193, 200, 219, 240, 266-269 entry N line 171 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 33, 175 entry S line 593 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 272 entry CL line 667 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (6-31G AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 5, 9-11, 17, 21-22, 27, 31-32, 37, 41-44, 54, 58, 62, 66, 70-71, 77, 81, 85, 89, 93-96, 105, 109-110, 116, 120-126, 128-130, 140, 144, 147, 151-154, 162, 166, 169, 173-174, 179, 183, 187, 191, 195, 198, 202-206, 217, 221-228, 238, 242, 252-265 entry C line 159 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs atoms 2-4, 8, 14-16, 20, 23-26, 30, 34-36, 40, 47-53, 57, 59-61, 63-65, 69, 73-76, 80, 82-84, 86-88, 92, 97-104, 108, 112-115, 119, 131-139, 143, 145-146, 150, 157-161, 165, 167-168, 172, 176-178, 182, 184-186, 188-190, 194, 196-197, 201, 207-216, 220, 230-237, 241, 243-245, 247-248, 250-251, 273-285 entry H line 19 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs atoms 6, 12-13, 18, 28, 38, 46, 55, 67, 72, 78, 90, 106, 111, 117, 141, 148, 155-156, 163, 170, 180, 192, 199, 218, 229, 239, 246, 249, 270-271 entry O line 235 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs atoms 7, 19, 29, 39, 45, 56, 68, 79, 91, 107, 118, 127, 142, 149, 164, 171, 181, 193, 200, 219, 240, 266-269 entry N line 197 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs atoms 33, 175 entry S line 599 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs atoms 272 entry CL line 649 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvdz-ri.gbs => Loading Basis Set <= Name: CC-PVTZ-MINAO Role: ORBITAL Keyword: BASIS atoms 1, 5, 9-11, 17, 21-22, 27, 31-32, 37, 41-44, 54, 58, 62, 66, 70-71, 77, 81, 85, 89, 93-96, 105, 109-110, 116, 120-126, 128-130, 140, 144, 147, 151-154, 162, 166, 169, 173-174, 179, 183, 187, 191, 195, 198, 202-206, 217, 221-228, 238, 242, 252-265 entry C line 119 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs atoms 2-4, 8, 14-16, 20, 23-26, 30, 34-36, 40, 47-53, 57, 59-61, 63-65, 69, 73-76, 80, 82-84, 86-88, 92, 97-104, 108, 112-115, 119, 131-139, 143, 145-146, 150, 157-161, 165, 167-168, 172, 176-178, 182, 184-186, 188-190, 194, 196-197, 201, 207-216, 220, 230-237, 241, 243-245, 247-248, 250-251, 273-285 entry H line 20 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs atoms 6, 12-13, 18, 28, 38, 46, 55, 67, 72, 78, 90, 106, 111, 117, 141, 148, 155-156, 163, 170, 180, 192, 199, 218, 229, 239, 246, 249, 270-271 entry O line 179 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs atoms 7, 19, 29, 39, 45, 56, 68, 79, 91, 107, 118, 127, 142, 149, 164, 171, 181, 193, 200, 219, 240, 266-269 entry N line 149 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs atoms 33, 175 entry S line 604 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs atoms 272 entry CL line 674 file /home/camattelaer/Programs/miniconda3/envs/psi4/share/psi4/basis/cc-pvtz-minao.gbs -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 586.733 [GiB] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 3.5670484982424142E+00 7.836804E+00 @IBO 2: 3.9402335174101490E+00 8.002065E+00 @IBO 3: 4.0957525269940236E+00 3.182670E+00 @IBO 4: 4.1123424094824159E+00 3.113764E-01 @IBO 5: 4.1124777735930831E+00 9.142075E-03 @IBO 6: 4.1124778840224554E+00 6.325445E-04 @IBO 7: 4.1124778865911269E+00 1.699960E-04 @IBO 8: 4.1124778867933465E+00 4.957498E-05 @IBO 9: 4.1124778868114769E+00 1.515644E-05 @IBO 10: 4.1124778868132346E+00 4.769864E-06 @IBO 11: 4.1124778868134140E+00 1.524456E-06 @IBO 12: 4.1124778868134317E+00 4.906261E-07 @IBO 13: 4.1124778868134335E+00 1.582792E-07 @IBO 14: 4.1124778868134326E+00 5.106990E-08 @IBO 15: 4.1124778868134353E+00 1.646485E-08 @IBO 16: 4.1124778868134335E+00 5.302280E-09 @IBO 17: 4.1124778868134344E+00 1.705579E-09 @IBO 18: 4.1124778868134353E+00 5.480654E-10 @IBO 19: 4.1124778868134353E+00 1.759583E-10 @IBO 20: 4.1124778868134353E+00 5.645082E-11 @IBO 21: 4.1124778868134344E+00 1.809973E-11 @IBO 22: 4.1124778868134353E+00 5.800452E-12 @IBO 23: 4.1124778868134344E+00 1.858165E-12 @IBO 24: 4.1124778868134344E+00 5.950214E-13 IBO Localizer 2 converged. ==> Partitioning <== Fragment lookup table: # FRAG # Irrep: 1 1: 1.000000000000000 2: 1.000000000000000 3: 1.000000000000000 4: 1.000000000000000 5: 1.000000000000000 6: 1.000000000000000 7: 1.000000000000000 8: 1.000000000000000 9: 1.000000000000000 10: 1.000000000000000 11: 1.000000000000000 12: 1.000000000000000 13: 1.000000000000000 14: 1.000000000000000 15: 1.000000000000000 16: 1.000000000000000 17: 1.000000000000000 18: 1.000000000000000 19: 1.000000000000000 20: 1.000000000000000 21: 1.000000000000000 22: 1.000000000000000 23: 1.000000000000000 24: 1.000000000000000 25: 1.000000000000000 26: 1.000000000000000 27: 1.000000000000000 28: 1.000000000000000 29: 1.000000000000000 30: 1.000000000000000 31: 1.000000000000000 32: 1.000000000000000 33: 1.000000000000000 34: 1.000000000000000 35: 1.000000000000000 36: 1.000000000000000 37: 1.000000000000000 38: 1.000000000000000 39: 1.000000000000000 40: 1.000000000000000 41: 1.000000000000000 42: 1.000000000000000 43: 1.000000000000000 44: 1.000000000000000 45: 1.000000000000000 46: 1.000000000000000 47: 1.000000000000000 48: 1.000000000000000 49: 1.000000000000000 50: 1.000000000000000 51: 1.000000000000000 52: 1.000000000000000 53: 1.000000000000000 54: 1.000000000000000 55: 1.000000000000000 56: 1.000000000000000 57: 1.000000000000000 58: 1.000000000000000 59: 1.000000000000000 60: 1.000000000000000 61: 1.000000000000000 62: 1.000000000000000 63: 1.000000000000000 64: 1.000000000000000 65: 1.000000000000000 66: 1.000000000000000 67: 1.000000000000000 68: 1.000000000000000 69: 1.000000000000000 70: 1.000000000000000 71: 1.000000000000000 72: 1.000000000000000 73: 1.000000000000000 74: 1.000000000000000 75: 1.000000000000000 76: 1.000000000000000 77: 1.000000000000000 78: 1.000000000000000 79: 1.000000000000000 80: 1.000000000000000 81: 1.000000000000000 82: 1.000000000000000 83: 1.000000000000000 84: 1.000000000000000 85: 1.000000000000000 86: 1.000000000000000 87: 1.000000000000000 88: 1.000000000000000 89: 1.000000000000000 90: 1.000000000000000 91: 1.000000000000000 92: 1.000000000000000 93: 1.000000000000000 94: 1.000000000000000 95: 1.000000000000000 96: 1.000000000000000 97: 1.000000000000000 98: 1.000000000000000 99: 1.000000000000000 100: 1.000000000000000 101: 1.000000000000000 102: 1.000000000000000 103: 1.000000000000000 104: 1.000000000000000 105: 1.000000000000000 106: 1.000000000000000 107: 1.000000000000000 108: 1.000000000000000 109: 1.000000000000000 110: 1.000000000000000 111: 1.000000000000000 112: 1.000000000000000 113: 1.000000000000000 114: 1.000000000000000 115: 1.000000000000000 116: 1.000000000000000 117: 1.000000000000000 118: 1.000000000000000 119: 1.000000000000000 120: 1.000000000000000 121: 1.000000000000000 122: 1.000000000000000 123: 1.000000000000000 124: 1.000000000000000 125: 1.000000000000000 126: 1.000000000000000 127: 1.000000000000000 128: 1.000000000000000 129: 1.000000000000000 130: 1.000000000000000 131: 1.000000000000000 132: 1.000000000000000 133: 1.000000000000000 134: 1.000000000000000 135: 1.000000000000000 136: 1.000000000000000 137: 1.000000000000000 138: 1.000000000000000 139: 1.000000000000000 140: 1.000000000000000 141: 1.000000000000000 142: 1.000000000000000 143: 1.000000000000000 144: 1.000000000000000 145: 1.000000000000000 146: 1.000000000000000 147: 1.000000000000000 148: 1.000000000000000 149: 1.000000000000000 150: 1.000000000000000 151: 1.000000000000000 152: 1.000000000000000 153: 1.000000000000000 154: 1.000000000000000 155: 1.000000000000000 156: 1.000000000000000 157: 1.000000000000000 158: 1.000000000000000 159: 1.000000000000000 160: 1.000000000000000 161: 1.000000000000000 162: 1.000000000000000 163: 1.000000000000000 164: 1.000000000000000 165: 1.000000000000000 166: 1.000000000000000 167: 1.000000000000000 168: 1.000000000000000 169: 1.000000000000000 170: 1.000000000000000 171: 1.000000000000000 172: 1.000000000000000 173: 1.000000000000000 174: 1.000000000000000 175: 1.000000000000000 176: 1.000000000000000 177: 1.000000000000000 178: 1.000000000000000 179: 1.000000000000000 180: 1.000000000000000 181: 1.000000000000000 182: 1.000000000000000 183: 1.000000000000000 184: 1.000000000000000 185: 1.000000000000000 186: 1.000000000000000 187: 1.000000000000000 188: 1.000000000000000 189: 1.000000000000000 190: 1.000000000000000 191: 1.000000000000000 192: 1.000000000000000 193: 1.000000000000000 194: 1.000000000000000 195: 1.000000000000000 196: 1.000000000000000 197: 1.000000000000000 198: 1.000000000000000 199: 1.000000000000000 200: 1.000000000000000 201: 1.000000000000000 202: 1.000000000000000 203: 1.000000000000000 204: 1.000000000000000 205: 1.000000000000000 206: 1.000000000000000 207: 1.000000000000000 208: 1.000000000000000 209: 1.000000000000000 210: 1.000000000000000 211: 1.000000000000000 212: 1.000000000000000 213: 1.000000000000000 214: 1.000000000000000 215: 1.000000000000000 216: 1.000000000000000 217: 1.000000000000000 218: 1.000000000000000 219: 1.000000000000000 220: 1.000000000000000 221: 1.000000000000000 222: 1.000000000000000 223: 1.000000000000000 224: 1.000000000000000 225: 1.000000000000000 226: 1.000000000000000 227: 1.000000000000000 228: 1.000000000000000 229: 1.000000000000000 230: 1.000000000000000 231: 1.000000000000000 232: 1.000000000000000 233: 1.000000000000000 234: 1.000000000000000 235: 1.000000000000000 236: 1.000000000000000 237: 1.000000000000000 238: 1.000000000000000 239: 1.000000000000000 240: 1.000000000000000 241: 1.000000000000000 242: 1.000000000000000 243: 1.000000000000000 244: 1.000000000000000 245: 1.000000000000000 246: 1.000000000000000 247: 1.000000000000000 248: 1.000000000000000 249: 1.000000000000000 250: 1.000000000000000 251: 1.000000000000000 252: 2.000000000000000 253: 2.000000000000000 254: 2.000000000000000 255: 2.000000000000000 256: 2.000000000000000 257: 2.000000000000000 258: 2.000000000000000 259: 2.000000000000000 260: 2.000000000000000 261: 2.000000000000000 262: 2.000000000000000 263: 2.000000000000000 264: 2.000000000000000 265: 2.000000000000000 266: 2.000000000000000 267: 2.000000000000000 268: 2.000000000000000 269: 2.000000000000000 270: 2.000000000000000 271: 2.000000000000000 272: 2.000000000000000 273: 2.000000000000000 274: 2.000000000000000 275: 2.000000000000000 276: 2.000000000000000 277: 2.000000000000000 278: 2.000000000000000 279: 2.000000000000000 280: 2.000000000000000 281: 2.000000000000000 282: 2.000000000000000 283: 2.000000000000000 284: 2.000000000000000 285: 2.000000000000000 => Atomic Partitioning <= Monomer A: 251 atoms Monomer B: 34 atoms Monomer C: 0 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Total Link Bonds = 0 => Link Bond Assignment <= Link Bond Assignment = C => Partition Summary <= Monomer A: -2 charge, 1000 protons, 1002 electrons, 501 docc Monomer B: 0 charge, 158 protons, 158 electrons, 79 docc Monomer C: 0 charge, 0 protons, 0 electrons, 0 docc ==> Overlap Integrals <== ==> Kinetic Integrals <== ==> Nuclear Integrals <== Nuclear Repulsion Tot: 4.9265300271985026E+04 [Eh] ==> Coulomb Integrals <== DFHelper Memory: AOs need 105.635 GiB; user supplied 586.733 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 600814 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 67.2698 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 4866 Number of basis functions: 15728 Number of Cartesian functions: 15728 Spherical Harmonics?: false Max angular momentum: 3 ==> Relaxed SCF Equations <== ==> SCF A: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -7.1310346883059265E+03 -7.131E+03 7.175E-04 Iter 2: -7.1312476074721953E+03 -2.129E-01 3.995E-05 DIIS Iter 3: -7.1312515028130592E+03 -3.895E-03 1.461E-05 DIIS Iter 4: -7.1312518251977162E+03 -3.224E-04 7.936E-06 DIIS Iter 5: -7.1312519132510979E+03 -8.805E-05 1.261E-06 DIIS Iter 6: -7.1312519176880887E+03 -4.437E-06 5.529E-07 DIIS Iter 7: -7.1312519187000144E+03 -1.012E-06 1.862E-07 DIIS Iter 8: -7.1312519188370970E+03 -1.371E-07 8.227E-08 DIIS Iter 9: -7.1312519188604656E+03 -2.337E-08 3.396E-08 DIIS Iter 10: -7.1312519188643946E+03 -3.929E-09 1.165E-08 DIIS Iter 11: -7.1312519188649903E+03 -5.957E-10 4.317E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -7.1312519188649903E+03 [Eh] => Occupied Orbital Energies <= 1 -91.870251 2 -91.865099 3 -20.490933 4 -20.468987 5 -20.464649 6 -20.461152 7 -20.459631 8 -20.458627 9 -20.455357 10 -20.453659 11 -20.446427 12 -20.446399 13 -20.444111 14 -20.443746 15 -20.441517 16 -20.434039 17 -20.433670 18 -20.433020 19 -20.430447 20 -20.428624 21 -20.414928 22 -20.411436 23 -20.398842 24 -20.397110 25 -20.395801 26 -20.391434 27 -20.373721 28 -20.367792 29 -20.352815 30 -20.237302 31 -20.233885 32 -15.526366 33 -15.526084 34 -15.522523 35 -15.519787 36 -15.513874 37 -15.509114 38 -15.500696 39 -15.497159 40 -15.492090 41 -15.490946 42 -15.490265 43 -15.486794 44 -15.481031 45 -15.470312 46 -15.469481 47 -15.466371 48 -15.465064 49 -15.456953 50 -15.440514 51 -15.430987 52 -15.411605 53 -11.306187 54 -11.302310 55 -11.296242 56 -11.294981 57 -11.293657 58 -11.289280 59 -11.282975 60 -11.272818 61 -11.271482 62 -11.271358 63 -11.271301 64 -11.268776 65 -11.265953 66 -11.263920 67 -11.254795 68 -11.249834 69 -11.249579 70 -11.228145 71 -11.221830 72 -11.221442 73 -11.213235 74 -11.208181 75 -11.207141 76 -11.206693 77 -11.206169 78 -11.203371 79 -11.198368 80 -11.196102 81 -11.194850 82 -11.193757 83 -11.190845 84 -11.189180 85 -11.188640 86 -11.188537 87 -11.185974 88 -11.185624 89 -11.182631 90 -11.176868 91 -11.175240 92 -11.173342 93 -11.172216 94 -11.171537 95 -11.169290 96 -11.154583 97 -11.151392 98 -11.150020 99 -11.148283 100 -11.139442 101 -11.135519 102 -11.135406 103 -11.133400 104 -11.130359 105 -11.129160 106 -11.127984 107 -11.127704 108 -11.123299 109 -11.122030 110 -11.121572 111 -11.116328 112 -11.113793 113 -11.113658 114 -11.112252 115 -11.111433 116 -11.096594 117 -11.095225 118 -11.090884 119 -11.089191 120 -11.089186 121 -11.087895 122 -11.081709 123 -11.081456 124 -11.080199 125 -11.078245 126 -11.065245 127 -11.050069 128 -11.042328 129 -11.029330 130 -11.005472 131 -8.892934 132 -8.886012 133 -6.574913 134 -6.571712 135 -6.569364 136 -6.568002 137 -6.564542 138 -6.562008 139 -1.348062 140 -1.342765 141 -1.339283 142 -1.331092 143 -1.329179 144 -1.327408 145 -1.321269 146 -1.319633 147 -1.312023 148 -1.310304 149 -1.308795 150 -1.307973 151 -1.303799 152 -1.300948 153 -1.300773 154 -1.291042 155 -1.289190 156 -1.287892 157 -1.274273 158 -1.272644 159 -1.266922 160 -1.262217 161 -1.250362 162 -1.248835 163 -1.223798 164 -1.183128 165 -1.177991 166 -1.176506 167 -1.173981 168 -1.172735 169 -1.171662 170 -1.168689 171 -1.162982 172 -1.162065 173 -1.161842 174 -1.161470 175 -1.152898 176 -1.148252 177 -1.144767 178 -1.143950 179 -1.138416 180 -1.137201 181 -1.134667 182 -1.123173 183 -1.121736 184 -1.120319 185 -1.096609 186 -1.096357 187 -1.069530 188 -1.047249 189 -1.040730 190 -1.026188 191 -1.025437 192 -1.008212 193 -0.992282 194 -0.987379 195 -0.984775 196 -0.975573 197 -0.972283 198 -0.958546 199 -0.951245 200 -0.950550 201 -0.949117 202 -0.943973 203 -0.938195 204 -0.922038 205 -0.916945 206 -0.915970 207 -0.907019 208 -0.904581 209 -0.902738 210 -0.897048 211 -0.889722 212 -0.883541 213 -0.873771 214 -0.873110 215 -0.872794 216 -0.864972 217 -0.860392 218 -0.856464 219 -0.852821 220 -0.849330 221 -0.836933 222 -0.833773 223 -0.827206 224 -0.825562 225 -0.817966 226 -0.815045 227 -0.802219 228 -0.800845 229 -0.789450 230 -0.781473 231 -0.780378 232 -0.777288 233 -0.775424 234 -0.765822 235 -0.743465 236 -0.739319 237 -0.735202 238 -0.731283 239 -0.729933 240 -0.720800 241 -0.720657 242 -0.718750 243 -0.716270 244 -0.712022 245 -0.706408 246 -0.706084 247 -0.704765 248 -0.702096 249 -0.700799 250 -0.695455 251 -0.693606 252 -0.690342 253 -0.688666 254 -0.684417 255 -0.683921 256 -0.678505 257 -0.669662 258 -0.668885 259 -0.666320 260 -0.665361 261 -0.664755 262 -0.657167 263 -0.652827 264 -0.651541 265 -0.647885 266 -0.645562 267 -0.643743 268 -0.641163 269 -0.637700 270 -0.631862 271 -0.627720 272 -0.626655 273 -0.623306 274 -0.614681 275 -0.613869 276 -0.610744 277 -0.609505 278 -0.604050 279 -0.600237 280 -0.598840 281 -0.596722 282 -0.593831 283 -0.590413 284 -0.589239 285 -0.588619 286 -0.587992 287 -0.586011 288 -0.584970 289 -0.580858 290 -0.578795 291 -0.575870 292 -0.573547 293 -0.572572 294 -0.569779 295 -0.568009 296 -0.566611 297 -0.565723 298 -0.563882 299 -0.561401 300 -0.560198 301 -0.558045 302 -0.555195 303 -0.553460 304 -0.550208 305 -0.547657 306 -0.546437 307 -0.544398 308 -0.542849 309 -0.541978 310 -0.539673 311 -0.537432 312 -0.535518 313 -0.534912 314 -0.532120 315 -0.531652 316 -0.529732 317 -0.529625 318 -0.528307 319 -0.527575 320 -0.527468 321 -0.526491 322 -0.524078 323 -0.523144 324 -0.520754 325 -0.518800 326 -0.517570 327 -0.517040 328 -0.512632 329 -0.510551 330 -0.510242 331 -0.509838 332 -0.508747 333 -0.507047 334 -0.505868 335 -0.504748 336 -0.503664 337 -0.502268 338 -0.501811 339 -0.500016 340 -0.496586 341 -0.495422 342 -0.494961 343 -0.494321 344 -0.493442 345 -0.491380 346 -0.489454 347 -0.487174 348 -0.485413 349 -0.484692 350 -0.483726 351 -0.483002 352 -0.482120 353 -0.481502 354 -0.480028 355 -0.478848 356 -0.478071 357 -0.476381 358 -0.474966 359 -0.474601 360 -0.473061 361 -0.472292 362 -0.469273 363 -0.468679 364 -0.466638 365 -0.464175 366 -0.462916 367 -0.462267 368 -0.460578 369 -0.457046 370 -0.456487 371 -0.455715 372 -0.454376 373 -0.453784 374 -0.453232 375 -0.452413 376 -0.450606 377 -0.450102 378 -0.449164 379 -0.447702 380 -0.446385 381 -0.445302 382 -0.443912 383 -0.441448 384 -0.440369 385 -0.438872 386 -0.438648 387 -0.437513 388 -0.435230 389 -0.434651 390 -0.432884 391 -0.432260 392 -0.431517 393 -0.430246 394 -0.429037 395 -0.428445 396 -0.425951 397 -0.425402 398 -0.424632 399 -0.424142 400 -0.420907 401 -0.419992 402 -0.419276 403 -0.418114 404 -0.416669 405 -0.414149 406 -0.411063 407 -0.408984 408 -0.407304 409 -0.405454 410 -0.403201 411 -0.400386 412 -0.399455 413 -0.396924 414 -0.395349 415 -0.394135 416 -0.392553 417 -0.391546 418 -0.391130 419 -0.387877 420 -0.386700 421 -0.386133 422 -0.384938 423 -0.383355 424 -0.381081 425 -0.377293 426 -0.374209 427 -0.373871 428 -0.370270 429 -0.369849 430 -0.368207 431 -0.360921 432 -0.358863 433 -0.357190 434 -0.355635 435 -0.352799 436 -0.352388 437 -0.351059 438 -0.350342 439 -0.348982 440 -0.345812 441 -0.345477 442 -0.344764 443 -0.343257 444 -0.342026 445 -0.340041 446 -0.339310 447 -0.336230 448 -0.333463 449 -0.332312 450 -0.328990 451 -0.325662 452 -0.325119 453 -0.324232 454 -0.323807 455 -0.322640 456 -0.320574 457 -0.320453 458 -0.319032 459 -0.318127 460 -0.316438 461 -0.314357 462 -0.313236 463 -0.309884 464 -0.309080 465 -0.306604 466 -0.303535 467 -0.302747 468 -0.299644 469 -0.297897 470 -0.296699 471 -0.296037 472 -0.294954 473 -0.291697 474 -0.289540 475 -0.288375 476 -0.287771 477 -0.287517 478 -0.285196 479 -0.281895 480 -0.279407 481 -0.279216 482 -0.271802 483 -0.270126 484 -0.266468 485 -0.265335 486 -0.264057 487 -0.259656 488 -0.258330 489 -0.253870 490 -0.244540 491 -0.239581 492 -0.231042 493 -0.229307 494 -0.223247 495 -0.211111 496 -0.187042 497 -0.154892 498 -0.144413 499 -0.139648 500 -0.126336 501 -0.122037 => Virtual Orbital Energies <= 502 0.183273 503 0.207346 504 0.218562 505 0.229198 506 0.237997 507 0.241836 508 0.244186 509 0.247569 510 0.250650 511 0.254102 512 0.256840 513 0.257723 514 0.259816 515 0.262662 516 0.264996 517 0.267979 518 0.269241 519 0.269648 520 0.272158 521 0.273770 522 0.276542 523 0.277724 524 0.278099 525 0.280807 526 0.285483 527 0.286587 528 0.288844 529 0.289494 530 0.289780 531 0.292128 532 0.294125 533 0.296187 534 0.299835 535 0.302779 536 0.305287 537 0.307153 538 0.310018 539 0.314471 540 0.316117 541 0.317609 542 0.319208 543 0.321094 544 0.321310 545 0.323828 546 0.325388 547 0.327400 548 0.328235 549 0.329052 550 0.330962 551 0.331997 552 0.333322 553 0.338150 554 0.340492 555 0.341722 556 0.344371 557 0.345158 558 0.347537 559 0.348755 560 0.349825 561 0.350981 562 0.352812 563 0.356256 564 0.357919 565 0.360241 566 0.361601 567 0.362349 568 0.363769 569 0.364445 570 0.366771 571 0.369912 572 0.370301 573 0.373145 574 0.374499 575 0.375752 576 0.377662 577 0.379625 578 0.381172 579 0.381472 580 0.384770 581 0.387704 582 0.388863 583 0.389010 584 0.390374 585 0.391576 586 0.394222 587 0.396115 588 0.397507 589 0.398640 590 0.398684 591 0.400599 592 0.402131 593 0.403240 594 0.404410 595 0.405117 596 0.405357 597 0.406093 598 0.407956 599 0.409471 600 0.410126 601 0.410585 602 0.412673 603 0.413726 604 0.414162 605 0.415088 606 0.416713 607 0.418066 608 0.418810 609 0.420181 610 0.420806 611 0.422232 612 0.424459 613 0.425363 614 0.426695 615 0.427615 616 0.428281 617 0.429508 618 0.431420 619 0.432175 620 0.433025 621 0.434677 622 0.435539 623 0.437671 624 0.438843 625 0.440618 626 0.441311 627 0.442507 628 0.444332 629 0.445428 630 0.446639 631 0.450776 632 0.451440 633 0.453246 634 0.453710 635 0.455416 636 0.457393 637 0.459595 638 0.460858 639 0.462168 640 0.462606 641 0.463598 642 0.465302 643 0.467048 644 0.469635 645 0.470439 646 0.470674 647 0.472428 648 0.473288 649 0.474029 650 0.474790 651 0.477172 652 0.477237 653 0.479087 654 0.480294 655 0.482138 656 0.482896 657 0.483680 658 0.486218 659 0.486935 660 0.487890 661 0.488865 662 0.489212 663 0.491996 664 0.492384 665 0.493398 666 0.494483 667 0.496912 668 0.498744 669 0.499075 670 0.500495 671 0.501258 672 0.502954 673 0.504748 674 0.505153 675 0.507146 676 0.508423 677 0.509647 678 0.511272 679 0.512262 680 0.513021 681 0.513510 682 0.516253 683 0.518088 684 0.518711 685 0.519887 686 0.520898 687 0.522903 688 0.523755 689 0.524544 690 0.527776 691 0.530260 692 0.531637 693 0.532667 694 0.534559 695 0.535432 696 0.537290 697 0.540037 698 0.540762 699 0.543321 700 0.544749 701 0.545762 702 0.548586 703 0.549468 704 0.549950 705 0.551838 706 0.553372 707 0.555657 708 0.558213 709 0.559724 710 0.560052 711 0.562618 712 0.563023 713 0.565468 714 0.565996 715 0.567413 716 0.568996 717 0.570274 718 0.572995 719 0.574925 720 0.576951 721 0.577916 722 0.579694 723 0.581340 724 0.583606 725 0.585403 726 0.587203 727 0.588570 728 0.589298 729 0.590956 730 0.592102 731 0.592282 732 0.592998 733 0.595867 734 0.596644 735 0.598125 736 0.600772 737 0.602915 738 0.604892 739 0.606048 740 0.606484 741 0.607552 742 0.609472 743 0.611727 744 0.614320 745 0.615902 746 0.616702 747 0.617610 748 0.621626 749 0.622781 750 0.626188 751 0.626319 752 0.628869 753 0.631262 754 0.632638 755 0.634263 756 0.634609 757 0.639333 758 0.641161 759 0.641935 760 0.642481 761 0.643746 762 0.646620 763 0.650091 764 0.650772 765 0.653000 766 0.655245 767 0.656500 768 0.659045 769 0.661455 770 0.662622 771 0.664464 772 0.666177 773 0.667709 774 0.670344 775 0.672040 776 0.673173 777 0.675713 778 0.677427 779 0.680983 780 0.681327 781 0.682262 782 0.684668 783 0.687043 784 0.690462 785 0.692485 786 0.694109 787 0.696487 788 0.697702 789 0.700162 790 0.703002 791 0.704634 792 0.707247 793 0.708371 794 0.710823 795 0.711548 796 0.714055 797 0.716108 798 0.718729 799 0.721761 800 0.725417 801 0.727928 802 0.730034 803 0.731965 804 0.732517 805 0.735994 806 0.738280 807 0.740296 808 0.741455 809 0.744020 810 0.744381 811 0.747506 812 0.751247 813 0.754152 814 0.756362 815 0.762183 816 0.763819 817 0.767347 818 0.771360 819 0.772804 820 0.776985 821 0.782973 822 0.785019 823 0.786439 824 0.794485 825 0.796222 826 0.800599 827 0.801988 828 0.806150 829 0.808922 830 0.810714 831 0.813839 832 0.815161 833 0.818830 834 0.820409 835 0.821089 836 0.823976 837 0.827392 838 0.829112 839 0.831078 840 0.832631 841 0.833812 842 0.835566 843 0.838756 844 0.843479 845 0.845724 846 0.847504 847 0.848622 848 0.849539 849 0.851528 850 0.852277 851 0.854863 852 0.855114 853 0.858021 854 0.859863 855 0.862197 856 0.863462 857 0.864768 858 0.866635 859 0.867219 860 0.868243 861 0.868681 862 0.872068 863 0.873566 864 0.874016 865 0.875762 866 0.878343 867 0.880168 868 0.880908 869 0.883392 870 0.884273 871 0.885998 872 0.887227 873 0.888770 874 0.890653 875 0.892477 876 0.894795 877 0.895708 878 0.897717 879 0.899677 880 0.900876 881 0.902218 882 0.904176 883 0.905777 884 0.907251 885 0.909811 886 0.912229 887 0.912545 888 0.915293 889 0.916375 890 0.917570 891 0.920141 892 0.920503 893 0.920963 894 0.923731 895 0.924964 896 0.926066 897 0.927714 898 0.928972 899 0.930371 900 0.932005 901 0.933227 902 0.934345 903 0.934859 904 0.936275 905 0.938582 906 0.939841 907 0.940982 908 0.942262 909 0.944195 910 0.944857 911 0.947599 912 0.949297 913 0.951563 914 0.952519 915 0.953827 916 0.954587 917 0.957042 918 0.958353 919 0.959009 920 0.960218 921 0.961123 922 0.963939 923 0.964779 924 0.966928 925 0.968962 926 0.970181 927 0.971729 928 0.972670 929 0.975095 930 0.975997 931 0.977716 932 0.979734 933 0.980960 934 0.982137 935 0.983705 936 0.985606 937 0.987770 938 0.989316 939 0.989861 940 0.990833 941 0.993517 942 0.994892 943 0.996243 944 0.997721 945 0.999067 946 1.000491 947 1.002363 948 1.005103 949 1.005196 950 1.006854 951 1.010391 952 1.011327 953 1.014097 954 1.015126 955 1.015849 956 1.017958 957 1.019670 958 1.021139 959 1.022620 960 1.024428 961 1.025446 962 1.026589 963 1.028676 964 1.030769 965 1.031639 966 1.033280 967 1.034989 968 1.035668 969 1.037655 970 1.038604 971 1.040099 972 1.040613 973 1.041595 974 1.043676 975 1.044728 976 1.045204 977 1.046630 978 1.046992 979 1.048386 980 1.050361 981 1.051465 982 1.053635 983 1.055180 984 1.056437 985 1.058356 986 1.059208 987 1.061236 988 1.063284 989 1.064743 990 1.066283 991 1.067547 992 1.068386 993 1.070099 994 1.071723 995 1.073838 996 1.074519 997 1.074998 998 1.077568 999 1.079211 1000 1.079855 1001 1.081152 1002 1.082417 1003 1.085109 1004 1.086462 1005 1.087116 1006 1.089183 1007 1.089659 1008 1.090936 1009 1.092453 1010 1.095342 1011 1.095871 1012 1.097485 1013 1.099560 1014 1.100563 1015 1.101947 1016 1.103632 1017 1.107045 1018 1.107642 1019 1.109467 1020 1.110767 1021 1.112106 1022 1.113334 1023 1.114689 1024 1.115958 1025 1.116509 1026 1.117385 1027 1.119667 1028 1.120294 1029 1.122185 1030 1.122663 1031 1.124349 1032 1.126224 1033 1.128279 1034 1.128854 1035 1.130671 1036 1.132196 1037 1.133825 1038 1.136302 1039 1.137719 1040 1.138797 1041 1.139664 1042 1.140726 1043 1.141561 1044 1.142349 1045 1.144356 1046 1.147621 1047 1.149286 1048 1.150949 1049 1.152482 1050 1.154104 1051 1.155672 1052 1.157171 1053 1.160209 1054 1.162246 1055 1.164654 1056 1.165620 1057 1.167450 1058 1.167611 1059 1.169986 1060 1.171846 1061 1.172862 1062 1.174948 1063 1.175516 1064 1.181093 1065 1.182168 1066 1.185566 1067 1.186948 1068 1.190126 1069 1.191803 1070 1.194809 1071 1.195894 1072 1.197911 1073 1.198292 1074 1.201136 1075 1.201383 1076 1.203457 1077 1.205917 1078 1.208465 1079 1.210117 1080 1.211321 1081 1.214002 1082 1.214751 1083 1.215745 1084 1.217903 1085 1.220001 1086 1.224160 1087 1.225566 1088 1.225946 1089 1.227087 1090 1.229005 1091 1.230355 1092 1.232891 1093 1.234611 1094 1.235852 1095 1.239563 1096 1.240899 1097 1.242365 1098 1.245392 1099 1.246913 1100 1.247774 1101 1.249242 1102 1.250041 1103 1.251572 1104 1.253131 1105 1.253984 1106 1.254395 1107 1.255837 1108 1.256564 1109 1.257150 1110 1.258391 1111 1.258669 1112 1.260425 1113 1.261625 1114 1.262866 1115 1.264104 1116 1.265785 1117 1.268161 1118 1.269696 1119 1.271365 1120 1.272376 1121 1.274173 1122 1.274430 1123 1.275407 1124 1.277170 1125 1.278783 1126 1.279060 1127 1.280450 1128 1.282411 1129 1.283196 1130 1.284551 1131 1.285171 1132 1.286426 1133 1.287874 1134 1.288475 1135 1.290891 1136 1.291700 1137 1.292672 1138 1.294339 1139 1.296862 1140 1.298409 1141 1.298639 1142 1.299582 1143 1.301488 1144 1.302861 1145 1.303306 1146 1.304549 1147 1.304845 1148 1.305094 1149 1.308277 1150 1.309125 1151 1.310895 1152 1.311068 1153 1.312725 1154 1.315152 1155 1.315410 1156 1.316526 1157 1.317635 1158 1.318347 1159 1.320508 1160 1.320872 1161 1.322240 1162 1.324046 1163 1.324416 1164 1.325833 1165 1.327317 1166 1.328240 1167 1.330286 1168 1.332231 1169 1.332389 1170 1.333888 1171 1.334853 1172 1.336090 1173 1.337922 1174 1.338650 1175 1.340080 1176 1.341287 1177 1.341830 1178 1.343601 1179 1.345041 1180 1.346340 1181 1.349613 1182 1.351118 1183 1.352143 1184 1.353436 1185 1.354832 1186 1.355393 1187 1.357536 1188 1.358263 1189 1.360949 1190 1.362198 1191 1.363616 1192 1.366205 1193 1.366650 1194 1.368017 1195 1.369573 1196 1.369944 1197 1.371187 1198 1.371958 1199 1.374383 1200 1.375302 1201 1.377204 1202 1.377860 1203 1.379481 1204 1.380454 1205 1.382172 1206 1.384478 1207 1.387061 1208 1.389660 1209 1.391596 1210 1.393721 1211 1.394268 1212 1.396015 1213 1.397832 1214 1.397989 1215 1.399403 1216 1.400927 1217 1.402578 1218 1.404132 1219 1.405172 1220 1.407556 1221 1.407929 1222 1.409110 1223 1.411316 1224 1.412754 1225 1.413390 1226 1.414689 1227 1.416737 1228 1.417035 1229 1.420194 1230 1.421184 1231 1.422202 1232 1.423895 1233 1.427683 1234 1.428566 1235 1.429596 1236 1.430503 1237 1.432696 1238 1.434361 1239 1.434855 1240 1.436736 1241 1.437543 1242 1.438521 1243 1.440580 1244 1.441398 1245 1.442778 1246 1.444232 1247 1.445231 1248 1.446476 1249 1.448883 1250 1.451323 1251 1.452617 1252 1.454772 1253 1.456355 1254 1.458844 1255 1.462880 1256 1.465081 1257 1.467407 1258 1.469586 1259 1.471042 1260 1.472098 1261 1.473577 1262 1.475354 1263 1.476811 1264 1.478030 1265 1.478552 1266 1.480461 1267 1.482069 1268 1.483813 1269 1.484696 1270 1.486639 1271 1.487530 1272 1.490167 1273 1.492800 1274 1.493516 1275 1.495797 1276 1.497115 1277 1.498929 1278 1.501897 1279 1.503194 1280 1.505773 1281 1.507365 1282 1.511032 1283 1.512116 1284 1.513233 1285 1.515504 1286 1.516521 1287 1.519348 1288 1.521422 1289 1.521821 1290 1.525007 1291 1.526134 1292 1.526925 1293 1.528650 1294 1.531134 1295 1.533204 1296 1.538389 1297 1.540744 1298 1.543112 1299 1.545009 1300 1.546385 1301 1.548410 1302 1.550980 1303 1.551451 1304 1.553762 1305 1.556103 1306 1.559486 1307 1.561268 1308 1.563508 1309 1.565928 1310 1.566216 1311 1.570415 1312 1.571239 1313 1.572953 1314 1.573476 1315 1.575784 1316 1.578424 1317 1.579296 1318 1.582248 1319 1.583780 1320 1.585488 1321 1.588029 1322 1.588655 1323 1.591823 1324 1.594361 1325 1.594829 1326 1.597314 1327 1.601505 1328 1.602011 1329 1.603774 1330 1.605490 1331 1.607728 1332 1.609750 1333 1.611619 1334 1.614101 1335 1.617505 1336 1.620502 1337 1.622781 1338 1.625700 1339 1.626899 1340 1.628506 1341 1.629958 1342 1.633032 1343 1.637751 1344 1.638960 1345 1.641131 1346 1.643170 1347 1.645847 1348 1.646431 1349 1.647391 1350 1.653987 1351 1.657198 1352 1.661719 1353 1.663981 1354 1.668644 1355 1.669154 1356 1.675380 1357 1.678747 1358 1.682830 1359 1.684692 1360 1.688516 1361 1.691001 1362 1.695325 1363 1.696674 1364 1.698643 1365 1.699936 1366 1.700912 1367 1.701978 1368 1.704553 1369 1.708684 1370 1.712625 1371 1.717820 1372 1.721662 1373 1.722248 1374 1.725789 1375 1.726363 1376 1.730141 1377 1.736925 1378 1.740626 1379 1.744938 1380 1.747847 1381 1.753599 1382 1.756111 1383 1.758275 1384 1.759915 1385 1.764464 1386 1.766585 1387 1.769864 1388 1.773907 1389 1.775117 1390 1.778568 1391 1.781328 1392 1.784619 1393 1.787965 1394 1.790942 1395 1.792866 1396 1.793721 1397 1.797736 1398 1.800487 1399 1.802258 1400 1.805002 1401 1.808300 1402 1.812017 1403 1.818301 1404 1.821961 1405 1.823968 1406 1.827683 1407 1.831524 1408 1.835632 1409 1.840565 1410 1.842901 1411 1.846549 1412 1.848210 1413 1.854862 1414 1.855512 1415 1.857587 1416 1.860963 1417 1.862547 1418 1.865228 1419 1.868905 1420 1.877004 1421 1.878878 1422 1.880135 1423 1.883386 1424 1.890862 1425 1.894466 1426 1.898485 1427 1.902168 1428 1.905064 1429 1.907472 1430 1.911824 1431 1.914152 1432 1.917550 1433 1.920897 1434 1.923009 1435 1.931139 1436 1.938835 1437 1.944494 1438 1.948917 1439 1.952315 1440 1.956416 1441 1.962533 1442 1.970325 1443 1.971826 1444 1.974869 1445 1.976220 1446 1.979311 1447 1.985022 1448 1.991802 1449 1.994987 1450 2.000187 1451 2.011054 1452 2.014818 1453 2.015602 1454 2.022981 1455 2.025023 1456 2.031394 1457 2.036516 1458 2.039623 1459 2.046291 1460 2.048968 1461 2.051222 1462 2.058116 1463 2.060883 1464 2.072166 1465 2.076828 1466 2.078131 1467 2.084150 1468 2.095245 1469 2.099465 1470 2.106185 1471 2.114121 1472 2.117052 1473 2.124456 1474 2.129664 1475 2.132885 1476 2.139774 1477 2.144544 1478 2.146649 1479 2.156582 1480 2.172612 1481 2.176473 1482 2.182146 1483 2.192500 1484 2.198139 1485 2.209815 1486 2.213493 1487 2.217804 1488 2.226508 1489 2.230681 1490 2.237414 1491 2.244063 1492 2.248970 1493 2.252269 1494 2.256103 1495 2.268961 1496 2.272962 1497 2.279154 1498 2.290528 1499 2.292649 1500 2.295740 1501 2.299008 1502 2.308482 1503 2.317016 1504 2.322788 1505 2.332157 1506 2.336990 1507 2.344819 1508 2.348630 1509 2.353814 1510 2.356132 1511 2.365971 1512 2.378108 1513 2.381538 1514 2.383626 1515 2.390155 1516 2.396873 1517 2.404993 1518 2.409147 1519 2.419348 1520 2.432531 1521 2.436372 1522 2.449765 1523 2.459220 1524 2.466374 1525 2.479841 1526 2.488942 1527 2.494931 1528 2.502515 1529 2.509127 1530 2.514499 1531 2.515761 1532 2.527784 1533 2.539095 1534 2.549364 1535 2.557383 1536 2.564798 1537 2.573912 1538 2.585962 1539 2.595482 1540 2.601100 1541 2.611561 1542 2.651619 1543 2.669356 1544 2.699457 1545 2.755755 1546 2.778097 1547 2.811303 1548 2.846744 1549 2.889449 1550 2.928173 1551 2.944408 1552 3.002346 1553 3.010191 1554 3.050435 1555 3.082809 1556 3.089825 1557 3.111742 1558 3.134425 1559 3.151936 1560 3.159481 1561 3.184230 1562 3.217854 1563 3.250181 1564 3.268918 1565 3.285757 1566 3.308448 1567 3.320090 1568 3.325198 1569 3.348892 1570 3.364729 1571 3.367780 1572 3.385396 1573 3.401682 1574 3.416889 1575 3.442282 1576 3.444755 1577 3.477038 1578 3.493327 1579 3.516248 1580 3.538154 1581 3.579870 1582 3.604322 1583 3.662967 1584 3.710958 1585 3.729509 1586 3.774272 1587 3.805599 1588 3.876908 1589 3.893734 1590 3.967913 1591 4.020695 1592 4.047059 1593 4.074981 1594 4.092496 1595 4.126256 1596 4.160068 1597 4.166985 1598 4.270647 1599 4.309632 1600 4.387663 1601 4.418060 1602 4.768994 1603 4.777346 1604 4.837733 1605 4.908090 1606 4.950989 1607 4.980990 1608 4.999658 1609 5.502337 1610 5.602046 1611 5.616393 1612 5.686736 1613 5.902072 1614 6.076688 1615 7.741142 1616 17.981551 1617 18.039663 1618 18.063435 1619 18.121417 1620 18.170943 1621 18.215087 1622 18.246233 1623 18.250037 1624 18.260033 1625 18.345441 1626 18.369102 1627 18.454839 1628 18.477449 1629 18.601465 1630 23.777346 1631 23.943702 1632 23.992250 1633 25.202231 1634 25.204622 1635 25.209134 1636 25.241522 1637 33.378994 1638 33.429751 1639 156.250589 ==> SCF B: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -1.3641161220431447E+03 -1.364E+03 7.578E-04 Iter 2: -1.3643192697367438E+03 -2.031E-01 3.931E-05 DIIS Iter 3: -1.3643232388052011E+03 -3.969E-03 1.332E-05 DIIS Iter 4: -1.3643235777622083E+03 -3.390E-04 7.921E-06 DIIS Iter 5: -1.3643236835031214E+03 -1.057E-04 1.850E-06 DIIS Iter 6: -1.3643236927720773E+03 -9.269E-06 9.401E-07 DIIS Iter 7: -1.3643236969762127E+03 -4.204E-06 3.840E-07 DIIS Iter 8: -1.3643236977855936E+03 -8.094E-07 1.718E-07 DIIS Iter 9: -1.3643236979345616E+03 -1.490E-07 5.513E-08 DIIS Iter 10: -1.3643236979526810E+03 -1.812E-08 2.327E-08 DIIS Iter 11: -1.3643236979558308E+03 -3.150E-09 1.056E-08 DIIS Iter 12: -1.3643236979565011E+03 -6.703E-10 4.272E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -1.3643236979565011E+03 [Eh] => Occupied Orbital Energies <= 1 -104.841350 2 -20.606214 3 -20.553621 4 -15.648357 5 -15.627936 6 -15.624496 7 -15.565985 8 -11.408106 9 -11.403528 10 -11.321910 11 -11.318900 12 -11.316153 13 -11.314109 14 -11.286420 15 -11.283832 16 -11.277550 17 -11.274396 18 -11.273122 19 -11.271573 20 -11.264108 21 -11.261172 22 -10.579894 23 -8.048834 24 -8.044546 25 -8.044227 26 -1.478083 27 -1.373548 28 -1.362106 29 -1.349170 30 -1.254520 31 -1.225315 32 -1.183734 33 -1.169758 34 -1.099980 35 -1.063769 36 -1.042726 37 -1.014996 38 -0.992699 39 -0.969514 40 -0.897568 41 -0.860080 42 -0.857169 43 -0.822604 44 -0.796640 45 -0.786253 46 -0.758740 47 -0.754491 48 -0.718133 49 -0.702419 50 -0.692435 51 -0.678313 52 -0.666697 53 -0.661439 54 -0.643902 55 -0.641820 56 -0.633502 57 -0.630125 58 -0.615902 59 -0.591963 60 -0.586589 61 -0.578889 62 -0.575157 63 -0.559050 64 -0.539122 65 -0.535352 66 -0.528900 67 -0.517027 68 -0.515673 69 -0.507014 70 -0.486933 71 -0.471017 72 -0.466215 73 -0.458246 74 -0.439638 75 -0.430127 76 -0.394222 77 -0.343327 78 -0.324771 79 -0.310726 => Virtual Orbital Energies <= 80 0.039875 81 0.044630 82 0.054684 83 0.062642 84 0.068358 85 0.070611 86 0.074169 87 0.076188 88 0.080413 89 0.085974 90 0.090473 91 0.092237 92 0.098511 93 0.100965 94 0.103081 95 0.104594 96 0.106885 97 0.114045 98 0.117466 99 0.119121 100 0.121802 101 0.123651 102 0.126120 103 0.128172 104 0.128766 105 0.129382 106 0.134167 107 0.135977 108 0.137786 109 0.139983 110 0.142751 111 0.143677 112 0.151354 113 0.151483 114 0.153904 115 0.157761 116 0.158452 117 0.160401 118 0.163081 119 0.163639 120 0.167274 121 0.170540 122 0.174086 123 0.175341 124 0.179475 125 0.179887 126 0.184594 127 0.187134 128 0.189563 129 0.190459 130 0.192151 131 0.192949 132 0.195342 133 0.196423 134 0.201290 135 0.202997 136 0.204056 137 0.205453 138 0.205900 139 0.207121 140 0.210204 141 0.211938 142 0.214618 143 0.216037 144 0.218835 145 0.220584 146 0.223068 147 0.223635 148 0.224646 149 0.226839 150 0.229626 151 0.230058 152 0.232117 153 0.234480 154 0.238053 155 0.241802 156 0.242640 157 0.244114 158 0.245048 159 0.247177 160 0.249341 161 0.251323 162 0.253301 163 0.253925 164 0.255921 165 0.256747 166 0.258163 167 0.259584 168 0.262113 169 0.263702 170 0.264597 171 0.265256 172 0.267177 173 0.268432 174 0.272156 175 0.273847 176 0.274253 177 0.276099 178 0.278313 179 0.278942 180 0.283147 181 0.284253 182 0.284757 183 0.287420 184 0.289873 185 0.291463 186 0.292588 187 0.294321 188 0.295567 189 0.295771 190 0.297566 191 0.298363 192 0.301674 193 0.303899 194 0.304554 195 0.306010 196 0.306375 197 0.307903 198 0.309180 199 0.309915 200 0.313077 201 0.313948 202 0.315408 203 0.316222 204 0.317587 205 0.319549 206 0.320234 207 0.322298 208 0.322751 209 0.323559 210 0.324859 211 0.326172 212 0.327057 213 0.328211 214 0.329592 215 0.331999 216 0.334607 217 0.335429 218 0.335866 219 0.337877 220 0.338237 221 0.338750 222 0.341475 223 0.342340 224 0.344290 225 0.344947 226 0.345969 227 0.347620 228 0.350151 229 0.352095 230 0.353125 231 0.353611 232 0.354538 233 0.356832 234 0.358390 235 0.359246 236 0.360848 237 0.363883 238 0.364890 239 0.365672 240 0.369412 241 0.369742 242 0.371018 243 0.372614 244 0.375186 245 0.376110 246 0.376448 247 0.378158 248 0.380303 249 0.382599 250 0.383238 251 0.384117 252 0.387917 253 0.390102 254 0.390494 255 0.391365 256 0.393540 257 0.395310 258 0.396300 259 0.398128 260 0.401024 261 0.402293 262 0.402603 263 0.405069 264 0.407421 265 0.409922 266 0.410716 267 0.412712 268 0.415804 269 0.416969 270 0.418305 271 0.419576 272 0.420010 273 0.421699 274 0.422871 275 0.424704 276 0.425809 277 0.426874 278 0.427954 279 0.430196 280 0.431399 281 0.432022 282 0.433193 283 0.434976 284 0.435820 285 0.437726 286 0.438211 287 0.442951 288 0.443935 289 0.444503 290 0.446697 291 0.449960 292 0.450502 293 0.451237 294 0.454584 295 0.456982 296 0.457459 297 0.458823 298 0.459688 299 0.460380 300 0.462321 301 0.463134 302 0.464361 303 0.466271 304 0.467526 305 0.468448 306 0.469314 307 0.470268 308 0.472280 309 0.474459 310 0.474926 311 0.476496 312 0.478765 313 0.480414 314 0.482345 315 0.483399 316 0.485223 317 0.488687 318 0.488734 319 0.490310 320 0.491727 321 0.492186 322 0.495117 323 0.495357 324 0.497209 325 0.500019 326 0.500487 327 0.502420 328 0.504347 329 0.505158 330 0.506980 331 0.509693 332 0.510030 333 0.512282 334 0.513215 335 0.514040 336 0.517493 337 0.521449 338 0.522222 339 0.523748 340 0.524459 341 0.526502 342 0.528296 343 0.528636 344 0.529995 345 0.531238 346 0.533222 347 0.535130 348 0.535880 349 0.536474 350 0.538090 351 0.540862 352 0.542098 353 0.544141 354 0.545665 355 0.547240 356 0.549849 357 0.551414 358 0.551865 359 0.554267 360 0.555048 361 0.557840 362 0.558322 363 0.560052 364 0.562512 365 0.565204 366 0.566181 367 0.567389 368 0.568462 369 0.569434 370 0.571338 371 0.571616 372 0.573960 373 0.574812 374 0.576436 375 0.578169 376 0.578809 377 0.580231 378 0.581811 379 0.584008 380 0.585412 381 0.585653 382 0.586760 383 0.587252 384 0.589468 385 0.590790 386 0.591149 387 0.593565 388 0.595225 389 0.596769 390 0.597298 391 0.600424 392 0.601255 393 0.602549 394 0.603967 395 0.605134 396 0.606793 397 0.607213 398 0.608059 399 0.611437 400 0.613566 401 0.614693 402 0.615218 403 0.615941 404 0.616900 405 0.618044 406 0.619840 407 0.620596 408 0.621928 409 0.622583 410 0.624793 411 0.626797 412 0.627868 413 0.629297 414 0.629798 415 0.630964 416 0.631969 417 0.633279 418 0.634694 419 0.636543 420 0.637059 421 0.638396 422 0.639988 423 0.641073 424 0.642310 425 0.644980 426 0.645253 427 0.646507 428 0.649294 429 0.650702 430 0.651590 431 0.652884 432 0.654524 433 0.655398 434 0.656378 435 0.657226 436 0.657643 437 0.659757 438 0.661987 439 0.664122 440 0.666508 441 0.667238 442 0.668253 443 0.669314 444 0.670596 445 0.671736 446 0.673312 447 0.674073 448 0.676522 449 0.677920 450 0.679577 451 0.680527 452 0.680986 453 0.682686 454 0.683496 455 0.685196 456 0.686038 457 0.689076 458 0.690392 459 0.692420 460 0.693463 461 0.695211 462 0.696193 463 0.697737 464 0.699356 465 0.700330 466 0.701658 467 0.702543 468 0.704006 469 0.706298 470 0.707497 471 0.708210 472 0.710018 473 0.711516 474 0.712841 475 0.714053 476 0.715472 477 0.717441 478 0.717934 479 0.720015 480 0.720420 481 0.723285 482 0.724365 483 0.725592 484 0.727238 485 0.727771 486 0.730903 487 0.731163 488 0.732024 489 0.734699 490 0.737472 491 0.738932 492 0.739487 493 0.739972 494 0.740927 495 0.743401 496 0.744350 497 0.744839 498 0.747191 499 0.749423 500 0.750793 501 0.751859 502 0.752048 503 0.753447 504 0.754716 505 0.758033 506 0.759661 507 0.760894 508 0.761736 509 0.764000 510 0.764746 511 0.766339 512 0.767166 513 0.767754 514 0.770319 515 0.771638 516 0.772218 517 0.773400 518 0.775655 519 0.777529 520 0.778627 521 0.779536 522 0.781378 523 0.781786 524 0.784523 525 0.784917 526 0.785627 527 0.787494 528 0.789482 529 0.790465 530 0.792114 531 0.793594 532 0.796773 533 0.798455 534 0.798793 535 0.800864 536 0.801596 537 0.802108 538 0.805674 539 0.806298 540 0.807728 541 0.808513 542 0.809125 543 0.810391 544 0.812844 545 0.814997 546 0.816202 547 0.817017 548 0.819434 549 0.821844 550 0.823926 551 0.825744 552 0.826919 553 0.829745 554 0.831410 555 0.833511 556 0.834884 557 0.836574 558 0.839079 559 0.839752 560 0.841075 561 0.843249 562 0.844677 563 0.845829 564 0.846772 565 0.847733 566 0.849441 567 0.852038 568 0.856118 569 0.857082 570 0.857503 571 0.858698 572 0.860108 573 0.864159 574 0.864295 575 0.866320 576 0.867494 577 0.867614 578 0.870445 579 0.870665 580 0.872026 581 0.872560 582 0.873354 583 0.874190 584 0.876743 585 0.878003 586 0.878954 587 0.882016 588 0.885459 589 0.885971 590 0.886195 591 0.887026 592 0.889693 593 0.891193 594 0.893177 595 0.894924 596 0.895824 597 0.896858 598 0.900799 599 0.902616 600 0.903799 601 0.907138 602 0.907847 603 0.911563 604 0.912157 605 0.913075 606 0.914549 607 0.915932 608 0.919481 609 0.922566 610 0.923549 611 0.926847 612 0.927413 613 0.929132 614 0.931790 615 0.933807 616 0.935055 617 0.936813 618 0.938001 619 0.938249 620 0.940096 621 0.941594 622 0.943217 623 0.944313 624 0.946705 625 0.949640 626 0.951041 627 0.951429 628 0.953458 629 0.955952 630 0.956337 631 0.959443 632 0.961819 633 0.963381 634 0.964732 635 0.967394 636 0.969817 637 0.970521 638 0.971802 639 0.973572 640 0.974981 641 0.976337 642 0.978175 643 0.980999 644 0.982786 645 0.983255 646 0.987096 647 0.988274 648 0.989469 649 0.993378 650 0.993876 651 0.995427 652 0.997317 653 1.000181 654 1.001816 655 1.002744 656 1.003614 657 1.005476 658 1.006300 659 1.007397 660 1.009292 661 1.011072 662 1.012969 663 1.015093 664 1.018585 665 1.019992 666 1.021156 667 1.022642 668 1.024595 669 1.026061 670 1.028411 671 1.031190 672 1.033177 673 1.035231 674 1.036907 675 1.040229 676 1.041965 677 1.043134 678 1.044192 679 1.044672 680 1.048945 681 1.049860 682 1.052620 683 1.054308 684 1.055633 685 1.058015 686 1.059147 687 1.061334 688 1.062266 689 1.063316 690 1.064446 691 1.065112 692 1.067376 693 1.069234 694 1.070905 695 1.071379 696 1.072179 697 1.073287 698 1.075485 699 1.078268 700 1.079106 701 1.079681 702 1.080377 703 1.082600 704 1.084532 705 1.086155 706 1.088254 707 1.091033 708 1.093155 709 1.093266 710 1.095404 711 1.097833 712 1.098618 713 1.100303 714 1.101958 715 1.103754 716 1.105310 717 1.107621 718 1.109390 719 1.112586 720 1.113345 721 1.115437 722 1.117309 723 1.118782 724 1.122092 725 1.122586 726 1.125766 727 1.126848 728 1.128737 729 1.129715 730 1.131487 731 1.136098 732 1.138612 733 1.140040 734 1.140977 735 1.142389 736 1.144682 737 1.146875 738 1.147555 739 1.148747 740 1.152291 741 1.155153 742 1.156631 743 1.158731 744 1.160496 745 1.162185 746 1.163751 747 1.166095 748 1.168231 749 1.170968 750 1.174135 751 1.176061 752 1.177340 753 1.179404 754 1.181440 755 1.184735 756 1.184882 757 1.187432 758 1.188545 759 1.192967 760 1.194282 761 1.195795 762 1.195936 763 1.199513 764 1.199700 765 1.202171 766 1.204949 767 1.209634 768 1.210948 769 1.212281 770 1.216698 771 1.218953 772 1.220247 773 1.222169 774 1.226135 775 1.227757 776 1.229900 777 1.231854 778 1.234185 779 1.237502 780 1.239626 781 1.243702 782 1.246771 783 1.249367 784 1.253038 785 1.254474 786 1.259560 787 1.260973 788 1.264832 789 1.268770 790 1.272384 791 1.274236 792 1.275485 793 1.277147 794 1.281911 795 1.286637 796 1.288278 797 1.293849 798 1.296977 799 1.298581 800 1.300388 801 1.308294 802 1.310038 803 1.313769 804 1.317384 805 1.321440 806 1.322178 807 1.329068 808 1.330740 809 1.337612 810 1.341061 811 1.343207 812 1.352090 813 1.358276 814 1.361338 815 1.363527 816 1.370270 817 1.378413 818 1.381425 819 1.387730 820 1.390062 821 1.391825 822 1.395446 823 1.398996 824 1.404899 825 1.413245 826 1.416974 827 1.420503 828 1.423778 829 1.428325 830 1.441646 831 1.444922 832 1.449673 833 1.461442 834 1.471111 835 1.481984 836 1.485635 837 1.498395 838 1.504419 839 1.509183 840 1.525660 841 1.528451 842 1.536387 843 1.551972 844 1.560922 845 1.579643 846 1.591118 847 1.601411 848 1.622890 849 1.633758 850 1.642591 851 1.646859 852 1.652712 853 1.656321 854 1.659358 855 1.663179 856 1.677551 857 1.690536 858 1.695608 859 1.702322 860 1.705439 861 1.711128 862 1.718396 863 1.719822 864 1.725899 865 1.729852 866 1.734711 867 1.740666 868 1.746969 869 1.752370 870 1.758850 871 1.766578 872 1.768246 873 1.779400 874 1.782069 875 1.788335 876 1.795795 877 1.801737 878 1.807085 879 1.809838 880 1.814506 881 1.820974 882 1.827027 883 1.841608 884 1.846372 885 1.857856 886 1.869665 887 1.874068 888 1.891718 889 1.903543 890 1.913142 891 1.914416 892 1.916399 893 1.922707 894 1.924697 895 1.938953 896 1.945818 897 1.948038 898 1.980284 899 1.984314 900 1.987462 901 1.993525 902 1.998102 903 2.001880 904 2.002638 905 2.004212 906 2.005477 907 2.010603 908 2.011522 909 2.017714 910 2.021148 911 2.021459 912 2.024114 913 2.029463 914 2.032464 915 2.036357 916 2.040906 917 2.043167 918 2.044738 919 2.049534 920 2.053433 921 2.054253 922 2.058532 923 2.060104 924 2.070135 925 2.072054 926 2.075084 927 2.077887 928 2.079431 929 2.082703 930 2.085138 931 2.088744 932 2.089702 933 2.102322 934 2.107086 935 2.114076 936 2.118238 937 2.123327 938 2.128138 939 2.135571 940 2.138929 941 2.141332 942 2.146091 943 2.150948 944 2.153432 945 2.157381 946 2.161628 947 2.163838 948 2.169153 949 2.172193 950 2.175624 951 2.179650 952 2.180310 953 2.188953 954 2.191578 955 2.195650 956 2.200434 957 2.203580 958 2.207578 959 2.211776 960 2.213740 961 2.216651 962 2.221416 963 2.222753 964 2.232537 965 2.235936 966 2.237989 967 2.242983 968 2.247068 969 2.249088 970 2.257591 971 2.262330 972 2.276328 973 2.282095 974 2.285989 975 2.287712 976 2.292118 977 2.294253 978 2.297281 979 2.300499 980 2.306692 981 2.307995 982 2.320855 983 2.324965 984 2.325731 985 2.330422 986 2.338596 987 2.345315 988 2.352791 989 2.356995 990 2.360443 991 2.364926 992 2.368449 993 2.371486 994 2.380612 995 2.381805 996 2.385183 997 2.391761 998 2.399817 999 2.403347 1000 2.407436 1001 2.417476 1002 2.423217 1003 2.429143 1004 2.430262 1005 2.440033 1006 2.444705 1007 2.446561 1008 2.452987 1009 2.460458 1010 2.463042 1011 2.468707 1012 2.472436 1013 2.481084 1014 2.485875 1015 2.492918 1016 2.496772 1017 2.498259 1018 2.501153 1019 2.504937 1020 2.508908 1021 2.513312 1022 2.518421 1023 2.519552 1024 2.523498 1025 2.527223 1026 2.528999 1027 2.532130 1028 2.535646 1029 2.541480 1030 2.547180 1031 2.547951 1032 2.553981 1033 2.556991 1034 2.558427 1035 2.568931 1036 2.571425 1037 2.575367 1038 2.579703 1039 2.585460 1040 2.585970 1041 2.588701 1042 2.594752 1043 2.595464 1044 2.599375 1045 2.614111 1046 2.617300 1047 2.626697 1048 2.629981 1049 2.635444 1050 2.641432 1051 2.645902 1052 2.649689 1053 2.655018 1054 2.658622 1055 2.662333 1056 2.667830 1057 2.673654 1058 2.675832 1059 2.683411 1060 2.690187 1061 2.694952 1062 2.699876 1063 2.707796 1064 2.709819 1065 2.717985 1066 2.718151 1067 2.724526 1068 2.727366 1069 2.740479 1070 2.741762 1071 2.749463 1072 2.751139 1073 2.761697 1074 2.764136 1075 2.769825 1076 2.775930 1077 2.784297 1078 2.787700 1079 2.804332 1080 2.808245 1081 2.812604 1082 2.815845 1083 2.828502 1084 2.832206 1085 2.834935 1086 2.840596 1087 2.843601 1088 2.846290 1089 2.852875 1090 2.857282 1091 2.862156 1092 2.865857 1093 2.873381 1094 2.873651 1095 2.880984 1096 2.882130 1097 2.888047 1098 2.893525 1099 2.899773 1100 2.907244 1101 2.912008 1102 2.916625 1103 2.920570 1104 2.923637 1105 2.925336 1106 2.929058 1107 2.930944 1108 2.937323 1109 2.938336 1110 2.943210 1111 2.952332 1112 2.954372 1113 2.954657 1114 2.963349 1115 2.965393 1116 2.967237 1117 2.969569 1118 2.976399 1119 2.982200 1120 2.983137 1121 2.985537 1122 2.989038 1123 2.993818 1124 2.994860 1125 3.000769 1126 3.003552 1127 3.005324 1128 3.013430 1129 3.016727 1130 3.020260 1131 3.025562 1132 3.027922 1133 3.030178 1134 3.036613 1135 3.039388 1136 3.039977 1137 3.044566 1138 3.046092 1139 3.052540 1140 3.059427 1141 3.062471 1142 3.067503 1143 3.073123 1144 3.082707 1145 3.084284 1146 3.088559 1147 3.092394 1148 3.094893 1149 3.101418 1150 3.104182 1151 3.105461 1152 3.110782 1153 3.111709 1154 3.116981 1155 3.119684 1156 3.122229 1157 3.129193 1158 3.132560 1159 3.133309 1160 3.136735 1161 3.139824 1162 3.142362 1163 3.144380 1164 3.149786 1165 3.154834 1166 3.161004 1167 3.162068 1168 3.164111 1169 3.167631 1170 3.171204 1171 3.174171 1172 3.176871 1173 3.178401 1174 3.182481 1175 3.184791 1176 3.186553 1177 3.191712 1178 3.195271 1179 3.196420 1180 3.199165 1181 3.203786 1182 3.207776 1183 3.210339 1184 3.212266 1185 3.216762 1186 3.219864 1187 3.221953 1188 3.227124 1189 3.231104 1190 3.232472 1191 3.234225 1192 3.235335 1193 3.239025 1194 3.243223 1195 3.244279 1196 3.245213 1197 3.251505 1198 3.253945 1199 3.259090 1200 3.260616 1201 3.263210 1202 3.271915 1203 3.272923 1204 3.282840 1205 3.284152 1206 3.285699 1207 3.287554 1208 3.289422 1209 3.289628 1210 3.291425 1211 3.293685 1212 3.294995 1213 3.296078 1214 3.297787 1215 3.299842 1216 3.301035 1217 3.304265 1218 3.308245 1219 3.310810 1220 3.313444 1221 3.317312 1222 3.319715 1223 3.324148 1224 3.326855 1225 3.330632 1226 3.331926 1227 3.334673 1228 3.337397 1229 3.338773 1230 3.339301 1231 3.345687 1232 3.348357 1233 3.352831 1234 3.356153 1235 3.358892 1236 3.359762 1237 3.363148 1238 3.363511 1239 3.365476 1240 3.369692 1241 3.373941 1242 3.376548 1243 3.380545 1244 3.383049 1245 3.384113 1246 3.385398 1247 3.390264 1248 3.390948 1249 3.392150 1250 3.396822 1251 3.399470 1252 3.401770 1253 3.403098 1254 3.404223 1255 3.407000 1256 3.411073 1257 3.412784 1258 3.417051 1259 3.420196 1260 3.421475 1261 3.424192 1262 3.428793 1263 3.429875 1264 3.434714 1265 3.443123 1266 3.443793 1267 3.445039 1268 3.450361 1269 3.453283 1270 3.457402 1271 3.458738 1272 3.459473 1273 3.465583 1274 3.471587 1275 3.472432 1276 3.475934 1277 3.479451 1278 3.486427 1279 3.487747 1280 3.490028 1281 3.493278 1282 3.495918 1283 3.498603 1284 3.500674 1285 3.504232 1286 3.507215 1287 3.512401 1288 3.515874 1289 3.520412 1290 3.524936 1291 3.530552 1292 3.534193 1293 3.537363 1294 3.540536 1295 3.543132 1296 3.548067 1297 3.550764 1298 3.552150 1299 3.556584 1300 3.560129 1301 3.561459 1302 3.565192 1303 3.569854 1304 3.577472 1305 3.580165 1306 3.583161 1307 3.586635 1308 3.587839 1309 3.598182 1310 3.598766 1311 3.602185 1312 3.610782 1313 3.614458 1314 3.619354 1315 3.624280 1316 3.632758 1317 3.634252 1318 3.637721 1319 3.641214 1320 3.650519 1321 3.658189 1322 3.659701 1323 3.665598 1324 3.668607 1325 3.674071 1326 3.682561 1327 3.687097 1328 3.695844 1329 3.701762 1330 3.707682 1331 3.714074 1332 3.715462 1333 3.720488 1334 3.730186 1335 3.737578 1336 3.754975 1337 3.768468 1338 3.793238 1339 3.822620 1340 3.830230 1341 3.836679 1342 3.847287 1343 3.855977 1344 3.862570 1345 3.881747 1346 3.885068 1347 3.966954 1348 3.978406 1349 4.003503 1350 4.058397 1351 4.073134 1352 4.081122 1353 4.090470 1354 4.101142 1355 4.106998 1356 4.120541 1357 4.125178 1358 4.127038 1359 4.136873 1360 4.138413 1361 4.143827 1362 4.151314 1363 4.168657 1364 4.169355 1365 4.172316 1366 4.198801 1367 4.238010 1368 4.243137 1369 4.245676 1370 4.280170 1371 4.284412 1372 4.312908 1373 4.400547 1374 4.492077 1375 4.518786 1376 4.528085 1377 4.533194 1378 4.534954 1379 4.542743 1380 4.570031 1381 4.575151 1382 4.582217 1383 4.583927 1384 4.585693 1385 4.590055 1386 4.591722 1387 4.596546 1388 4.598862 1389 4.601027 1390 4.602092 1391 4.604509 1392 4.609493 1393 4.610768 1394 4.614267 1395 4.624807 1396 4.632538 1397 4.639694 1398 4.647768 1399 4.668116 1400 4.673741 1401 4.677226 1402 4.680380 1403 4.691692 1404 4.694898 1405 4.700713 1406 4.710300 1407 4.731143 1408 4.733903 1409 4.749924 1410 4.757312 1411 4.775709 1412 4.818406 1413 4.835200 1414 4.870760 1415 5.264261 1416 5.293172 1417 5.296719 1418 5.316718 1419 5.328230 1420 5.329057 1421 5.334095 1422 5.336279 1423 5.337504 1424 5.345013 1425 5.347020 1426 5.349831 1427 5.353945 1428 5.362784 1429 5.365850 1430 5.370290 1431 5.374032 1432 5.380726 1433 5.386888 1434 5.393113 1435 5.397044 1436 5.407246 1437 5.413954 1438 5.416586 1439 5.419306 1440 5.421361 1441 5.436650 1442 5.441317 1443 5.447854 1444 5.449587 1445 5.450483 1446 5.453390 1447 5.457567 1448 5.460431 1449 5.462882 1450 5.465412 1451 5.473066 1452 5.476106 1453 5.479584 1454 5.483895 1455 5.495031 1456 5.499589 1457 5.514126 1458 5.517835 1459 5.519479 1460 5.527432 1461 5.540205 1462 5.547494 1463 5.548431 1464 5.553709 1465 5.557340 1466 5.560161 1467 5.564154 1468 5.565714 1469 5.569793 1470 5.570937 1471 5.572113 1472 5.579249 1473 5.581254 1474 5.586388 1475 5.587504 1476 5.588163 1477 5.589722 1478 5.600121 1479 5.608677 1480 5.611225 1481 5.630918 1482 5.650194 1483 5.653079 1484 5.656043 1485 5.667680 1486 5.676496 1487 5.685294 1488 5.700133 1489 5.715222 1490 5.725392 1491 5.762350 1492 5.784508 1493 5.796347 1494 5.804246 1495 5.863764 1496 5.881310 1497 5.882886 1498 5.900774 1499 5.938455 1500 5.984428 1501 6.017491 1502 6.456208 1503 6.498790 1504 17.850466 1505 17.860360 1506 17.913781 1507 17.944589 1508 17.952263 1509 17.961092 1510 17.961274 1511 17.963048 1512 17.968826 1513 17.972754 1514 17.981483 1515 17.981583 1516 17.986813 1517 17.988773 1518 17.993652 1519 17.997138 1520 18.004643 1521 18.011680 1522 18.021207 1523 18.023241 1524 18.025899 1525 18.027933 1526 18.028155 1527 18.032465 1528 18.032748 1529 18.037916 1530 18.038439 1531 18.042212 1532 18.043586 1533 18.049878 1534 18.068945 1535 18.071923 1536 18.093144 1537 18.109681 1538 18.111996 1539 18.116588 1540 18.119056 1541 18.120641 1542 18.122849 1543 18.124933 1544 18.125108 1545 18.127804 1546 18.129998 1547 18.132372 1548 18.133316 1549 18.137165 1550 18.157875 1551 18.178427 1552 18.198247 1553 18.215657 1554 18.222420 1555 18.222961 1556 18.223883 1557 18.227301 1558 18.229554 1559 18.233479 1560 18.233778 1561 18.238987 1562 18.240316 1563 18.241757 1564 18.243335 1565 18.244962 1566 18.247777 1567 18.261751 1568 18.276517 1569 18.281222 1570 18.282826 1571 18.283734 1572 18.285896 1573 18.300059 1574 18.314794 1575 18.323136 1576 18.333449 1577 18.339573 1578 18.340198 1579 18.356446 1580 18.465632 1581 18.467658 1582 19.908658 1583 19.979353 1584 20.031388 1585 20.097072 1586 20.218460 1587 20.336339 1588 25.074180 1589 25.076932 1590 25.077821 1591 25.078848 1592 25.079017 1593 25.079083 1594 25.081142 1595 25.081482 1596 25.082012 1597 25.082438 1598 25.082663 1599 25.083405 1600 25.083575 1601 25.087034 1602 25.087763 1603 25.088572 1604 25.091011 1605 25.093462 1606 25.099174 1607 25.100147 1608 25.104751 1609 33.253986 1610 33.263814 1611 33.264335 1612 33.268993 1613 33.274355 1614 33.276211 1615 33.288980 1616 33.295718 1617 33.296399 1618 33.296759 1619 33.301263 1620 33.304855 1621 33.305573 1622 33.305705 1623 33.306060 1624 33.306758 1625 33.307122 1626 33.307263 1627 33.307408 1628 33.311000 1629 33.312768 1630 33.313072 1631 33.316342 1632 33.316690 1633 33.317699 1634 33.320574 1635 33.320889 1636 33.326322 1637 33.330456 1638 137.295996 1639 137.356343 ==> Frozen Core <== ------------------ Range A B ------------------ nbf 1639 1639 nmo 1639 1639 nocc 501 79 nvir 1138 1560 nfocc 138 25 naocc 363 54 navir 1138 1560 nfvir 0 0 ------------------ ==> Unification <== ==> Nuclear Integrals <== Nuclear Repulsion Tot: 4.9265300271985026E+04 [Eh] ==> Unification (part 2) <== ==> Frozen Core <== ------------------ Range A B ------------------ nbf 1639 1639 nmo 1639 1639 nocc 501 79 nvir 1138 1560 nfocc 138 25 naocc 363 54 navir 1138 1560 nfvir 0 0 ------------------ ==> dHF <== Trace of D_AC: 501.000000 Trace of D_BC: 79.000000 Trace of D_A: 501.000000 Trace of D_B: 79.000000 Trace of D_C: 0.000000 E ABC(HF) = -8.4955201265263622E+03 [Eh] E AC(0) = -7.1312519188649894E+03 [Eh] E BC(0) = -1.3643236979565008E+03 [Eh] E A(0) = -7.1312519188649894E+03 [Eh] E B(0) = -1.3643236979565008E+03 [Eh] E AC(HF) = -7.1310346883059246E+03 [Eh] E BC(HF) = -1.3641161220431450E+03 [Eh] E AB(HF) = -8.4955201265263167E+03 [Eh] E A(HF) = -7.1310346883059246E+03 [Eh] E B(HF) = -1.3641161220431450E+03 [Eh] E C = 0.0000000000000000E+00 [Eh] E HF = 5.5490295128038269E-02 [Eh] ==> Electrostatics <== Elst10,r = -0.069789854981 [Eh] ==> Exchange <== Exch10(S^2) [MCBS] = 0.146122886036 [Eh] Exch10(S^2) (1) = 0.050221237249 [Eh] Exch10(S^2) (2) = 0.051391025405 [Eh] Exch10(S^2) (3) = 0.044510623382 [Eh] Exch10(S^2) [DCBS] = 0.146122886036 [Eh] Exch10(S^2) = 0.146122886036 [Eh] Exch10 = 0.146218235178 [Eh] ==> Induction <== Ind20,u (A<-B) = -0.024233591154 [Eh] Ind20,u (B<-A) = -0.025061935359 [Eh] Ind20,u = -0.049295526513 [Eh] Exch-Ind20,u (A<-B) = 0.018969893611 [Eh] Exch-Ind20,u (B<-A) = 0.019523035048 [Eh] Exch-Ind20,u = 0.038492928658 [Eh] ==> CPHF Iterations <== Maxiter = 100 Convergence = 1.000E-08 ----------------------------------------- Iter Monomer A Monomer B Time [s] ----------------------------------------- 1 1.764E-01 1.949E-01 370 2 7.321E-02 7.873E-02 756 3 1.693E-02 2.066E-02 1128 4 8.019E-03 1.261E-02 1497 5 2.229E-03 4.206E-03 1867 6 1.041E-03 2.130E-03 2241 7 3.636E-04 6.916E-04 2599 8 1.643E-04 3.602E-04 2957 9 5.996E-05 1.463E-04 3319 10 2.456E-05 7.403E-05 3684 11 8.594E-06 1.930E-05 4048 12 3.635E-06 8.829E-06 4419 13 1.739E-06 3.321E-06 4783 14 5.681E-07 1.547E-06 5164 15 2.494E-07 6.615E-07 5538 16 8.713E-08 3.191E-07 5924 17 4.542E-08 1.310E-07 6339 18 1.702E-08 6.178E-08 6748 19 7.861E-09* 2.589E-08 7111 20 7.861E-09* 1.045E-08 7170 21 7.861E-09* 2.711E-09* 7230 ----------------------------------------- Ind20,r (A<-B) = -0.028802691144 [Eh] Ind20,r (B<-A) = -0.030672361635 [Eh] Ind20,r = -0.059475052779 [Eh] Exch-Ind20,r (A<-B) = 0.023482668094 [Eh] Exch-Ind20,r (B<-A) = 0.024470623295 [Eh] Exch-Ind20,r = 0.047953291389 [Eh] ==> F-SAPT Localization (IBO) <== Local Orbitals for Monomer A: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 3.4261692489718549E+00 6.787448E+00 @IBO 2: 3.7789539339534515E+00 7.881312E+00 @IBO 3: 3.9454386777645230E+00 2.961851E+00 @IBO 4: 3.9622302363323350E+00 3.378912E-01 @IBO 5: 3.9624406962742409E+00 1.301121E-02 @IBO 6: 3.9624408875904811E+00 1.908879E-04 @IBO 7: 3.9624408877290125E+00 2.804521E-05 @IBO 8: 3.9624408877343820E+00 6.773821E-06 @IBO 9: 3.9624408877346955E+00 1.646171E-06 @IBO 10: 3.9624408877347159E+00 3.967035E-07 @IBO 11: 3.9624408877347146E+00 9.487581E-08 @IBO 12: 3.9624408877347168E+00 2.255247E-08 @IBO 13: 3.9624408877347146E+00 5.335370E-09 @IBO 14: 3.9624408877347155E+00 1.257538E-09 @IBO 15: 3.9624408877347155E+00 2.955352E-10 @IBO 16: 3.9624408877347150E+00 6.929290E-11 @IBO 17: 3.9624408877347150E+00 1.621648E-11 @IBO 18: 3.9624408877347155E+00 3.789257E-12 @IBO 19: 3.9624408877347150E+00 8.842156E-13 IBO Localizer 2 converged. Local Orbitals for Monomer B: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 2.2430976256006927E+00 3.135174E+00 @IBO 2: 2.4350180733566593E+00 2.277373E+00 @IBO 3: 2.4968926569031069E+00 8.558628E-01 @IBO 4: 2.5028808737061263E+00 6.656231E-02 @IBO 5: 2.5029230894322287E+00 2.591777E-03 @IBO 6: 2.5029232078764290E+00 4.575325E-04 @IBO 7: 2.5029232127123850E+00 1.051642E-04 @IBO 8: 2.5029232129818055E+00 2.513854E-05 @IBO 9: 2.5029232129977759E+00 6.130715E-06 @IBO 10: 2.5029232129987551E+00 1.516110E-06 @IBO 11: 2.5029232129988159E+00 3.793201E-07 @IBO 12: 2.5029232129988199E+00 9.587945E-08 @IBO 13: 2.5029232129988199E+00 2.445485E-08 @IBO 14: 2.5029232129988204E+00 6.286015E-09 @IBO 15: 2.5029232129988204E+00 1.626237E-09 @IBO 16: 2.5029232129988204E+00 4.228888E-10 @IBO 17: 2.5029232129988204E+00 1.104030E-10 @IBO 18: 2.5029232129988204E+00 2.890628E-11 @IBO 19: 2.5029232129988204E+00 7.583684E-12 @IBO 20: 2.5029232129988199E+00 1.992227E-12 @IBO 21: 2.5029232129988204E+00 5.237253E-13 IBO Localizer 2 converged. ==> F-SAPT Electrostatics <== DFHelper Memory: AOs need 317.394 GiB; user supplied 586.733 GiB. Using in-core AOs. ==> DFHelper <== NBF: 1639 NAux: 15728 Schwarz Cutoff: 1E-12 Mask sparsity (%): 67 DFH Avail. Memory [GiB]: 586.733 OpenMP threads: 8 Algorithm: DIRECT_iaQ AO Core: True MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 10 Elst10,r = -0.069789717494 [Eh] ==> F-SAPT Exchange <== Exch10(S^2) = 0.146121726540 [Eh] Scaling F-SAPT Exch10(S^2) by 1.001E+00 to match Exch10 ==> F-SAPT Induction <== Ind20,u (A<-B) = -0.024233590830 [Eh] Ind20,u (B<-A) = -0.025061937874 [Eh] Ind20,u = -0.049295528704 [Eh] Exch-Ind20,u (A<-B) = 0.018969888204 [Eh] Exch-Ind20,u (B<-A) = 0.019523039443 [Eh] Exch-Ind20,u = 0.038492927647 [Eh] Scaling for delta HF = 1.817E+00 Scaling for response (A<-B) = 1.011E+00 Scaling for response (B<-A) = 1.120E+00 Scaling for total (A<-B) = 1.837E+00 Scaling for total (B<-A) = 2.035E+00 ==> F-SAPT Dispersion <== DFHelper Memory: AOs need 242.979 GiB; user supplied 586.619 GiB. Using in-core AOs. ==> DFHelper <== NBF: 1639 NAux: 12048 Schwarz Cutoff: 1E-12 Mask sparsity (%): 67 DFH Avail. Memory [GiB]: 586.619 OpenMP threads: 8 Algorithm: DIRECT_iaQ AO Core: True MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 10 78750000000 doubles - 35909004 overhead leaves 78714090996 for dispersion Processing a single (r,s) pair requires 20096064 doubles 1138 values of r processed in 1 blocks of 1138 1560 values of s processed in 1 blocks of 1560