----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d 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, and A. Jiang 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: Saturday, 26 November 2022 02:24PM Process ID: 14851 Host: dmc34.asc.edu PSIDATADIR: /opt/asn/apps/psi4_1.5.0/share/psi4 Memory: 500.0 MiB Threads: 16 ==> Input File <== -------------------------------------------------------------------------- memory 15 gb set basis jun-cc-pVDZ molecule { 0 1 C 9.65400000 20.00400000 3.15900000 H 10.61800000 20.05800000 3.32200000 C 9.52800000 21.65300000 1.44100000 H 10.48500000 21.86200000 1.42200000 O 9.13900000 21.24300000 2.73900000 C 9.33000000 18.88600000 2.17400000 H 8.35200000 18.78800000 2.13000000 O 9.88300000 17.64900000 2.61600000 H 9.69900000 17.59500000 3.57900000 C 9.83300000 19.25400000 0.79400000 H 10.80700000 19.35500000 0.82300000 O 9.49400000 18.19500000 -0.08400000 H 9.64600000 18.52300000 -0.99800000 C 9.19100000 20.58300000 0.38900000 H 8.22200000 20.48400000 0.30000000 O 9.76600000 21.07100000 -0.83700000 H 9.79700000 20.33500000 -1.50000000 C 8.68900000 22.93700000 1.16800000 H 7.80000000 22.68700000 0.87900000 H 8.60800000 23.44900000 1.98900000 O 9.29800000 23.74400000 0.17600000 H 9.00900000 24.66900000 0.33800000 C 9.05600000 20.73700000 8.34900000 H 8.09200000 20.68400000 8.51200000 C 9.18200000 19.08800000 6.63100000 H 8.22500000 18.88000000 6.61200000 O 9.57100000 19.49900000 7.92900000 C 9.38100000 21.85500000 7.36400000 H 10.35800000 21.95300000 7.32000000 O 8.82700000 23.09200000 7.80600000 H 9.01200000 23.14700000 8.76900000 C 8.87800000 21.48700000 5.98400000 H 7.90400000 21.38700000 6.01300000 O 9.21600000 22.54600000 5.10600000 H 9.06400000 22.21800000 4.19200000 C 9.51900000 20.15900000 5.57900000 H 10.48800000 20.25700000 5.49000000 O 8.94400000 19.67000000 4.35300000 C 10.02100000 17.80400000 6.35800000 H 10.91000000 18.05400000 6.06900000 H 10.10200000 17.29200000 7.17900000 O 9.41200000 16.99700000 5.36600000 H 9.70200000 16.07200000 5.52800000 C 9.65400000 20.00400000 13.53900000 H 10.61800000 20.05800000 13.70200000 C 9.52800000 21.65300000 11.82100000 H 10.48500000 21.86200000 11.80200000 O 9.13900000 21.24300000 13.11900000 C 9.33000000 18.88600000 12.55400000 H 8.35200000 18.78800000 12.51000000 O 9.88300000 17.64900000 12.99600000 H 9.69900000 17.59500000 13.95900000 C 9.83300000 19.25400000 11.17400000 H 10.80700000 19.35500000 11.20300000 O 9.49400000 18.19500000 10.29600000 H 9.64600000 18.52300000 9.38200000 C 9.19100000 20.58300000 10.76900000 H 8.22200000 20.48400000 10.68000000 O 9.76600000 21.07100000 9.54300000 C 8.68900000 22.93700000 11.54800000 H 7.80000000 22.68700000 11.25900000 H 8.60800000 23.44900000 12.36900000 O 9.29800000 23.74400000 10.55600000 H 9.00900000 24.66900000 10.71800000 C 9.05600000 20.73700000 18.72900000 H 8.09200000 20.68400000 18.89200000 O 9.68800000 20.95100000 19.94800000 H 10.57700000 21.15500000 19.75300000 C 9.18200000 19.08800000 17.01100000 H 8.22500000 18.88000000 16.99200000 O 9.57100000 19.49900000 18.30900000 C 9.38100000 21.85500000 17.74400000 H 10.35800000 21.95300000 17.70000000 O 8.82700000 23.09200000 18.18600000 H 9.01200000 23.14700000 19.14900000 C 8.87800000 21.48700000 16.36400000 H 7.90400000 21.38700000 16.39300000 O 9.21600000 22.54600000 15.48600000 H 9.06400000 22.21800000 14.57200000 C 9.51900000 20.15900000 15.95900000 H 10.48800000 20.25700000 15.87000000 O 8.94400000 19.67000000 14.73300000 C 10.02100000 17.80400000 16.73800000 H 10.91000000 18.05400000 16.44900000 H 10.10200000 17.29200000 17.55900000 O 9.41200000 16.99700000 15.74600000 H 9.70200000 16.07200000 15.90800000 -- 0 1 C 8.72500000 28.15200000 3.15900000 H 9.69000000 28.20600000 3.32200000 C 8.60000000 29.80200000 1.44100000 H 9.55700000 30.01000000 1.42200000 O 8.21100000 29.39100000 2.73900000 C 8.40100000 27.03400000 2.17400000 H 7.42400000 26.93700000 2.13000000 O 8.95500000 25.79700000 2.61600000 H 8.77000000 25.74300000 3.57900000 C 8.90400000 27.40300000 0.79400000 H 9.87800000 27.50300000 0.82300000 O 8.56600000 26.34300000 -0.08400000 H 8.71800000 26.67200000 -0.99800000 C 8.26200000 28.73100000 0.38900000 H 7.29400000 28.63200000 0.30000000 O 8.83700000 29.22000000 -0.83700000 H 8.86900000 28.48400000 -1.50000000 C 7.76100000 31.08600000 1.16800000 H 6.87100000 30.83600000 0.87900000 H 7.68000000 31.59700000 1.98900000 O 8.36900000 31.89200000 0.17600000 H 8.08000000 32.81700000 0.33800000 C 8.12800000 28.88600000 8.34900000 H 7.16300000 28.83200000 8.51200000 C 8.25400000 27.23600000 6.63100000 H 7.29700000 27.02800000 6.61200000 O 8.64300000 27.64700000 7.92900000 C 8.45200000 30.00400000 7.36400000 H 9.43000000 30.10100000 7.32000000 O 7.89900000 31.24100000 7.80600000 H 8.08300000 31.29500000 8.76900000 C 7.94900000 29.63500000 5.98400000 H 6.97500000 29.53500000 6.01300000 O 8.28800000 30.69500000 5.10600000 H 8.13500000 30.36600000 4.19200000 C 8.59100000 28.30700000 5.57900000 H 9.56000000 28.40600000 5.49000000 O 8.01600000 27.81800000 4.35300000 C 9.09300000 25.95200000 6.35800000 H 9.98200000 26.20200000 6.06900000 H 9.17400000 25.44100000 7.17900000 O 8.48400000 25.14600000 5.36600000 H 8.77300000 24.22100000 5.52800000 C 8.72500000 28.15200000 13.53900000 H 9.69000000 28.20600000 13.70200000 C 8.60000000 29.80200000 11.82100000 H 9.55700000 30.01000000 11.80200000 O 8.21100000 29.39100000 13.11900000 C 8.40100000 27.03400000 12.55400000 H 7.42400000 26.93700000 12.51000000 O 8.95500000 25.79700000 12.99600000 H 8.77000000 25.74300000 13.95900000 C 8.90400000 27.40300000 11.17400000 H 9.87800000 27.50300000 11.20300000 O 8.56600000 26.34300000 10.29600000 H 8.71800000 26.67200000 9.38200000 C 8.26200000 28.73100000 10.76900000 H 7.29400000 28.63200000 10.68000000 O 8.83700000 29.22000000 9.54300000 C 7.76100000 31.08600000 11.54800000 H 6.87100000 30.83600000 11.25900000 H 7.68000000 31.59700000 12.36900000 O 8.36900000 31.89200000 10.55600000 H 8.08000000 32.81700000 10.71800000 C 8.12800000 28.88600000 18.72900000 H 7.16300000 28.83200000 18.89200000 O 8.76000000 29.10100000 19.94800000 H 9.64900000 29.30500000 19.75300000 C 8.25400000 27.23600000 17.01100000 H 7.29700000 27.02800000 16.99200000 O 8.64300000 27.64700000 18.30900000 C 8.45200000 30.00400000 17.74400000 H 9.43000000 30.10100000 17.70000000 O 7.89900000 31.24100000 18.18600000 H 8.08300000 31.29500000 19.14900000 C 7.94900000 29.63500000 16.36400000 H 6.97500000 29.53500000 16.39300000 O 8.28800000 30.69500000 15.48600000 H 8.13500000 30.36600000 14.57200000 C 8.59100000 28.30700000 15.95900000 H 9.56000000 28.40600000 15.87000000 O 8.01600000 27.81800000 14.73300000 C 9.09300000 25.95200000 16.73800000 H 9.98200000 26.20200000 16.44900000 H 9.17400000 25.44100000 17.55900000 O 8.48400000 25.14600000 15.74600000 H 8.77300000 24.22100000 15.90800000 } energy('sapt0') -------------------------------------------------------------------------- Memory set to 13.970 GiB by Python driver. Scratch directory: /scratch-local/aubtxe.4x415inPSI4.897707/ => Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 164 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 36 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 232 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs => Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 164 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 36 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 232 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 164 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 36 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 232 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.752576574184 -4.455887508602 -6.105632940986 12.000000000000 H 1.716576574184 -4.401887508602 -5.942632940986 1.007825032230 C 0.626576574184 -2.806887508602 -7.823632940986 12.000000000000 H 1.583576574184 -2.597887508602 -7.842632940986 1.007825032230 O 0.237576574184 -3.216887508602 -6.525632940986 15.994914619570 C 0.428576574184 -5.573887508602 -7.090632940986 12.000000000000 H -0.549423425816 -5.671887508602 -7.134632940986 1.007825032230 O 0.981576574184 -6.810887508602 -6.648632940986 15.994914619570 H 0.797576574184 -6.864887508602 -5.685632940986 1.007825032230 C 0.931576574184 -5.205887508602 -8.470632940986 12.000000000000 H 1.905576574184 -5.104887508602 -8.441632940986 1.007825032230 O 0.592576574184 -6.264887508602 -9.348632940986 15.994914619570 H 0.744576574184 -5.936887508602 -10.262632940986 1.007825032230 C 0.289576574184 -3.876887508602 -8.875632940986 12.000000000000 H -0.679423425816 -3.975887508602 -8.964632940986 1.007825032230 O 0.864576574184 -3.388887508602 -10.101632940986 15.994914619570 H 0.895576574184 -4.124887508602 -10.764632940986 1.007825032230 C -0.212423425816 -1.522887508602 -8.096632940986 12.000000000000 H -1.101423425816 -1.772887508602 -8.385632940986 1.007825032230 H -0.293423425816 -1.010887508602 -7.275632940986 1.007825032230 O 0.396576574184 -0.715887508602 -9.088632940986 15.994914619570 H 0.107576574184 0.209112491398 -8.926632940986 1.007825032230 C 0.154576574184 -3.722887508602 -0.915632940986 12.000000000000 H -0.809423425816 -3.775887508602 -0.752632940986 1.007825032230 C 0.280576574184 -5.371887508602 -2.633632940986 12.000000000000 H -0.676423425816 -5.579887508602 -2.652632940986 1.007825032230 O 0.669576574184 -4.960887508602 -1.335632940986 15.994914619570 C 0.479576574184 -2.604887508602 -1.900632940986 12.000000000000 H 1.456576574184 -2.506887508602 -1.944632940986 1.007825032230 O -0.074423425816 -1.367887508602 -1.458632940986 15.994914619570 H 0.110576574184 -1.312887508602 -0.495632940986 1.007825032230 C -0.023423425816 -2.972887508602 -3.280632940986 12.000000000000 H -0.997423425816 -3.072887508602 -3.251632940986 1.007825032230 O 0.314576574184 -1.913887508602 -4.158632940986 15.994914619570 H 0.162576574184 -2.241887508602 -5.072632940986 1.007825032230 C 0.617576574184 -4.300887508602 -3.685632940986 12.000000000000 H 1.586576574184 -4.202887508602 -3.774632940986 1.007825032230 O 0.042576574184 -4.789887508602 -4.911632940986 15.994914619570 C 1.119576574184 -6.655887508602 -2.906632940986 12.000000000000 H 2.008576574184 -6.405887508602 -3.195632940986 1.007825032230 H 1.200576574184 -7.167887508602 -2.085632940986 1.007825032230 O 0.510576574184 -7.462887508602 -3.898632940986 15.994914619570 H 0.800576574184 -8.387887508602 -3.736632940986 1.007825032230 C 0.752576574184 -4.455887508602 4.274367059014 12.000000000000 H 1.716576574184 -4.401887508602 4.437367059014 1.007825032230 C 0.626576574184 -2.806887508602 2.556367059014 12.000000000000 H 1.583576574184 -2.597887508602 2.537367059014 1.007825032230 O 0.237576574184 -3.216887508602 3.854367059014 15.994914619570 C 0.428576574184 -5.573887508602 3.289367059014 12.000000000000 H -0.549423425816 -5.671887508602 3.245367059014 1.007825032230 O 0.981576574184 -6.810887508602 3.731367059014 15.994914619570 H 0.797576574184 -6.864887508602 4.694367059014 1.007825032230 C 0.931576574184 -5.205887508602 1.909367059014 12.000000000000 H 1.905576574184 -5.104887508602 1.938367059014 1.007825032230 O 0.592576574184 -6.264887508602 1.031367059014 15.994914619570 H 0.744576574184 -5.936887508602 0.117367059014 1.007825032230 C 0.289576574184 -3.876887508602 1.504367059014 12.000000000000 H -0.679423425816 -3.975887508602 1.415367059014 1.007825032230 O 0.864576574184 -3.388887508602 0.278367059014 15.994914619570 C -0.212423425816 -1.522887508602 2.283367059014 12.000000000000 H -1.101423425816 -1.772887508602 1.994367059014 1.007825032230 H -0.293423425816 -1.010887508602 3.104367059014 1.007825032230 O 0.396576574184 -0.715887508602 1.291367059014 15.994914619570 H 0.107576574184 0.209112491398 1.453367059014 1.007825032230 C 0.154576574184 -3.722887508602 9.464367059014 12.000000000000 H -0.809423425816 -3.775887508602 9.627367059014 1.007825032230 O 0.786576574184 -3.508887508602 10.683367059014 15.994914619570 H 1.675576574184 -3.304887508602 10.488367059014 1.007825032230 C 0.280576574184 -5.371887508602 7.746367059014 12.000000000000 H -0.676423425816 -5.579887508602 7.727367059014 1.007825032230 O 0.669576574184 -4.960887508602 9.044367059014 15.994914619570 C 0.479576574184 -2.604887508602 8.479367059014 12.000000000000 H 1.456576574184 -2.506887508602 8.435367059014 1.007825032230 O -0.074423425816 -1.367887508602 8.921367059014 15.994914619570 H 0.110576574184 -1.312887508602 9.884367059014 1.007825032230 C -0.023423425816 -2.972887508602 7.099367059014 12.000000000000 H -0.997423425816 -3.072887508602 7.128367059014 1.007825032230 O 0.314576574184 -1.913887508602 6.221367059014 15.994914619570 H 0.162576574184 -2.241887508602 5.307367059014 1.007825032230 C 0.617576574184 -4.300887508602 6.694367059014 12.000000000000 H 1.586576574184 -4.202887508602 6.605367059014 1.007825032230 O 0.042576574184 -4.789887508602 5.468367059014 15.994914619570 C 1.119576574184 -6.655887508602 7.473367059014 12.000000000000 H 2.008576574184 -6.405887508602 7.184367059014 1.007825032230 H 1.200576574184 -7.167887508602 8.294367059014 1.007825032230 O 0.510576574184 -7.462887508602 6.481367059014 15.994914619570 H 0.800576574184 -8.387887508602 6.643367059014 1.007825032230 C -0.176423425816 3.692112491398 -6.105632940986 12.000000000000 H 0.788576574184 3.746112491398 -5.942632940986 1.007825032230 C -0.301423425816 5.342112491398 -7.823632940986 12.000000000000 H 0.655576574184 5.550112491398 -7.842632940986 1.007825032230 O -0.690423425816 4.931112491398 -6.525632940986 15.994914619570 C -0.500423425816 2.574112491398 -7.090632940986 12.000000000000 H -1.477423425816 2.477112491398 -7.134632940986 1.007825032230 O 0.053576574184 1.337112491398 -6.648632940986 15.994914619570 H -0.131423425816 1.283112491398 -5.685632940986 1.007825032230 C 0.002576574184 2.943112491398 -8.470632940986 12.000000000000 H 0.976576574184 3.043112491398 -8.441632940986 1.007825032230 O -0.335423425816 1.883112491398 -9.348632940986 15.994914619570 H -0.183423425816 2.212112491398 -10.262632940986 1.007825032230 C -0.639423425816 4.271112491398 -8.875632940986 12.000000000000 H -1.607423425816 4.172112491398 -8.964632940986 1.007825032230 O -0.064423425816 4.760112491398 -10.101632940986 15.994914619570 H -0.032423425816 4.024112491398 -10.764632940986 1.007825032230 C -1.140423425816 6.626112491398 -8.096632940986 12.000000000000 H -2.030423425816 6.376112491398 -8.385632940986 1.007825032230 H -1.221423425816 7.137112491398 -7.275632940986 1.007825032230 O -0.532423425816 7.432112491398 -9.088632940986 15.994914619570 H -0.821423425816 8.357112491398 -8.926632940986 1.007825032230 C -0.773423425816 4.426112491398 -0.915632940986 12.000000000000 H -1.738423425816 4.372112491398 -0.752632940986 1.007825032230 C -0.647423425816 2.776112491398 -2.633632940986 12.000000000000 H -1.604423425816 2.568112491398 -2.652632940986 1.007825032230 O -0.258423425816 3.187112491398 -1.335632940986 15.994914619570 C -0.449423425816 5.544112491398 -1.900632940986 12.000000000000 H 0.528576574184 5.641112491398 -1.944632940986 1.007825032230 O -1.002423425816 6.781112491398 -1.458632940986 15.994914619570 H -0.818423425816 6.835112491398 -0.495632940986 1.007825032230 C -0.952423425816 5.175112491398 -3.280632940986 12.000000000000 H -1.926423425816 5.075112491398 -3.251632940986 1.007825032230 O -0.613423425816 6.235112491398 -4.158632940986 15.994914619570 H -0.766423425816 5.906112491398 -5.072632940986 1.007825032230 C -0.310423425816 3.847112491398 -3.685632940986 12.000000000000 H 0.658576574184 3.946112491398 -3.774632940986 1.007825032230 O -0.885423425816 3.358112491398 -4.911632940986 15.994914619570 C 0.191576574184 1.492112491398 -2.906632940986 12.000000000000 H 1.080576574184 1.742112491398 -3.195632940986 1.007825032230 H 0.272576574184 0.981112491398 -2.085632940986 1.007825032230 O -0.417423425816 0.686112491398 -3.898632940986 15.994914619570 H -0.128423425816 -0.238887508602 -3.736632940986 1.007825032230 C -0.176423425816 3.692112491398 4.274367059014 12.000000000000 H 0.788576574184 3.746112491398 4.437367059014 1.007825032230 C -0.301423425816 5.342112491398 2.556367059014 12.000000000000 H 0.655576574184 5.550112491398 2.537367059014 1.007825032230 O -0.690423425816 4.931112491398 3.854367059014 15.994914619570 C -0.500423425816 2.574112491398 3.289367059014 12.000000000000 H -1.477423425816 2.477112491398 3.245367059014 1.007825032230 O 0.053576574184 1.337112491398 3.731367059014 15.994914619570 H -0.131423425816 1.283112491398 4.694367059014 1.007825032230 C 0.002576574184 2.943112491398 1.909367059014 12.000000000000 H 0.976576574184 3.043112491398 1.938367059014 1.007825032230 O -0.335423425816 1.883112491398 1.031367059014 15.994914619570 H -0.183423425816 2.212112491398 0.117367059014 1.007825032230 C -0.639423425816 4.271112491398 1.504367059014 12.000000000000 H -1.607423425816 4.172112491398 1.415367059014 1.007825032230 O -0.064423425816 4.760112491398 0.278367059014 15.994914619570 C -1.140423425816 6.626112491398 2.283367059014 12.000000000000 H -2.030423425816 6.376112491398 1.994367059014 1.007825032230 H -1.221423425816 7.137112491398 3.104367059014 1.007825032230 O -0.532423425816 7.432112491398 1.291367059014 15.994914619570 H -0.821423425816 8.357112491398 1.453367059014 1.007825032230 C -0.773423425816 4.426112491398 9.464367059014 12.000000000000 H -1.738423425816 4.372112491398 9.627367059014 1.007825032230 O -0.141423425816 4.641112491398 10.683367059014 15.994914619570 H 0.747576574184 4.845112491398 10.488367059014 1.007825032230 C -0.647423425816 2.776112491398 7.746367059014 12.000000000000 H -1.604423425816 2.568112491398 7.727367059014 1.007825032230 O -0.258423425816 3.187112491398 9.044367059014 15.994914619570 C -0.449423425816 5.544112491398 8.479367059014 12.000000000000 H 0.528576574184 5.641112491398 8.435367059014 1.007825032230 O -1.002423425816 6.781112491398 8.921367059014 15.994914619570 H -0.818423425816 6.835112491398 9.884367059014 1.007825032230 C -0.952423425816 5.175112491398 7.099367059014 12.000000000000 H -1.926423425816 5.075112491398 7.128367059014 1.007825032230 O -0.613423425816 6.235112491398 6.221367059014 15.994914619570 H -0.766423425816 5.906112491398 5.307367059014 1.007825032230 C -0.310423425816 3.847112491398 6.694367059014 12.000000000000 H 0.658576574184 3.946112491398 6.605367059014 1.007825032230 O -0.885423425816 3.358112491398 5.468367059014 15.994914619570 C 0.191576574184 1.492112491398 7.473367059014 12.000000000000 H 1.080576574184 1.742112491398 7.184367059014 1.007825032230 H 0.272576574184 0.981112491398 8.294367059014 1.007825032230 O -0.417423425816 0.686112491398 6.481367059014 15.994914619570 H -0.128423425816 -0.238887508602 6.643367059014 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00062 B = 0.00034 C = 0.00022 [cm^-1] Rotational constants: A = 18.46733 B = 10.07564 C = 6.54986 [MHz] Nuclear repulsion = 19035.414504263815616 Charge = 0 Multiplicity = 1 Electrons = 708 Nalpha = 354 Nbeta = 354 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 972 Number of basis functions: 2040 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 146 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 70 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 258 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 10728 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 3186 Number of basis functions: 9042 Number of Cartesian functions: 10290 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 4.1661131110E-06. Reciprocal condition number of the overlap matrix is 2.4982609133E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 2040 2040 ------------------------- Total 2040 2040 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -5014.01020876534585 -5.01401e+03 0.00000e+00 @DF-RHF iter 1: -5008.24261073566777 5.76760e+00 1.01653e-03 DIIS @DF-RHF iter 2: -5010.10344972052189 -1.86084e+00 4.90749e-04 DIIS @DF-RHF iter 3: -5010.47637615092299 -3.72926e-01 1.16074e-04 DIIS @DF-RHF iter 4: -5010.50824999755150 -3.18738e-02 3.01733e-05 DIIS @DF-RHF iter 5: -5010.51031827216593 -2.06827e-03 7.10209e-06 DIIS @DF-RHF iter 6: -5010.51047420469877 -1.55933e-04 2.42203e-06 DIIS @DF-RHF iter 7: -5010.51049345347747 -1.92488e-05 8.12869e-07 DIIS @DF-RHF iter 8: -5010.51049584461816 -2.39114e-06 2.32436e-07 DIIS @DF-RHF iter 9: -5010.51049607238474 -2.27767e-07 7.05523e-08 DIIS @DF-RHF iter 10: -5010.51049608979883 -1.74141e-08 1.88508e-08 DIIS @DF-RHF iter 11: -5010.51049609118127 -1.38243e-09 7.04197e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.610913 2A -20.610323 3A -20.607259 4A -20.604455 5A -20.602851 6A -20.602416 7A -20.602402 8A -20.600029 9A -20.599994 10A -20.597827 11A -20.597732 12A -20.597585 13A -20.597019 14A -20.596475 15A -20.594782 16A -20.594680 17A -20.594662 18A -20.593593 19A -20.591516 20A -20.591280 21A -20.584272 22A -20.581965 23A -20.580160 24A -20.577022 25A -20.576711 26A -20.573560 27A -20.572677 28A -20.570564 29A -20.567693 30A -20.561656 31A -20.559828 32A -20.557960 33A -20.553110 34A -20.550809 35A -20.550622 36A -20.549504 37A -20.548758 38A -20.547745 39A -20.547235 40A -20.544449 41A -20.543864 42A -20.517724 43A -11.357548 44A -11.357246 45A -11.356787 46A -11.356114 47A -11.354661 48A -11.352058 49A -11.350956 50A -11.337073 51A -11.310470 52A -11.310097 53A -11.309609 54A -11.307782 55A -11.304858 56A -11.303722 57A -11.303564 58A -11.300739 59A -11.299947 60A -11.297204 61A -11.295903 62A -11.294639 63A -11.293539 64A -11.291796 65A -11.291672 66A -11.290767 67A -11.288871 68A -11.286839 69A -11.285615 70A -11.285029 71A -11.284452 72A -11.284310 73A -11.283993 74A -11.283887 75A -11.283692 76A -11.281797 77A -11.281351 78A -11.280742 79A -11.277142 80A -11.277031 81A -11.276637 82A -11.275182 83A -11.274794 84A -11.272563 85A -11.270617 86A -11.267742 87A -11.254762 88A -11.251317 89A -11.251091 90A -11.234901 91A -1.472279 92A -1.468051 93A -1.467831 94A -1.463989 95A -1.462705 96A -1.458496 97A -1.456773 98A -1.451971 99A -1.410877 100A -1.404072 101A -1.403546 102A -1.399770 103A -1.398235 104A -1.392878 105A -1.391476 106A -1.390582 107A -1.388626 108A -1.387503 109A -1.386907 110A -1.384702 111A -1.383828 112A -1.381240 113A -1.379421 114A -1.376662 115A -1.375926 116A -1.373266 117A -1.366986 118A -1.364476 119A -1.363913 120A -1.360738 121A -1.357697 122A -1.356670 123A -1.354117 124A -1.353605 125A -1.347892 126A -1.347338 127A -1.346716 128A -1.345111 129A -1.343182 130A -1.340446 131A -1.335696 132A -1.320175 133A -1.114103 134A -1.110015 135A -1.108086 136A -1.098862 137A -1.098357 138A -1.096022 139A -1.092259 140A -1.080807 141A -1.076970 142A -1.065489 143A -1.064153 144A -1.058295 145A -1.055063 146A -1.052491 147A -1.049665 148A -1.047186 149A -0.981853 150A -0.978241 151A -0.976682 152A -0.966796 153A -0.954598 154A -0.953649 155A -0.943241 156A -0.941823 157A -0.928645 158A -0.927233 159A -0.916388 160A -0.914483 161A -0.901020 162A -0.899167 163A -0.894189 164A -0.893121 165A -0.891774 166A -0.889700 167A -0.889202 168A -0.879759 169A -0.878339 170A -0.877459 171A -0.873189 172A -0.870803 173A -0.864888 174A -0.862563 175A -0.859603 176A -0.859005 177A -0.851191 178A -0.848516 179A -0.843366 180A -0.842534 181A -0.775412 182A -0.770084 183A -0.767382 184A -0.765551 185A -0.764331 186A -0.756573 187A -0.755981 188A -0.753003 189A -0.750989 190A -0.747824 191A -0.747518 192A -0.745948 193A -0.745220 194A -0.741054 195A -0.738071 196A -0.737169 197A -0.734292 198A -0.728375 199A -0.726636 200A -0.725634 201A -0.725050 202A -0.724252 203A -0.722274 204A -0.720810 205A -0.717871 206A -0.716078 207A -0.714915 208A -0.712594 209A -0.710890 210A -0.709046 211A -0.707881 212A -0.704957 213A -0.703500 214A -0.702382 215A -0.701952 216A -0.699947 217A -0.698234 218A -0.696174 219A -0.690038 220A -0.686343 221A -0.685252 222A -0.683400 223A -0.680287 224A -0.679335 225A -0.677977 226A -0.675924 227A -0.673867 228A -0.670276 229A -0.667150 230A -0.665242 231A -0.665091 232A -0.660949 233A -0.660291 234A -0.657016 235A -0.653789 236A -0.651412 237A -0.645599 238A -0.642952 239A -0.638296 240A -0.637606 241A -0.631837 242A -0.630574 243A -0.628467 244A -0.627169 245A -0.623401 246A -0.622448 247A -0.620446 248A -0.617080 249A -0.615666 250A -0.614272 251A -0.613091 252A -0.610788 253A -0.609665 254A -0.608550 255A -0.608246 256A -0.605771 257A -0.604290 258A -0.601370 259A -0.598624 260A -0.596716 261A -0.593788 262A -0.591792 263A -0.589641 264A -0.588442 265A -0.586908 266A -0.585990 267A -0.585005 268A -0.583154 269A -0.581177 270A -0.580562 271A -0.578151 272A -0.573120 273A -0.570253 274A -0.568466 275A -0.567034 276A -0.565491 277A -0.564422 278A -0.563147 279A -0.562974 280A -0.558991 281A -0.557255 282A -0.555230 283A -0.552568 284A -0.551970 285A -0.551411 286A -0.548343 287A -0.548018 288A -0.545072 289A -0.542875 290A -0.539582 291A -0.536996 292A -0.535848 293A -0.530665 294A -0.530290 295A -0.529169 296A -0.526194 297A -0.523934 298A -0.522180 299A -0.520662 300A -0.517852 301A -0.515850 302A -0.515269 303A -0.514276 304A -0.512090 305A -0.510758 306A -0.509411 307A -0.508154 308A -0.507449 309A -0.502665 310A -0.501510 311A -0.498414 312A -0.497054 313A -0.495888 314A -0.491701 315A -0.490908 316A -0.490638 317A -0.487090 318A -0.485900 319A -0.485297 320A -0.481204 321A -0.479722 322A -0.479182 323A -0.475611 324A -0.474979 325A -0.472307 326A -0.471137 327A -0.467849 328A -0.466617 329A -0.463296 330A -0.461919 331A -0.459873 332A -0.458539 333A -0.457898 334A -0.456110 335A -0.455536 336A -0.452455 337A -0.450388 338A -0.449247 339A -0.447331 340A -0.445089 341A -0.444101 342A -0.443026 343A -0.442870 344A -0.441280 345A -0.439932 346A -0.437720 347A -0.436781 348A -0.432703 349A -0.432517 350A -0.423947 351A -0.418296 352A -0.417214 353A -0.414841 354A -0.414106 Virtual: 355A 0.038220 356A 0.046189 357A 0.047377 358A 0.048370 359A 0.051197 360A 0.052795 361A 0.054969 362A 0.056666 363A 0.058116 364A 0.059754 365A 0.062081 366A 0.062910 367A 0.064386 368A 0.066376 369A 0.068740 370A 0.069933 371A 0.070585 372A 0.074638 373A 0.077707 374A 0.078373 375A 0.079376 376A 0.080312 377A 0.083854 378A 0.085117 379A 0.087166 380A 0.089485 381A 0.090766 382A 0.094466 383A 0.094656 384A 0.097485 385A 0.097923 386A 0.099372 387A 0.101454 388A 0.102225 389A 0.104174 390A 0.105791 391A 0.107638 392A 0.108521 393A 0.111522 394A 0.113575 395A 0.114913 396A 0.117440 397A 0.117920 398A 0.119608 399A 0.121055 400A 0.123225 401A 0.125226 402A 0.127094 403A 0.129269 404A 0.130870 405A 0.131785 406A 0.134142 407A 0.135580 408A 0.138321 409A 0.140193 410A 0.140722 411A 0.143069 412A 0.144873 413A 0.145116 414A 0.147000 415A 0.147716 416A 0.150378 417A 0.151547 418A 0.152579 419A 0.155406 420A 0.157383 421A 0.160031 422A 0.161136 423A 0.163075 424A 0.163704 425A 0.164913 426A 0.167078 427A 0.168460 428A 0.169120 429A 0.170729 430A 0.174996 431A 0.175562 432A 0.176413 433A 0.178582 434A 0.179406 435A 0.181278 436A 0.183175 437A 0.185354 438A 0.186386 439A 0.188110 440A 0.188789 441A 0.189961 442A 0.191023 443A 0.192533 444A 0.196082 445A 0.197152 446A 0.198720 447A 0.199508 448A 0.202268 449A 0.202420 450A 0.203792 451A 0.203976 452A 0.205162 453A 0.207091 454A 0.208062 455A 0.209542 456A 0.209858 457A 0.211173 458A 0.211883 459A 0.212738 460A 0.213483 461A 0.214587 462A 0.216038 463A 0.217168 464A 0.218226 465A 0.219217 466A 0.220427 467A 0.221708 468A 0.222917 469A 0.224585 470A 0.225810 471A 0.226716 472A 0.227722 473A 0.227780 474A 0.229213 475A 0.230389 476A 0.231825 477A 0.232708 478A 0.233590 479A 0.234300 480A 0.234927 481A 0.236110 482A 0.237549 483A 0.237772 484A 0.241427 485A 0.241807 486A 0.243057 487A 0.244029 488A 0.245991 489A 0.246772 490A 0.247260 491A 0.247795 492A 0.249355 493A 0.250856 494A 0.252001 495A 0.253600 496A 0.254623 497A 0.255413 498A 0.256340 499A 0.257225 500A 0.258105 501A 0.258969 502A 0.260273 503A 0.261925 504A 0.262106 505A 0.264544 506A 0.265837 507A 0.267231 508A 0.267779 509A 0.269009 510A 0.269979 511A 0.270411 512A 0.271854 513A 0.272483 514A 0.273575 515A 0.274772 516A 0.276040 517A 0.276962 518A 0.277652 519A 0.279092 520A 0.280008 521A 0.281678 522A 0.282312 523A 0.282853 524A 0.285794 525A 0.286572 526A 0.287065 527A 0.287769 528A 0.288281 529A 0.289512 530A 0.290123 531A 0.291540 532A 0.292814 533A 0.294652 534A 0.294929 535A 0.296499 536A 0.297673 537A 0.298469 538A 0.299455 539A 0.299585 540A 0.301951 541A 0.304755 542A 0.304977 543A 0.305681 544A 0.306212 545A 0.306679 546A 0.308353 547A 0.310263 548A 0.310682 549A 0.311907 550A 0.313813 551A 0.314609 552A 0.314931 553A 0.315878 554A 0.317352 555A 0.318714 556A 0.319200 557A 0.319903 558A 0.320893 559A 0.321668 560A 0.322448 561A 0.324178 562A 0.325296 563A 0.325869 564A 0.326420 565A 0.328040 566A 0.329065 567A 0.329651 568A 0.331221 569A 0.331708 570A 0.333076 571A 0.333736 572A 0.335603 573A 0.336453 574A 0.338124 575A 0.338702 576A 0.339210 577A 0.339806 578A 0.340865 579A 0.342158 580A 0.342464 581A 0.343357 582A 0.343682 583A 0.345000 584A 0.345731 585A 0.347994 586A 0.349728 587A 0.351000 588A 0.351119 589A 0.352349 590A 0.353518 591A 0.354566 592A 0.356261 593A 0.356408 594A 0.356829 595A 0.357473 596A 0.359741 597A 0.360405 598A 0.360998 599A 0.361704 600A 0.363161 601A 0.363560 602A 0.364137 603A 0.365784 604A 0.366855 605A 0.368071 606A 0.368473 607A 0.369545 608A 0.371255 609A 0.371918 610A 0.373326 611A 0.373661 612A 0.374533 613A 0.375440 614A 0.376587 615A 0.377839 616A 0.378674 617A 0.379278 618A 0.379987 619A 0.380821 620A 0.381552 621A 0.383485 622A 0.384322 623A 0.384412 624A 0.386168 625A 0.386954 626A 0.387554 627A 0.388740 628A 0.389524 629A 0.390410 630A 0.391592 631A 0.393407 632A 0.394180 633A 0.395066 634A 0.396282 635A 0.397046 636A 0.398530 637A 0.398865 638A 0.399785 639A 0.400034 640A 0.401072 641A 0.402593 642A 0.403884 643A 0.404742 644A 0.406739 645A 0.407654 646A 0.408605 647A 0.409424 648A 0.409766 649A 0.411382 650A 0.412023 651A 0.412781 652A 0.413772 653A 0.415660 654A 0.416009 655A 0.416897 656A 0.417334 657A 0.418634 658A 0.419109 659A 0.421569 660A 0.422471 661A 0.423127 662A 0.424498 663A 0.424876 664A 0.425846 665A 0.427079 666A 0.428146 667A 0.428937 668A 0.429318 669A 0.430969 670A 0.431382 671A 0.433227 672A 0.433773 673A 0.434880 674A 0.436218 675A 0.436686 676A 0.438438 677A 0.438681 678A 0.439682 679A 0.440625 680A 0.441918 681A 0.443137 682A 0.443745 683A 0.444805 684A 0.445510 685A 0.446265 686A 0.446663 687A 0.447942 688A 0.448164 689A 0.449377 690A 0.450625 691A 0.451412 692A 0.452942 693A 0.453751 694A 0.454714 695A 0.454909 696A 0.456495 697A 0.457956 698A 0.458972 699A 0.459509 700A 0.460729 701A 0.461394 702A 0.461875 703A 0.463188 704A 0.463285 705A 0.464942 706A 0.465414 707A 0.466753 708A 0.468454 709A 0.470245 710A 0.471018 711A 0.471500 712A 0.471627 713A 0.472601 714A 0.473638 715A 0.473990 716A 0.475077 717A 0.476006 718A 0.476962 719A 0.477732 720A 0.478459 721A 0.480152 722A 0.480752 723A 0.481415 724A 0.483029 725A 0.483644 726A 0.484769 727A 0.485933 728A 0.486177 729A 0.487673 730A 0.489200 731A 0.490327 732A 0.492094 733A 0.492475 734A 0.493756 735A 0.495516 736A 0.496136 737A 0.497021 738A 0.498172 739A 0.499444 740A 0.500770 741A 0.501547 742A 0.502451 743A 0.503342 744A 0.504065 745A 0.505154 746A 0.506118 747A 0.506610 748A 0.507828 749A 0.509031 750A 0.509979 751A 0.511206 752A 0.512382 753A 0.512630 754A 0.514205 755A 0.515089 756A 0.518276 757A 0.518547 758A 0.519867 759A 0.520728 760A 0.521783 761A 0.522317 762A 0.523706 763A 0.524577 764A 0.525740 765A 0.526327 766A 0.527787 767A 0.529150 768A 0.530006 769A 0.531922 770A 0.534035 771A 0.534423 772A 0.535723 773A 0.536849 774A 0.537775 775A 0.538286 776A 0.539630 777A 0.541449 778A 0.543131 779A 0.543284 780A 0.544957 781A 0.545725 782A 0.546765 783A 0.548037 784A 0.549074 785A 0.549884 786A 0.550247 787A 0.551078 788A 0.554019 789A 0.555552 790A 0.557184 791A 0.558414 792A 0.558825 793A 0.559960 794A 0.561189 795A 0.563118 796A 0.563747 797A 0.565773 798A 0.566605 799A 0.568279 800A 0.569221 801A 0.570883 802A 0.571501 803A 0.572067 804A 0.573402 805A 0.575896 806A 0.576891 807A 0.577373 808A 0.578521 809A 0.579797 810A 0.580135 811A 0.582280 812A 0.583082 813A 0.583900 814A 0.585379 815A 0.586327 816A 0.588059 817A 0.589346 818A 0.590321 819A 0.590994 820A 0.591826 821A 0.594291 822A 0.594656 823A 0.596050 824A 0.596354 825A 0.597850 826A 0.599673 827A 0.601304 828A 0.601647 829A 0.603187 830A 0.604471 831A 0.604817 832A 0.607892 833A 0.608855 834A 0.609635 835A 0.610604 836A 0.612049 837A 0.613477 838A 0.614532 839A 0.615838 840A 0.618478 841A 0.618700 842A 0.619281 843A 0.619862 844A 0.622432 845A 0.624653 846A 0.625119 847A 0.627697 848A 0.629169 849A 0.629634 850A 0.631959 851A 0.633354 852A 0.635699 853A 0.637372 854A 0.638378 855A 0.638842 856A 0.641286 857A 0.641822 858A 0.644980 859A 0.646241 860A 0.646939 861A 0.648824 862A 0.650889 863A 0.653560 864A 0.656265 865A 0.657205 866A 0.659763 867A 0.662798 868A 0.665205 869A 0.666530 870A 0.668398 871A 0.669590 872A 0.671608 873A 0.676059 874A 0.677605 875A 0.681446 876A 0.684421 877A 0.686809 878A 0.687338 879A 0.690713 880A 0.695363 881A 0.698069 882A 0.699266 883A 0.701326 884A 0.704781 885A 0.708618 886A 0.710779 887A 0.714859 888A 0.717163 889A 0.724803 890A 0.728804 891A 0.730355 892A 0.738385 893A 0.744911 894A 0.765064 895A 0.779665 896A 0.798002 897A 0.805536 898A 0.811829 899A 0.814424 900A 0.817710 901A 0.821320 902A 0.825570 903A 0.828882 904A 0.832517 905A 0.834209 906A 0.837956 907A 0.839259 908A 0.841066 909A 0.842231 910A 0.845975 911A 0.846955 912A 0.850653 913A 0.851324 914A 0.851994 915A 0.854842 916A 0.858883 917A 0.866446 918A 0.868601 919A 0.870087 920A 0.872330 921A 0.874678 922A 0.876948 923A 0.878225 924A 0.882267 925A 0.885223 926A 0.887444 927A 0.890932 928A 0.892318 929A 0.898011 930A 0.899163 931A 0.900233 932A 0.901865 933A 0.905508 934A 0.908647 935A 0.909605 936A 0.912314 937A 0.913833 938A 0.914995 939A 0.917236 940A 0.921142 941A 0.921889 942A 0.924294 943A 0.924785 944A 0.927701 945A 0.928606 946A 0.930533 947A 0.933227 948A 0.933970 949A 0.935612 950A 0.936855 951A 0.937171 952A 0.940443 953A 0.940855 954A 0.944358 955A 0.945843 956A 0.947433 957A 0.951719 958A 0.951989 959A 0.954664 960A 0.958280 961A 0.962168 962A 0.962931 963A 0.965637 964A 0.969356 965A 0.971094 966A 0.972761 967A 0.973861 968A 0.977760 969A 0.980238 970A 0.984074 971A 0.985271 972A 0.986947 973A 0.988733 974A 0.991923 975A 0.995251 976A 0.998156 977A 1.001503 978A 1.001975 979A 1.003976 980A 1.006139 981A 1.009344 982A 1.010016 983A 1.010916 984A 1.011383 985A 1.014564 986A 1.015812 987A 1.017570 988A 1.018614 989A 1.020052 990A 1.024925 991A 1.027466 992A 1.028719 993A 1.029887 994A 1.031465 995A 1.034566 996A 1.034945 997A 1.037018 998A 1.041266 999A 1.043052 1000A 1.046442 1001A 1.048469 1002A 1.050181 1003A 1.053377 1004A 1.055181 1005A 1.057823 1006A 1.058926 1007A 1.059813 1008A 1.061341 1009A 1.063838 1010A 1.067265 1011A 1.068025 1012A 1.072130 1013A 1.074004 1014A 1.076321 1015A 1.078252 1016A 1.079052 1017A 1.081565 1018A 1.083360 1019A 1.085622 1020A 1.089074 1021A 1.090954 1022A 1.091680 1023A 1.092991 1024A 1.095585 1025A 1.098491 1026A 1.099632 1027A 1.104052 1028A 1.105698 1029A 1.108204 1030A 1.109385 1031A 1.110396 1032A 1.111993 1033A 1.114581 1034A 1.116028 1035A 1.117187 1036A 1.119120 1037A 1.120702 1038A 1.121906 1039A 1.122728 1040A 1.123890 1041A 1.126277 1042A 1.126867 1043A 1.128580 1044A 1.129447 1045A 1.131457 1046A 1.133334 1047A 1.135239 1048A 1.135900 1049A 1.137331 1050A 1.138137 1051A 1.140241 1052A 1.142370 1053A 1.145068 1054A 1.146181 1055A 1.147909 1056A 1.148479 1057A 1.150783 1058A 1.151850 1059A 1.152780 1060A 1.154982 1061A 1.156223 1062A 1.157809 1063A 1.159049 1064A 1.160669 1065A 1.163516 1066A 1.165105 1067A 1.167130 1068A 1.168061 1069A 1.170269 1070A 1.171445 1071A 1.172161 1072A 1.173895 1073A 1.174831 1074A 1.176485 1075A 1.179410 1076A 1.181805 1077A 1.183288 1078A 1.183808 1079A 1.186505 1080A 1.187569 1081A 1.189505 1082A 1.190514 1083A 1.193239 1084A 1.195163 1085A 1.196366 1086A 1.197385 1087A 1.198952 1088A 1.200939 1089A 1.201389 1090A 1.203220 1091A 1.206475 1092A 1.209550 1093A 1.211134 1094A 1.211979 1095A 1.212832 1096A 1.213908 1097A 1.215309 1098A 1.217568 1099A 1.220063 1100A 1.225065 1101A 1.227873 1102A 1.232316 1103A 1.234325 1104A 1.243781 1105A 1.247617 1106A 1.252808 1107A 1.263040 1108A 1.267374 1109A 1.269823 1110A 1.275740 1111A 1.276640 1112A 1.282352 1113A 1.283612 1114A 1.288199 1115A 1.288651 1116A 1.289924 1117A 1.297009 1118A 1.298927 1119A 1.301113 1120A 1.302319 1121A 1.305446 1122A 1.307549 1123A 1.311448 1124A 1.312847 1125A 1.314875 1126A 1.319145 1127A 1.320204 1128A 1.324074 1129A 1.326711 1130A 1.327806 1131A 1.329044 1132A 1.333810 1133A 1.336642 1134A 1.341086 1135A 1.349112 1136A 1.350346 1137A 1.352355 1138A 1.357904 1139A 1.362493 1140A 1.365294 1141A 1.372134 1142A 1.379152 1143A 1.382607 1144A 1.388175 1145A 1.391696 1146A 1.392299 1147A 1.394638 1148A 1.399546 1149A 1.405195 1150A 1.413682 1151A 1.416096 1152A 1.416965 1153A 1.421657 1154A 1.426544 1155A 1.430472 1156A 1.432589 1157A 1.433768 1158A 1.439024 1159A 1.441372 1160A 1.442117 1161A 1.443433 1162A 1.445264 1163A 1.447381 1164A 1.448286 1165A 1.451410 1166A 1.455190 1167A 1.458967 1168A 1.462732 1169A 1.463394 1170A 1.467713 1171A 1.470777 1172A 1.472735 1173A 1.474691 1174A 1.478395 1175A 1.478875 1176A 1.482325 1177A 1.483821 1178A 1.485628 1179A 1.487953 1180A 1.490164 1181A 1.490458 1182A 1.494972 1183A 1.497099 1184A 1.498529 1185A 1.499262 1186A 1.500559 1187A 1.502193 1188A 1.505216 1189A 1.507705 1190A 1.508500 1191A 1.511664 1192A 1.512704 1193A 1.512897 1194A 1.513996 1195A 1.518227 1196A 1.519019 1197A 1.521835 1198A 1.524629 1199A 1.526696 1200A 1.528050 1201A 1.528352 1202A 1.531126 1203A 1.531429 1204A 1.534797 1205A 1.535324 1206A 1.537600 1207A 1.538277 1208A 1.538808 1209A 1.541800 1210A 1.543396 1211A 1.545076 1212A 1.547584 1213A 1.548589 1214A 1.550907 1215A 1.552840 1216A 1.554368 1217A 1.556785 1218A 1.558062 1219A 1.559263 1220A 1.561715 1221A 1.562627 1222A 1.565635 1223A 1.566470 1224A 1.569206 1225A 1.569652 1226A 1.573167 1227A 1.574444 1228A 1.576244 1229A 1.577963 1230A 1.579960 1231A 1.582180 1232A 1.583118 1233A 1.584726 1234A 1.587033 1235A 1.588577 1236A 1.589638 1237A 1.591859 1238A 1.592857 1239A 1.595779 1240A 1.596403 1241A 1.599902 1242A 1.602711 1243A 1.603975 1244A 1.605778 1245A 1.608512 1246A 1.612032 1247A 1.612942 1248A 1.614224 1249A 1.614889 1250A 1.616813 1251A 1.619895 1252A 1.620388 1253A 1.622188 1254A 1.622573 1255A 1.625508 1256A 1.626776 1257A 1.629670 1258A 1.631765 1259A 1.633232 1260A 1.635090 1261A 1.636212 1262A 1.638609 1263A 1.641418 1264A 1.642226 1265A 1.644015 1266A 1.645286 1267A 1.646895 1268A 1.648560 1269A 1.650755 1270A 1.652421 1271A 1.653965 1272A 1.656675 1273A 1.658146 1274A 1.659429 1275A 1.660211 1276A 1.663317 1277A 1.664588 1278A 1.665726 1279A 1.667604 1280A 1.669663 1281A 1.670862 1282A 1.671101 1283A 1.674210 1284A 1.676558 1285A 1.677918 1286A 1.679604 1287A 1.682462 1288A 1.685437 1289A 1.686125 1290A 1.686895 1291A 1.689340 1292A 1.692397 1293A 1.695197 1294A 1.695411 1295A 1.699133 1296A 1.701144 1297A 1.703187 1298A 1.704155 1299A 1.706056 1300A 1.708029 1301A 1.709241 1302A 1.711457 1303A 1.714665 1304A 1.717005 1305A 1.718138 1306A 1.721206 1307A 1.724648 1308A 1.726476 1309A 1.727013 1310A 1.728905 1311A 1.731223 1312A 1.735521 1313A 1.738293 1314A 1.740110 1315A 1.742391 1316A 1.747297 1317A 1.748244 1318A 1.749773 1319A 1.752018 1320A 1.753561 1321A 1.754500 1322A 1.757645 1323A 1.758439 1324A 1.760890 1325A 1.762250 1326A 1.764689 1327A 1.766738 1328A 1.768754 1329A 1.770087 1330A 1.772701 1331A 1.775043 1332A 1.776784 1333A 1.777580 1334A 1.780337 1335A 1.784537 1336A 1.787863 1337A 1.789017 1338A 1.791561 1339A 1.793150 1340A 1.795810 1341A 1.798973 1342A 1.799905 1343A 1.801444 1344A 1.804444 1345A 1.805213 1346A 1.809875 1347A 1.811834 1348A 1.813060 1349A 1.814630 1350A 1.817141 1351A 1.820605 1352A 1.823697 1353A 1.825945 1354A 1.826116 1355A 1.826990 1356A 1.830800 1357A 1.831566 1358A 1.835017 1359A 1.835451 1360A 1.839575 1361A 1.841574 1362A 1.842345 1363A 1.843544 1364A 1.846585 1365A 1.850155 1366A 1.851743 1367A 1.852372 1368A 1.854197 1369A 1.856513 1370A 1.859141 1371A 1.860071 1372A 1.862030 1373A 1.865024 1374A 1.866827 1375A 1.867851 1376A 1.871623 1377A 1.873519 1378A 1.875571 1379A 1.882359 1380A 1.883878 1381A 1.885928 1382A 1.888273 1383A 1.892717 1384A 1.894537 1385A 1.899490 1386A 1.902927 1387A 1.904200 1388A 1.906884 1389A 1.909031 1390A 1.910998 1391A 1.911654 1392A 1.917206 1393A 1.917812 1394A 1.918986 1395A 1.920671 1396A 1.925051 1397A 1.928264 1398A 1.930226 1399A 1.931444 1400A 1.932818 1401A 1.936266 1402A 1.937371 1403A 1.939021 1404A 1.942092 1405A 1.943039 1406A 1.946172 1407A 1.946801 1408A 1.947910 1409A 1.949889 1410A 1.952848 1411A 1.953445 1412A 1.953924 1413A 1.956086 1414A 1.958450 1415A 1.960268 1416A 1.964165 1417A 1.967003 1418A 1.969523 1419A 1.970161 1420A 1.972244 1421A 1.975659 1422A 1.977153 1423A 1.981592 1424A 1.983336 1425A 1.984643 1426A 1.986797 1427A 1.988747 1428A 1.991258 1429A 1.993784 1430A 1.995968 1431A 1.999171 1432A 2.000483 1433A 2.001945 1434A 2.003837 1435A 2.007494 1436A 2.009890 1437A 2.013745 1438A 2.014711 1439A 2.015833 1440A 2.018680 1441A 2.020172 1442A 2.022179 1443A 2.023592 1444A 2.025699 1445A 2.027708 1446A 2.029414 1447A 2.032577 1448A 2.033090 1449A 2.037650 1450A 2.039131 1451A 2.039612 1452A 2.041597 1453A 2.045468 1454A 2.048269 1455A 2.048613 1456A 2.050099 1457A 2.052230 1458A 2.053691 1459A 2.055303 1460A 2.056344 1461A 2.059753 1462A 2.060360 1463A 2.062092 1464A 2.066201 1465A 2.069180 1466A 2.073649 1467A 2.075526 1468A 2.076955 1469A 2.077487 1470A 2.079418 1471A 2.080796 1472A 2.082332 1473A 2.086591 1474A 2.088405 1475A 2.088680 1476A 2.091743 1477A 2.092368 1478A 2.096923 1479A 2.097699 1480A 2.100583 1481A 2.101356 1482A 2.104977 1483A 2.106115 1484A 2.107493 1485A 2.109721 1486A 2.110034 1487A 2.112862 1488A 2.115896 1489A 2.117453 1490A 2.118649 1491A 2.120381 1492A 2.121160 1493A 2.123247 1494A 2.126132 1495A 2.126895 1496A 2.129068 1497A 2.131683 1498A 2.133618 1499A 2.136965 1500A 2.138813 1501A 2.140536 1502A 2.141597 1503A 2.144182 1504A 2.147209 1505A 2.149128 1506A 2.151902 1507A 2.155433 1508A 2.157304 1509A 2.159021 1510A 2.164077 1511A 2.166358 1512A 2.166943 1513A 2.169292 1514A 2.173018 1515A 2.174752 1516A 2.177685 1517A 2.181326 1518A 2.184649 1519A 2.185961 1520A 2.190258 1521A 2.193449 1522A 2.193845 1523A 2.195880 1524A 2.201421 1525A 2.201710 1526A 2.203201 1527A 2.203951 1528A 2.207055 1529A 2.211202 1530A 2.213044 1531A 2.216616 1532A 2.220069 1533A 2.221587 1534A 2.223467 1535A 2.225500 1536A 2.229428 1537A 2.230978 1538A 2.232934 1539A 2.234860 1540A 2.236816 1541A 2.237237 1542A 2.242467 1543A 2.244210 1544A 2.246697 1545A 2.248149 1546A 2.249291 1547A 2.253859 1548A 2.256027 1549A 2.258026 1550A 2.261005 1551A 2.262753 1552A 2.263375 1553A 2.265221 1554A 2.269402 1555A 2.271356 1556A 2.272017 1557A 2.275055 1558A 2.276551 1559A 2.278992 1560A 2.280104 1561A 2.281601 1562A 2.285806 1563A 2.288878 1564A 2.289217 1565A 2.291509 1566A 2.294622 1567A 2.295991 1568A 2.296961 1569A 2.298576 1570A 2.299359 1571A 2.302597 1572A 2.306041 1573A 2.306937 1574A 2.309131 1575A 2.309868 1576A 2.312153 1577A 2.315012 1578A 2.317203 1579A 2.318707 1580A 2.322484 1581A 2.323194 1582A 2.325384 1583A 2.326127 1584A 2.328017 1585A 2.329966 1586A 2.331762 1587A 2.333132 1588A 2.335490 1589A 2.336648 1590A 2.339282 1591A 2.343678 1592A 2.344689 1593A 2.346254 1594A 2.349118 1595A 2.351696 1596A 2.353120 1597A 2.354938 1598A 2.357000 1599A 2.359811 1600A 2.363688 1601A 2.366494 1602A 2.367513 1603A 2.370004 1604A 2.374407 1605A 2.375575 1606A 2.378514 1607A 2.378811 1608A 2.382728 1609A 2.386118 1610A 2.387064 1611A 2.388131 1612A 2.391715 1613A 2.393468 1614A 2.394455 1615A 2.396904 1616A 2.398115 1617A 2.398694 1618A 2.401561 1619A 2.402805 1620A 2.404890 1621A 2.407257 1622A 2.411969 1623A 2.413000 1624A 2.415293 1625A 2.419000 1626A 2.422414 1627A 2.422597 1628A 2.424372 1629A 2.428566 1630A 2.429371 1631A 2.433549 1632A 2.437474 1633A 2.438410 1634A 2.443576 1635A 2.444111 1636A 2.448669 1637A 2.451449 1638A 2.453556 1639A 2.455868 1640A 2.458254 1641A 2.462922 1642A 2.464676 1643A 2.466843 1644A 2.467966 1645A 2.469942 1646A 2.472785 1647A 2.475255 1648A 2.477114 1649A 2.482018 1650A 2.484130 1651A 2.485012 1652A 2.489217 1653A 2.491506 1654A 2.492135 1655A 2.493590 1656A 2.499976 1657A 2.501357 1658A 2.504677 1659A 2.507104 1660A 2.511565 1661A 2.512882 1662A 2.518520 1663A 2.521366 1664A 2.523426 1665A 2.526310 1666A 2.532336 1667A 2.533680 1668A 2.535756 1669A 2.546679 1670A 2.553813 1671A 2.557304 1672A 2.562566 1673A 2.564459 1674A 2.567529 1675A 2.571958 1676A 2.575585 1677A 2.580062 1678A 2.583809 1679A 2.586818 1680A 2.593141 1681A 2.593711 1682A 2.597148 1683A 2.605325 1684A 2.607432 1685A 2.610355 1686A 2.616410 1687A 2.623072 1688A 2.626460 1689A 2.627846 1690A 2.634487 1691A 2.635066 1692A 2.641137 1693A 2.644359 1694A 2.647297 1695A 2.651774 1696A 2.652147 1697A 2.653093 1698A 2.655001 1699A 2.657490 1700A 2.658018 1701A 2.663503 1702A 2.669137 1703A 2.672664 1704A 2.677142 1705A 2.682371 1706A 2.684878 1707A 2.685653 1708A 2.688175 1709A 2.688660 1710A 2.693079 1711A 2.695104 1712A 2.698605 1713A 2.701253 1714A 2.705176 1715A 2.707865 1716A 2.713335 1717A 2.725966 1718A 2.730417 1719A 2.732967 1720A 2.736186 1721A 2.745721 1722A 2.749460 1723A 2.757899 1724A 2.761352 1725A 2.764026 1726A 2.768426 1727A 2.769839 1728A 2.771850 1729A 2.776115 1730A 2.781489 1731A 2.786061 1732A 2.790453 1733A 2.792380 1734A 2.797305 1735A 2.797892 1736A 2.802138 1737A 2.806542 1738A 2.813409 1739A 2.814699 1740A 2.822952 1741A 2.826019 1742A 2.829405 1743A 2.830238 1744A 2.832318 1745A 2.836541 1746A 2.840413 1747A 2.843204 1748A 2.847715 1749A 2.851016 1750A 2.852349 1751A 2.862161 1752A 2.864912 1753A 2.866419 1754A 2.879513 1755A 2.880720 1756A 2.884608 1757A 2.885954 1758A 2.891815 1759A 2.895528 1760A 2.896518 1761A 2.908630 1762A 2.908927 1763A 2.919628 1764A 2.924139 1765A 2.935807 1766A 2.947580 1767A 2.958465 1768A 2.969499 1769A 2.996847 1770A 3.004739 1771A 3.016159 1772A 3.016399 1773A 3.023246 1774A 3.028153 1775A 3.130755 1776A 3.136024 1777A 3.143615 1778A 3.144120 1779A 3.145255 1780A 3.157562 1781A 3.161778 1782A 3.163591 1783A 3.170538 1784A 3.172707 1785A 3.174460 1786A 3.179227 1787A 3.180813 1788A 3.189563 1789A 3.193496 1790A 3.194153 1791A 3.195290 1792A 3.199053 1793A 3.203395 1794A 3.205138 1795A 3.206136 1796A 3.208810 1797A 3.212092 1798A 3.214200 1799A 3.217064 1800A 3.219108 1801A 3.223869 1802A 3.227966 1803A 3.228614 1804A 3.230757 1805A 3.233497 1806A 3.234175 1807A 3.238065 1808A 3.238244 1809A 3.239791 1810A 3.241679 1811A 3.242809 1812A 3.245334 1813A 3.246434 1814A 3.248216 1815A 3.252414 1816A 3.254392 1817A 3.260937 1818A 3.263194 1819A 3.266195 1820A 3.270691 1821A 3.274350 1822A 3.276561 1823A 3.276950 1824A 3.279525 1825A 3.280020 1826A 3.281872 1827A 3.285667 1828A 3.286459 1829A 3.288660 1830A 3.290833 1831A 3.293193 1832A 3.295117 1833A 3.296101 1834A 3.303168 1835A 3.304279 1836A 3.305737 1837A 3.307331 1838A 3.310873 1839A 3.311650 1840A 3.313386 1841A 3.314645 1842A 3.315922 1843A 3.318229 1844A 3.319950 1845A 3.320797 1846A 3.322863 1847A 3.324774 1848A 3.325863 1849A 3.327971 1850A 3.329410 1851A 3.330974 1852A 3.334412 1853A 3.335688 1854A 3.336783 1855A 3.339614 1856A 3.340585 1857A 3.344199 1858A 3.345294 1859A 3.347767 1860A 3.351159 1861A 3.354225 1862A 3.357128 1863A 3.361323 1864A 3.364425 1865A 3.368443 1866A 3.370732 1867A 3.371504 1868A 3.374985 1869A 3.375701 1870A 3.378847 1871A 3.380203 1872A 3.382736 1873A 3.386508 1874A 3.387373 1875A 3.388427 1876A 3.394016 1877A 3.395329 1878A 3.397133 1879A 3.399048 1880A 3.407700 1881A 3.409282 1882A 3.412196 1883A 3.417062 1884A 3.418296 1885A 3.418782 1886A 3.423486 1887A 3.424606 1888A 3.428843 1889A 3.430850 1890A 3.433106 1891A 3.436265 1892A 3.438105 1893A 3.440586 1894A 3.440754 1895A 3.441901 1896A 3.445013 1897A 3.448503 1898A 3.450568 1899A 3.451364 1900A 3.453593 1901A 3.455031 1902A 3.457256 1903A 3.458623 1904A 3.461304 1905A 3.461939 1906A 3.465557 1907A 3.470767 1908A 3.479583 1909A 3.479950 1910A 3.487292 1911A 3.487724 1912A 3.490530 1913A 3.500550 1914A 3.506184 1915A 3.508765 1916A 3.509998 1917A 3.513645 1918A 3.514585 1919A 3.516482 1920A 3.521381 1921A 3.525691 1922A 3.529635 1923A 3.533480 1924A 3.535477 1925A 3.545095 1926A 3.546538 1927A 3.551087 1928A 3.554987 1929A 3.558980 1930A 3.560728 1931A 3.562462 1932A 3.566247 1933A 3.566990 1934A 3.569201 1935A 3.570858 1936A 3.577887 1937A 3.578836 1938A 3.581853 1939A 3.582782 1940A 3.585916 1941A 3.593564 1942A 3.595763 1943A 3.603510 1944A 3.606661 1945A 3.607362 1946A 3.609428 1947A 3.611625 1948A 3.614569 1949A 3.615368 1950A 3.632422 1951A 3.643938 1952A 3.646162 1953A 3.648572 1954A 3.650512 1955A 3.655224 1956A 3.656137 1957A 3.657052 1958A 3.680449 1959A 3.681724 1960A 3.682720 1961A 3.690551 1962A 3.697213 1963A 3.699908 1964A 3.703302 1965A 3.708095 1966A 3.714241 1967A 3.715733 1968A 3.719567 1969A 3.723384 1970A 3.727313 1971A 3.737685 1972A 3.742673 1973A 3.748289 1974A 3.755073 1975A 3.759246 1976A 3.762516 1977A 3.767325 1978A 3.774390 1979A 3.775724 1980A 3.777731 1981A 3.787509 1982A 3.794133 1983A 3.795785 1984A 3.800883 1985A 3.820349 1986A 3.824719 1987A 3.831769 1988A 3.835890 1989A 3.847360 1990A 3.848975 1991A 3.855959 1992A 3.858262 1993A 3.863376 1994A 3.867739 1995A 3.870930 1996A 3.873402 1997A 3.880390 1998A 3.885264 1999A 3.899573 2000A 3.903639 2001A 3.912678 2002A 3.914629 2003A 3.917731 2004A 3.922460 2005A 3.927604 2006A 3.943876 2007A 3.965524 2008A 3.972946 2009A 3.996965 2010A 4.000490 2011A 4.005091 2012A 4.007677 2013A 4.096452 2014A 4.120718 2015A 4.139738 2016A 4.139912 2017A 4.140312 2018A 4.141373 2019A 4.148888 2020A 4.152972 2021A 4.162112 2022A 4.183542 2023A 4.188855 2024A 4.196632 2025A 4.222619 2026A 4.228120 2027A 4.230046 2028A 4.236440 2029A 4.249185 2030A 4.261249 2031A 4.264988 2032A 4.280351 2033A 4.289649 2034A 4.294336 2035A 4.312433 2036A 4.318624 2037A 4.320566 2038A 4.330206 2039A 4.356451 2040A 4.357296 Final Occupation by Irrep: A DOCC [ 354 ] @DF-RHF Final Energy: -5010.51049609118127 => Energetics <= Nuclear Repulsion Energy = 19035.4145042638156156 One-Electron Energy = -44865.3319795081479242 Two-Electron Energy = 20819.4069791531510418 Total Energy = -5010.5104960911812668 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 2.2945 Y: 0.2242 Z: -8.1147 Electronic Dipole Moment: [e a0] X: -1.3074 Y: -1.1537 Z: 9.9929 Dipole Moment: [e a0] X: 0.9872 Y: -0.9295 Z: 1.8782 Total: 2.3164 Dipole Moment: [D] X: 2.5091 Y: -2.3625 Z: 4.7738 Total: 5.8878 *** tstop() called on dmc34.asc.edu at Sat Nov 26 17:44:02 2022 Module time: user time = 42044.84 seconds = 700.75 minutes system time = 1714.79 seconds = 28.58 minutes total time = 11996 seconds = 199.93 minutes Total time: user time = 42044.84 seconds = 700.75 minutes system time = 1714.79 seconds = 28.58 minutes total time = 11996 seconds = 199.93 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 164 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 36 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 232 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.752576574184 -4.455887508602 -6.105632940986 12.000000000000 H 1.716576574184 -4.401887508602 -5.942632940986 1.007825032230 C 0.626576574184 -2.806887508602 -7.823632940986 12.000000000000 H 1.583576574184 -2.597887508602 -7.842632940986 1.007825032230 O 0.237576574184 -3.216887508602 -6.525632940986 15.994914619570 C 0.428576574184 -5.573887508602 -7.090632940986 12.000000000000 H -0.549423425816 -5.671887508602 -7.134632940986 1.007825032230 O 0.981576574184 -6.810887508602 -6.648632940986 15.994914619570 H 0.797576574184 -6.864887508602 -5.685632940986 1.007825032230 C 0.931576574184 -5.205887508602 -8.470632940986 12.000000000000 H 1.905576574184 -5.104887508602 -8.441632940986 1.007825032230 O 0.592576574184 -6.264887508602 -9.348632940986 15.994914619570 H 0.744576574184 -5.936887508602 -10.262632940986 1.007825032230 C 0.289576574184 -3.876887508602 -8.875632940986 12.000000000000 H -0.679423425816 -3.975887508602 -8.964632940986 1.007825032230 O 0.864576574184 -3.388887508602 -10.101632940986 15.994914619570 H 0.895576574184 -4.124887508602 -10.764632940986 1.007825032230 C -0.212423425816 -1.522887508602 -8.096632940986 12.000000000000 H -1.101423425816 -1.772887508602 -8.385632940986 1.007825032230 H -0.293423425816 -1.010887508602 -7.275632940986 1.007825032230 O 0.396576574184 -0.715887508602 -9.088632940986 15.994914619570 H 0.107576574184 0.209112491398 -8.926632940986 1.007825032230 C 0.154576574184 -3.722887508602 -0.915632940986 12.000000000000 H -0.809423425816 -3.775887508602 -0.752632940986 1.007825032230 C 0.280576574184 -5.371887508602 -2.633632940986 12.000000000000 H -0.676423425816 -5.579887508602 -2.652632940986 1.007825032230 O 0.669576574184 -4.960887508602 -1.335632940986 15.994914619570 C 0.479576574184 -2.604887508602 -1.900632940986 12.000000000000 H 1.456576574184 -2.506887508602 -1.944632940986 1.007825032230 O -0.074423425816 -1.367887508602 -1.458632940986 15.994914619570 H 0.110576574184 -1.312887508602 -0.495632940986 1.007825032230 C -0.023423425816 -2.972887508602 -3.280632940986 12.000000000000 H -0.997423425816 -3.072887508602 -3.251632940986 1.007825032230 O 0.314576574184 -1.913887508602 -4.158632940986 15.994914619570 H 0.162576574184 -2.241887508602 -5.072632940986 1.007825032230 C 0.617576574184 -4.300887508602 -3.685632940986 12.000000000000 H 1.586576574184 -4.202887508602 -3.774632940986 1.007825032230 O 0.042576574184 -4.789887508602 -4.911632940986 15.994914619570 C 1.119576574184 -6.655887508602 -2.906632940986 12.000000000000 H 2.008576574184 -6.405887508602 -3.195632940986 1.007825032230 H 1.200576574184 -7.167887508602 -2.085632940986 1.007825032230 O 0.510576574184 -7.462887508602 -3.898632940986 15.994914619570 H 0.800576574184 -8.387887508602 -3.736632940986 1.007825032230 C 0.752576574184 -4.455887508602 4.274367059014 12.000000000000 H 1.716576574184 -4.401887508602 4.437367059014 1.007825032230 C 0.626576574184 -2.806887508602 2.556367059014 12.000000000000 H 1.583576574184 -2.597887508602 2.537367059014 1.007825032230 O 0.237576574184 -3.216887508602 3.854367059014 15.994914619570 C 0.428576574184 -5.573887508602 3.289367059014 12.000000000000 H -0.549423425816 -5.671887508602 3.245367059014 1.007825032230 O 0.981576574184 -6.810887508602 3.731367059014 15.994914619570 H 0.797576574184 -6.864887508602 4.694367059014 1.007825032230 C 0.931576574184 -5.205887508602 1.909367059014 12.000000000000 H 1.905576574184 -5.104887508602 1.938367059014 1.007825032230 O 0.592576574184 -6.264887508602 1.031367059014 15.994914619570 H 0.744576574184 -5.936887508602 0.117367059014 1.007825032230 C 0.289576574184 -3.876887508602 1.504367059014 12.000000000000 H -0.679423425816 -3.975887508602 1.415367059014 1.007825032230 O 0.864576574184 -3.388887508602 0.278367059014 15.994914619570 C -0.212423425816 -1.522887508602 2.283367059014 12.000000000000 H -1.101423425816 -1.772887508602 1.994367059014 1.007825032230 H -0.293423425816 -1.010887508602 3.104367059014 1.007825032230 O 0.396576574184 -0.715887508602 1.291367059014 15.994914619570 H 0.107576574184 0.209112491398 1.453367059014 1.007825032230 C 0.154576574184 -3.722887508602 9.464367059014 12.000000000000 H -0.809423425816 -3.775887508602 9.627367059014 1.007825032230 O 0.786576574184 -3.508887508602 10.683367059014 15.994914619570 H 1.675576574184 -3.304887508602 10.488367059014 1.007825032230 C 0.280576574184 -5.371887508602 7.746367059014 12.000000000000 H -0.676423425816 -5.579887508602 7.727367059014 1.007825032230 O 0.669576574184 -4.960887508602 9.044367059014 15.994914619570 C 0.479576574184 -2.604887508602 8.479367059014 12.000000000000 H 1.456576574184 -2.506887508602 8.435367059014 1.007825032230 O -0.074423425816 -1.367887508602 8.921367059014 15.994914619570 H 0.110576574184 -1.312887508602 9.884367059014 1.007825032230 C -0.023423425816 -2.972887508602 7.099367059014 12.000000000000 H -0.997423425816 -3.072887508602 7.128367059014 1.007825032230 O 0.314576574184 -1.913887508602 6.221367059014 15.994914619570 H 0.162576574184 -2.241887508602 5.307367059014 1.007825032230 C 0.617576574184 -4.300887508602 6.694367059014 12.000000000000 H 1.586576574184 -4.202887508602 6.605367059014 1.007825032230 O 0.042576574184 -4.789887508602 5.468367059014 15.994914619570 C 1.119576574184 -6.655887508602 7.473367059014 12.000000000000 H 2.008576574184 -6.405887508602 7.184367059014 1.007825032230 H 1.200576574184 -7.167887508602 8.294367059014 1.007825032230 O 0.510576574184 -7.462887508602 6.481367059014 15.994914619570 H 0.800576574184 -8.387887508602 6.643367059014 1.007825032230 Gh(C) -0.176423425816 3.692112491398 -6.105632940986 12.000000000000 Gh(H) 0.788576574184 3.746112491398 -5.942632940986 1.007825032230 Gh(C) -0.301423425816 5.342112491398 -7.823632940986 12.000000000000 Gh(H) 0.655576574184 5.550112491398 -7.842632940986 1.007825032230 Gh(O) -0.690423425816 4.931112491398 -6.525632940986 15.994914619570 Gh(C) -0.500423425816 2.574112491398 -7.090632940986 12.000000000000 Gh(H) -1.477423425816 2.477112491398 -7.134632940986 1.007825032230 Gh(O) 0.053576574184 1.337112491398 -6.648632940986 15.994914619570 Gh(H) -0.131423425816 1.283112491398 -5.685632940986 1.007825032230 Gh(C) 0.002576574184 2.943112491398 -8.470632940986 12.000000000000 Gh(H) 0.976576574184 3.043112491398 -8.441632940986 1.007825032230 Gh(O) -0.335423425816 1.883112491398 -9.348632940986 15.994914619570 Gh(H) -0.183423425816 2.212112491398 -10.262632940986 1.007825032230 Gh(C) -0.639423425816 4.271112491398 -8.875632940986 12.000000000000 Gh(H) -1.607423425816 4.172112491398 -8.964632940986 1.007825032230 Gh(O) -0.064423425816 4.760112491398 -10.101632940986 15.994914619570 Gh(H) -0.032423425816 4.024112491398 -10.764632940986 1.007825032230 Gh(C) -1.140423425816 6.626112491398 -8.096632940986 12.000000000000 Gh(H) -2.030423425816 6.376112491398 -8.385632940986 1.007825032230 Gh(H) -1.221423425816 7.137112491398 -7.275632940986 1.007825032230 Gh(O) -0.532423425816 7.432112491398 -9.088632940986 15.994914619570 Gh(H) -0.821423425816 8.357112491398 -8.926632940986 1.007825032230 Gh(C) -0.773423425816 4.426112491398 -0.915632940986 12.000000000000 Gh(H) -1.738423425816 4.372112491398 -0.752632940986 1.007825032230 Gh(C) -0.647423425816 2.776112491398 -2.633632940986 12.000000000000 Gh(H) -1.604423425816 2.568112491398 -2.652632940986 1.007825032230 Gh(O) -0.258423425816 3.187112491398 -1.335632940986 15.994914619570 Gh(C) -0.449423425816 5.544112491398 -1.900632940986 12.000000000000 Gh(H) 0.528576574184 5.641112491398 -1.944632940986 1.007825032230 Gh(O) -1.002423425816 6.781112491398 -1.458632940986 15.994914619570 Gh(H) -0.818423425816 6.835112491398 -0.495632940986 1.007825032230 Gh(C) -0.952423425816 5.175112491398 -3.280632940986 12.000000000000 Gh(H) -1.926423425816 5.075112491398 -3.251632940986 1.007825032230 Gh(O) -0.613423425816 6.235112491398 -4.158632940986 15.994914619570 Gh(H) -0.766423425816 5.906112491398 -5.072632940986 1.007825032230 Gh(C) -0.310423425816 3.847112491398 -3.685632940986 12.000000000000 Gh(H) 0.658576574184 3.946112491398 -3.774632940986 1.007825032230 Gh(O) -0.885423425816 3.358112491398 -4.911632940986 15.994914619570 Gh(C) 0.191576574184 1.492112491398 -2.906632940986 12.000000000000 Gh(H) 1.080576574184 1.742112491398 -3.195632940986 1.007825032230 Gh(H) 0.272576574184 0.981112491398 -2.085632940986 1.007825032230 Gh(O) -0.417423425816 0.686112491398 -3.898632940986 15.994914619570 Gh(H) -0.128423425816 -0.238887508602 -3.736632940986 1.007825032230 Gh(C) -0.176423425816 3.692112491398 4.274367059014 12.000000000000 Gh(H) 0.788576574184 3.746112491398 4.437367059014 1.007825032230 Gh(C) -0.301423425816 5.342112491398 2.556367059014 12.000000000000 Gh(H) 0.655576574184 5.550112491398 2.537367059014 1.007825032230 Gh(O) -0.690423425816 4.931112491398 3.854367059014 15.994914619570 Gh(C) -0.500423425816 2.574112491398 3.289367059014 12.000000000000 Gh(H) -1.477423425816 2.477112491398 3.245367059014 1.007825032230 Gh(O) 0.053576574184 1.337112491398 3.731367059014 15.994914619570 Gh(H) -0.131423425816 1.283112491398 4.694367059014 1.007825032230 Gh(C) 0.002576574184 2.943112491398 1.909367059014 12.000000000000 Gh(H) 0.976576574184 3.043112491398 1.938367059014 1.007825032230 Gh(O) -0.335423425816 1.883112491398 1.031367059014 15.994914619570 Gh(H) -0.183423425816 2.212112491398 0.117367059014 1.007825032230 Gh(C) -0.639423425816 4.271112491398 1.504367059014 12.000000000000 Gh(H) -1.607423425816 4.172112491398 1.415367059014 1.007825032230 Gh(O) -0.064423425816 4.760112491398 0.278367059014 15.994914619570 Gh(C) -1.140423425816 6.626112491398 2.283367059014 12.000000000000 Gh(H) -2.030423425816 6.376112491398 1.994367059014 1.007825032230 Gh(H) -1.221423425816 7.137112491398 3.104367059014 1.007825032230 Gh(O) -0.532423425816 7.432112491398 1.291367059014 15.994914619570 Gh(H) -0.821423425816 8.357112491398 1.453367059014 1.007825032230 Gh(C) -0.773423425816 4.426112491398 9.464367059014 12.000000000000 Gh(H) -1.738423425816 4.372112491398 9.627367059014 1.007825032230 Gh(O) -0.141423425816 4.641112491398 10.683367059014 15.994914619570 Gh(H) 0.747576574184 4.845112491398 10.488367059014 1.007825032230 Gh(C) -0.647423425816 2.776112491398 7.746367059014 12.000000000000 Gh(H) -1.604423425816 2.568112491398 7.727367059014 1.007825032230 Gh(O) -0.258423425816 3.187112491398 9.044367059014 15.994914619570 Gh(C) -0.449423425816 5.544112491398 8.479367059014 12.000000000000 Gh(H) 0.528576574184 5.641112491398 8.435367059014 1.007825032230 Gh(O) -1.002423425816 6.781112491398 8.921367059014 15.994914619570 Gh(H) -0.818423425816 6.835112491398 9.884367059014 1.007825032230 Gh(C) -0.952423425816 5.175112491398 7.099367059014 12.000000000000 Gh(H) -1.926423425816 5.075112491398 7.128367059014 1.007825032230 Gh(O) -0.613423425816 6.235112491398 6.221367059014 15.994914619570 Gh(H) -0.766423425816 5.906112491398 5.307367059014 1.007825032230 Gh(C) -0.310423425816 3.847112491398 6.694367059014 12.000000000000 Gh(H) 0.658576574184 3.946112491398 6.605367059014 1.007825032230 Gh(O) -0.885423425816 3.358112491398 5.468367059014 15.994914619570 Gh(C) 0.191576574184 1.492112491398 7.473367059014 12.000000000000 Gh(H) 1.080576574184 1.742112491398 7.184367059014 1.007825032230 Gh(H) 0.272576574184 0.981112491398 8.294367059014 1.007825032230 Gh(O) -0.417423425816 0.686112491398 6.481367059014 15.994914619570 Gh(H) -0.128423425816 -0.238887508602 6.643367059014 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00062 B = 0.00034 C = 0.00022 [cm^-1] Rotational constants: A = 18.46733 B = 10.07564 C = 6.54986 [MHz] Nuclear repulsion = 6234.398744469669509 Charge = 0 Multiplicity = 1 Electrons = 354 Nalpha = 177 Nbeta = 177 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 972 Number of basis functions: 2040 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 146 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 70 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 258 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 10728 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 3186 Number of basis functions: 9042 Number of Cartesian functions: 10290 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 4.1661131110E-06. Reciprocal condition number of the overlap matrix is 2.4982609133E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 2040 2040 ------------------------- Total 2040 2040 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2506.67883672799007 -2.50668e+03 0.00000e+00 @DF-RHF iter 1: -2504.06237657500105 2.61646e+00 7.31839e-04 DIIS @DF-RHF iter 2: -2505.01456261351450 -9.52186e-01 3.63358e-04 DIIS @DF-RHF iter 3: -2505.21778537341197 -2.03223e-01 8.21778e-05 DIIS @DF-RHF iter 4: -2505.23398339035839 -1.61980e-02 2.19154e-05 DIIS @DF-RHF iter 5: -2505.23507395210800 -1.09056e-03 5.08472e-06 DIIS @DF-RHF iter 6: -2505.23515346682052 -7.95147e-05 1.71840e-06 DIIS @DF-RHF iter 7: -2505.23516324111688 -9.77430e-06 5.83347e-07 DIIS @DF-RHF iter 8: -2505.23516447033217 -1.22922e-06 1.67044e-07 DIIS @DF-RHF iter 9: -2505.23516458820905 -1.17877e-07 5.09526e-08 DIIS @DF-RHF iter 10: -2505.23516459725670 -9.04765e-09 1.35139e-08 DIIS @DF-RHF iter 11: -2505.23516459799839 -7.41693e-10 5.03406e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.609959 2A -20.608569 3A -20.604134 4A -20.597493 5A -20.597091 6A -20.596281 7A -20.594952 8A -20.594561 9A -20.593002 10A -20.590464 11A -20.589604 12A -20.587232 13A -20.583449 14A -20.577278 15A -20.566995 16A -20.555180 17A -20.554023 18A -20.552089 19A -20.551102 20A -20.550658 21A -20.548204 22A -11.355934 23A -11.354959 24A -11.354823 25A -11.344079 26A -11.308294 27A -11.307171 28A -11.299773 29A -11.299653 30A -11.299049 31A -11.298632 32A -11.298487 33A -11.291872 34A -11.286826 35A -11.284416 36A -11.283496 37A -11.282797 38A -11.282274 39A -11.279472 40A -11.279313 41A -11.277450 42A -11.276671 43A -11.275895 44A -11.275191 45A -11.266399 46A -1.468865 47A -1.465051 48A -1.460699 49A -1.459297 50A -1.402838 51A -1.398108 52A -1.395329 53A -1.393431 54A -1.386817 55A -1.386281 56A -1.384995 57A -1.380359 58A -1.372901 59A -1.368096 60A -1.365283 61A -1.361819 62A -1.360852 63A -1.351667 64A -1.347498 65A -1.340649 66A -1.337611 67A -1.111144 68A -1.103649 69A -1.097182 70A -1.086047 71A -1.068687 72A -1.061266 73A -1.059092 74A -1.056770 75A -0.983738 76A -0.974556 77A -0.961910 78A -0.949806 79A -0.927445 80A -0.914843 81A -0.902066 82A -0.892827 83A -0.887675 84A -0.886606 85A -0.883607 86A -0.876036 87A -0.866428 88A -0.858241 89A -0.851061 90A -0.843919 91A -0.769657 92A -0.763831 93A -0.756832 94A -0.756191 95A -0.752543 96A -0.748055 97A -0.743146 98A -0.740590 99A -0.730043 100A -0.726749 101A -0.725847 102A -0.718384 103A -0.717245 104A -0.714472 105A -0.712789 106A -0.706986 107A -0.704950 108A -0.700799 109A -0.698443 110A -0.694980 111A -0.691780 112A -0.683198 113A -0.677576 114A -0.671689 115A -0.669437 116A -0.666925 117A -0.660384 118A -0.658230 119A -0.649981 120A -0.646648 121A -0.634129 122A -0.624121 123A -0.620889 124A -0.619591 125A -0.617703 126A -0.613467 127A -0.608260 128A -0.607546 129A -0.599664 130A -0.597211 131A -0.592259 132A -0.590600 133A -0.587249 134A -0.586457 135A -0.585425 136A -0.571161 137A -0.569415 138A -0.568207 139A -0.565109 140A -0.561027 141A -0.560693 142A -0.553239 143A -0.548104 144A -0.546246 145A -0.541901 146A -0.540328 147A -0.537284 148A -0.532929 149A -0.521255 150A -0.519717 151A -0.517493 152A -0.516930 153A -0.509618 154A -0.508767 155A -0.507944 156A -0.504826 157A -0.498017 158A -0.487486 159A -0.484497 160A -0.482739 161A -0.479526 162A -0.478257 163A -0.475644 164A -0.473760 165A -0.463989 166A -0.459976 167A -0.457950 168A -0.456388 169A -0.452737 170A -0.450347 171A -0.448774 172A -0.444919 173A -0.443055 174A -0.433799 175A -0.424506 176A -0.423407 177A -0.421880 Virtual: 178A 0.019890 179A 0.025183 180A 0.034431 181A 0.040654 182A 0.042373 183A 0.045908 184A 0.046494 185A 0.047569 186A 0.048632 187A 0.052809 188A 0.054994 189A 0.056321 190A 0.057237 191A 0.059363 192A 0.061348 193A 0.062715 194A 0.064828 195A 0.066547 196A 0.068208 197A 0.070851 198A 0.072409 199A 0.076849 200A 0.077232 201A 0.077796 202A 0.080788 203A 0.081548 204A 0.082992 205A 0.083406 206A 0.086170 207A 0.088328 208A 0.090329 209A 0.092566 210A 0.095231 211A 0.096438 212A 0.096795 213A 0.098877 214A 0.100231 215A 0.101228 216A 0.101870 217A 0.103652 218A 0.104018 219A 0.106286 220A 0.106716 221A 0.109958 222A 0.111928 223A 0.114223 224A 0.116660 225A 0.117301 226A 0.118379 227A 0.119456 228A 0.120726 229A 0.122665 230A 0.123248 231A 0.125248 232A 0.126904 233A 0.128009 234A 0.131902 235A 0.132346 236A 0.133593 237A 0.134273 238A 0.135819 239A 0.136227 240A 0.138293 241A 0.138713 242A 0.141682 243A 0.141931 244A 0.142309 245A 0.144275 246A 0.146935 247A 0.149341 248A 0.150624 249A 0.152196 250A 0.153330 251A 0.155142 252A 0.155841 253A 0.157792 254A 0.159374 255A 0.161080 256A 0.162301 257A 0.163287 258A 0.165012 259A 0.165860 260A 0.168025 261A 0.169247 262A 0.170551 263A 0.172663 264A 0.173763 265A 0.175669 266A 0.176250 267A 0.178661 268A 0.180118 269A 0.180956 270A 0.182602 271A 0.183924 272A 0.184528 273A 0.186584 274A 0.187232 275A 0.188009 276A 0.189229 277A 0.190676 278A 0.192677 279A 0.193481 280A 0.194402 281A 0.194858 282A 0.197186 283A 0.197561 284A 0.199723 285A 0.201091 286A 0.202091 287A 0.204294 288A 0.205437 289A 0.206108 290A 0.206543 291A 0.208070 292A 0.209674 293A 0.210955 294A 0.211939 295A 0.212179 296A 0.214263 297A 0.215251 298A 0.216779 299A 0.218171 300A 0.219006 301A 0.220546 302A 0.220689 303A 0.222477 304A 0.223010 305A 0.223886 306A 0.225600 307A 0.225770 308A 0.227276 309A 0.227902 310A 0.229500 311A 0.231095 312A 0.232082 313A 0.232640 314A 0.234386 315A 0.235581 316A 0.236575 317A 0.238171 318A 0.240219 319A 0.240835 320A 0.241739 321A 0.242823 322A 0.244948 323A 0.245413 324A 0.246623 325A 0.247246 326A 0.248633 327A 0.251235 328A 0.252151 329A 0.253280 330A 0.255069 331A 0.255942 332A 0.256334 333A 0.257901 334A 0.258187 335A 0.259368 336A 0.260870 337A 0.261794 338A 0.262638 339A 0.263306 340A 0.264857 341A 0.265593 342A 0.266583 343A 0.267671 344A 0.267777 345A 0.270073 346A 0.270619 347A 0.272415 348A 0.273730 349A 0.275165 350A 0.276265 351A 0.277102 352A 0.278566 353A 0.279307 354A 0.279703 355A 0.281358 356A 0.281781 357A 0.282716 358A 0.284289 359A 0.284969 360A 0.286602 361A 0.287676 362A 0.288595 363A 0.288997 364A 0.290947 365A 0.292011 366A 0.292466 367A 0.292881 368A 0.294516 369A 0.295393 370A 0.295818 371A 0.297495 372A 0.298775 373A 0.299349 374A 0.301592 375A 0.302683 376A 0.303727 377A 0.304340 378A 0.305805 379A 0.306495 380A 0.307213 381A 0.308053 382A 0.309121 383A 0.310297 384A 0.311486 385A 0.312724 386A 0.313092 387A 0.315383 388A 0.316461 389A 0.317633 390A 0.319304 391A 0.319514 392A 0.319811 393A 0.320589 394A 0.322114 395A 0.322720 396A 0.323683 397A 0.325292 398A 0.325812 399A 0.327280 400A 0.328145 401A 0.328907 402A 0.329607 403A 0.330763 404A 0.331267 405A 0.331643 406A 0.333034 407A 0.333928 408A 0.335248 409A 0.336278 410A 0.338260 411A 0.338605 412A 0.340222 413A 0.340708 414A 0.342679 415A 0.343231 416A 0.344162 417A 0.344263 418A 0.346688 419A 0.347428 420A 0.347783 421A 0.349473 422A 0.350290 423A 0.352753 424A 0.353805 425A 0.353975 426A 0.355812 427A 0.356066 428A 0.356550 429A 0.357276 430A 0.359319 431A 0.359865 432A 0.361972 433A 0.362496 434A 0.363028 435A 0.363559 436A 0.365021 437A 0.367161 438A 0.367686 439A 0.368112 440A 0.368637 441A 0.369322 442A 0.370082 443A 0.372067 444A 0.372880 445A 0.373564 446A 0.375422 447A 0.376869 448A 0.377552 449A 0.379358 450A 0.379615 451A 0.380620 452A 0.382184 453A 0.383281 454A 0.383693 455A 0.385203 456A 0.387043 457A 0.387497 458A 0.387835 459A 0.388529 460A 0.389899 461A 0.391015 462A 0.392035 463A 0.392271 464A 0.393963 465A 0.395198 466A 0.396085 467A 0.397396 468A 0.398035 469A 0.398471 470A 0.399375 471A 0.401302 472A 0.402398 473A 0.403159 474A 0.403985 475A 0.405140 476A 0.406317 477A 0.407824 478A 0.409289 479A 0.410342 480A 0.410846 481A 0.412187 482A 0.413743 483A 0.415458 484A 0.417347 485A 0.417792 486A 0.418234 487A 0.420285 488A 0.421831 489A 0.422258 490A 0.424070 491A 0.424944 492A 0.425043 493A 0.426633 494A 0.427303 495A 0.428581 496A 0.429684 497A 0.431563 498A 0.433305 499A 0.434022 500A 0.435724 501A 0.436435 502A 0.436882 503A 0.437701 504A 0.439121 505A 0.440629 506A 0.440963 507A 0.443234 508A 0.444714 509A 0.445901 510A 0.446235 511A 0.446868 512A 0.448075 513A 0.448608 514A 0.449807 515A 0.452695 516A 0.453911 517A 0.454806 518A 0.455010 519A 0.456908 520A 0.457838 521A 0.459491 522A 0.460413 523A 0.462386 524A 0.463941 525A 0.464081 526A 0.464967 527A 0.466487 528A 0.466754 529A 0.468345 530A 0.468674 531A 0.470989 532A 0.472683 533A 0.473645 534A 0.476212 535A 0.476391 536A 0.477774 537A 0.479653 538A 0.479986 539A 0.481849 540A 0.483816 541A 0.484345 542A 0.485819 543A 0.487062 544A 0.488008 545A 0.489699 546A 0.491030 547A 0.491366 548A 0.493699 549A 0.495147 550A 0.496195 551A 0.497804 552A 0.499743 553A 0.500315 554A 0.501570 555A 0.501720 556A 0.503148 557A 0.504331 558A 0.506036 559A 0.508797 560A 0.509750 561A 0.510699 562A 0.511864 563A 0.512431 564A 0.513174 565A 0.515531 566A 0.516368 567A 0.517143 568A 0.518969 569A 0.519452 570A 0.520875 571A 0.523134 572A 0.524595 573A 0.525495 574A 0.527389 575A 0.527649 576A 0.528180 577A 0.531339 578A 0.532103 579A 0.533029 580A 0.535288 581A 0.536375 582A 0.537085 583A 0.539170 584A 0.540043 585A 0.541919 586A 0.542679 587A 0.543144 588A 0.543940 589A 0.544593 590A 0.547895 591A 0.549412 592A 0.550285 593A 0.553057 594A 0.553914 595A 0.557035 596A 0.558702 597A 0.559801 598A 0.560369 599A 0.562105 600A 0.563405 601A 0.564223 602A 0.566743 603A 0.568408 604A 0.569848 605A 0.570680 606A 0.571047 607A 0.572294 608A 0.573480 609A 0.576878 610A 0.577730 611A 0.579049 612A 0.580218 613A 0.580925 614A 0.582573 615A 0.584443 616A 0.585432 617A 0.585712 618A 0.586279 619A 0.588399 620A 0.588576 621A 0.593643 622A 0.594931 623A 0.595745 624A 0.596470 625A 0.597941 626A 0.600182 627A 0.601841 628A 0.602983 629A 0.605629 630A 0.606360 631A 0.607651 632A 0.608988 633A 0.610911 634A 0.611797 635A 0.612390 636A 0.614167 637A 0.614832 638A 0.616904 639A 0.617922 640A 0.619845 641A 0.620455 642A 0.622204 643A 0.624242 644A 0.625780 645A 0.628192 646A 0.629189 647A 0.630146 648A 0.631052 649A 0.634102 650A 0.636200 651A 0.637180 652A 0.639270 653A 0.639734 654A 0.640746 655A 0.642539 656A 0.644956 657A 0.645286 658A 0.647797 659A 0.649669 660A 0.652314 661A 0.653916 662A 0.655172 663A 0.658893 664A 0.660027 665A 0.661726 666A 0.664706 667A 0.666823 668A 0.668919 669A 0.670288 670A 0.671949 671A 0.672510 672A 0.675960 673A 0.676970 674A 0.680685 675A 0.682868 676A 0.683757 677A 0.686381 678A 0.687758 679A 0.688901 680A 0.689924 681A 0.693115 682A 0.695118 683A 0.696443 684A 0.699017 685A 0.701828 686A 0.702607 687A 0.704173 688A 0.706612 689A 0.709757 690A 0.709967 691A 0.714638 692A 0.715902 693A 0.718347 694A 0.719923 695A 0.723841 696A 0.724281 697A 0.727276 698A 0.728083 699A 0.732985 700A 0.736103 701A 0.736697 702A 0.741068 703A 0.742818 704A 0.746978 705A 0.749455 706A 0.753716 707A 0.755078 708A 0.758979 709A 0.762340 710A 0.764207 711A 0.766700 712A 0.770679 713A 0.774299 714A 0.776575 715A 0.780091 716A 0.782042 717A 0.783380 718A 0.786562 719A 0.788277 720A 0.790372 721A 0.794295 722A 0.796784 723A 0.798949 724A 0.802524 725A 0.807337 726A 0.807961 727A 0.811104 728A 0.813214 729A 0.813955 730A 0.819039 731A 0.819859 732A 0.822532 733A 0.823852 734A 0.825981 735A 0.826730 736A 0.831634 737A 0.833871 738A 0.836157 739A 0.837448 740A 0.840336 741A 0.841030 742A 0.842099 743A 0.842897 744A 0.847516 745A 0.851877 746A 0.852114 747A 0.853477 748A 0.855730 749A 0.858825 750A 0.862147 751A 0.864135 752A 0.865833 753A 0.869546 754A 0.871445 755A 0.872631 756A 0.875298 757A 0.878657 758A 0.882428 759A 0.885683 760A 0.887396 761A 0.888289 762A 0.890486 763A 0.895857 764A 0.897121 765A 0.897352 766A 0.903414 767A 0.903806 768A 0.906773 769A 0.908283 770A 0.910165 771A 0.911382 772A 0.914832 773A 0.917517 774A 0.919049 775A 0.920257 776A 0.921744 777A 0.925210 778A 0.925702 779A 0.927892 780A 0.929899 781A 0.931868 782A 0.934733 783A 0.935987 784A 0.938358 785A 0.941402 786A 0.942732 787A 0.944779 788A 0.947998 789A 0.949279 790A 0.950305 791A 0.953583 792A 0.955446 793A 0.958319 794A 0.961639 795A 0.963232 796A 0.966633 797A 0.970175 798A 0.971430 799A 0.976415 800A 0.978464 801A 0.979864 802A 0.982543 803A 0.985191 804A 0.985583 805A 0.987516 806A 0.990947 807A 0.994243 808A 0.996743 809A 0.998646 810A 1.000404 811A 1.001182 812A 1.004533 813A 1.006239 814A 1.009317 815A 1.011220 816A 1.014494 817A 1.014941 818A 1.016434 819A 1.016832 820A 1.017323 821A 1.020236 822A 1.022248 823A 1.023495 824A 1.028275 825A 1.028744 826A 1.029993 827A 1.031215 828A 1.033663 829A 1.036918 830A 1.037565 831A 1.039125 832A 1.043920 833A 1.045912 834A 1.047302 835A 1.048474 836A 1.053416 837A 1.054208 838A 1.055909 839A 1.060378 840A 1.062517 841A 1.063233 842A 1.069098 843A 1.071082 844A 1.073556 845A 1.076167 846A 1.077504 847A 1.079595 848A 1.080973 849A 1.084644 850A 1.085460 851A 1.087188 852A 1.092670 853A 1.095378 854A 1.096279 855A 1.098349 856A 1.101448 857A 1.105196 858A 1.105974 859A 1.108374 860A 1.111136 861A 1.114966 862A 1.116357 863A 1.118253 864A 1.118960 865A 1.120049 866A 1.122933 867A 1.123531 868A 1.125661 869A 1.128108 870A 1.131062 871A 1.132126 872A 1.134111 873A 1.135866 874A 1.137272 875A 1.139193 876A 1.141615 877A 1.143433 878A 1.145791 879A 1.146795 880A 1.148452 881A 1.150458 882A 1.151597 883A 1.152312 884A 1.154553 885A 1.156111 886A 1.156610 887A 1.159542 888A 1.161391 889A 1.162707 890A 1.165573 891A 1.166724 892A 1.170734 893A 1.171552 894A 1.173449 895A 1.173997 896A 1.175011 897A 1.177480 898A 1.178764 899A 1.181565 900A 1.183140 901A 1.187408 902A 1.191373 903A 1.192693 904A 1.193552 905A 1.195853 906A 1.197379 907A 1.199718 908A 1.202814 909A 1.204370 910A 1.206789 911A 1.210958 912A 1.211656 913A 1.213474 914A 1.215916 915A 1.219433 916A 1.221820 917A 1.224389 918A 1.225290 919A 1.229410 920A 1.231817 921A 1.234434 922A 1.239765 923A 1.244687 924A 1.247986 925A 1.249550 926A 1.250717 927A 1.260181 928A 1.264383 929A 1.267638 930A 1.271221 931A 1.275822 932A 1.278038 933A 1.279843 934A 1.282688 935A 1.284356 936A 1.289028 937A 1.291692 938A 1.292367 939A 1.295543 940A 1.299140 941A 1.305368 942A 1.308535 943A 1.311447 944A 1.312778 945A 1.314735 946A 1.316994 947A 1.323677 948A 1.324303 949A 1.326112 950A 1.333188 951A 1.336850 952A 1.338551 953A 1.341454 954A 1.345248 955A 1.350356 956A 1.355767 957A 1.361029 958A 1.365366 959A 1.372097 960A 1.374786 961A 1.380345 962A 1.382844 963A 1.386827 964A 1.391074 965A 1.398372 966A 1.400422 967A 1.401148 968A 1.409806 969A 1.411096 970A 1.416065 971A 1.427532 972A 1.429148 973A 1.433997 974A 1.434725 975A 1.438927 976A 1.439732 977A 1.446466 978A 1.449432 979A 1.452519 980A 1.457508 981A 1.459320 982A 1.461968 983A 1.466131 984A 1.472470 985A 1.474662 986A 1.482705 987A 1.484107 988A 1.486902 989A 1.493461 990A 1.497727 991A 1.500248 992A 1.503043 993A 1.506114 994A 1.510248 995A 1.511268 996A 1.514879 997A 1.516152 998A 1.519781 999A 1.520813 1000A 1.521856 1001A 1.524884 1002A 1.528154 1003A 1.534376 1004A 1.537109 1005A 1.539267 1006A 1.542231 1007A 1.548120 1008A 1.550145 1009A 1.552500 1010A 1.554635 1011A 1.556396 1012A 1.558346 1013A 1.560907 1014A 1.568199 1015A 1.570210 1016A 1.574210 1017A 1.575215 1018A 1.578905 1019A 1.583564 1020A 1.587971 1021A 1.595347 1022A 1.599023 1023A 1.601716 1024A 1.606561 1025A 1.607877 1026A 1.613881 1027A 1.614726 1028A 1.616760 1029A 1.623226 1030A 1.627458 1031A 1.629050 1032A 1.632687 1033A 1.634069 1034A 1.637587 1035A 1.640318 1036A 1.646473 1037A 1.652756 1038A 1.654574 1039A 1.660480 1040A 1.661598 1041A 1.663661 1042A 1.669060 1043A 1.672845 1044A 1.676684 1045A 1.678165 1046A 1.679915 1047A 1.685465 1048A 1.686986 1049A 1.692108 1050A 1.693102 1051A 1.697613 1052A 1.699026 1053A 1.704368 1054A 1.705769 1055A 1.707382 1056A 1.709834 1057A 1.719738 1058A 1.723888 1059A 1.726201 1060A 1.730386 1061A 1.734265 1062A 1.735849 1063A 1.739075 1064A 1.743213 1065A 1.744315 1066A 1.748635 1067A 1.752837 1068A 1.753927 1069A 1.755616 1070A 1.759437 1071A 1.761435 1072A 1.765837 1073A 1.767276 1074A 1.769920 1075A 1.772398 1076A 1.774174 1077A 1.775921 1078A 1.777053 1079A 1.779297 1080A 1.783045 1081A 1.785559 1082A 1.787610 1083A 1.791964 1084A 1.793875 1085A 1.795199 1086A 1.797797 1087A 1.799030 1088A 1.801770 1089A 1.804640 1090A 1.805800 1091A 1.807311 1092A 1.812080 1093A 1.815569 1094A 1.818338 1095A 1.821971 1096A 1.823368 1097A 1.825101 1098A 1.827369 1099A 1.829215 1100A 1.831718 1101A 1.834536 1102A 1.835711 1103A 1.838066 1104A 1.839975 1105A 1.841387 1106A 1.844685 1107A 1.849939 1108A 1.850992 1109A 1.851303 1110A 1.852883 1111A 1.857376 1112A 1.858280 1113A 1.862268 1114A 1.862435 1115A 1.864964 1116A 1.869409 1117A 1.871936 1118A 1.872928 1119A 1.875444 1120A 1.878587 1121A 1.883308 1122A 1.884827 1123A 1.887052 1124A 1.888365 1125A 1.891999 1126A 1.894458 1127A 1.896428 1128A 1.899672 1129A 1.902836 1130A 1.906053 1131A 1.906659 1132A 1.910239 1133A 1.913125 1134A 1.916716 1135A 1.917582 1136A 1.920891 1137A 1.922997 1138A 1.927692 1139A 1.928611 1140A 1.929633 1141A 1.932056 1142A 1.935826 1143A 1.937086 1144A 1.941421 1145A 1.946137 1146A 1.947884 1147A 1.950781 1148A 1.952739 1149A 1.954542 1150A 1.955881 1151A 1.957019 1152A 1.958356 1153A 1.960275 1154A 1.961302 1155A 1.966939 1156A 1.967824 1157A 1.969305 1158A 1.971852 1159A 1.976310 1160A 1.978410 1161A 1.980548 1162A 1.982999 1163A 1.983881 1164A 1.990695 1165A 1.991869 1166A 1.995319 1167A 1.997722 1168A 1.999863 1169A 2.001899 1170A 2.002738 1171A 2.005929 1172A 2.008129 1173A 2.013095 1174A 2.016270 1175A 2.020660 1176A 2.020999 1177A 2.023550 1178A 2.025041 1179A 2.026298 1180A 2.027223 1181A 2.031103 1182A 2.033499 1183A 2.035026 1184A 2.038649 1185A 2.039388 1186A 2.041881 1187A 2.045103 1188A 2.047010 1189A 2.047484 1190A 2.049938 1191A 2.053001 1192A 2.056727 1193A 2.057962 1194A 2.061373 1195A 2.062447 1196A 2.063790 1197A 2.066307 1198A 2.066644 1199A 2.072346 1200A 2.072939 1201A 2.076056 1202A 2.078602 1203A 2.079358 1204A 2.081560 1205A 2.086059 1206A 2.087969 1207A 2.089534 1208A 2.090825 1209A 2.093901 1210A 2.095756 1211A 2.098286 1212A 2.099503 1213A 2.102213 1214A 2.102596 1215A 2.105722 1216A 2.107705 1217A 2.108075 1218A 2.112443 1219A 2.114399 1220A 2.118375 1221A 2.120798 1222A 2.121621 1223A 2.124004 1224A 2.126947 1225A 2.127649 1226A 2.129578 1227A 2.131750 1228A 2.132560 1229A 2.133581 1230A 2.137309 1231A 2.140291 1232A 2.142666 1233A 2.143383 1234A 2.143771 1235A 2.145842 1236A 2.149980 1237A 2.152426 1238A 2.153763 1239A 2.156316 1240A 2.157611 1241A 2.161347 1242A 2.163096 1243A 2.165608 1244A 2.167738 1245A 2.170206 1246A 2.173288 1247A 2.176433 1248A 2.177748 1249A 2.179249 1250A 2.181530 1251A 2.183474 1252A 2.185781 1253A 2.188001 1254A 2.191173 1255A 2.192504 1256A 2.196728 1257A 2.197353 1258A 2.201083 1259A 2.203792 1260A 2.205921 1261A 2.208671 1262A 2.209356 1263A 2.212294 1264A 2.217190 1265A 2.218239 1266A 2.219944 1267A 2.222246 1268A 2.224062 1269A 2.227435 1270A 2.231107 1271A 2.232227 1272A 2.234238 1273A 2.235997 1274A 2.238399 1275A 2.239187 1276A 2.241051 1277A 2.243747 1278A 2.244381 1279A 2.246031 1280A 2.249151 1281A 2.249604 1282A 2.250683 1283A 2.256650 1284A 2.257999 1285A 2.258813 1286A 2.261310 1287A 2.262605 1288A 2.266751 1289A 2.268209 1290A 2.269187 1291A 2.273353 1292A 2.275138 1293A 2.277144 1294A 2.280344 1295A 2.282102 1296A 2.285047 1297A 2.286507 1298A 2.287086 1299A 2.290637 1300A 2.293132 1301A 2.293971 1302A 2.296086 1303A 2.298541 1304A 2.299353 1305A 2.301603 1306A 2.302580 1307A 2.306092 1308A 2.308517 1309A 2.310090 1310A 2.312362 1311A 2.314483 1312A 2.315648 1313A 2.316413 1314A 2.319503 1315A 2.321521 1316A 2.324730 1317A 2.326792 1318A 2.328107 1319A 2.330301 1320A 2.330778 1321A 2.332807 1322A 2.335432 1323A 2.337759 1324A 2.338723 1325A 2.340658 1326A 2.343197 1327A 2.344581 1328A 2.347963 1329A 2.349031 1330A 2.351720 1331A 2.352632 1332A 2.356245 1333A 2.356793 1334A 2.359081 1335A 2.361614 1336A 2.365276 1337A 2.367359 1338A 2.368371 1339A 2.370307 1340A 2.372096 1341A 2.372296 1342A 2.377260 1343A 2.379143 1344A 2.381241 1345A 2.384723 1346A 2.386831 1347A 2.389452 1348A 2.391566 1349A 2.392527 1350A 2.395566 1351A 2.397219 1352A 2.398781 1353A 2.400194 1354A 2.401249 1355A 2.407608 1356A 2.409084 1357A 2.412845 1358A 2.413828 1359A 2.415535 1360A 2.419301 1361A 2.422348 1362A 2.424355 1363A 2.426837 1364A 2.427519 1365A 2.431073 1366A 2.433694 1367A 2.436008 1368A 2.437158 1369A 2.439586 1370A 2.442844 1371A 2.446100 1372A 2.447652 1373A 2.451002 1374A 2.452889 1375A 2.456262 1376A 2.458087 1377A 2.460325 1378A 2.463116 1379A 2.468659 1380A 2.470371 1381A 2.471864 1382A 2.475387 1383A 2.475787 1384A 2.478740 1385A 2.480835 1386A 2.481991 1387A 2.486006 1388A 2.487481 1389A 2.491215 1390A 2.493007 1391A 2.496465 1392A 2.498783 1393A 2.501124 1394A 2.505354 1395A 2.505951 1396A 2.507869 1397A 2.511074 1398A 2.512224 1399A 2.517258 1400A 2.518646 1401A 2.524210 1402A 2.527779 1403A 2.528830 1404A 2.535906 1405A 2.538134 1406A 2.540529 1407A 2.541998 1408A 2.546163 1409A 2.547533 1410A 2.548431 1411A 2.551089 1412A 2.555941 1413A 2.559500 1414A 2.561768 1415A 2.564687 1416A 2.565539 1417A 2.566818 1418A 2.571971 1419A 2.575922 1420A 2.578513 1421A 2.583423 1422A 2.585559 1423A 2.590231 1424A 2.591546 1425A 2.592343 1426A 2.595002 1427A 2.601726 1428A 2.602003 1429A 2.606343 1430A 2.610195 1431A 2.611555 1432A 2.616199 1433A 2.618213 1434A 2.622565 1435A 2.624946 1436A 2.626928 1437A 2.627808 1438A 2.630531 1439A 2.632625 1440A 2.635581 1441A 2.637273 1442A 2.642281 1443A 2.643253 1444A 2.647018 1445A 2.650065 1446A 2.652424 1447A 2.653086 1448A 2.654829 1449A 2.661520 1450A 2.663442 1451A 2.667113 1452A 2.669389 1453A 2.672169 1454A 2.678929 1455A 2.679543 1456A 2.683159 1457A 2.683747 1458A 2.684833 1459A 2.687058 1460A 2.690340 1461A 2.693226 1462A 2.694095 1463A 2.696475 1464A 2.698473 1465A 2.701947 1466A 2.703628 1467A 2.706524 1468A 2.708024 1469A 2.711242 1470A 2.714844 1471A 2.717269 1472A 2.717982 1473A 2.719441 1474A 2.728218 1475A 2.730906 1476A 2.733490 1477A 2.737636 1478A 2.741294 1479A 2.742315 1480A 2.746457 1481A 2.747839 1482A 2.751179 1483A 2.755133 1484A 2.757098 1485A 2.761268 1486A 2.763500 1487A 2.766536 1488A 2.766881 1489A 2.771424 1490A 2.774914 1491A 2.777216 1492A 2.779423 1493A 2.782691 1494A 2.783698 1495A 2.790245 1496A 2.794613 1497A 2.797275 1498A 2.799657 1499A 2.801283 1500A 2.802801 1501A 2.805521 1502A 2.809573 1503A 2.813893 1504A 2.815743 1505A 2.819500 1506A 2.820693 1507A 2.823877 1508A 2.825774 1509A 2.833149 1510A 2.835644 1511A 2.838675 1512A 2.841081 1513A 2.844053 1514A 2.847099 1515A 2.851378 1516A 2.855252 1517A 2.858647 1518A 2.864034 1519A 2.868625 1520A 2.873567 1521A 2.875936 1522A 2.878368 1523A 2.879675 1524A 2.883308 1525A 2.888784 1526A 2.891651 1527A 2.893178 1528A 2.898186 1529A 2.900829 1530A 2.906933 1531A 2.907536 1532A 2.913857 1533A 2.915834 1534A 2.920207 1535A 2.928608 1536A 2.932562 1537A 2.939606 1538A 2.945806 1539A 2.951362 1540A 2.953917 1541A 2.967447 1542A 2.971103 1543A 2.978039 1544A 2.983088 1545A 2.993881 1546A 2.997845 1547A 3.001946 1548A 3.004978 1549A 3.008635 1550A 3.011151 1551A 3.016729 1552A 3.017127 1553A 3.021191 1554A 3.024877 1555A 3.025763 1556A 3.030464 1557A 3.040651 1558A 3.041238 1559A 3.049560 1560A 3.050922 1561A 3.057601 1562A 3.064036 1563A 3.069973 1564A 3.075029 1565A 3.078260 1566A 3.085495 1567A 3.095485 1568A 3.113751 1569A 3.121218 1570A 3.132138 1571A 3.139679 1572A 3.143937 1573A 3.144710 1574A 3.146221 1575A 3.149542 1576A 3.155631 1577A 3.162805 1578A 3.163107 1579A 3.169665 1580A 3.172649 1581A 3.173960 1582A 3.181694 1583A 3.185806 1584A 3.186897 1585A 3.189579 1586A 3.192762 1587A 3.193575 1588A 3.198679 1589A 3.202132 1590A 3.208006 1591A 3.211166 1592A 3.213226 1593A 3.214587 1594A 3.219382 1595A 3.220193 1596A 3.229440 1597A 3.230153 1598A 3.235086 1599A 3.238475 1600A 3.240288 1601A 3.243460 1602A 3.245699 1603A 3.248228 1604A 3.250233 1605A 3.255541 1606A 3.258401 1607A 3.264109 1608A 3.268517 1609A 3.271162 1610A 3.271920 1611A 3.274269 1612A 3.279299 1613A 3.281441 1614A 3.284204 1615A 3.287134 1616A 3.291555 1617A 3.294348 1618A 3.297519 1619A 3.300344 1620A 3.302365 1621A 3.304240 1622A 3.306333 1623A 3.309768 1624A 3.311251 1625A 3.313422 1626A 3.315041 1627A 3.317233 1628A 3.321631 1629A 3.322591 1630A 3.325207 1631A 3.327105 1632A 3.328701 1633A 3.330086 1634A 3.332893 1635A 3.334646 1636A 3.339009 1637A 3.345821 1638A 3.346206 1639A 3.349803 1640A 3.351460 1641A 3.353192 1642A 3.357784 1643A 3.361129 1644A 3.363451 1645A 3.368866 1646A 3.370800 1647A 3.373596 1648A 3.375937 1649A 3.379468 1650A 3.384672 1651A 3.386376 1652A 3.388368 1653A 3.392699 1654A 3.396001 1655A 3.398356 1656A 3.399235 1657A 3.405716 1658A 3.407905 1659A 3.414223 1660A 3.418186 1661A 3.425958 1662A 3.429665 1663A 3.430120 1664A 3.430536 1665A 3.437737 1666A 3.438663 1667A 3.439581 1668A 3.442327 1669A 3.444135 1670A 3.450718 1671A 3.451457 1672A 3.456134 1673A 3.457266 1674A 3.460284 1675A 3.463237 1676A 3.466412 1677A 3.468427 1678A 3.485201 1679A 3.488686 1680A 3.496039 1681A 3.504824 1682A 3.505834 1683A 3.515251 1684A 3.520690 1685A 3.524303 1686A 3.525733 1687A 3.537996 1688A 3.548069 1689A 3.551186 1690A 3.553756 1691A 3.556534 1692A 3.560471 1693A 3.562519 1694A 3.564957 1695A 3.578609 1696A 3.580579 1697A 3.586100 1698A 3.587456 1699A 3.590364 1700A 3.592345 1701A 3.593406 1702A 3.598897 1703A 3.604315 1704A 3.607213 1705A 3.614545 1706A 3.629088 1707A 3.638548 1708A 3.641940 1709A 3.646614 1710A 3.648195 1711A 3.648670 1712A 3.660083 1713A 3.662994 1714A 3.669706 1715A 3.675857 1716A 3.679059 1717A 3.689482 1718A 3.692174 1719A 3.695133 1720A 3.698511 1721A 3.702132 1722A 3.704396 1723A 3.707662 1724A 3.717421 1725A 3.719976 1726A 3.726352 1727A 3.735560 1728A 3.741452 1729A 3.751702 1730A 3.762760 1731A 3.763933 1732A 3.768406 1733A 3.770216 1734A 3.771953 1735A 3.775654 1736A 3.785115 1737A 3.787371 1738A 3.794221 1739A 3.799850 1740A 3.805138 1741A 3.814930 1742A 3.819595 1743A 3.827657 1744A 3.833669 1745A 3.842856 1746A 3.847628 1747A 3.850010 1748A 3.851505 1749A 3.855790 1750A 3.857313 1751A 3.860261 1752A 3.865344 1753A 3.875397 1754A 3.886644 1755A 3.887194 1756A 3.897917 1757A 3.914037 1758A 3.915203 1759A 3.926236 1760A 3.933697 1761A 3.942726 1762A 3.960943 1763A 3.968508 1764A 3.970657 1765A 3.973689 1766A 3.997386 1767A 4.000678 1768A 4.004596 1769A 4.008412 1770A 4.024125 1771A 4.030608 1772A 4.045842 1773A 4.067054 1774A 4.075799 1775A 4.096727 1776A 4.113747 1777A 4.142098 1778A 4.142975 1779A 4.144556 1780A 4.154730 1781A 4.163399 1782A 4.196794 1783A 4.200220 1784A 4.204557 1785A 4.211794 1786A 4.223800 1787A 4.224316 1788A 4.229601 1789A 4.234538 1790A 4.253634 1791A 4.258740 1792A 4.273077 1793A 4.310090 1794A 4.318750 1795A 4.342563 1796A 4.394823 1797A 4.401195 1798A 4.403587 1799A 4.408046 1800A 4.423775 1801A 4.446146 1802A 4.450964 1803A 4.453284 1804A 4.471438 1805A 4.477755 1806A 4.489706 1807A 4.490355 1808A 4.496387 1809A 4.497461 1810A 4.503964 1811A 4.511460 1812A 4.513226 1813A 4.516357 1814A 4.521455 1815A 4.522393 1816A 4.542125 1817A 4.546035 1818A 4.550748 1819A 4.553737 1820A 4.556836 1821A 4.561762 1822A 4.574103 1823A 4.582424 1824A 4.591854 1825A 4.601250 1826A 4.616075 1827A 4.620492 1828A 4.626488 1829A 4.629911 1830A 4.634588 1831A 4.638813 1832A 4.647269 1833A 4.651833 1834A 4.662288 1835A 4.665803 1836A 4.670959 1837A 4.677322 1838A 4.684579 1839A 4.707324 1840A 4.710017 1841A 4.720438 1842A 4.723112 1843A 4.731597 1844A 4.737898 1845A 4.747181 1846A 4.755269 1847A 4.762629 1848A 4.764461 1849A 4.777188 1850A 4.788802 1851A 4.793255 1852A 4.793611 1853A 4.802786 1854A 4.808213 1855A 4.809658 1856A 4.819670 1857A 4.835739 1858A 4.844827 1859A 4.874620 1860A 4.877640 1861A 4.884417 1862A 4.888526 1863A 4.996098 1864A 5.018532 1865A 5.061289 1866A 5.066492 1867A 5.074924 1868A 5.084537 1869A 5.085504 1870A 5.104512 1871A 5.114230 1872A 5.121196 1873A 5.141140 1874A 5.146206 1875A 5.153818 1876A 5.156023 1877A 5.179639 1878A 5.193013 1879A 5.197145 1880A 5.201449 1881A 5.218981 1882A 5.227359 1883A 5.270615 1884A 5.272881 1885A 5.307071 1886A 5.328679 1887A 5.357472 1888A 5.357893 1889A 5.365726 1890A 5.368052 1891A 5.374446 1892A 5.383238 1893A 5.393860 1894A 5.399643 1895A 5.408721 1896A 5.412813 1897A 5.418815 1898A 5.435186 1899A 5.453100 1900A 5.461340 1901A 5.508165 1902A 5.529386 1903A 5.534323 1904A 5.545665 1905A 5.546599 1906A 5.562190 1907A 5.564817 1908A 5.576969 1909A 5.582749 1910A 5.588658 1911A 5.596129 1912A 5.604465 1913A 5.618386 1914A 5.627295 1915A 5.644985 1916A 5.651258 1917A 5.664130 1918A 5.675304 1919A 5.683647 1920A 5.695644 1921A 5.702705 1922A 5.707833 1923A 5.711463 1924A 5.718456 1925A 5.729665 1926A 5.744715 1927A 5.766018 1928A 5.769744 1929A 5.780933 1930A 5.792047 1931A 5.796648 1932A 5.809584 1933A 5.839487 1934A 5.852788 1935A 5.855155 1936A 5.863044 1937A 5.868554 1938A 5.881004 1939A 5.901296 1940A 5.917167 1941A 5.941827 1942A 5.944601 1943A 5.956002 1944A 5.964318 1945A 5.969919 1946A 5.976235 1947A 5.978868 1948A 5.993067 1949A 6.014288 1950A 6.029541 1951A 6.056171 1952A 6.065454 1953A 6.074210 1954A 6.087899 1955A 6.091285 1956A 6.093835 1957A 6.121204 1958A 6.125726 1959A 6.127488 1960A 6.144484 1961A 6.149646 1962A 6.158340 1963A 6.167785 1964A 6.181810 1965A 6.183942 1966A 6.200546 1967A 6.202559 1968A 6.208617 1969A 6.212821 1970A 6.240861 1971A 6.251747 1972A 6.263530 1973A 6.268618 1974A 6.284416 1975A 6.475353 1976A 6.496409 1977A 6.524717 1978A 6.539537 1979A 6.622124 1980A 6.649117 1981A 6.666161 1982A 6.709881 1983A 6.742123 1984A 6.747078 1985A 6.759930 1986A 6.763688 1987A 6.830295 1988A 6.842351 1989A 6.893073 1990A 6.938548 1991A 6.954170 1992A 6.982424 1993A 6.989097 1994A 6.991222 1995A 7.070768 1996A 18.174674 1997A 18.177581 1998A 18.187675 1999A 18.191827 2000A 18.243482 2001A 18.246555 2002A 18.258076 2003A 18.268544 2004A 18.394090 2005A 18.399583 2006A 18.405449 2007A 18.418332 2008A 18.504772 2009A 18.517822 2010A 18.523435 2011A 18.529039 2012A 18.613590 2013A 18.627574 2014A 18.646219 2015A 18.654482 2016A 18.724310 2017A 18.732432 2018A 18.751741 2019A 18.772536 2020A 33.490243 2021A 33.494833 2022A 33.497420 2023A 33.504578 2024A 33.510514 2025A 33.512056 2026A 33.513336 2027A 33.515318 2028A 33.517454 2029A 33.520200 2030A 33.520469 2031A 33.522919 2032A 33.527800 2033A 33.530294 2034A 33.540710 2035A 33.545347 2036A 33.546130 2037A 33.551261 2038A 33.552771 2039A 33.576393 2040A 33.582829 Final Occupation by Irrep: A DOCC [ 177 ] @DF-RHF Final Energy: -2505.23516459799839 => Energetics <= Nuclear Repulsion Energy = 6234.3987444696695093 One-Electron Energy = -15865.3776111459992535 Two-Electron Energy = 7125.7437020783318076 Total Energy = -2505.2351645979988461 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 311.6614 Y: -2725.3898 Z: -4.0574 Electronic Dipole Moment: [e a0] X: -311.1496 Y: 2724.9950 Z: 4.9230 Dipole Moment: [e a0] X: 0.5118 Y: -0.3948 Z: 0.8656 Total: 1.0803 Dipole Moment: [D] X: 1.3009 Y: -1.0035 Z: 2.2002 Total: 2.7460 *** tstop() called on dmc34.asc.edu at Sat Nov 26 19:57:18 2022 Module time: user time = 19851.59 seconds = 330.86 minutes system time = 853.27 seconds = 14.22 minutes total time = 7996 seconds = 133.27 minutes Total time: user time = 61896.44 seconds = 1031.61 minutes system time = 2568.06 seconds = 42.80 minutes total time = 19992 seconds = 333.20 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 164 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 36 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 232 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.752576574184 -4.455887508602 -6.105632940986 12.000000000000 Gh(H) 1.716576574184 -4.401887508602 -5.942632940986 1.007825032230 Gh(C) 0.626576574184 -2.806887508602 -7.823632940986 12.000000000000 Gh(H) 1.583576574184 -2.597887508602 -7.842632940986 1.007825032230 Gh(O) 0.237576574184 -3.216887508602 -6.525632940986 15.994914619570 Gh(C) 0.428576574184 -5.573887508602 -7.090632940986 12.000000000000 Gh(H) -0.549423425816 -5.671887508602 -7.134632940986 1.007825032230 Gh(O) 0.981576574184 -6.810887508602 -6.648632940986 15.994914619570 Gh(H) 0.797576574184 -6.864887508602 -5.685632940986 1.007825032230 Gh(C) 0.931576574184 -5.205887508602 -8.470632940986 12.000000000000 Gh(H) 1.905576574184 -5.104887508602 -8.441632940986 1.007825032230 Gh(O) 0.592576574184 -6.264887508602 -9.348632940986 15.994914619570 Gh(H) 0.744576574184 -5.936887508602 -10.262632940986 1.007825032230 Gh(C) 0.289576574184 -3.876887508602 -8.875632940986 12.000000000000 Gh(H) -0.679423425816 -3.975887508602 -8.964632940986 1.007825032230 Gh(O) 0.864576574184 -3.388887508602 -10.101632940986 15.994914619570 Gh(H) 0.895576574184 -4.124887508602 -10.764632940986 1.007825032230 Gh(C) -0.212423425816 -1.522887508602 -8.096632940986 12.000000000000 Gh(H) -1.101423425816 -1.772887508602 -8.385632940986 1.007825032230 Gh(H) -0.293423425816 -1.010887508602 -7.275632940986 1.007825032230 Gh(O) 0.396576574184 -0.715887508602 -9.088632940986 15.994914619570 Gh(H) 0.107576574184 0.209112491398 -8.926632940986 1.007825032230 Gh(C) 0.154576574184 -3.722887508602 -0.915632940986 12.000000000000 Gh(H) -0.809423425816 -3.775887508602 -0.752632940986 1.007825032230 Gh(C) 0.280576574184 -5.371887508602 -2.633632940986 12.000000000000 Gh(H) -0.676423425816 -5.579887508602 -2.652632940986 1.007825032230 Gh(O) 0.669576574184 -4.960887508602 -1.335632940986 15.994914619570 Gh(C) 0.479576574184 -2.604887508602 -1.900632940986 12.000000000000 Gh(H) 1.456576574184 -2.506887508602 -1.944632940986 1.007825032230 Gh(O) -0.074423425816 -1.367887508602 -1.458632940986 15.994914619570 Gh(H) 0.110576574184 -1.312887508602 -0.495632940986 1.007825032230 Gh(C) -0.023423425816 -2.972887508602 -3.280632940986 12.000000000000 Gh(H) -0.997423425816 -3.072887508602 -3.251632940986 1.007825032230 Gh(O) 0.314576574184 -1.913887508602 -4.158632940986 15.994914619570 Gh(H) 0.162576574184 -2.241887508602 -5.072632940986 1.007825032230 Gh(C) 0.617576574184 -4.300887508602 -3.685632940986 12.000000000000 Gh(H) 1.586576574184 -4.202887508602 -3.774632940986 1.007825032230 Gh(O) 0.042576574184 -4.789887508602 -4.911632940986 15.994914619570 Gh(C) 1.119576574184 -6.655887508602 -2.906632940986 12.000000000000 Gh(H) 2.008576574184 -6.405887508602 -3.195632940986 1.007825032230 Gh(H) 1.200576574184 -7.167887508602 -2.085632940986 1.007825032230 Gh(O) 0.510576574184 -7.462887508602 -3.898632940986 15.994914619570 Gh(H) 0.800576574184 -8.387887508602 -3.736632940986 1.007825032230 Gh(C) 0.752576574184 -4.455887508602 4.274367059014 12.000000000000 Gh(H) 1.716576574184 -4.401887508602 4.437367059014 1.007825032230 Gh(C) 0.626576574184 -2.806887508602 2.556367059014 12.000000000000 Gh(H) 1.583576574184 -2.597887508602 2.537367059014 1.007825032230 Gh(O) 0.237576574184 -3.216887508602 3.854367059014 15.994914619570 Gh(C) 0.428576574184 -5.573887508602 3.289367059014 12.000000000000 Gh(H) -0.549423425816 -5.671887508602 3.245367059014 1.007825032230 Gh(O) 0.981576574184 -6.810887508602 3.731367059014 15.994914619570 Gh(H) 0.797576574184 -6.864887508602 4.694367059014 1.007825032230 Gh(C) 0.931576574184 -5.205887508602 1.909367059014 12.000000000000 Gh(H) 1.905576574184 -5.104887508602 1.938367059014 1.007825032230 Gh(O) 0.592576574184 -6.264887508602 1.031367059014 15.994914619570 Gh(H) 0.744576574184 -5.936887508602 0.117367059014 1.007825032230 Gh(C) 0.289576574184 -3.876887508602 1.504367059014 12.000000000000 Gh(H) -0.679423425816 -3.975887508602 1.415367059014 1.007825032230 Gh(O) 0.864576574184 -3.388887508602 0.278367059014 15.994914619570 Gh(C) -0.212423425816 -1.522887508602 2.283367059014 12.000000000000 Gh(H) -1.101423425816 -1.772887508602 1.994367059014 1.007825032230 Gh(H) -0.293423425816 -1.010887508602 3.104367059014 1.007825032230 Gh(O) 0.396576574184 -0.715887508602 1.291367059014 15.994914619570 Gh(H) 0.107576574184 0.209112491398 1.453367059014 1.007825032230 Gh(C) 0.154576574184 -3.722887508602 9.464367059014 12.000000000000 Gh(H) -0.809423425816 -3.775887508602 9.627367059014 1.007825032230 Gh(O) 0.786576574184 -3.508887508602 10.683367059014 15.994914619570 Gh(H) 1.675576574184 -3.304887508602 10.488367059014 1.007825032230 Gh(C) 0.280576574184 -5.371887508602 7.746367059014 12.000000000000 Gh(H) -0.676423425816 -5.579887508602 7.727367059014 1.007825032230 Gh(O) 0.669576574184 -4.960887508602 9.044367059014 15.994914619570 Gh(C) 0.479576574184 -2.604887508602 8.479367059014 12.000000000000 Gh(H) 1.456576574184 -2.506887508602 8.435367059014 1.007825032230 Gh(O) -0.074423425816 -1.367887508602 8.921367059014 15.994914619570 Gh(H) 0.110576574184 -1.312887508602 9.884367059014 1.007825032230 Gh(C) -0.023423425816 -2.972887508602 7.099367059014 12.000000000000 Gh(H) -0.997423425816 -3.072887508602 7.128367059014 1.007825032230 Gh(O) 0.314576574184 -1.913887508602 6.221367059014 15.994914619570 Gh(H) 0.162576574184 -2.241887508602 5.307367059014 1.007825032230 Gh(C) 0.617576574184 -4.300887508602 6.694367059014 12.000000000000 Gh(H) 1.586576574184 -4.202887508602 6.605367059014 1.007825032230 Gh(O) 0.042576574184 -4.789887508602 5.468367059014 15.994914619570 Gh(C) 1.119576574184 -6.655887508602 7.473367059014 12.000000000000 Gh(H) 2.008576574184 -6.405887508602 7.184367059014 1.007825032230 Gh(H) 1.200576574184 -7.167887508602 8.294367059014 1.007825032230 Gh(O) 0.510576574184 -7.462887508602 6.481367059014 15.994914619570 Gh(H) 0.800576574184 -8.387887508602 6.643367059014 1.007825032230 C -0.176423425816 3.692112491398 -6.105632940986 12.000000000000 H 0.788576574184 3.746112491398 -5.942632940986 1.007825032230 C -0.301423425816 5.342112491398 -7.823632940986 12.000000000000 H 0.655576574184 5.550112491398 -7.842632940986 1.007825032230 O -0.690423425816 4.931112491398 -6.525632940986 15.994914619570 C -0.500423425816 2.574112491398 -7.090632940986 12.000000000000 H -1.477423425816 2.477112491398 -7.134632940986 1.007825032230 O 0.053576574184 1.337112491398 -6.648632940986 15.994914619570 H -0.131423425816 1.283112491398 -5.685632940986 1.007825032230 C 0.002576574184 2.943112491398 -8.470632940986 12.000000000000 H 0.976576574184 3.043112491398 -8.441632940986 1.007825032230 O -0.335423425816 1.883112491398 -9.348632940986 15.994914619570 H -0.183423425816 2.212112491398 -10.262632940986 1.007825032230 C -0.639423425816 4.271112491398 -8.875632940986 12.000000000000 H -1.607423425816 4.172112491398 -8.964632940986 1.007825032230 O -0.064423425816 4.760112491398 -10.101632940986 15.994914619570 H -0.032423425816 4.024112491398 -10.764632940986 1.007825032230 C -1.140423425816 6.626112491398 -8.096632940986 12.000000000000 H -2.030423425816 6.376112491398 -8.385632940986 1.007825032230 H -1.221423425816 7.137112491398 -7.275632940986 1.007825032230 O -0.532423425816 7.432112491398 -9.088632940986 15.994914619570 H -0.821423425816 8.357112491398 -8.926632940986 1.007825032230 C -0.773423425816 4.426112491398 -0.915632940986 12.000000000000 H -1.738423425816 4.372112491398 -0.752632940986 1.007825032230 C -0.647423425816 2.776112491398 -2.633632940986 12.000000000000 H -1.604423425816 2.568112491398 -2.652632940986 1.007825032230 O -0.258423425816 3.187112491398 -1.335632940986 15.994914619570 C -0.449423425816 5.544112491398 -1.900632940986 12.000000000000 H 0.528576574184 5.641112491398 -1.944632940986 1.007825032230 O -1.002423425816 6.781112491398 -1.458632940986 15.994914619570 H -0.818423425816 6.835112491398 -0.495632940986 1.007825032230 C -0.952423425816 5.175112491398 -3.280632940986 12.000000000000 H -1.926423425816 5.075112491398 -3.251632940986 1.007825032230 O -0.613423425816 6.235112491398 -4.158632940986 15.994914619570 H -0.766423425816 5.906112491398 -5.072632940986 1.007825032230 C -0.310423425816 3.847112491398 -3.685632940986 12.000000000000 H 0.658576574184 3.946112491398 -3.774632940986 1.007825032230 O -0.885423425816 3.358112491398 -4.911632940986 15.994914619570 C 0.191576574184 1.492112491398 -2.906632940986 12.000000000000 H 1.080576574184 1.742112491398 -3.195632940986 1.007825032230 H 0.272576574184 0.981112491398 -2.085632940986 1.007825032230 O -0.417423425816 0.686112491398 -3.898632940986 15.994914619570 H -0.128423425816 -0.238887508602 -3.736632940986 1.007825032230 C -0.176423425816 3.692112491398 4.274367059014 12.000000000000 H 0.788576574184 3.746112491398 4.437367059014 1.007825032230 C -0.301423425816 5.342112491398 2.556367059014 12.000000000000 H 0.655576574184 5.550112491398 2.537367059014 1.007825032230 O -0.690423425816 4.931112491398 3.854367059014 15.994914619570 C -0.500423425816 2.574112491398 3.289367059014 12.000000000000 H -1.477423425816 2.477112491398 3.245367059014 1.007825032230 O 0.053576574184 1.337112491398 3.731367059014 15.994914619570 H -0.131423425816 1.283112491398 4.694367059014 1.007825032230 C 0.002576574184 2.943112491398 1.909367059014 12.000000000000 H 0.976576574184 3.043112491398 1.938367059014 1.007825032230 O -0.335423425816 1.883112491398 1.031367059014 15.994914619570 H -0.183423425816 2.212112491398 0.117367059014 1.007825032230 C -0.639423425816 4.271112491398 1.504367059014 12.000000000000 H -1.607423425816 4.172112491398 1.415367059014 1.007825032230 O -0.064423425816 4.760112491398 0.278367059014 15.994914619570 C -1.140423425816 6.626112491398 2.283367059014 12.000000000000 H -2.030423425816 6.376112491398 1.994367059014 1.007825032230 H -1.221423425816 7.137112491398 3.104367059014 1.007825032230 O -0.532423425816 7.432112491398 1.291367059014 15.994914619570 H -0.821423425816 8.357112491398 1.453367059014 1.007825032230 C -0.773423425816 4.426112491398 9.464367059014 12.000000000000 H -1.738423425816 4.372112491398 9.627367059014 1.007825032230 O -0.141423425816 4.641112491398 10.683367059014 15.994914619570 H 0.747576574184 4.845112491398 10.488367059014 1.007825032230 C -0.647423425816 2.776112491398 7.746367059014 12.000000000000 H -1.604423425816 2.568112491398 7.727367059014 1.007825032230 O -0.258423425816 3.187112491398 9.044367059014 15.994914619570 C -0.449423425816 5.544112491398 8.479367059014 12.000000000000 H 0.528576574184 5.641112491398 8.435367059014 1.007825032230 O -1.002423425816 6.781112491398 8.921367059014 15.994914619570 H -0.818423425816 6.835112491398 9.884367059014 1.007825032230 C -0.952423425816 5.175112491398 7.099367059014 12.000000000000 H -1.926423425816 5.075112491398 7.128367059014 1.007825032230 O -0.613423425816 6.235112491398 6.221367059014 15.994914619570 H -0.766423425816 5.906112491398 5.307367059014 1.007825032230 C -0.310423425816 3.847112491398 6.694367059014 12.000000000000 H 0.658576574184 3.946112491398 6.605367059014 1.007825032230 O -0.885423425816 3.358112491398 5.468367059014 15.994914619570 C 0.191576574184 1.492112491398 7.473367059014 12.000000000000 H 1.080576574184 1.742112491398 7.184367059014 1.007825032230 H 0.272576574184 0.981112491398 8.294367059014 1.007825032230 O -0.417423425816 0.686112491398 6.481367059014 15.994914619570 H -0.128423425816 -0.238887508602 6.643367059014 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00062 B = 0.00034 C = 0.00022 [cm^-1] Rotational constants: A = 18.46733 B = 10.07564 C = 6.54986 [MHz] Nuclear repulsion = 6234.255033100408582 Charge = 0 Multiplicity = 1 Electrons = 354 Nalpha = 177 Nbeta = 177 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 972 Number of basis functions: 2040 Number of Cartesian functions: 2130 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 146 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 70 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 258 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 10728 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 3186 Number of basis functions: 9042 Number of Cartesian functions: 10290 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 4.1661131110E-06. Reciprocal condition number of the overlap matrix is 2.4982609133E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 2040 2040 ------------------------- Total 2040 2040 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2506.67398409924363 -2.50667e+03 0.00000e+00 @DF-RHF iter 1: -2504.06254936546793 2.61143e+00 7.31832e-04 DIIS @DF-RHF iter 2: -2505.01466991787674 -9.52121e-01 3.63335e-04 DIIS @DF-RHF iter 3: -2505.21784719454445 -2.03177e-01 8.21762e-05 DIIS @DF-RHF iter 4: -2505.23404272801645 -1.61955e-02 2.19248e-05 DIIS @DF-RHF iter 5: -2505.23513403557718 -1.09131e-03 5.08743e-06 DIIS @DF-RHF iter 6: -2505.23521359951928 -7.95639e-05 1.71954e-06 DIIS @DF-RHF iter 7: -2505.23522338446401 -9.78494e-06 5.83341e-07 DIIS @DF-RHF iter 8: -2505.23522461409357 -1.22963e-06 1.66882e-07 DIIS @DF-RHF iter 9: -2505.23522473172989 -1.17636e-07 5.09650e-08 DIIS @DF-RHF iter 10: -2505.23522474073116 -9.00127e-09 1.35335e-08 DIIS @DF-RHF iter 11: -2505.23522474144374 -7.12589e-10 5.04382e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.609947 2A -20.608530 3A -20.604003 4A -20.597634 5A -20.597098 6A -20.596329 7A -20.594847 8A -20.594771 9A -20.593297 10A -20.590586 11A -20.589788 12A -20.586960 13A -20.583875 14A -20.577155 15A -20.566634 16A -20.554802 17A -20.554384 18A -20.552441 19A -20.551114 20A -20.550929 21A -20.547798 22A -11.356074 23A -11.354947 24A -11.354856 25A -11.344214 26A -11.308362 27A -11.307188 28A -11.299841 29A -11.299769 30A -11.299166 31A -11.298684 32A -11.298414 33A -11.291722 34A -11.286766 35A -11.284425 36A -11.283467 37A -11.282757 38A -11.282296 39A -11.279589 40A -11.279353 41A -11.277621 42A -11.276882 43A -11.275792 44A -11.275109 45A -11.266297 46A -1.468847 47A -1.465018 48A -1.460641 49A -1.459200 50A -1.403016 51A -1.398240 52A -1.395057 53A -1.393728 54A -1.387035 55A -1.386372 56A -1.385040 57A -1.380521 58A -1.372955 59A -1.367915 60A -1.365116 61A -1.361950 62A -1.360743 63A -1.351643 64A -1.347348 65A -1.340480 66A -1.337609 67A -1.111132 68A -1.103676 69A -1.097227 70A -1.085897 71A -1.068776 72A -1.061253 73A -1.059092 74A -1.056658 75A -0.983826 76A -0.974604 77A -0.961954 78A -0.949787 79A -0.927359 80A -0.914683 81A -0.901866 82A -0.892625 83A -0.887826 84A -0.886543 85A -0.883638 86A -0.876103 87A -0.866454 88A -0.858196 89A -0.851085 90A -0.843908 91A -0.769671 92A -0.763823 93A -0.756832 94A -0.756135 95A -0.752536 96A -0.748032 97A -0.743179 98A -0.740577 99A -0.729944 100A -0.726732 101A -0.725936 102A -0.718387 103A -0.717305 104A -0.714527 105A -0.712849 106A -0.706845 107A -0.705057 108A -0.700879 109A -0.698422 110A -0.694931 111A -0.691837 112A -0.683177 113A -0.677475 114A -0.671660 115A -0.669412 116A -0.666859 117A -0.660430 118A -0.658189 119A -0.649996 120A -0.646680 121A -0.634123 122A -0.624197 123A -0.620871 124A -0.619641 125A -0.617777 126A -0.613454 127A -0.608184 128A -0.607480 129A -0.599711 130A -0.597240 131A -0.592159 132A -0.590456 133A -0.587263 134A -0.586407 135A -0.585521 136A -0.571167 137A -0.569370 138A -0.568242 139A -0.565122 140A -0.561040 141A -0.560526 142A -0.553302 143A -0.548131 144A -0.546303 145A -0.542011 146A -0.540365 147A -0.537391 148A -0.532970 149A -0.521371 150A -0.519830 151A -0.517604 152A -0.516956 153A -0.509501 154A -0.508764 155A -0.507837 156A -0.504811 157A -0.497827 158A -0.487321 159A -0.484501 160A -0.482747 161A -0.479441 162A -0.478212 163A -0.475679 164A -0.473744 165A -0.464115 166A -0.460038 167A -0.457929 168A -0.456342 169A -0.452824 170A -0.450400 171A -0.448829 172A -0.444984 173A -0.443108 174A -0.433771 175A -0.424596 176A -0.423506 177A -0.421915 Virtual: 178A 0.017461 179A 0.021879 180A 0.033834 181A 0.038970 182A 0.043260 183A 0.044025 184A 0.045367 185A 0.048214 186A 0.049812 187A 0.051629 188A 0.053259 189A 0.055978 190A 0.058378 191A 0.060287 192A 0.061180 193A 0.062509 194A 0.063599 195A 0.065778 196A 0.067981 197A 0.071271 198A 0.072488 199A 0.073566 200A 0.075340 201A 0.077892 202A 0.079681 203A 0.080775 204A 0.081324 205A 0.082290 206A 0.084707 207A 0.088732 208A 0.091486 209A 0.091836 210A 0.094315 211A 0.094761 212A 0.096211 213A 0.098320 214A 0.099201 215A 0.100609 216A 0.101435 217A 0.103105 218A 0.103870 219A 0.106322 220A 0.106850 221A 0.108597 222A 0.111408 223A 0.111826 224A 0.115622 225A 0.117113 226A 0.117463 227A 0.118990 228A 0.120581 229A 0.122279 230A 0.123664 231A 0.125388 232A 0.125782 233A 0.127877 234A 0.129309 235A 0.130064 236A 0.131863 237A 0.134366 238A 0.134979 239A 0.136267 240A 0.137190 241A 0.138789 242A 0.141217 243A 0.142518 244A 0.143786 245A 0.145679 246A 0.146307 247A 0.146891 248A 0.148930 249A 0.150921 250A 0.152684 251A 0.153953 252A 0.154149 253A 0.157053 254A 0.158483 255A 0.159652 256A 0.160118 257A 0.163159 258A 0.163443 259A 0.166924 260A 0.168213 261A 0.169759 262A 0.170194 263A 0.171748 264A 0.172565 265A 0.175324 266A 0.176155 267A 0.176942 268A 0.179243 269A 0.180178 270A 0.180828 271A 0.182228 272A 0.184051 273A 0.184724 274A 0.185758 275A 0.186093 276A 0.187233 277A 0.189728 278A 0.191241 279A 0.192250 280A 0.194115 281A 0.195081 282A 0.197459 283A 0.198306 284A 0.199864 285A 0.201102 286A 0.201600 287A 0.202264 288A 0.205346 289A 0.206387 290A 0.207298 291A 0.208056 292A 0.208839 293A 0.210610 294A 0.212585 295A 0.213422 296A 0.213666 297A 0.214395 298A 0.216903 299A 0.217251 300A 0.218100 301A 0.219081 302A 0.220076 303A 0.220915 304A 0.222700 305A 0.224213 306A 0.224406 307A 0.225084 308A 0.226196 309A 0.227088 310A 0.228224 311A 0.229533 312A 0.230800 313A 0.232625 314A 0.233815 315A 0.235898 316A 0.235952 317A 0.236301 318A 0.238923 319A 0.239320 320A 0.240047 321A 0.242219 322A 0.244163 323A 0.245611 324A 0.246793 325A 0.247345 326A 0.248188 327A 0.248751 328A 0.250106 329A 0.251411 330A 0.252372 331A 0.253396 332A 0.254683 333A 0.256113 334A 0.257047 335A 0.258617 336A 0.259035 337A 0.261404 338A 0.262127 339A 0.264395 340A 0.265050 341A 0.265496 342A 0.266330 343A 0.267153 344A 0.268058 345A 0.269762 346A 0.270111 347A 0.273184 348A 0.273784 349A 0.274554 350A 0.274936 351A 0.275735 352A 0.277224 353A 0.278089 354A 0.279060 355A 0.279773 356A 0.281218 357A 0.282771 358A 0.284166 359A 0.284378 360A 0.285338 361A 0.286465 362A 0.288440 363A 0.289070 364A 0.290368 365A 0.291138 366A 0.292069 367A 0.292994 368A 0.294453 369A 0.295449 370A 0.296284 371A 0.296990 372A 0.297559 373A 0.299112 374A 0.300776 375A 0.301886 376A 0.303199 377A 0.304546 378A 0.305108 379A 0.305842 380A 0.308497 381A 0.309075 382A 0.309908 383A 0.310515 384A 0.311239 385A 0.312057 386A 0.313337 387A 0.314094 388A 0.314824 389A 0.315496 390A 0.316877 391A 0.318335 392A 0.319961 393A 0.321079 394A 0.321913 395A 0.323420 396A 0.324329 397A 0.325645 398A 0.326352 399A 0.327073 400A 0.327204 401A 0.328829 402A 0.329724 403A 0.330452 404A 0.331167 405A 0.331800 406A 0.332497 407A 0.333361 408A 0.335090 409A 0.336037 410A 0.337225 411A 0.338301 412A 0.339610 413A 0.341087 414A 0.341942 415A 0.342556 416A 0.343870 417A 0.344140 418A 0.344813 419A 0.347159 420A 0.347423 421A 0.348818 422A 0.350510 423A 0.351131 424A 0.351890 425A 0.353633 426A 0.354262 427A 0.354785 428A 0.356453 429A 0.357849 430A 0.358793 431A 0.359093 432A 0.359942 433A 0.361227 434A 0.363123 435A 0.364034 436A 0.364611 437A 0.365617 438A 0.366253 439A 0.367668 440A 0.369226 441A 0.369889 442A 0.370896 443A 0.371710 444A 0.372226 445A 0.373036 446A 0.373463 447A 0.375913 448A 0.377578 449A 0.378399 450A 0.379453 451A 0.379891 452A 0.380056 453A 0.381782 454A 0.383035 455A 0.384065 456A 0.385166 457A 0.385438 458A 0.386795 459A 0.387743 460A 0.388350 461A 0.389052 462A 0.390215 463A 0.390447 464A 0.392247 465A 0.394916 466A 0.396144 467A 0.396515 468A 0.397710 469A 0.398161 470A 0.398710 471A 0.400685 472A 0.401878 473A 0.402211 474A 0.403255 475A 0.403979 476A 0.406039 477A 0.408368 478A 0.409518 479A 0.410039 480A 0.410529 481A 0.411296 482A 0.412457 483A 0.413847 484A 0.415635 485A 0.416900 486A 0.418203 487A 0.419510 488A 0.420229 489A 0.421646 490A 0.423974 491A 0.424898 492A 0.425814 493A 0.427447 494A 0.427912 495A 0.429033 496A 0.429526 497A 0.430116 498A 0.432332 499A 0.432881 500A 0.434885 501A 0.435078 502A 0.436478 503A 0.438261 504A 0.439056 505A 0.440351 506A 0.441193 507A 0.441307 508A 0.442317 509A 0.443969 510A 0.445832 511A 0.445934 512A 0.447138 513A 0.448638 514A 0.449252 515A 0.449897 516A 0.453597 517A 0.454680 518A 0.455275 519A 0.456084 520A 0.457684 521A 0.460160 522A 0.461032 523A 0.461693 524A 0.461971 525A 0.463393 526A 0.464936 527A 0.465562 528A 0.467372 529A 0.467649 530A 0.469719 531A 0.471034 532A 0.471239 533A 0.472806 534A 0.474654 535A 0.476346 536A 0.477214 537A 0.479082 538A 0.479814 539A 0.480354 540A 0.481994 541A 0.482553 542A 0.483337 543A 0.485294 544A 0.485512 545A 0.486544 546A 0.489692 547A 0.489971 548A 0.490754 549A 0.491883 550A 0.495329 551A 0.496457 552A 0.497035 553A 0.498825 554A 0.500117 555A 0.501255 556A 0.503190 557A 0.504041 558A 0.504937 559A 0.506006 560A 0.507977 561A 0.509160 562A 0.510193 563A 0.510588 564A 0.510964 565A 0.513354 566A 0.514724 567A 0.514980 568A 0.515977 569A 0.517691 570A 0.518753 571A 0.521570 572A 0.523095 573A 0.523836 574A 0.525784 575A 0.526780 576A 0.528656 577A 0.530186 578A 0.531326 579A 0.533220 580A 0.533824 581A 0.535398 582A 0.536174 583A 0.537534 584A 0.538772 585A 0.539661 586A 0.541114 587A 0.543695 588A 0.545148 589A 0.546174 590A 0.548923 591A 0.550204 592A 0.551534 593A 0.552924 594A 0.554028 595A 0.555648 596A 0.557665 597A 0.558205 598A 0.559039 599A 0.560128 600A 0.561261 601A 0.562442 602A 0.564925 603A 0.567245 604A 0.568725 605A 0.570886 606A 0.571661 607A 0.572851 608A 0.573155 609A 0.574279 610A 0.575933 611A 0.578982 612A 0.580057 613A 0.581079 614A 0.583205 615A 0.584413 616A 0.585489 617A 0.587644 618A 0.588228 619A 0.589190 620A 0.590284 621A 0.591146 622A 0.592626 623A 0.594878 624A 0.597829 625A 0.598092 626A 0.598889 627A 0.600979 628A 0.601439 629A 0.604661 630A 0.605326 631A 0.607063 632A 0.608544 633A 0.609311 634A 0.611640 635A 0.612197 636A 0.613077 637A 0.616156 638A 0.617536 639A 0.619320 640A 0.619811 641A 0.619933 642A 0.622993 643A 0.624125 644A 0.624560 645A 0.626398 646A 0.628594 647A 0.629367 648A 0.631618 649A 0.633617 650A 0.634553 651A 0.636704 652A 0.637564 653A 0.638439 654A 0.640344 655A 0.642526 656A 0.645467 657A 0.646826 658A 0.648867 659A 0.652125 660A 0.653034 661A 0.655274 662A 0.656948 663A 0.657986 664A 0.660040 665A 0.660750 666A 0.662568 667A 0.665967 668A 0.666878 669A 0.668935 670A 0.672640 671A 0.675182 672A 0.677000 673A 0.679058 674A 0.680791 675A 0.682037 676A 0.683713 677A 0.685546 678A 0.687023 679A 0.689042 680A 0.689341 681A 0.691686 682A 0.693948 683A 0.696453 684A 0.698878 685A 0.701129 686A 0.702315 687A 0.704550 688A 0.706668 689A 0.707743 690A 0.709384 691A 0.711291 692A 0.714050 693A 0.715135 694A 0.718378 695A 0.719157 696A 0.720406 697A 0.724706 698A 0.727255 699A 0.730411 700A 0.733412 701A 0.735417 702A 0.736979 703A 0.741656 704A 0.743737 705A 0.749026 706A 0.751909 707A 0.753448 708A 0.755459 709A 0.757778 710A 0.760696 711A 0.763461 712A 0.767221 713A 0.768645 714A 0.772903 715A 0.776217 716A 0.776949 717A 0.779742 718A 0.783227 719A 0.785108 720A 0.785920 721A 0.789685 722A 0.791895 723A 0.794896 724A 0.797457 725A 0.800689 726A 0.802038 727A 0.808133 728A 0.808960 729A 0.812036 730A 0.815362 731A 0.819048 732A 0.820996 733A 0.822301 734A 0.823624 735A 0.825899 736A 0.829278 737A 0.831526 738A 0.833385 739A 0.836061 740A 0.840001 741A 0.840212 742A 0.841383 743A 0.843329 744A 0.845770 745A 0.847968 746A 0.849083 747A 0.851669 748A 0.854466 749A 0.856717 750A 0.860018 751A 0.862055 752A 0.866937 753A 0.869713 754A 0.871728 755A 0.874348 756A 0.877448 757A 0.879294 758A 0.881324 759A 0.882624 760A 0.886899 761A 0.888771 762A 0.891994 763A 0.893154 764A 0.895694 765A 0.898157 766A 0.899610 767A 0.899929 768A 0.903353 769A 0.905999 770A 0.908270 771A 0.910835 772A 0.912509 773A 0.915265 774A 0.915985 775A 0.919169 776A 0.920611 777A 0.922395 778A 0.924906 779A 0.926891 780A 0.927695 781A 0.929209 782A 0.930116 783A 0.932150 784A 0.936363 785A 0.938012 786A 0.942335 787A 0.943909 788A 0.947395 789A 0.948864 790A 0.951223 791A 0.953667 792A 0.953744 793A 0.956324 794A 0.959978 795A 0.964589 796A 0.967526 797A 0.969263 798A 0.970189 799A 0.974682 800A 0.975456 801A 0.976181 802A 0.980634 803A 0.983098 804A 0.984491 805A 0.986087 806A 0.990127 807A 0.991893 808A 0.993280 809A 0.994271 810A 0.997244 811A 1.001145 812A 1.003154 813A 1.003633 814A 1.005957 815A 1.007342 816A 1.011443 817A 1.013478 818A 1.013939 819A 1.017455 820A 1.018478 821A 1.022119 822A 1.023192 823A 1.024496 824A 1.027465 825A 1.029876 826A 1.031650 827A 1.034270 828A 1.035498 829A 1.039378 830A 1.040340 831A 1.043045 832A 1.044017 833A 1.047451 834A 1.050376 835A 1.051903 836A 1.054443 837A 1.056144 838A 1.059625 839A 1.060862 840A 1.063600 841A 1.066597 842A 1.068658 843A 1.071883 844A 1.073941 845A 1.075129 846A 1.077972 847A 1.079603 848A 1.081334 849A 1.083870 850A 1.085340 851A 1.087766 852A 1.088142 853A 1.089297 854A 1.090706 855A 1.094008 856A 1.096368 857A 1.098765 858A 1.099630 859A 1.104975 860A 1.106832 861A 1.109619 862A 1.111666 863A 1.112846 864A 1.115163 865A 1.118772 866A 1.121470 867A 1.123438 868A 1.126280 869A 1.128968 870A 1.129466 871A 1.131120 872A 1.132775 873A 1.135454 874A 1.136744 875A 1.137578 876A 1.141015 877A 1.142247 878A 1.145304 879A 1.146121 880A 1.148139 881A 1.149667 882A 1.152928 883A 1.153714 884A 1.155607 885A 1.157235 886A 1.158332 887A 1.159417 888A 1.159828 889A 1.161864 890A 1.165058 891A 1.166810 892A 1.169953 893A 1.171439 894A 1.172604 895A 1.173902 896A 1.177418 897A 1.178000 898A 1.180185 899A 1.181862 900A 1.184508 901A 1.187038 902A 1.188117 903A 1.191083 904A 1.192309 905A 1.194207 906A 1.196662 907A 1.197541 908A 1.201188 909A 1.202437 910A 1.205979 911A 1.207950 912A 1.209779 913A 1.211929 914A 1.215206 915A 1.216070 916A 1.221924 917A 1.222579 918A 1.226370 919A 1.229536 920A 1.232112 921A 1.235110 922A 1.238242 923A 1.238286 924A 1.242637 925A 1.245306 926A 1.248904 927A 1.256520 928A 1.257985 929A 1.264322 930A 1.267551 931A 1.272270 932A 1.276830 933A 1.281068 934A 1.285775 935A 1.287321 936A 1.288252 937A 1.294797 938A 1.296479 939A 1.299346 940A 1.300914 941A 1.301784 942A 1.304946 943A 1.310077 944A 1.310254 945A 1.312357 946A 1.316711 947A 1.321956 948A 1.324002 949A 1.326840 950A 1.329595 951A 1.332488 952A 1.337652 953A 1.338899 954A 1.341449 955A 1.354221 956A 1.355254 957A 1.358192 958A 1.367990 959A 1.369929 960A 1.373868 961A 1.380073 962A 1.382459 963A 1.386231 964A 1.390847 965A 1.394312 966A 1.400557 967A 1.406752 968A 1.408464 969A 1.413729 970A 1.418288 971A 1.423856 972A 1.426849 973A 1.430736 974A 1.436106 975A 1.438709 976A 1.440357 977A 1.442122 978A 1.443649 979A 1.447793 980A 1.456072 981A 1.457586 982A 1.461337 983A 1.462910 984A 1.467736 985A 1.471481 986A 1.473161 987A 1.476017 988A 1.481603 989A 1.492052 990A 1.493750 991A 1.495660 992A 1.498427 993A 1.502540 994A 1.504776 995A 1.510285 996A 1.512622 997A 1.513882 998A 1.520512 999A 1.522991 1000A 1.524835 1001A 1.527358 1002A 1.531715 1003A 1.537570 1004A 1.539394 1005A 1.543559 1006A 1.544906 1007A 1.546767 1008A 1.549652 1009A 1.553494 1010A 1.553820 1011A 1.557466 1012A 1.563704 1013A 1.564880 1014A 1.566012 1015A 1.573305 1016A 1.575905 1017A 1.579215 1018A 1.582605 1019A 1.583347 1020A 1.589754 1021A 1.591002 1022A 1.593433 1023A 1.596231 1024A 1.599959 1025A 1.605911 1026A 1.609727 1027A 1.612953 1028A 1.616967 1029A 1.620719 1030A 1.623068 1031A 1.627286 1032A 1.631850 1033A 1.632788 1034A 1.637796 1035A 1.640640 1036A 1.643173 1037A 1.648532 1038A 1.652697 1039A 1.657421 1040A 1.659671 1041A 1.662508 1042A 1.664568 1043A 1.667453 1044A 1.673507 1045A 1.674093 1046A 1.679715 1047A 1.687220 1048A 1.690715 1049A 1.692367 1050A 1.696625 1051A 1.699642 1052A 1.701164 1053A 1.704355 1054A 1.707837 1055A 1.714585 1056A 1.715663 1057A 1.717432 1058A 1.720350 1059A 1.725273 1060A 1.731633 1061A 1.733999 1062A 1.737181 1063A 1.740270 1064A 1.741225 1065A 1.743935 1066A 1.748329 1067A 1.751176 1068A 1.751545 1069A 1.755770 1070A 1.759892 1071A 1.761673 1072A 1.763136 1073A 1.767584 1074A 1.769736 1075A 1.770486 1076A 1.773575 1077A 1.776685 1078A 1.779265 1079A 1.781553 1080A 1.783630 1081A 1.787475 1082A 1.788555 1083A 1.790134 1084A 1.793865 1085A 1.796123 1086A 1.797234 1087A 1.800095 1088A 1.803388 1089A 1.804636 1090A 1.806763 1091A 1.808822 1092A 1.812455 1093A 1.816161 1094A 1.816758 1095A 1.819205 1096A 1.822896 1097A 1.824000 1098A 1.826295 1099A 1.828679 1100A 1.832376 1101A 1.833268 1102A 1.837722 1103A 1.838853 1104A 1.841865 1105A 1.842584 1106A 1.846530 1107A 1.848888 1108A 1.850633 1109A 1.851555 1110A 1.852909 1111A 1.855131 1112A 1.857883 1113A 1.859354 1114A 1.861674 1115A 1.863022 1116A 1.864531 1117A 1.868109 1118A 1.868917 1119A 1.872866 1120A 1.876146 1121A 1.877808 1122A 1.879362 1123A 1.882610 1124A 1.887412 1125A 1.888741 1126A 1.890310 1127A 1.896457 1128A 1.899347 1129A 1.900063 1130A 1.902268 1131A 1.904346 1132A 1.906456 1133A 1.908704 1134A 1.913456 1135A 1.917280 1136A 1.921625 1137A 1.924791 1138A 1.927794 1139A 1.929802 1140A 1.932764 1141A 1.933861 1142A 1.936115 1143A 1.939195 1144A 1.939678 1145A 1.943738 1146A 1.946745 1147A 1.947850 1148A 1.948737 1149A 1.950773 1150A 1.953387 1151A 1.956792 1152A 1.957695 1153A 1.963673 1154A 1.964138 1155A 1.965839 1156A 1.966928 1157A 1.972730 1158A 1.974094 1159A 1.976198 1160A 1.976395 1161A 1.982421 1162A 1.984226 1163A 1.986623 1164A 1.988767 1165A 1.989818 1166A 1.994138 1167A 1.995402 1168A 1.996751 1169A 1.999780 1170A 2.002283 1171A 2.005381 1172A 2.009999 1173A 2.012507 1174A 2.014166 1175A 2.017996 1176A 2.021768 1177A 2.023858 1178A 2.026356 1179A 2.027942 1180A 2.033638 1181A 2.035399 1182A 2.035940 1183A 2.037796 1184A 2.041322 1185A 2.042288 1186A 2.046996 1187A 2.047960 1188A 2.049814 1189A 2.051421 1190A 2.052474 1191A 2.053781 1192A 2.056040 1193A 2.059231 1194A 2.063160 1195A 2.065355 1196A 2.066362 1197A 2.067485 1198A 2.069433 1199A 2.072149 1200A 2.074256 1201A 2.075558 1202A 2.077423 1203A 2.078168 1204A 2.080385 1205A 2.083569 1206A 2.087623 1207A 2.090250 1208A 2.090937 1209A 2.091426 1210A 2.094323 1211A 2.096192 1212A 2.097626 1213A 2.099659 1214A 2.100619 1215A 2.104357 1216A 2.105731 1217A 2.109978 1218A 2.112792 1219A 2.113914 1220A 2.115648 1221A 2.117928 1222A 2.118992 1223A 2.122034 1224A 2.124588 1225A 2.127108 1226A 2.128819 1227A 2.130031 1228A 2.132331 1229A 2.135269 1230A 2.135789 1231A 2.137833 1232A 2.141451 1233A 2.143361 1234A 2.145252 1235A 2.147477 1236A 2.148321 1237A 2.150019 1238A 2.151428 1239A 2.156422 1240A 2.159193 1241A 2.162055 1242A 2.164503 1243A 2.165577 1244A 2.166029 1245A 2.170299 1246A 2.171147 1247A 2.174458 1248A 2.174782 1249A 2.178019 1250A 2.180988 1251A 2.182767 1252A 2.185555 1253A 2.189626 1254A 2.191755 1255A 2.192970 1256A 2.195868 1257A 2.196394 1258A 2.197717 1259A 2.200697 1260A 2.202308 1261A 2.204027 1262A 2.204442 1263A 2.209182 1264A 2.213055 1265A 2.216513 1266A 2.218376 1267A 2.221156 1268A 2.221629 1269A 2.223868 1270A 2.225226 1271A 2.230089 1272A 2.234042 1273A 2.234494 1274A 2.237392 1275A 2.238739 1276A 2.240887 1277A 2.242658 1278A 2.245267 1279A 2.246357 1280A 2.248637 1281A 2.249845 1282A 2.251929 1283A 2.256487 1284A 2.257167 1285A 2.257434 1286A 2.260773 1287A 2.261996 1288A 2.265524 1289A 2.266166 1290A 2.267569 1291A 2.272617 1292A 2.274635 1293A 2.278899 1294A 2.280630 1295A 2.283408 1296A 2.284021 1297A 2.286193 1298A 2.286315 1299A 2.291225 1300A 2.291378 1301A 2.292591 1302A 2.294306 1303A 2.297749 1304A 2.298014 1305A 2.300045 1306A 2.302987 1307A 2.305100 1308A 2.307842 1309A 2.310842 1310A 2.312019 1311A 2.313014 1312A 2.313784 1313A 2.315700 1314A 2.316884 1315A 2.318539 1316A 2.322712 1317A 2.326154 1318A 2.326234 1319A 2.327276 1320A 2.328439 1321A 2.330523 1322A 2.331446 1323A 2.332907 1324A 2.337496 1325A 2.340489 1326A 2.341551 1327A 2.343845 1328A 2.344787 1329A 2.346317 1330A 2.350020 1331A 2.351088 1332A 2.355226 1333A 2.356087 1334A 2.361525 1335A 2.363598 1336A 2.365056 1337A 2.366831 1338A 2.367281 1339A 2.372860 1340A 2.374408 1341A 2.374913 1342A 2.376523 1343A 2.379129 1344A 2.381002 1345A 2.383378 1346A 2.385138 1347A 2.386402 1348A 2.387953 1349A 2.390239 1350A 2.390696 1351A 2.396184 1352A 2.397624 1353A 2.398403 1354A 2.400022 1355A 2.400469 1356A 2.404860 1357A 2.405688 1358A 2.406481 1359A 2.412176 1360A 2.414440 1361A 2.415822 1362A 2.417488 1363A 2.423446 1364A 2.427742 1365A 2.428718 1366A 2.429757 1367A 2.431706 1368A 2.437700 1369A 2.437738 1370A 2.441300 1371A 2.442784 1372A 2.445532 1373A 2.447896 1374A 2.451734 1375A 2.453940 1376A 2.456630 1377A 2.460639 1378A 2.462172 1379A 2.464940 1380A 2.467646 1381A 2.468388 1382A 2.473680 1383A 2.474938 1384A 2.476570 1385A 2.482188 1386A 2.484400 1387A 2.484875 1388A 2.486674 1389A 2.490132 1390A 2.490742 1391A 2.495260 1392A 2.501759 1393A 2.503801 1394A 2.504722 1395A 2.510091 1396A 2.512547 1397A 2.513735 1398A 2.515397 1399A 2.516650 1400A 2.519616 1401A 2.523812 1402A 2.526415 1403A 2.527987 1404A 2.531990 1405A 2.534199 1406A 2.537616 1407A 2.541248 1408A 2.544903 1409A 2.546835 1410A 2.550646 1411A 2.554894 1412A 2.555216 1413A 2.559932 1414A 2.560321 1415A 2.563661 1416A 2.566015 1417A 2.567087 1418A 2.573565 1419A 2.574215 1420A 2.575765 1421A 2.577634 1422A 2.580483 1423A 2.582597 1424A 2.584348 1425A 2.591237 1426A 2.593597 1427A 2.593802 1428A 2.598428 1429A 2.601991 1430A 2.604952 1431A 2.611563 1432A 2.612954 1433A 2.614400 1434A 2.620644 1435A 2.622592 1436A 2.622956 1437A 2.624788 1438A 2.628251 1439A 2.629100 1440A 2.635314 1441A 2.640924 1442A 2.641245 1443A 2.641964 1444A 2.644116 1445A 2.647915 1446A 2.649971 1447A 2.652887 1448A 2.655998 1449A 2.659880 1450A 2.663953 1451A 2.664776 1452A 2.666515 1453A 2.668641 1454A 2.671457 1455A 2.677133 1456A 2.678943 1457A 2.683249 1458A 2.685159 1459A 2.686719 1460A 2.687020 1461A 2.691312 1462A 2.694957 1463A 2.696474 1464A 2.698106 1465A 2.701840 1466A 2.702674 1467A 2.706449 1468A 2.706901 1469A 2.709233 1470A 2.715310 1471A 2.722631 1472A 2.724074 1473A 2.727879 1474A 2.729333 1475A 2.731726 1476A 2.735542 1477A 2.737223 1478A 2.740403 1479A 2.741053 1480A 2.745633 1481A 2.750175 1482A 2.752028 1483A 2.755001 1484A 2.756127 1485A 2.759202 1486A 2.762174 1487A 2.766778 1488A 2.768294 1489A 2.772452 1490A 2.776977 1491A 2.779073 1492A 2.780947 1493A 2.783886 1494A 2.787933 1495A 2.789016 1496A 2.790875 1497A 2.793663 1498A 2.796724 1499A 2.799986 1500A 2.803572 1501A 2.807640 1502A 2.809727 1503A 2.812055 1504A 2.818174 1505A 2.818444 1506A 2.822654 1507A 2.825835 1508A 2.828749 1509A 2.830953 1510A 2.832539 1511A 2.834191 1512A 2.838180 1513A 2.843959 1514A 2.845285 1515A 2.848067 1516A 2.853229 1517A 2.857454 1518A 2.859359 1519A 2.866705 1520A 2.871432 1521A 2.875366 1522A 2.878567 1523A 2.880779 1524A 2.883388 1525A 2.885363 1526A 2.891494 1527A 2.894636 1528A 2.896970 1529A 2.900268 1530A 2.906398 1531A 2.910676 1532A 2.915256 1533A 2.917847 1534A 2.924481 1535A 2.928054 1536A 2.935507 1537A 2.939070 1538A 2.945065 1539A 2.956198 1540A 2.960978 1541A 2.967181 1542A 2.971291 1543A 2.976190 1544A 2.984848 1545A 2.990445 1546A 2.993619 1547A 2.995586 1548A 3.001815 1549A 3.006569 1550A 3.009949 1551A 3.012048 1552A 3.015979 1553A 3.017916 1554A 3.020395 1555A 3.024787 1556A 3.028995 1557A 3.035692 1558A 3.041052 1559A 3.049269 1560A 3.050437 1561A 3.055066 1562A 3.063757 1563A 3.064768 1564A 3.075092 1565A 3.078211 1566A 3.087993 1567A 3.093276 1568A 3.105837 1569A 3.115882 1570A 3.134742 1571A 3.137008 1572A 3.140014 1573A 3.142958 1574A 3.144822 1575A 3.152685 1576A 3.154798 1577A 3.156044 1578A 3.159129 1579A 3.165065 1580A 3.170737 1581A 3.172131 1582A 3.180222 1583A 3.184528 1584A 3.184977 1585A 3.189697 1586A 3.190729 1587A 3.194087 1588A 3.197137 1589A 3.204502 1590A 3.205455 1591A 3.209938 1592A 3.211410 1593A 3.216109 1594A 3.219370 1595A 3.224177 1596A 3.224744 1597A 3.233249 1598A 3.233812 1599A 3.234711 1600A 3.239206 1601A 3.243404 1602A 3.245246 1603A 3.253811 1604A 3.254675 1605A 3.256355 1606A 3.259131 1607A 3.261664 1608A 3.263853 1609A 3.267369 1610A 3.267747 1611A 3.270119 1612A 3.278382 1613A 3.279862 1614A 3.282711 1615A 3.286383 1616A 3.294132 1617A 3.295896 1618A 3.296417 1619A 3.298609 1620A 3.300163 1621A 3.305249 1622A 3.306384 1623A 3.307712 1624A 3.310172 1625A 3.314157 1626A 3.317840 1627A 3.319467 1628A 3.322996 1629A 3.325205 1630A 3.327551 1631A 3.330512 1632A 3.332226 1633A 3.334589 1634A 3.337562 1635A 3.339706 1636A 3.341050 1637A 3.343240 1638A 3.345392 1639A 3.347181 1640A 3.352335 1641A 3.354663 1642A 3.356677 1643A 3.359275 1644A 3.364376 1645A 3.365829 1646A 3.370696 1647A 3.373121 1648A 3.373950 1649A 3.376212 1650A 3.378562 1651A 3.381513 1652A 3.387339 1653A 3.391493 1654A 3.393420 1655A 3.395268 1656A 3.399920 1657A 3.406398 1658A 3.407178 1659A 3.413896 1660A 3.415697 1661A 3.417750 1662A 3.423800 1663A 3.430533 1664A 3.433197 1665A 3.436686 1666A 3.439518 1667A 3.440453 1668A 3.443337 1669A 3.445644 1670A 3.449409 1671A 3.452576 1672A 3.455471 1673A 3.458047 1674A 3.462006 1675A 3.466086 1676A 3.467267 1677A 3.471655 1678A 3.488481 1679A 3.494391 1680A 3.496195 1681A 3.501112 1682A 3.503573 1683A 3.515431 1684A 3.518747 1685A 3.523043 1686A 3.524064 1687A 3.533262 1688A 3.538764 1689A 3.548235 1690A 3.550498 1691A 3.555714 1692A 3.562822 1693A 3.564266 1694A 3.568001 1695A 3.569704 1696A 3.575764 1697A 3.581087 1698A 3.583813 1699A 3.584974 1700A 3.587562 1701A 3.597754 1702A 3.605396 1703A 3.608648 1704A 3.616333 1705A 3.622745 1706A 3.627071 1707A 3.627783 1708A 3.644157 1709A 3.647086 1710A 3.649559 1711A 3.656179 1712A 3.666951 1713A 3.670071 1714A 3.674273 1715A 3.680285 1716A 3.681618 1717A 3.684607 1718A 3.689894 1719A 3.692633 1720A 3.695456 1721A 3.702463 1722A 3.707218 1723A 3.711723 1724A 3.719071 1725A 3.720626 1726A 3.729099 1727A 3.730486 1728A 3.739919 1729A 3.753540 1730A 3.760961 1731A 3.763579 1732A 3.764122 1733A 3.769934 1734A 3.772001 1735A 3.777952 1736A 3.779677 1737A 3.787384 1738A 3.787822 1739A 3.792165 1740A 3.794478 1741A 3.800434 1742A 3.817099 1743A 3.821269 1744A 3.827762 1745A 3.833248 1746A 3.839883 1747A 3.844835 1748A 3.850348 1749A 3.853265 1750A 3.855312 1751A 3.862046 1752A 3.867257 1753A 3.875516 1754A 3.878167 1755A 3.882554 1756A 3.904453 1757A 3.918203 1758A 3.920736 1759A 3.923720 1760A 3.938029 1761A 3.940674 1762A 3.956193 1763A 3.959621 1764A 3.964701 1765A 3.967785 1766A 3.996519 1767A 3.997652 1768A 4.000587 1769A 4.004492 1770A 4.020871 1771A 4.028409 1772A 4.043963 1773A 4.058856 1774A 4.078967 1775A 4.089901 1776A 4.099578 1777A 4.135982 1778A 4.138070 1779A 4.148787 1780A 4.160119 1781A 4.188169 1782A 4.188818 1783A 4.191398 1784A 4.200586 1785A 4.208967 1786A 4.224879 1787A 4.226095 1788A 4.230322 1789A 4.237224 1790A 4.256278 1791A 4.267569 1792A 4.287846 1793A 4.293454 1794A 4.316780 1795A 4.343103 1796A 4.389653 1797A 4.397277 1798A 4.404324 1799A 4.415745 1800A 4.417652 1801A 4.440998 1802A 4.446092 1803A 4.453175 1804A 4.457219 1805A 4.480890 1806A 4.487697 1807A 4.490248 1808A 4.493405 1809A 4.497254 1810A 4.501813 1811A 4.509202 1812A 4.511144 1813A 4.515734 1814A 4.517445 1815A 4.523674 1816A 4.539610 1817A 4.544172 1818A 4.546880 1819A 4.549965 1820A 4.555718 1821A 4.560521 1822A 4.572728 1823A 4.585762 1824A 4.596805 1825A 4.599807 1826A 4.602989 1827A 4.618886 1828A 4.626549 1829A 4.627862 1830A 4.630773 1831A 4.638561 1832A 4.639074 1833A 4.649322 1834A 4.660286 1835A 4.663317 1836A 4.674069 1837A 4.678665 1838A 4.685930 1839A 4.700011 1840A 4.713383 1841A 4.717231 1842A 4.723117 1843A 4.725027 1844A 4.734968 1845A 4.745964 1846A 4.754606 1847A 4.761007 1848A 4.762326 1849A 4.767573 1850A 4.784912 1851A 4.787427 1852A 4.795681 1853A 4.804173 1854A 4.806988 1855A 4.812620 1856A 4.820952 1857A 4.829708 1858A 4.834942 1859A 4.874452 1860A 4.876451 1861A 4.882188 1862A 4.882944 1863A 5.009109 1864A 5.017306 1865A 5.046422 1866A 5.063689 1867A 5.070350 1868A 5.071613 1869A 5.082004 1870A 5.102981 1871A 5.116652 1872A 5.118361 1873A 5.142672 1874A 5.149697 1875A 5.153448 1876A 5.158085 1877A 5.177406 1878A 5.180152 1879A 5.208324 1880A 5.215658 1881A 5.226925 1882A 5.227405 1883A 5.268317 1884A 5.281328 1885A 5.300063 1886A 5.306794 1887A 5.347804 1888A 5.355852 1889A 5.358960 1890A 5.371188 1891A 5.377352 1892A 5.385022 1893A 5.391048 1894A 5.396278 1895A 5.402743 1896A 5.409692 1897A 5.413924 1898A 5.429446 1899A 5.452794 1900A 5.460695 1901A 5.512657 1902A 5.523137 1903A 5.529091 1904A 5.538382 1905A 5.543774 1906A 5.552205 1907A 5.567075 1908A 5.570922 1909A 5.580216 1910A 5.591366 1911A 5.598255 1912A 5.602453 1913A 5.612212 1914A 5.627246 1915A 5.646895 1916A 5.657613 1917A 5.680530 1918A 5.685797 1919A 5.696283 1920A 5.698501 1921A 5.704118 1922A 5.710328 1923A 5.711228 1924A 5.719397 1925A 5.727236 1926A 5.740792 1927A 5.755029 1928A 5.767032 1929A 5.780496 1930A 5.781889 1931A 5.789140 1932A 5.796157 1933A 5.813097 1934A 5.847002 1935A 5.855456 1936A 5.862793 1937A 5.863812 1938A 5.874113 1939A 5.885962 1940A 5.892009 1941A 5.929275 1942A 5.943547 1943A 5.949967 1944A 5.959539 1945A 5.964630 1946A 5.978662 1947A 5.981913 1948A 5.999837 1949A 6.009463 1950A 6.027856 1951A 6.050858 1952A 6.067854 1953A 6.070167 1954A 6.086401 1955A 6.095998 1956A 6.107274 1957A 6.114248 1958A 6.116016 1959A 6.128269 1960A 6.135580 1961A 6.141396 1962A 6.162370 1963A 6.165522 1964A 6.168523 1965A 6.183039 1966A 6.185505 1967A 6.200990 1968A 6.207654 1969A 6.211311 1970A 6.250641 1971A 6.251380 1972A 6.270554 1973A 6.275864 1974A 6.279289 1975A 6.469875 1976A 6.490747 1977A 6.515495 1978A 6.537511 1979A 6.626735 1980A 6.648454 1981A 6.664872 1982A 6.716219 1983A 6.736684 1984A 6.743361 1985A 6.749714 1986A 6.761625 1987A 6.835878 1988A 6.887852 1989A 6.889145 1990A 6.896533 1991A 6.945766 1992A 6.980321 1993A 6.989224 1994A 6.993048 1995A 7.062007 1996A 18.170359 1997A 18.176669 1998A 18.188453 1999A 18.191144 2000A 18.237698 2001A 18.246367 2002A 18.258168 2003A 18.266392 2004A 18.384584 2005A 18.400348 2006A 18.410941 2007A 18.416802 2008A 18.504708 2009A 18.512452 2010A 18.520120 2011A 18.527984 2012A 18.620223 2013A 18.621408 2014A 18.640092 2015A 18.656005 2016A 18.717053 2017A 18.733730 2018A 18.755240 2019A 18.770287 2020A 33.486902 2021A 33.489602 2022A 33.497185 2023A 33.498953 2024A 33.500782 2025A 33.509137 2026A 33.509557 2027A 33.512917 2028A 33.514218 2029A 33.517101 2030A 33.520400 2031A 33.528147 2032A 33.533359 2033A 33.534606 2034A 33.538120 2035A 33.541812 2036A 33.545071 2037A 33.545959 2038A 33.552027 2039A 33.566555 2040A 33.580219 Final Occupation by Irrep: A DOCC [ 177 ] @DF-RHF Final Energy: -2505.23522474144374 => Energetics <= Nuclear Repulsion Energy = 6234.2550331004085820 One-Electron Energy = -15865.0876927449771756 Two-Electron Energy = 7125.5974349031257589 Total Energy = -2505.2352247414437443 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -309.3669 Y: 2725.6140 Z: -4.0574 Electronic Dipole Moment: [e a0] X: 309.8542 Y: -2726.0540 Z: 4.9298 Dipole Moment: [e a0] X: 0.4873 Y: -0.4400 Z: 0.8725 Total: 1.0919 Dipole Moment: [D] X: 1.2386 Y: -1.1184 Z: 2.2176 Total: 2.7754 *** tstop() called on dmc34.asc.edu at Sat Nov 26 22:10:36 2022 Module time: user time = 19735.78 seconds = 328.93 minutes system time = 911.25 seconds = 15.19 minutes total time = 7998 seconds = 133.30 minutes Total time: user time = 81632.23 seconds = 1360.54 minutes system time = 3479.31 seconds = 57.99 minutes total time = 27990 seconds = 466.50 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3, 6, 10, 14, 18, 23, 25, 28, 32, 36, 39, 44, 46, 49, 53, 57, 60, 65, 69, 72, 76, 80, 83, 88, 90, 93, 97, 101, 105, 110, 112, 115, 119, 123, 126, 131, 133, 136, 140, 144, 147, 152, 156, 159, 163, 167, 170 entry C line 100 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 2, 4, 7, 9, 11, 13, 15, 17, 19-20, 22, 24, 26, 29, 31, 33, 35, 37, 40-41, 43, 45, 47, 50, 52, 54, 56, 58, 61-62, 64, 66, 68, 70, 73, 75, 77, 79, 81, 84-85, 87, 89, 91, 94, 96, 98, 100, 102, 104, 106-107, 109, 111, 113, 116, 118, 120, 122, 124, 127-128, 130, 132, 134, 137, 139, 141, 143, 145, 148-149, 151, 153, 155, 157, 160, 162, 164, 166, 168, 171-172, 174 entry H line 30 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 5, 8, 12, 16, 21, 27, 30, 34, 38, 42, 48, 51, 55, 59, 63, 67, 71, 74, 78, 82, 86, 92, 95, 99, 103, 108, 114, 117, 121, 125, 129, 135, 138, 142, 146, 150, 154, 158, 161, 165, 169, 173 entry O line 188 file /opt/asn/apps/psi4_1.5.0/share/psi4/basis/jun-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<