Gaussian 16 GINC-SGE72 SINDYJUL title ES64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 18 18 CS[SG(C4H2),X(C2H4)] CS[SG(C4H2),X(C2H4)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_189_Sym_NB/Opt_Reac_Iso_189_Sym_NB.log chk=Opt_Reac_Iso_189 nproc=32 mem=100gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 title 1 2 3 4 5 6 7 8 9 10 11 12 12 12 1 1 1 12 12 12 1 12 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 1 1 1 0 0 0 1 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 2 6 6 6 7 8 8 10 2 3 4 5 6 7 8 10 7 8 9 10 10 11 12 1.4921 1.0915 1.0931 1.0931 1.5293 1.6305 1.5332 1.5293 1.4918 1.4721 1.0832 1.4918 1.4721 1.0861 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 1 6 7 2 7 7 8 6 2 6 6 10 2 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 8 8 8 8 10 10 10 10 3 4 5 4 5 5 6 7 8 10 10 8 9 8 9 9 10 11 10 11 11 12 8 12 12 109.5889 110.8098 110.8098 108.6752 108.6752 108.2218 138.9263 137.3204 135.7002 138.9263 82.1469 86.9794 121.3846 94.6123 132.4989 131.3027 84.6835 124.0729 86.0887 136.4654 136.4654 121.3846 94.6123 132.4989 131.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 3 3 4 4 4 4 5 5 5 5 1 10 1 7 1 6 8 9 7 7 9 9 6 6 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 6 6 8 8 10 10 7 7 8 8 8 8 10 10 10 10 10 10 6 7 8 10 6 7 8 10 6 7 8 10 9 9 11 11 12 12 10 10 10 11 10 11 8 12 7 12 7 12 89.795 0.0 180.0 -89.795 -30.1285 -119.9235 60.0765 150.2814 -150.2814 119.9235 -60.0765 30.1285 0.8268 -179.4451 0.0 180.0 -0.8268 179.4451 -0.4279 -166.8499 0.4328 -168.9876 167.1115 -2.3089 0.4279 166.8499 -0.4328 -167.1115 168.9876 2.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 87 45 A' A" 82 44 A' A" 222 132 212.5577812304 9 1.78e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 7.53D-04 NBF= 82 44 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 82 44 Berny optimization. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00871 0.02382 0.03340 0.03393 0.04222 0.04384 0.04933 0.05096 0.06604 0.06851 0.07213 0.08564 0.15954 0.16000 0.16018 0.21434 0.23630 0.23896 0.25592 0.27451 0.29464 0.29703 0.32572 0.33200 0.34457 0.34543 0.34961 0.35615 0.35754 0.38283 -5.28127243e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.81805 2.05805 2.06143 2.06143 2.89580 3.07976 2.90139 2.89580 2.81856 2.78508 2.04306 2.81856 2.78508 2.04856 2.04306 1.91210 1.93525 1.93525 1.89547 1.89547 1.88936 2.42467 2.39663 2.37089 2.42467 1.43382 1.51566 2.11848 1.64840 2.31178 2.29503 1.48210 2.16273 1.50421 2.38066 2.38066 2.11848 1.64840 2.31178 2.29503 1.56551 0.00000 3.14159 -1.56551 -0.52639 -2.09189 1.04970 2.62579 -2.62579 2.09189 -1.04970 0.52639 0.01368 -3.13493 0.00000 3.14159 -0.01368 3.13493 -0.00799 -2.91187 0.00807 -2.94604 2.91558 -0.03854 0.00799 2.91187 -0.00807 -2.91558 2.94604 0.03854 0.00000 0.00009 0.00007 0.00007 0.00001 -0.00005 0.00012 0.00001 -0.00002 -0.00003 0.00009 -0.00002 -0.00003 0.00007 0.00009 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00000 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00006 -0.00001 -0.00003 0.00002 -0.00006 -0.00002 0.00006 0.00003 0.00001 -0.00002 -0.00008 -0.00029 -0.00026 -0.00026 0.00022 -0.00001 0.00018 0.00022 0.00000 0.00018 -0.00021 0.00000 0.00018 -0.00026 -0.00021 -0.00001 0.00006 0.00006 -0.00007 -0.00007 0.00001 -0.00007 0.00006 0.00012 -0.00007 0.00014 -0.00018 -0.00005 -0.00022 0.00004 0.00017 0.00028 -0.00007 0.00016 -0.00010 -0.00010 -0.00005 -0.00022 0.00004 0.00017 -0.00006 0.00000 0.00000 0.00006 -0.00002 0.00005 0.00005 0.00011 -0.00011 -0.00005 -0.00005 0.00002 -0.00004 -0.00012 0.00000 0.00000 0.00004 0.00012 0.00016 0.00017 -0.00016 -0.00001 -0.00020 -0.00005 -0.00016 -0.00017 0.00016 0.00020 0.00001 0.00005 0.00005 0.00051 0.00042 0.00042 -0.00025 0.00007 0.00045 -0.00025 -0.00012 -0.00018 0.00039 -0.00012 -0.00018 0.00045 0.00039 -0.00014 -0.00004 -0.00004 0.00008 0.00008 0.00007 0.00001 -0.00023 0.00042 0.00001 -0.00002 -0.00019 -0.00008 0.00009 -0.00017 0.00015 -0.00010 -0.00017 -0.00006 -0.00002 -0.00002 -0.00008 0.00009 -0.00017 0.00015 -0.00029 0.00000 0.00000 0.00029 -0.00028 0.00002 0.00002 0.00031 -0.00031 -0.00002 -0.00002 0.00028 0.00024 -0.00016 0.00000 0.00000 -0.00024 0.00016 0.00039 0.00006 -0.00039 0.00019 -0.00014 0.00045 -0.00039 -0.00006 0.00039 0.00014 -0.00019 -0.00045 -0.00003 0.00022 0.00016 0.00016 -0.00003 0.00006 0.00063 -0.00003 -0.00012 0.00000 0.00018 -0.00012 0.00000 0.00018 0.00018 -0.00015 0.00002 0.00002 0.00002 0.00002 0.00008 -0.00006 -0.00017 0.00054 -0.00006 0.00011 -0.00037 -0.00013 -0.00014 -0.00013 0.00032 0.00018 -0.00024 0.00010 -0.00012 -0.00012 -0.00013 -0.00014 -0.00013 0.00032 -0.00036 0.00000 0.00000 0.00036 -0.00029 0.00006 0.00006 0.00042 -0.00042 -0.00006 -0.00006 0.00029 0.00020 -0.00027 0.00000 0.00000 -0.00020 0.00027 0.00055 0.00023 -0.00055 0.00018 -0.00034 0.00040 -0.00055 -0.00023 0.00055 0.00034 -0.00018 -0.00040 2.81802 2.05826 2.06159 2.06159 2.89576 3.07982 2.90202 2.89576 2.81843 2.78508 2.04324 2.81843 2.78508 2.04874 2.04324 1.91195 1.93527 1.93527 1.89549 1.89549 1.88944 2.42461 2.39646 2.37144 2.42461 1.43393 1.51529 2.11835 1.64827 2.31166 2.29536 1.48228 2.16249 1.50431 2.38054 2.38054 2.11835 1.64827 2.31166 2.29536 1.56515 0.00000 3.14159 -1.56515 -0.52668 -2.09183 1.04976 2.62620 -2.62620 2.09183 -1.04976 0.52668 0.01388 -3.13520 0.00000 3.14159 -0.01388 3.13520 -0.00744 -2.91164 0.00752 -2.94586 2.91524 -0.03814 0.00744 2.91164 -0.00752 -2.91524 2.94586 0.03814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000037 0.001253 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.626251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 2 6 6 6 7 8 8 10 2 3 4 5 6 7 8 10 7 8 9 10 10 11 12 1.4912 1.0891 1.0909 1.0909 1.5324 1.6297 1.5354 1.5324 1.4915 1.4738 1.0811 1.4915 1.4738 1.084 1.0811 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 1 6 7 2 7 7 8 6 2 6 6 10 2 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 8 8 8 8 10 10 10 10 3 4 5 4 5 5 6 7 8 10 10 8 9 8 9 9 10 11 10 11 11 12 8 12 12 109.5552 110.8816 110.8816 108.6024 108.6024 108.2525 138.9235 137.3169 135.8423 138.9235 82.1516 86.8408 121.3798 94.4466 132.4555 131.4956 84.9182 123.915 86.1849 136.402 136.402 121.3798 94.4466 132.4555 131.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 3 3 3 4 4 4 4 5 5 5 5 1 10 1 7 1 6 8 9 7 7 9 9 6 6 6 6 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 6 6 8 8 10 10 7 7 8 8 8 8 10 10 10 10 10 6 7 8 10 6 7 8 10 6 7 8 10 9 9 11 11 12 12 10 10 10 11 10 11 8 12 7 12 7 89.6969 0.0 180.0 -89.6969 -30.1597 -119.8566 60.1434 150.4464 -150.4464 119.8566 -60.1434 30.1597 0.7837 -179.6183 0.0 180.0 -0.7837 179.6183 -0.4578 -166.8381 0.4625 -168.7959 167.0504 -2.2081 0.4578 166.8381 -0.4625 -167.0504 168.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; 0.000000 1.492061 0.000000 1.091504 2.123596 0.000000 1.093100 2.140088 1.774917 0.000000 1.093100 2.140088 1.774917 1.771156 0.000000 2.829379 1.529306 3.335445 3.078728 3.610797 0.000000 2.908871 1.630458 3.057618 3.587894 3.587894 1.491785 0.000000 2.802042 1.533200 3.624948 3.156868 3.156868 1.472086 2.178449 0.000000 3.218717 2.288524 3.655976 3.129064 4.139129 1.083162 2.362607 2.333484 0.000000 2.829379 1.529306 3.335445 3.610797 3.078728 2.009586 1.491785 1.472086 3.082671 0.000000 3.212685 2.322935 4.203236 3.346099 3.346099 2.380056 3.258205 1.086063 2.975254 2.380056 0.000000 3.218717 2.288524 3.655976 4.139129 3.129064 3.082671 2.362607 2.333484 4.144944 1.083162 2.975254 0.000000 C6H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; 7.3192366 4.1140384 4.1103485 -10.61802 -10.58977 -10.57732 -10.57731 -10.56222 -10.52540 -1.13471 -0.85239 -0.78167 -0.77102 -0.63680 -0.61478 -0.56805 -0.51097 -0.49910 -0.46891 -0.46761 -0.44250 -0.33894 -0.33438 -0.25580 0.06742 0.08847 0.09686 0.10435 0.11627 0.12480 0.13138 0.16009 0.17003 0.18423 0.21089 0.23845 0.28119 0.31514 0.32606 0.32762 0.34701 0.37894 0.39748 0.42421 0.48390 0.48802 0.50709 0.52361 0.55464 0.57272 0.58198 0.59431 0.59960 0.60338 0.61889 0.62807 0.62939 0.63716 0.65565 0.69974 0.71500 0.79905 0.80698 0.83484 0.91249 0.95800 0.97214 1.00367 1.04756 1.14436 1.23780 1.27670 1.30785 1.46018 1.50539 1.50740 1.52115 1.55502 1.65595 1.66194 1.71370 1.71494 1.72945 1.73901 1.74896 1.78692 1.84860 1.85699 1.87636 1.95713 1.96437 2.01466 2.04027 2.04933 2.21035 2.22698 2.24095 2.26070 2.28332 2.36380 2.50161 2.50971 2.52975 2.65897 2.75608 2.82605 2.85924 2.87300 2.97083 3.08153 3.12807 3.14229 3.18629 3.18734 3.30337 3.37515 3.59543 3.61667 3.69050 3.77011 3.79558 4.10227 4.24001 23.61105 23.76011 23.83953 23.87105 23.95305 24.06312 1-A'. -3.6356 2.4416 0.0000 4.3794 -41.0166 -36.8110 -32.0031 2.7315 0.0000 0.0000 -4.4064 -0.2008 4.6071 2.7315 0.0000 0.0000 -21.3185 12.2609 0.0000 -2.2907 6.9028 0.0000 -1.5543 0.4390 0.0000 0.0000 -164.2133 -304.1199 -118.6065 16.3403 0.0000 4.3620 0.0000 0.0000 0.0000 -78.9992 -51.2319 -73.2347 0.0000 0.0000 -1.1882 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; 0.000000 1.491248 0.000000 1.089073 2.120638 0.000000 1.090864 2.138569 1.770317 0.000000 1.090864 2.138569 1.770317 1.767876 0.000000 2.831487 1.532390 3.334945 3.080695 3.612577 0.000000 2.907411 1.629739 3.054834 3.585466 3.585466 1.491515 0.000000 2.804699 1.535351 3.624639 3.160249 3.160249 1.473800 2.176593 0.000000 3.220030 2.289636 3.654416 3.131981 4.139725 1.081141 2.360183 2.335035 0.000000 2.831487 1.532390 3.334945 3.612577 3.080695 2.013735 1.491515 1.473800 3.084801 0.000000 3.213087 2.321596 4.200550 3.348477 3.348477 2.379350 3.254111 1.084050 2.975990 2.379350 0.000000 3.220030 2.289636 3.654416 4.139725 3.131981 3.084801 2.360183 2.335035 4.145098 1.081141 2.975990 0.000000 C6H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; 7.3157178 4.1093950 4.1078446 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 7.54D-04 NBF= 82 44 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 82 44 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 = 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A') -1.43034528e+00 9.60615189e-01 4.44089210e-16 1 2 3 4 5 6 7 8 9 10 11 12 6 6 1 1 1 6 6 6 1 6 1 1 0.000044636 0.000813193 0.000000000 0.000473411 0.003233211 0.000000000 -0.001523327 -0.000463994 0.000000000 0.000772389 -0.000395385 -0.001124478 0.000772389 -0.000395385 0.001124478 0.000562975 -0.000613740 0.003902074 -0.001297177 -0.000061710 0.000000000 -0.002257520 -0.001050921 0.000000000 0.000230959 -0.000185212 -0.001224427 0.000562975 -0.000613740 -0.003902074 0.001427332 -0.000081106 0.000000000 0.000230959 -0.000185212 0.001224427 0.003902074 0.001321364 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.984821864478 -231.984823936518 -0.000002072041 -231.984823992337 -0.000000055819 -231.984824104860 -0.000000112522 -231.984824107178 -0.000000002318 -231.984824107577 -0.000000000399 -231.984824107616 -0.000000000039 -231.984824107622 -0.000000000006 -231.984824107623 -0.000000000001 -231.984824108 9 2.310803388177e+02 -9.619690531562e+02 2.864134555280e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13405552205 LenY= 13405534340 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT233.300S 2024-05-16T14:48:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C H H H C C C H C H H -0.738212 -0.094882 0.268888 0.243530 0.243530 -0.153732 -0.122275 -0.177961 0.228366 -0.153732 0.228115 0.228366 0.00000 -10.61822 -10.58993 -10.57736 -10.57735 -10.56151 -10.52489 -1.13328 -0.85300 -0.78167 -0.77045 -0.63702 -0.61529 -0.56800 -0.51154 -0.49943 -0.46903 -0.46782 -0.44273 -0.33859 -0.33442 -0.25514 0.06766 0.08831 0.09696 0.10461 0.11640 0.12483 0.13119 0.15970 0.16979 0.18416 0.21098 0.23796 0.28140 0.31510 0.32652 0.32800 0.34679 0.37911 0.39778 0.42372 0.48411 0.48867 0.50701 0.52397 0.55447 0.57263 0.58308 0.59480 0.60014 0.60450 0.61851 0.62821 0.63000 0.63739 0.65556 0.69937 0.71497 0.79886 0.80670 0.83456 0.91260 0.95848 0.97150 1.00378 1.04729 1.14421 1.23815 1.27614 1.30630 1.45942 1.50520 1.50712 1.52094 1.55463 1.65539 1.66119 1.71270 1.71594 1.72891 1.73900 1.74825 1.78596 1.84702 1.85701 1.87566 1.95662 1.96413 2.01412 2.03940 2.04813 2.21080 2.22572 2.24044 2.26085 2.28351 2.36493 2.50397 2.51171 2.52923 2.65843 2.75578 2.82487 2.85960 2.87168 2.97250 3.08068 3.12552 3.14363 3.18902 3.18928 3.30555 3.37474 3.59475 3.61455 3.69018 3.77283 3.79669 4.10286 4.24107 23.61104 23.75719 23.83652 23.86850 23.95351 24.05932 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C H H H C C C H C H H -0.739513 -0.095709 0.269469 0.244159 0.244159 -0.153746 -0.123039 -0.178479 0.229087 -0.153746 0.228270 0.229087 0.00000 1-A'. -1.42963972e+00 9.61802233e-01 -1.33226763e-15 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6338 2.4447 0.0000 4.3796 -41.0468 -36.7876 -31.9644 2.7319 0.0000 0.0000 -4.4472 -0.1880 4.6352 2.7319 0.0000 0.0000 -21.3001 12.3536 0.0000 -2.2922 6.9139 0.0000 -1.5172 0.4261 0.0000 0.0000 -164.1488 -304.0453 -118.5699 16.2168 0.0000 4.2434 0.0000 0.0000 0.0000 -79.0217 -51.2142 -73.2328 0.0000 0.0000 -1.2246 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') 0 1-A' -231.9848241 4.252E-9 7.049E-5 -3.3062949,-0.1398509,3.4461458,2.031159,0.,0. CS [SG(C4H2),X(C2H4)] -1.4296254 0.9618236 0. 0.000038744 -0.000064091 0.000000000 -0.000020759 0.000106120 0.000000000 0.000089981 0.000017917 0.000000000 -0.000033903 0.000021667 0.000061909 -0.000033903 0.000021667 -0.000061909 -0.000022218 0.000062836 -0.000073864 -0.000100177 -0.000054426 0.000000000 0.000114834 -0.000267793 0.000000000 0.000027524 0.000031927 0.000089069 -0.000022218 0.000062836 0.000073864 -0.000065427 0.000029411 0.000000000 0.000027524 0.000031927 -0.000089069 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE72 SINDYJUL title ES64L-G16RevC.01 18 CS[SG(C4H2),X(C2H4)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; title Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 1 1 1 12 12 12 1 12 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 1 1 1 0 0 0 1 0 1 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_189_Sym_NB.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 2 6 6 6 7 8 8 10 2 3 4 5 6 7 8 10 7 8 9 10 10 11 12 1.4912 1.0891 1.0909 1.0909 1.5324 1.6297 1.5354 1.5324 1.4915 1.4738 1.0811 1.4915 1.4738 1.084 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 1 6 7 2 7 7 8 6 2 6 6 10 2 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 8 8 8 8 10 10 10 10 3 4 5 4 5 5 6 7 8 10 10 8 9 8 9 9 10 11 10 11 11 12 8 12 12 109.5552 110.8816 110.8816 108.6024 108.6024 108.2525 138.9235 137.3169 135.8423 138.9235 82.1516 86.8408 121.3798 94.4466 132.4555 131.4956 84.9182 123.915 86.1849 136.402 136.402 121.3798 94.4466 132.4555 131.4956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 3 3 4 4 4 4 5 5 5 5 1 10 1 7 1 6 8 9 7 7 9 9 6 6 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 6 6 8 8 10 10 7 7 8 8 8 8 10 10 10 10 10 10 6 7 8 10 6 7 8 10 6 7 8 10 9 9 11 11 12 12 10 10 10 11 10 11 8 12 7 12 7 12 89.6969 0.0 180.0 -89.6969 -30.1597 -119.8566 60.1434 150.4464 -150.4464 119.8566 -60.1434 30.1597 0.7837 -179.6183 0.0 180.0 -0.7837 179.6183 -0.4578 -166.8381 0.4625 -168.7959 167.0504 -2.2081 0.4578 166.8381 -0.4625 -167.0504 168.7959 2.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00528 0.00902 0.00936 0.01675 0.02562 0.03290 0.03509 0.03687 0.03781 0.04323 0.06935 0.11523 0.12587 0.14271 0.15860 0.17424 0.17436 0.19233 0.20796 0.22986 0.23071 0.29292 0.33564 0.34537 0.34815 0.35868 0.36316 0.37303 0.37600 Angle between quadratic step and forces= 62.55 degrees. 1 2 0.00055578 0.00000031 0.00000035 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.81805 2.05805 2.06143 2.06143 2.89580 3.07976 2.90139 2.89580 2.81856 2.78508 2.04306 2.81856 2.78508 2.04856 2.04306 1.91210 1.93525 1.93525 1.89547 1.89547 1.88936 2.42467 2.39663 2.37089 2.42467 1.43382 1.51566 2.11848 1.64840 2.31178 2.29503 1.48210 2.16273 1.50421 2.38066 2.38066 2.11848 1.64840 2.31178 2.29503 1.56551 0.00000 3.14159 -1.56551 -0.52639 -2.09189 1.04970 2.62579 -2.62579 2.09189 -1.04970 0.52639 0.01368 -3.13493 0.00000 3.14159 -0.01368 3.13493 -0.00799 -2.91187 0.00807 -2.94604 2.91558 -0.03854 0.00799 2.91187 -0.00807 -2.91558 2.94604 0.03854 0.00000 0.00009 0.00007 0.00007 0.00001 -0.00005 0.00012 0.00001 -0.00002 -0.00003 0.00009 -0.00002 -0.00003 0.00007 0.00009 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00000 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00006 -0.00001 -0.00003 0.00002 -0.00006 -0.00002 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00025 0.00020 0.00020 -0.00019 0.00023 0.00067 -0.00019 -0.00018 -0.00001 0.00023 -0.00018 -0.00001 0.00022 0.00023 -0.00036 0.00009 0.00009 0.00006 0.00006 0.00006 -0.00008 -0.00101 0.00144 -0.00008 0.00015 -0.00043 0.00003 -0.00009 -0.00016 0.00041 0.00016 -0.00062 0.00005 -0.00016 -0.00016 0.00003 -0.00009 -0.00016 0.00041 -0.00140 0.00000 0.00000 0.00140 -0.00130 0.00010 0.00010 0.00150 -0.00150 -0.00010 -0.00010 0.00130 0.00150 -0.00036 0.00000 0.00000 -0.00150 0.00036 0.00075 0.00004 -0.00076 0.00067 -0.00018 0.00125 -0.00075 -0.00004 0.00076 0.00018 -0.00067 -0.00125 -0.00004 0.00025 0.00020 0.00020 -0.00019 0.00023 0.00067 -0.00019 -0.00018 -0.00001 0.00023 -0.00018 -0.00001 0.00022 0.00023 -0.00036 0.00009 0.00009 0.00006 0.00006 0.00006 -0.00008 -0.00101 0.00144 -0.00008 0.00015 -0.00043 0.00003 -0.00009 -0.00016 0.00041 0.00016 -0.00062 0.00005 -0.00016 -0.00016 0.00003 -0.00009 -0.00016 0.00041 -0.00140 0.00000 0.00000 0.00140 -0.00130 0.00010 0.00010 0.00150 -0.00150 -0.00010 -0.00010 0.00130 0.00150 -0.00036 0.00000 0.00000 -0.00150 0.00036 0.00075 0.00004 -0.00076 0.00067 -0.00018 0.00125 -0.00075 -0.00004 0.00076 0.00018 -0.00067 -0.00125 2.81801 2.05830 2.06164 2.06164 2.89561 3.07999 2.90206 2.89561 2.81837 2.78507 2.04329 2.81837 2.78507 2.04878 2.04329 1.91174 1.93534 1.93534 1.89553 1.89553 1.88942 2.42459 2.39562 2.37234 2.42459 1.43397 1.51523 2.11851 1.64831 2.31162 2.29544 1.48226 2.16210 1.50426 2.38050 2.38050 2.11851 1.64831 2.31162 2.29544 1.56411 0.00000 3.14159 -1.56411 -0.52769 -2.09179 1.04980 2.62729 -2.62729 2.09179 -1.04980 0.52769 0.01518 -3.13529 0.00000 3.14159 -0.01518 3.13529 -0.00724 -2.91183 0.00731 -2.94538 2.91540 -0.03729 0.00724 2.91183 -0.00731 -2.91540 2.94538 0.03729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000037 0.002378 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.805290e-07 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 87 45 A' A" 82 44 A' A" 126 222 132 21 21 212.4904347029 12 12 9 1.78e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.491248 0.000000 1.089073 2.120638 0.000000 1.090864 2.138569 1.770317 0.000000 1.090864 2.138569 1.770317 1.767876 0.000000 2.831487 1.532390 3.334945 3.080695 3.612577 0.000000 2.907411 1.629739 3.054834 3.585466 3.585466 1.491515 0.000000 2.804699 1.535351 3.624639 3.160249 3.160249 1.473800 2.176593 0.000000 3.220030 2.289636 3.654416 3.131981 4.139725 1.081141 2.360183 2.335035 0.000000 2.831487 1.532390 3.334945 3.612577 3.080695 2.013735 1.491515 1.473800 3.084801 0.000000 3.213087 2.321596 4.200550 3.348477 3.348477 2.379350 3.254111 1.084050 2.975990 2.379350 0.000000 3.220030 2.289636 3.654416 4.139725 3.131981 3.084801 2.360183 2.335035 4.145098 1.081141 2.975990 0.000000 C6H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,8,6,10,7,2/E:(3,4)/CRV:5.3,6.5/rA:12CC5HHHCC3CHCHH/rB:s1;s1;s1;s1;s2;s2s6;s2s6;s6;s2s7s8;s8;s10;/rC:;;;;;;;;;;;; 7.3157178 4.1093950 4.1078446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 7.54D-04 NBF= 82 44 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 82 44 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A') Closed 1 1 1 -231.984824107623 -231.984824108 1 2.310803392969e+02 -9.619690509236e+02 2.864134528161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13405552205 LenY= 13405534340 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=62667044. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 7.35D-15 3.33D-09 XBig12= 3.11D+01 2.44D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.35D-15 3.33D-09 XBig12= 5.94D+00 9.10D-01. 30 vectors produced by pass 2 Test12= 7.35D-15 3.33D-09 XBig12= 1.08D-01 6.65D-02. 30 vectors produced by pass 3 Test12= 7.35D-15 3.33D-09 XBig12= 9.41D-04 7.18D-03. 30 vectors produced by pass 4 Test12= 7.35D-15 3.33D-09 XBig12= 7.17D-06 4.70D-04. 30 vectors produced by pass 5 Test12= 7.35D-15 3.33D-09 XBig12= 3.57D-08 3.09D-05. 26 vectors produced by pass 6 Test12= 7.35D-15 3.33D-09 XBig12= 1.59D-10 1.97D-06. 3 vectors produced by pass 7 Test12= 7.35D-15 3.33D-09 XBig12= 5.76D-13 1.01D-07. 3 vectors produced by pass 8 Test12= 7.35D-15 3.33D-09 XBig12= 1.79D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 212 with 30 vectors. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.281 -0.636 55.922 0.000 0.000 54.363 72.950 -0.694 70.052 0.000 0.000 70.644 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT449.200S 2024-05-16T14:48:57.000 -10.61822 -10.58993 -10.57736 -10.57735 -10.56151 -10.52489 -1.13328 -0.85300 -0.78167 -0.77045 -0.63702 -0.61529 -0.56800 -0.51154 -0.49943 -0.46903 -0.46782 -0.44273 -0.33859 -0.33442 -0.25514 0.06766 0.08831 0.09696 0.10461 0.11640 0.12483 0.13119 0.15970 0.16979 0.18416 0.21098 0.23796 0.28140 0.31510 0.32652 0.32800 0.34679 0.37911 0.39778 0.42372 0.48411 0.48867 0.50701 0.52397 0.55447 0.57263 0.58308 0.59480 0.60014 0.60450 0.61851 0.62821 0.63000 0.63739 0.65556 0.69937 0.71497 0.79886 0.80670 0.83456 0.91260 0.95848 0.97150 1.00378 1.04729 1.14421 1.23815 1.27614 1.30630 1.45942 1.50520 1.50712 1.52094 1.55463 1.65539 1.66119 1.71270 1.71594 1.72891 1.73900 1.74825 1.78596 1.84702 1.85701 1.87566 1.95662 1.96413 2.01412 2.03940 2.04813 2.21080 2.22572 2.24044 2.26085 2.28351 2.36493 2.50397 2.51171 2.52923 2.65843 2.75578 2.82487 2.85960 2.87168 2.97250 3.08068 3.12552 3.14363 3.18902 3.18928 3.30555 3.37474 3.59475 3.61455 3.69018 3.77283 3.79669 4.10286 4.24107 23.61104 23.75719 23.83652 23.86850 23.95351 24.05932 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C H H H C C C H C H H -0.739513 -0.095709 0.269469 0.244159 0.244159 -0.153746 -0.123039 -0.178479 0.229087 -0.153746 0.228270 0.229087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 7 8 10 C C C C C C 0.018275 -0.095709 0.075342 -0.123039 0.049791 0.075342 0.00000 1-A'. -1.42963977e+00 9.61802245e-01 -4.87155887e-15 5.52811421e+01 -6.36451598e-01 5.59220107e+01 2.56466079e-08 -1.20192016e-08 5.43629856e+01 -13.3594 -0.0006 0.0004 0.0006 1.5998 16.3748 109.0564 276.6557 284.4126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A"|A'|A"|A'|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A'|A"|A' 109.0493 276.6553 284.4110 486.8802 630.1139 660.3012 681.6936 878.2392 912.1952 964.2195 972.2240 975.5375 1017.4053 1021.0129 1087.0140 1122.4766 1215.3353 1229.6105 1332.9821 1345.9109 1420.2195 1502.8238 1514.9423 1529.0766 3086.4974 3155.9446 3172.7481 3211.7391 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