Gaussian 16 GINC-SGE70 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) 11 11 C2V[SGV(C4H2),SGV'(C2H4)] C2V[SGV(C4H2),SGV'(C2H4)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_191_DB/Opt_Reac_Iso_191_DB.log chk=Opt_Reac_Iso_191 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 12 12 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 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 1 1 1 1 2 2 3 3 3 4 5 5 8 8 2 3 5 8 4 11 4 5 8 12 6 7 9 10 1.5218 1.5916 1.5046 1.5046 1.3313 1.0852 1.5218 1.5046 1.5046 1.0852 1.0889 1.0855 1.0889 1.0855 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 2 2 2 5 1 1 4 1 4 4 5 2 2 3 1 1 3 3 6 1 1 3 3 9 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 3 5 8 8 4 11 11 4 5 8 8 3 12 12 6 7 6 7 7 9 10 9 10 10 85.0928 110.6762 110.6762 96.938 94.9072 129.1795 135.9133 85.0928 110.6762 110.6762 96.938 94.9072 135.9133 129.1795 116.9106 117.2836 116.9106 117.2836 115.078 116.9106 117.2836 116.9106 117.2836 115.078 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 D31 D32 D33 3 3 5 5 8 8 2 2 2 8 8 2 2 5 5 1 1 11 11 1 1 5 5 8 8 4 4 8 8 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 4 11 4 11 4 11 4 6 7 6 7 9 10 9 10 3 12 3 12 2 12 2 12 2 12 6 7 6 7 9 10 9 10 0.0 180.0 53.1428 -126.8572 -53.1428 126.8572 0.0 -178.3851 38.8073 -63.1648 154.0277 178.3851 -38.8073 63.1648 -154.0277 0.0 180.0 180.0 0.0 0.0 180.0 -53.1428 126.8572 53.1428 -126.8572 178.3851 -38.8073 63.1648 -154.0277 -178.3851 38.8073 -63.1648 154.0277 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 51 15 30 36 A1 A2 B1 B2 48 15 29 34 A1 A2 B1 B2 222 132 214.6011158560 6 4.00e+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= 5.84D-04 NBF= 48 15 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 48 15 29 34 Berny optimization. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01212 0.01523 0.02164 0.03277 0.03437 0.03438 0.03536 0.04505 0.06024 0.07741 0.10239 0.10512 0.12467 0.14071 0.16000 0.16037 0.17170 0.23865 0.24068 0.27104 0.27591 0.28765 0.30215 0.34945 0.35215 0.35333 0.35359 0.35378 0.42554 0.53778 -1.73661880e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 D31 D32 D33 2.87917 3.01782 2.84674 2.84674 2.51094 2.04640 2.87917 2.84674 2.84674 2.04640 2.05215 2.04676 2.05215 2.04676 1.48266 1.92915 1.92915 1.69087 1.65894 2.25367 2.37058 1.48266 1.92915 1.92915 1.69087 1.65894 2.37058 2.25367 2.03887 2.04670 2.03887 2.04670 2.00980 2.03887 2.04670 2.03887 2.04670 2.00980 0.00000 3.14159 0.92566 -2.21593 -0.92566 2.21593 0.00000 -3.11091 0.68022 -1.10399 2.68715 3.11091 -0.68022 1.10399 -2.68715 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.92566 2.21593 0.92566 -2.21593 3.11091 -0.68022 1.10399 -2.68715 -3.11091 0.68022 -1.10399 2.68715 0.00005 0.00021 0.00009 0.00009 0.00001 0.00011 0.00005 0.00009 0.00009 0.00011 0.00017 0.00013 0.00017 0.00013 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 -0.00005 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00034 0.00227 0.00038 0.00038 -0.00038 -0.00012 0.00034 0.00038 0.00038 -0.00012 -0.00025 -0.00012 -0.00025 -0.00012 -0.00045 -0.00064 -0.00064 -0.00019 0.00045 -0.00030 -0.00015 -0.00045 -0.00064 -0.00064 -0.00019 0.00045 -0.00015 -0.00030 -0.00049 -0.00007 -0.00049 -0.00007 0.00039 -0.00049 -0.00007 -0.00049 -0.00007 0.00039 0.00000 0.00000 -0.00043 -0.00043 0.00043 0.00043 0.00000 0.00045 0.00057 -0.00055 -0.00044 -0.00045 -0.00057 0.00055 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00043 -0.00043 -0.00043 -0.00045 -0.00057 0.00055 0.00044 0.00045 0.00057 -0.00055 -0.00044 0.00008 0.00016 0.00016 0.00016 0.00004 0.00034 0.00008 0.00016 0.00016 0.00034 0.00060 0.00037 0.00060 0.00037 -0.00002 0.00017 0.00017 -0.00028 0.00002 -0.00020 0.00018 -0.00002 0.00017 0.00017 -0.00028 0.00002 0.00018 -0.00020 -0.00013 0.00014 -0.00013 0.00014 -0.00002 -0.00013 0.00014 -0.00013 0.00014 -0.00002 0.00000 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00027 0.00028 0.00039 0.00040 -0.00027 -0.00028 -0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00008 -0.00027 -0.00028 -0.00039 -0.00040 0.00027 0.00028 0.00039 0.00040 0.00042 0.00243 0.00053 0.00053 -0.00034 0.00022 0.00042 0.00053 0.00053 0.00022 0.00036 0.00025 0.00036 0.00025 -0.00047 -0.00047 -0.00047 -0.00046 0.00047 -0.00050 0.00003 -0.00047 -0.00047 -0.00047 -0.00046 0.00047 0.00003 -0.00050 -0.00062 0.00007 -0.00062 0.00007 0.00037 -0.00062 0.00007 -0.00062 0.00007 0.00037 0.00000 0.00000 -0.00051 -0.00051 0.00051 0.00051 0.00000 0.00072 0.00085 -0.00017 -0.00004 -0.00072 -0.00085 0.00017 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00051 -0.00051 -0.00051 -0.00072 -0.00085 0.00017 0.00004 0.00072 0.00085 -0.00017 -0.00004 2.87960 3.02025 2.84728 2.84728 2.51060 2.04663 2.87960 2.84728 2.84728 2.04663 2.05251 2.04701 2.05251 2.04701 1.48219 1.92868 1.92868 1.69041 1.65941 2.25317 2.37060 1.48219 1.92868 1.92868 1.69041 1.65941 2.37060 2.25317 2.03825 2.04677 2.03825 2.04677 2.01017 2.03825 2.04677 2.03825 2.04677 2.01017 0.00000 3.14159 0.92515 -2.21644 -0.92515 2.21644 0.00000 -3.11019 0.68107 -1.10415 2.68711 3.11019 -0.68107 1.10415 -2.68711 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.92515 2.21644 0.92515 -2.21644 3.11019 -0.68107 1.10415 -2.68711 -3.11019 0.68107 -1.10415 2.68711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000059 0.001217 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.682716e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 5 5 8 8 2 3 5 8 4 11 4 5 8 12 6 7 9 10 1.5236 1.597 1.5064 1.5064 1.3287 1.0829 1.5236 1.5064 1.5064 1.0829 1.086 1.0831 1.086 1.0831 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 2 2 2 5 1 1 4 1 4 4 5 2 2 3 1 1 3 3 6 1 1 3 3 9 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 3 5 8 8 4 11 11 4 5 8 8 3 12 12 6 7 6 7 7 9 10 9 10 10 84.95 110.5324 110.5324 96.8799 95.05 129.126 135.824 84.95 110.5324 110.5324 96.8799 95.05 135.824 129.126 116.8186 117.267 116.8186 117.267 115.1529 116.8186 117.267 116.8186 117.267 115.1529 -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 = 0.0|-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 D30 D31 D32 3 3 5 5 8 8 2 2 2 8 8 2 2 5 5 1 1 11 11 1 1 5 5 8 8 4 4 8 8 4 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 4 11 4 11 4 11 4 6 7 6 7 9 10 9 10 3 12 3 12 2 12 2 12 2 12 6 7 6 7 9 10 9 0.0 180.0 53.0365 -126.9635 -53.0365 126.9635 0.0 -178.2422 38.9737 -63.2538 153.9621 178.2422 -38.9737 63.2538 -153.9621 0.0 180.0 180.0 0.0 0.0 180.0 -53.0365 126.9635 53.0365 -126.9635 178.2422 -38.9737 63.2538 -153.9621 -178.2422 38.9737 -63.2538 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; 0.000000 1.521811 0.000000 1.591644 2.105907 0.000000 2.105907 1.331286 1.521811 0.000000 1.504594 2.489305 1.504594 2.489305 0.000000 2.220901 3.486920 2.220901 3.486920 1.088860 0.000000 2.222522 2.695619 2.222522 2.695619 1.085543 1.834668 0.000000 1.504594 2.489305 1.504594 2.489305 2.252670 2.571565 3.243775 0.000000 2.220901 3.486920 2.220901 3.486920 2.571565 2.409288 3.655038 1.088860 0.000000 2.222522 2.695619 2.222522 2.695619 3.243775 3.655038 4.147820 1.085543 1.834668 0.000000 2.362209 1.085156 3.190641 2.241705 3.407298 4.383100 3.446690 3.407298 4.383100 3.446690 0.000000 3.190641 2.241705 2.362209 1.085156 3.407298 4.383100 3.446690 3.407298 4.383100 3.446690 2.890194 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; 7.0108852 4.8931854 4.3838997 -10.56611 -10.56565 -10.56480 -10.56465 -10.55340 -10.55228 -1.07256 -0.86024 -0.79141 -0.70250 -0.65839 -0.57951 -0.55810 -0.52235 -0.51565 -0.45698 -0.44014 -0.39396 -0.37793 -0.32331 -0.28240 0.03379 0.06662 0.09134 0.11472 0.11570 0.13217 0.13354 0.16947 0.19375 0.19784 0.25325 0.25654 0.28226 0.32454 0.35550 0.35707 0.40261 0.40524 0.44291 0.45762 0.46281 0.46453 0.47836 0.53626 0.54661 0.54703 0.56424 0.58760 0.60423 0.60911 0.64400 0.66277 0.67239 0.67316 0.69062 0.69100 0.70909 0.74707 0.84323 0.86880 0.91695 0.91978 0.98062 1.13896 1.13912 1.17437 1.23558 1.29172 1.30808 1.38747 1.39792 1.46634 1.50495 1.54540 1.60906 1.61545 1.70292 1.70638 1.72957 1.74385 1.78854 1.80141 1.80460 1.83017 1.99549 2.00562 2.03181 2.06884 2.06933 2.11406 2.13284 2.17630 2.26270 2.26536 2.31600 2.42009 2.48282 2.51818 2.56123 2.62228 2.75454 2.76834 2.96471 2.97214 2.98587 3.02289 3.03845 3.06872 3.29019 3.32776 3.32860 3.36266 3.51990 3.63841 3.84725 3.88549 4.01803 4.02682 4.36738 23.47868 23.71248 23.79510 23.84591 23.98180 24.30801 1-A1. 0.0000 0.0000 0.2044 0.2044 -34.4930 -38.8191 -33.0887 0.0000 0.0000 0.0000 0.9739 -3.3522 2.3782 0.0000 0.0000 0.0000 0.0000 0.0000 -1.7311 0.0000 0.0000 -3.2435 0.0000 0.0000 7.7078 0.0000 -155.0786 -133.5672 -236.3441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -53.5432 -72.9817 -58.7224 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; 0.000000 1.523593 0.000000 1.596962 2.107907 0.000000 2.107907 1.328733 1.523593 0.000000 1.506432 2.490117 1.506432 2.490117 0.000000 2.219183 3.484827 2.219183 3.484827 1.085953 0.000000 2.222035 2.695046 2.222035 2.695046 1.083096 1.830912 0.000000 1.506432 2.490117 1.506432 2.490117 2.254407 2.570992 3.242990 0.000000 2.219183 3.484827 2.219183 3.484827 2.570992 2.408928 3.651927 1.085953 0.000000 2.222035 2.695046 2.222035 2.695046 3.242990 3.651927 4.144721 1.083096 1.830912 0.000000 2.361422 1.082910 3.190433 2.236557 3.406320 4.379636 3.444893 3.406320 4.379636 3.444893 0.000000 3.190433 2.236557 2.361422 1.082910 3.406320 4.379636 3.444893 3.406320 4.379636 3.444893 2.882064 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; 7.0040365 4.8893868 4.3810100 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= 5.86D-04 NBF= 48 15 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 48 15 29 34 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 (B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1) (A2)|(B2)|(A1)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2) -1.04889802e-15 -4.44089210e-16 8.04272640e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 1 1 6 1 1 1 1 0.000000000 0.002843259 -0.000263825 0.000000000 -0.001823729 0.001710292 0.000000000 -0.002843259 -0.000263825 0.000000000 0.001823729 0.001710292 -0.002910629 0.000000000 -0.001527289 0.000239428 0.000000000 0.001746988 0.001392314 0.000000000 -0.000723707 0.002910629 0.000000000 -0.001527289 -0.000239428 0.000000000 0.001746988 -0.001392314 0.000000000 -0.000723707 0.000000000 -0.001079772 -0.000942459 0.000000000 0.001079772 -0.000942459 0.002910629 0.001350615 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.033662383301 -232.033665272307 -0.000002889006 -232.033665431577 -0.000000159270 -232.033665557804 -0.000000126227 -232.033665559704 -0.000000001900 -232.033665559911 -0.000000000208 -232.033665559923 -0.000000000011 -232.033665559924 -0.000000000001 -232.033665560 8 2.311164021055e+02 -9.666264745083e+02 2.889501174336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13413603219 LenY= 13413585354 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) PT169.800S 2024-05-16T16:22:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H C H H H H -0.020685 -0.205891 -0.020685 -0.205891 -0.473903 0.243683 0.243397 -0.473903 0.243683 0.243397 0.213399 0.213399 0.00000 -10.56646 -10.56605 -10.56445 -10.56435 -10.55284 -10.55171 -1.07111 -0.86027 -0.79147 -0.70241 -0.65886 -0.57968 -0.55846 -0.52244 -0.51625 -0.45701 -0.44049 -0.39388 -0.37760 -0.32363 -0.28231 0.03431 0.06543 0.09158 0.11505 0.11587 0.13229 0.13367 0.16983 0.19318 0.19752 0.25290 0.25636 0.28169 0.32424 0.35582 0.35758 0.40291 0.40582 0.44365 0.45734 0.46407 0.46428 0.47846 0.53637 0.54487 0.54774 0.56457 0.58862 0.60445 0.60843 0.64416 0.66277 0.67249 0.67293 0.68987 0.69118 0.70881 0.74689 0.84235 0.87066 0.91671 0.92040 0.98035 1.13951 1.14006 1.17501 1.23429 1.29238 1.30886 1.38608 1.39751 1.46618 1.50466 1.54528 1.60825 1.61424 1.70040 1.70558 1.72913 1.74406 1.78598 1.80011 1.80385 1.83075 1.99705 2.00447 2.03127 2.06779 2.06841 2.11243 2.13141 2.17464 2.26133 2.26406 2.31694 2.42190 2.48511 2.51963 2.56215 2.62242 2.75318 2.76786 2.96573 2.96753 2.98564 3.02182 3.03582 3.06763 3.29351 3.32519 3.33123 3.36534 3.52178 3.63906 3.84537 3.88225 4.02197 4.02920 4.36244 23.47855 23.71049 23.79128 23.83957 23.97858 24.31609 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H C H H H H -0.022712 -0.205771 -0.022712 -0.205771 -0.473891 0.244485 0.243961 -0.473891 0.244485 0.243961 0.213928 0.213928 0.00000 1-A1. -2.16345323e-15 0.00000000e+00 8.11929409e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2064 0.2064 -34.4792 -38.8445 -33.0684 0.0000 0.0000 0.0000 0.9848 -3.3805 2.3956 0.0000 0.0000 0.0000 0.0000 0.0000 -1.6886 0.0000 0.0000 -3.2443 0.0000 0.0000 7.7015 0.0000 -155.0372 -133.7946 -236.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -53.5329 -72.9192 -58.7732 0.0000 0.0000 0.0000 (A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2) (A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2) (A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1) (A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1) 0 1-A1 -232.0336656 2.723E-9 1.505E-4 0.7321918,-2.5132922,1.7811004,0.,0.,0. C02V [SGV(C4H2),SGV'(C2H4)] 0. 0. 0.0811929 0.000000000 0.000532775 -0.000036536 0.000000000 -0.000220880 -0.000014735 0.000000000 -0.000532775 -0.000036536 0.000000000 0.000220880 -0.000014735 -0.000048832 0.000000000 0.000097152 0.000051036 0.000000000 -0.000169964 -0.000108683 0.000000000 0.000066380 0.000048832 0.000000000 0.000097152 -0.000051036 0.000000000 -0.000169964 0.000108683 0.000000000 0.000066380 0.000000000 0.000104192 0.000057703 0.000000000 -0.000104192 0.000057703 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE70 SINDYJUL title ES64L-G16RevC.01 11 C2V[SGV(C4H2),SGV'(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:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; title Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_191_DB.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 5 5 8 8 2 3 5 8 4 11 4 5 8 12 6 7 9 10 1.5236 1.597 1.5064 1.5064 1.3287 1.0829 1.5236 1.5064 1.5064 1.0829 1.086 1.0831 1.086 1.0831 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 2 2 2 5 1 1 4 1 4 4 5 2 2 3 1 1 3 3 6 1 1 3 3 9 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 3 5 8 8 4 11 11 4 5 8 8 3 12 12 6 7 6 7 7 9 10 9 10 10 84.95 110.5324 110.5324 96.8799 95.05 129.126 135.824 84.95 110.5324 110.5324 96.8799 95.05 135.824 129.126 116.8186 117.267 116.8186 117.267 115.1529 116.8186 117.267 116.8186 117.267 115.1529 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 D31 D32 D33 3 3 5 5 8 8 2 2 2 8 8 2 2 5 5 1 1 11 11 1 1 5 5 8 8 4 4 8 8 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 4 11 4 11 4 11 4 6 7 6 7 9 10 9 10 3 12 3 12 2 12 2 12 2 12 6 7 6 7 9 10 9 10 0.0 180.0 53.0365 -126.9635 -53.0365 126.9635 0.0 -178.2422 38.9737 -63.2538 153.9621 178.2422 -38.9737 63.2538 -153.9621 0.0 180.0 180.0 0.0 0.0 180.0 -53.0365 126.9635 53.0365 -126.9635 178.2422 -38.9737 63.2538 -153.9621 -178.2422 38.9737 -63.2538 153.9621 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|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. 0.00851 0.01078 0.02645 0.03004 0.03261 0.03322 0.03910 0.03949 0.04279 0.05740 0.05816 0.06135 0.08201 0.09553 0.09864 0.12138 0.16135 0.16817 0.18084 0.20783 0.28185 0.28688 0.31595 0.35769 0.35888 0.36732 0.36824 0.36846 0.37017 0.53527 Angle between quadratic step and forces= 40.00 degrees. 1 2 0.00037428 0.00000025 0.00000023 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 D31 D32 D33 2.87917 3.01782 2.84674 2.84674 2.51094 2.04640 2.87917 2.84674 2.84674 2.04640 2.05215 2.04676 2.05215 2.04676 1.48266 1.92915 1.92915 1.69087 1.65894 2.25367 2.37058 1.48266 1.92915 1.92915 1.69087 1.65894 2.37058 2.25367 2.03887 2.04670 2.03887 2.04670 2.00980 2.03887 2.04670 2.03887 2.04670 2.00980 0.00000 3.14159 0.92566 -2.21593 -0.92566 2.21593 0.00000 -3.11091 0.68022 -1.10399 2.68715 3.11091 -0.68022 1.10399 -2.68715 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.92566 2.21593 0.92566 -2.21593 3.11091 -0.68022 1.10399 -2.68715 -3.11091 0.68022 -1.10399 2.68715 0.00005 0.00021 0.00009 0.00009 0.00001 0.00011 0.00005 0.00009 0.00009 0.00011 0.00017 0.00013 0.00017 0.00013 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 -0.00005 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00002 -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 0.00000 0.00036 0.00254 0.00050 0.00050 -0.00028 0.00030 0.00036 0.00050 0.00050 0.00030 0.00047 0.00034 0.00047 0.00034 -0.00048 -0.00049 -0.00049 -0.00051 0.00048 -0.00067 0.00019 -0.00048 -0.00049 -0.00049 -0.00051 0.00048 0.00019 -0.00067 -0.00077 0.00026 -0.00077 0.00026 0.00030 -0.00077 0.00026 -0.00077 0.00026 0.00030 0.00000 0.00000 -0.00054 -0.00054 0.00054 0.00054 0.00000 0.00084 0.00105 -0.00009 0.00012 -0.00084 -0.00105 0.00009 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00054 -0.00054 -0.00054 -0.00084 -0.00105 0.00009 -0.00012 0.00084 0.00105 -0.00009 0.00012 0.00036 0.00254 0.00050 0.00050 -0.00028 0.00030 0.00036 0.00050 0.00050 0.00030 0.00047 0.00034 0.00047 0.00034 -0.00048 -0.00049 -0.00049 -0.00051 0.00048 -0.00067 0.00019 -0.00048 -0.00049 -0.00049 -0.00051 0.00048 0.00019 -0.00067 -0.00077 0.00026 -0.00077 0.00026 0.00030 -0.00077 0.00026 -0.00077 0.00026 0.00030 0.00000 0.00000 -0.00054 -0.00054 0.00054 0.00054 0.00000 0.00084 0.00105 -0.00009 0.00012 -0.00084 -0.00105 0.00009 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00054 -0.00054 -0.00054 -0.00084 -0.00105 0.00009 -0.00012 0.00084 0.00105 -0.00009 0.00012 2.87953 3.02036 2.84724 2.84724 2.51067 2.04670 2.87953 2.84724 2.84724 2.04670 2.05263 2.04710 2.05263 2.04710 1.48218 1.92867 1.92867 1.69037 1.65942 2.25300 2.37077 1.48218 1.92867 1.92867 1.69037 1.65942 2.37077 2.25300 2.03810 2.04696 2.03810 2.04696 2.01010 2.03810 2.04696 2.03810 2.04696 2.01010 0.00000 3.14159 0.92512 -2.21647 -0.92512 2.21647 0.00000 -3.11007 0.68127 -1.10407 2.68727 3.11007 -0.68127 1.10407 -2.68727 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.92512 2.21647 0.92512 -2.21647 3.11007 -0.68127 1.10407 -2.68727 -3.11007 0.68127 -1.10407 2.68727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000059 0.001563 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.480529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 5 5 8 8 2 3 5 8 4 11 4 5 8 12 6 7 9 10 1.5236 1.597 1.5064 1.5064 1.3287 1.0829 1.5236 1.5064 1.5064 1.0829 1.086 1.0831 1.086 1.0831 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 2 2 2 5 1 1 4 1 4 4 5 2 2 3 1 1 3 3 6 1 1 3 3 9 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 3 5 8 8 4 11 11 4 5 8 8 3 12 12 6 7 6 7 7 9 10 9 10 10 84.95 110.5324 110.5324 96.8799 95.05 129.126 135.824 84.95 110.5324 110.5324 96.8799 95.05 135.824 129.126 116.8186 117.267 116.8186 117.267 115.1529 116.8186 117.267 116.8186 117.267 115.1529 -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 = 0.0|-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 D30 D31 D32 3 3 5 5 8 8 2 2 2 8 8 2 2 5 5 1 1 11 11 1 1 5 5 8 8 4 4 8 8 4 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 4 11 4 11 4 11 4 6 7 6 7 9 10 9 10 3 12 3 12 2 12 2 12 2 12 6 7 6 7 9 10 9 0.0 180.0 53.0365 -126.9635 -53.0365 126.9635 0.0 -178.2422 38.9737 -63.2538 153.9621 178.2422 -38.9737 63.2538 -153.9621 0.0 180.0 180.0 0.0 0.0 180.0 -53.0365 126.9635 53.0365 -126.9635 178.2422 -38.9737 63.2538 -153.9621 -178.2422 38.9737 -63.2538 -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 = 0.0|-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 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 51 15 30 36 A1 A2 B1 B2 48 15 29 34 A1 A2 B1 B2 126 222 132 21 21 214.5262894093 12 12 6 4.00e+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 1.523593 0.000000 1.596962 2.107907 0.000000 2.107907 1.328733 1.523593 0.000000 1.506432 2.490117 1.506432 2.490117 0.000000 2.219183 3.484827 2.219183 3.484827 1.085953 0.000000 2.222035 2.695046 2.222035 2.695046 1.083096 1.830912 0.000000 1.506432 2.490117 1.506432 2.490117 2.254407 2.570992 3.242990 0.000000 2.219183 3.484827 2.219183 3.484827 2.570992 2.408928 3.651927 1.085953 0.000000 2.222035 2.695046 2.222035 2.695046 3.242990 3.651927 4.144721 1.083096 1.830912 0.000000 2.361422 1.082910 3.190433 2.236557 3.406320 4.379636 3.444893 3.406320 4.379636 3.444893 0.000000 3.190433 2.236557 2.361422 1.082910 3.406320 4.379636 3.444893 3.406320 4.379636 3.444893 2.882064 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,4,5,8,1,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:12CC3CC3CHHCHHHH/rB:s1;s1;s2s3;s1s3;s5;s5;s1s3;s8;s8;s2;s4;/rC:;;;;;;;;;;;; 7.0040365 4.8893868 4.3810100 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= 5.86D-04 NBF= 48 15 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 48 15 29 34 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 (A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1) (A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2) Closed 1 1 1 -232.033665559924 -232.033665560 1 2.311164020873e+02 -9.666264748788e+02 2.889501178223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13413603219 LenY= 13413585354 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=62668700. 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 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.05D-14 4.76D-09 XBig12= 4.79D+01 4.16D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.05D-14 4.76D-09 XBig12= 1.52D+01 1.31D+00. 21 vectors produced by pass 2 Test12= 1.05D-14 4.76D-09 XBig12= 4.49D-01 2.10D-01. 21 vectors produced by pass 3 Test12= 1.05D-14 4.76D-09 XBig12= 6.01D-03 1.88D-02. 21 vectors produced by pass 4 Test12= 1.05D-14 4.76D-09 XBig12= 5.69D-05 2.12D-03. 21 vectors produced by pass 5 Test12= 1.05D-14 4.76D-09 XBig12= 3.71D-07 1.19D-04. 20 vectors produced by pass 6 Test12= 1.05D-14 4.76D-09 XBig12= 1.92D-09 7.17D-06. 6 vectors produced by pass 7 Test12= 1.05D-14 4.76D-09 XBig12= 1.03D-11 5.06D-07. 3 vectors produced by pass 8 Test12= 1.05D-14 4.76D-09 XBig12= 4.85D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 155 with 21 vectors. FullF1: Do perturbations 1 to 21. Isotropic polarizability for W= 0.000000 55.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.797 0.000 54.749 0.000 0.000 60.182 62.539 0.000 91.712 0.000 0.000 70.404 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT313.100S 2024-05-16T16:22:36.000 -10.56646 -10.56605 -10.56445 -10.56435 -10.55284 -10.55171 -1.07111 -0.86027 -0.79147 -0.70241 -0.65886 -0.57968 -0.55846 -0.52244 -0.51625 -0.45701 -0.44049 -0.39388 -0.37760 -0.32363 -0.28231 0.03431 0.06543 0.09158 0.11505 0.11587 0.13229 0.13367 0.16983 0.19318 0.19752 0.25290 0.25636 0.28169 0.32424 0.35582 0.35758 0.40291 0.40582 0.44365 0.45734 0.46407 0.46428 0.47846 0.53637 0.54487 0.54774 0.56457 0.58862 0.60445 0.60843 0.64416 0.66277 0.67249 0.67293 0.68987 0.69118 0.70881 0.74689 0.84235 0.87066 0.91671 0.92040 0.98035 1.13951 1.14006 1.17501 1.23429 1.29238 1.30886 1.38608 1.39751 1.46618 1.50466 1.54528 1.60825 1.61424 1.70040 1.70558 1.72913 1.74406 1.78598 1.80011 1.80385 1.83075 1.99705 2.00447 2.03127 2.06779 2.06841 2.11243 2.13141 2.17464 2.26133 2.26406 2.31694 2.42190 2.48511 2.51963 2.56215 2.62242 2.75318 2.76786 2.96573 2.96753 2.98564 3.02182 3.03582 3.06763 3.29351 3.32519 3.33123 3.36534 3.52178 3.63906 3.84537 3.88225 4.02197 4.02920 4.36244 23.47855 23.71049 23.79128 23.83957 23.97858 24.31609 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H C H H H H -0.022711 -0.205771 -0.022711 -0.205771 -0.473891 0.244485 0.243961 -0.473891 0.244485 0.243961 0.213928 0.213928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 C C C C C C -0.022711 0.008157 -0.022711 0.008157 0.014555 0.014555 0.00000 1-A1. -9.92715228e-16 -2.06084671e-15 8.11923896e-02 5.07967141e+01 5.85289665e-08 5.47487730e+01 -6.36962660e-09 -1.31007244e-08 6.01822899e+01 -19.1869 -16.8213 -15.6307 0.0006 0.0007 0.0007 409.7738 448.8364 501.1452 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 A2|B1|A1|B2|B2|B1|A1|A2|B2|A2|A1|B1|A2|A1|A2|B2|A1|B2|B1|A1|B2|B1|A1|A1|B1|A1|B2|A1|B1|A1 409.7736 448.8364 501.1452 611.6038 751.8235 794.5707 829.6032 892.0361 933.6341 945.9018 976.5542 1002.8649 1079.9817 1102.8685 1104.2514 1134.0337 1134.4184 1207.6314 1235.1160 1307.6842 1308.7528 1495.7716 1524.4970 1657.5858 3154.2422 3156.1647 3217.4882 3249.7397 3255.2205 3256.2120 2.6030 2.0678 1.9190 5.0849 3.5513 1.3226 6.2055 1.9596 1.6811 1.5259 2.4485 1.4614 1.5776 1.7662 1.3139 1.2379 1.4855 1.4918 4.3780 4.0637 2.0121 1.1826 1.2242 5.8189 1.0596 1.0600 1.0842 1.1174 1.1136 1.1154 0.2575 0.2454 0.2840 1.1207 1.1827 0.4920 2.5163 0.9187 0.8633 0.8044 1.3758 0.8660 1.0841 1.2657 0.9440 0.9380 1.1264 1.2818 3.9349 4.0942 2.0306 1.5588 1.6763 9.4198 6.2115 6.2212 6.6127 6.9528 6.9524 6.9680 0.0000 2.0479 0.0270 128.2410 0.5961 70.7306 0.1618 0.0000 3.8318 0.0000 8.7335 3.3514 0.0000 2.2041 0.0000 13.5486 0.3286 0.8248 0.1798 7.3820 27.2077 3.2814 0.0000 0.9266 18.6880 28.8839 10.2418 32.8578 1.4975 6.9150 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.62 0.00 0.00 -0.62 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.15 -0.21 0.00 0.17 0.16 0.00 0.36 0.04 0.00 -0.15 -0.21 0.00 -0.17 0.16 0.00 -0.36 -0.47 0.00 0.00 -0.47 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.10 0.00 0.01 0.07 0.00 0.00 0.10 0.10 0.00 -0.13 0.47 0.00 -0.15 -0.07 0.00 -0.45 -0.10 0.00 -0.13 -0.47 0.00 -0.15 0.07 0.00 -0.45 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.36 -0.08 0.00 -0.08 0.05 0.00 0.36 0.08 0.00 -0.08 -0.05 0.00 -0.21 0.00 0.00 -0.29 0.00 0.00 -0.34 0.00 0.00 -0.21 0.00 0.00 -0.29 0.00 0.00 -0.34 0.00 0.00 -0.25 0.23 0.00 -0.25 -0.23 0.00 -0.04 0.19 0.00 0.17 0.19 0.00 -0.04 -0.19 0.00 0.17 -0.19 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 -0.49 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 -0.49 0.00 0.00 0.07 0.29 0.00 0.07 -0.29 0.02 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.02 -0.10 0.00 0.03 0.11 0.00 0.15 0.04 0.00 -0.02 -0.10 0.00 -0.03 0.11 0.00 -0.15 0.66 0.00 0.00 0.66 0.00 0.00 0.00 0.35 -0.03 0.00 -0.02 -0.15 0.00 -0.35 -0.03 0.00 0.02 -0.15 0.24 0.00 0.18 0.45 0.00 0.16 0.11 0.00 -0.06 -0.24 0.00 0.18 -0.45 0.00 0.16 -0.11 0.00 -0.06 0.00 -0.10 -0.08 0.00 0.10 -0.08 0.17 0.00 0.00 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0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 23.797 63.445 11.463 4.493 1 0.774 1.449 0.927 2 0.808 1.363 0.799 3 0.857 1.247 0.655 4 0.971 1.007 0.430 0.287747e-33 -33.540990 -77.230983 0.170046e+13 12.230567 28.161920 0.299690e-45 -45.523327 -104.821334 1 0.431828e+00 -0.364689 -0.839727 2 0.382431e+00 -0.417447 -0.961208 3 0.327621e+00 -0.484628 -1.115898 4 0.241226e+00 -0.617576 -1.422021 0.177104e+01 0.248229 0.571569 1 0.116066e+01 0.064706 0.148991 2 0.112949e+01 0.052881 0.121763 3 0.109778e+01 0.040514 0.093286 4 0.105515e+01 0.023314 0.053682 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.354282e+05 4.549349 10.475264 title ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2064 0.2064 -34.4792 -38.8445 -33.0684 0.0000 0.0000 0.0000 0.9848 -3.3805 2.3956 0.0000 0.0000 0.0000 0.0000 0.0000 -1.6886 0.0000 0.0000 -3.2443 0.0000 0.0000 7.7015 0.0000 -155.0372 -133.7946 -236.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -53.5329 -72.9192 -58.7732 0.0000 0.0000 0.0000 (A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2) (A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1) 0 1-A1 -232.0336656 1.16E-9 1.505E-4 0.0995104 0.1039379 -231.9297277 -231.9287835 -231.9607452 0.7321914,-2.5132921,1.7811008,0.,0.,0. 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