Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 19-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 20 20 CS[SG(C6H4),X(H2)] CS[SG(C6H4),X(H2)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_199_Sym/Opt_Reac_Iso_199_Sym.log chk=Opt_Reac_Iso_199 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 Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 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 1 1 1 1 2 2 3 3 4 4 10 10 2 5 6 7 3 8 4 9 5 10 11 12 1.5153 1.5018 1.099 1.099 1.3353 1.0839 1.4778 1.0837 1.4702 1.3449 1.0868 1.0838 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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 4 4 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 10 10 10 5 6 7 6 7 7 3 8 8 4 9 9 5 10 10 4 11 12 12 108.2561 113.9213 113.9213 108.3483 108.3483 103.7853 109.4571 124.7759 125.767 108.6433 126.3845 124.9723 111.4682 128.7871 119.7447 102.1754 122.8363 118.901 118.2627 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 5 5 6 6 7 7 2 6 7 1 1 8 8 2 2 9 9 3 10 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 3 3 3 3 4 4 4 4 5 5 10 10 10 10 3 8 3 8 3 8 4 4 4 4 9 4 9 5 10 5 10 1 1 11 12 11 12 0.0 180.0 -120.594 59.406 120.594 -59.406 0.0 124.0036 -124.0036 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 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 99 33 A' A" 93 33 A' A" 222 132 198.4585085239 11 1.19e+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= 6.47D-04 NBF= 93 33 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 93 33 Berny optimization. local minimum Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00782 0.01332 0.01470 0.01827 0.02193 0.02817 0.02817 0.05390 0.07083 0.11538 0.11577 0.16000 0.16000 0.16000 0.16000 0.22111 0.23949 0.25000 0.29819 0.31368 0.33798 0.33798 0.33960 0.34946 0.35184 0.35529 0.35541 0.35552 0.55919 0.56111 Linear search 1 2 0.00036423 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.86353 2.83808 2.07672 2.07672 2.52337 2.04825 2.79264 2.04788 2.77826 2.54158 2.05377 2.04805 1.88942 1.98830 1.98830 1.89104 1.89104 1.81140 1.91039 2.17775 2.19505 1.89618 2.20583 2.18118 1.94549 2.24776 2.08994 1.78330 2.14390 2.07521 2.06407 0.00000 3.14159 -2.10476 1.03683 2.10476 -1.03683 0.00000 2.16427 -2.16427 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00019 0.00016 -0.00009 -0.00009 -0.00019 -0.00005 -0.00008 -0.00010 0.00001 0.00001 -0.00012 -0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00006 -0.00009 0.00003 0.00006 0.00004 -0.00010 -0.00003 0.00017 -0.00013 -0.00006 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00003 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 -0.00062 0.00056 -0.00027 -0.00027 -0.00036 -0.00015 -0.00025 -0.00028 0.00006 0.00001 -0.00035 -0.00028 -0.00014 -0.00011 -0.00011 -0.00010 -0.00010 0.00059 0.00020 -0.00046 0.00025 0.00016 0.00038 -0.00054 -0.00014 0.00067 -0.00052 -0.00008 0.00030 -0.00009 -0.00022 0.00000 0.00000 0.00031 0.00031 -0.00031 -0.00031 0.00000 -0.00029 0.00029 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 -0.00062 0.00056 -0.00027 -0.00027 -0.00036 -0.00015 -0.00025 -0.00028 0.00006 0.00001 -0.00035 -0.00028 -0.00014 -0.00011 -0.00011 -0.00010 -0.00010 0.00059 0.00020 -0.00046 0.00025 0.00016 0.00038 -0.00054 -0.00014 0.00067 -0.00052 -0.00008 0.00030 -0.00009 -0.00022 0.00000 0.00000 0.00031 0.00031 -0.00031 -0.00031 0.00000 -0.00029 0.00029 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 2.86291 2.83864 2.07645 2.07645 2.52301 2.04810 2.79239 2.04760 2.77832 2.54159 2.05343 2.04777 1.88928 1.98819 1.98819 1.89093 1.89093 1.81199 1.91059 2.17729 2.19530 1.89635 2.20621 2.18063 1.94534 2.24843 2.08942 1.78322 2.14420 2.07513 2.06386 0.00000 3.14159 -2.10445 1.03714 2.10445 -1.03714 0.00000 2.16398 -2.16398 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000068 0.001133 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.429420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 3 4 4 10 10 2 5 6 7 3 8 4 9 5 10 11 12 1.5153 1.5018 1.099 1.099 1.3353 1.0839 1.4778 1.0837 1.4702 1.3449 1.0868 1.0838 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 4 4 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 10 10 10 5 6 7 6 7 7 3 8 8 4 9 9 5 10 10 4 11 12 12 108.2561 113.9213 113.9213 108.3483 108.3483 103.7853 109.4571 124.7759 125.767 108.6433 126.3845 124.9723 111.4682 128.7871 119.7447 102.1754 122.8363 118.901 118.2627 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 6 6 7 7 2 6 7 1 1 8 8 2 2 9 9 3 10 3 3 5 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 2 2 2 2 2 2 5 5 5 3 3 3 3 4 4 4 4 5 5 10 10 10 3 8 3 8 3 8 4 4 4 4 9 4 9 5 10 5 10 1 1 11 12 11 0.0 180.0 -120.594 59.406 120.594 -59.406 0.0 124.0036 -124.0036 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 -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:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.515313 0.000000 2.329643 1.335311 0.000000 2.312656 2.286614 1.477803 0.000000 1.501848 2.444905 2.436327 1.470194 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 1.729438 0.000000 2.311830 1.083886 2.156331 3.340185 3.485286 2.746511 2.746511 0.000000 3.385322 2.162001 1.083693 2.279072 3.470495 4.116917 4.116917 2.611690 0.000000 3.601480 3.591620 2.546155 1.344944 2.435651 4.297611 4.297611 4.608961 2.945832 0.000000 4.448323 4.119563 2.869943 2.138975 3.448148 5.167939 5.167939 5.026139 2.859052 1.086810 0.000000 4.031900 4.368018 3.496011 2.095804 2.618733 4.629020 4.629020 5.432818 4.009236 1.083782 1.863119 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:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; 8.1060448 3.6966974 2.5779049 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.515313 0.000000 2.329643 1.335311 0.000000 2.312656 2.286614 1.477803 0.000000 1.501848 2.444905 2.436327 1.470194 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 1.729438 0.000000 2.311830 1.083886 2.156331 3.340185 3.485286 2.746511 2.746511 0.000000 3.385322 2.162001 1.083693 2.279072 3.470495 4.116917 4.116917 2.611690 0.000000 3.601480 3.591620 2.546155 1.344944 2.435651 4.297611 4.297611 4.608961 2.945832 0.000000 4.448323 4.119563 2.869943 2.138975 3.448148 5.167939 5.167939 5.026139 2.859052 1.086810 0.000000 4.031900 4.368018 3.496011 2.095804 2.618733 4.629020 4.629020 5.432818 4.009236 1.083782 1.863119 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:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; 8.1060448 3.6966974 2.5779049 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') Closed 1 0 1 -231.868943459199 -231.948856746538 -0.079913287340 -232.018362671175 -0.069505924636 -232.021220563219 -0.002857892045 -232.022189765532 -0.000969202313 -232.022213832319 -0.000024066787 -232.022217246546 -0.000003414226 -232.022227216067 -0.000009969521 -232.022227198402 0.000000017665 -232.022227343892 -0.000000145490 -232.022227348054 -0.000000004162 -232.022227348920 -0.000000000866 -232.022227349031 -0.000000000111 -232.022227349055 -0.000000000024 -232.022227349057 -0.000000000002 -232.022227349 15 2.311631170877e+02 -9.349426220179e+02 2.732987690572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13404838341 LenY= 13404820476 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT91.400S 2024-02-19T17:03:28.000 -10.57209 -10.55480 -10.55125 -10.54712 -10.54320 -10.54208 -0.96814 -0.86457 -0.80344 -0.72597 -0.63505 -0.58371 -0.56531 -0.51071 -0.50592 -0.45899 -0.42808 -0.39780 -0.39396 -0.30218 -0.26683 -0.06207 0.02877 0.08893 0.09898 0.12422 0.13593 0.13785 0.14888 0.15007 0.23567 0.24886 0.27207 0.32538 0.34817 0.37303 0.39998 0.41364 0.41950 0.43545 0.44416 0.48246 0.48561 0.49952 0.51408 0.54314 0.56775 0.58791 0.60199 0.61286 0.61389 0.64242 0.66032 0.66041 0.68999 0.70281 0.73208 0.75107 0.81335 0.82406 0.85407 0.90187 0.94693 0.98402 1.00535 1.09376 1.10841 1.13564 1.15126 1.27460 1.30966 1.34349 1.46298 1.47910 1.50384 1.57357 1.59800 1.62304 1.67868 1.69014 1.73316 1.77037 1.77971 1.81303 1.83623 1.89392 1.92351 1.94752 2.11913 2.13804 2.16764 2.17506 2.19638 2.23304 2.27454 2.38545 2.40321 2.43169 2.51857 2.61776 2.62215 2.72893 2.75955 2.79756 2.94745 2.98457 3.00312 3.05184 3.10917 3.19638 3.21321 3.26435 3.31028 3.35907 3.44573 3.60514 3.67711 3.81327 4.07436 4.49939 23.30608 23.64563 23.72870 23.85449 24.22014 24.27199 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H H C H H -0.600402 -0.202456 -0.199000 -0.128693 0.028946 0.268839 0.268839 0.221426 0.225537 -0.373349 0.237773 0.252539 0.00000 1-A'. 8.50976641e-01 -2.60155378e-02 -5.17929141e-17 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1630 -0.0661 0.0000 2.1640 -39.6766 -28.7684 -37.7129 2.2327 0.0000 0.0000 -4.2906 6.6176 -2.3269 2.2327 0.0000 0.0000 21.3855 6.5741 0.0000 0.8938 -1.8407 0.0000 -2.0574 -2.4625 0.0000 0.0000 -250.2467 -388.3325 -48.3678 5.8468 0.0000 -3.2681 0.0000 0.0000 0.0000 -97.5839 -47.6687 -82.9855 0.0000 0.0000 3.8071 (A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(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' -232.0222273 4.334E-9 1.183E-4 4.9833254,-3.2533031,-1.7300222,-1.495983,0.,0. CS [SG(C6H4),X(H2)] 0.0089397 0.8513273 0. 0.000370328 0.000124015 0.000000000 -0.000239449 -0.000062414 0.000000000 0.000284621 -0.000075221 0.000000000 -0.000015591 0.000273956 0.000000000 -0.000192646 -0.000101903 0.000000000 -0.000078797 0.000063235 -0.000037232 -0.000078797 0.000063235 0.000037232 -0.000008644 -0.000076537 0.000000000 -0.000036094 -0.000117759 0.000000000 -0.000077850 -0.000063447 0.000000000 0.000037488 -0.000122171 0.000000000 0.000035429 0.000095013 0.000000000 72.0642 AuxInfo=1/0/N:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 20 CS[SG(C6H4),X(H2)] 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:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; Title Card Required 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 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_199_Sym.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 3 4 4 10 10 2 5 6 7 3 8 4 9 5 10 11 12 1.5153 1.5018 1.099 1.099 1.3353 1.0839 1.4778 1.0837 1.4702 1.3449 1.0868 1.0838 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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 4 4 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 10 10 10 5 6 7 6 7 7 3 8 8 4 9 9 5 10 10 4 11 12 12 108.2561 113.9213 113.9213 108.3483 108.3483 103.7853 109.4571 124.7759 125.767 108.6433 126.3845 124.9723 111.4682 128.7871 119.7447 102.1754 122.8363 118.901 118.2627 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 5 5 6 6 7 7 2 6 7 1 1 8 8 2 2 9 9 3 10 3 3 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 3 3 3 3 4 4 4 4 5 5 10 10 10 10 3 8 3 8 3 8 4 4 4 4 9 4 9 5 10 5 10 1 1 11 12 11 12 0.0 180.0 -120.594 59.406 120.594 -59.406 0.0 124.0036 -124.0036 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 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. 0.00144 0.00599 0.01522 0.01807 0.02608 0.03020 0.04665 0.04824 0.05101 0.08195 0.09371 0.09585 0.10363 0.10521 0.11365 0.15834 0.18453 0.22608 0.23923 0.27641 0.31605 0.32376 0.32888 0.33985 0.36275 0.36849 0.37047 0.37139 0.58909 0.60570 Angle between quadratic step and forces= 34.72 degrees. 1 2 0.00062069 0.00000035 0.00000026 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.86353 2.83808 2.07672 2.07672 2.52337 2.04825 2.79264 2.04788 2.77826 2.54158 2.05377 2.04805 1.88942 1.98830 1.98830 1.89104 1.89104 1.81140 1.91039 2.17775 2.19505 1.89618 2.20583 2.18118 1.94549 2.24776 2.08994 1.78330 2.14390 2.07521 2.06407 0.00000 3.14159 -2.10476 1.03683 2.10476 -1.03683 0.00000 2.16427 -2.16427 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -0.00019 0.00016 -0.00009 -0.00009 -0.00019 -0.00005 -0.00008 -0.00010 0.00001 0.00001 -0.00012 -0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00006 -0.00009 0.00003 0.00006 0.00004 -0.00010 -0.00003 0.00017 -0.00013 -0.00006 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00003 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 -0.00071 0.00098 -0.00031 -0.00031 -0.00039 -0.00012 -0.00033 -0.00027 0.00021 0.00003 -0.00032 -0.00028 -0.00026 -0.00014 -0.00014 -0.00021 -0.00021 0.00096 0.00038 -0.00071 0.00033 0.00012 0.00064 -0.00076 -0.00006 0.00111 -0.00106 -0.00019 0.00057 -0.00028 -0.00029 0.00000 0.00000 0.00053 0.00053 -0.00053 -0.00053 0.00000 -0.00046 0.00046 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 -0.00071 0.00098 -0.00031 -0.00031 -0.00039 -0.00012 -0.00033 -0.00027 0.00021 0.00003 -0.00032 -0.00028 -0.00026 -0.00014 -0.00014 -0.00021 -0.00021 0.00096 0.00038 -0.00071 0.00033 0.00012 0.00064 -0.00076 -0.00006 0.00111 -0.00106 -0.00019 0.00057 -0.00028 -0.00029 0.00000 0.00000 0.00053 0.00053 -0.00053 -0.00053 0.00000 -0.00046 0.00046 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 2.86281 2.83906 2.07641 2.07641 2.52298 2.04813 2.79231 2.04762 2.77848 2.54161 2.05345 2.04777 1.88917 1.98816 1.98816 1.89083 1.89083 1.81236 1.91077 2.17704 2.19538 1.89630 2.20647 2.18042 1.94543 2.24887 2.08888 1.78311 2.14447 2.07494 2.06378 0.00000 3.14159 -2.10423 1.03736 2.10423 -1.03736 0.00000 2.16382 -2.16382 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000068 0.001804 0.000621 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.346013e-07 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 99 33 A' A" 93 33 A' A" 126 222 132 21 21 198.4585085239 12 12 11 1.19e+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 1.515313 0.000000 2.329643 1.335311 0.000000 2.312656 2.286614 1.477803 0.000000 1.501848 2.444905 2.436327 1.470194 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 0.000000 1.098954 2.203257 3.109540 3.079998 2.121876 1.729438 0.000000 2.311830 1.083886 2.156331 3.340185 3.485286 2.746511 2.746511 0.000000 3.385322 2.162001 1.083693 2.279072 3.470495 4.116917 4.116917 2.611690 0.000000 3.601480 3.591620 2.546155 1.344944 2.435651 4.297611 4.297611 4.608961 2.945832 0.000000 4.448323 4.119563 2.869943 2.138975 3.448148 5.167939 5.167939 5.026139 2.859052 1.086810 0.000000 4.031900 4.368018 3.496011 2.095804 2.618733 4.629020 4.629020 5.432818 4.009236 1.083782 1.863119 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:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;; 8.1060448 3.6966974 2.5779049 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= 6.47D-04 NBF= 93 33 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 93 33 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 -232.022227349056 -232.022227349 1 2.311631172326e+02 -9.349426187134e+02 2.732987656079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13404838341 LenY= 13404820476 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. 3556 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=62667293. 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 6.12D-15 2.78D-09 XBig12= 7.89D+01 5.14D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.12D-15 2.78D-09 XBig12= 5.01D+00 4.93D-01. 36 vectors produced by pass 2 Test12= 6.12D-15 2.78D-09 XBig12= 9.52D-02 4.92D-02. 36 vectors produced by pass 3 Test12= 6.12D-15 2.78D-09 XBig12= 6.01D-04 4.65D-03. 36 vectors produced by pass 4 Test12= 6.12D-15 2.78D-09 XBig12= 2.03D-06 2.35D-04. 36 vectors produced by pass 5 Test12= 6.12D-15 2.78D-09 XBig12= 6.44D-09 1.63D-05. 21 vectors produced by pass 6 Test12= 6.12D-15 2.78D-09 XBig12= 2.63D-11 8.55D-07. 3 vectors produced by pass 7 Test12= 6.12D-15 2.78D-09 XBig12= 7.72D-14 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 36 vectors. FullF1: Do perturbations 1 to 36. Isotropic polarizability for W= 0.000000 64.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.012 4.243 96.614 0.000 0.000 34.933 72.252 8.550 123.709 0.000 0.000 46.354 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT403.700S 2024-02-19T17:03:41.000 -10.57209 -10.55480 -10.55125 -10.54712 -10.54320 -10.54208 -0.96814 -0.86457 -0.80344 -0.72597 -0.63505 -0.58371 -0.56531 -0.51071 -0.50592 -0.45899 -0.42808 -0.39780 -0.39396 -0.30218 -0.26683 -0.06207 0.02877 0.08893 0.09898 0.12422 0.13593 0.13785 0.14888 0.15007 0.23567 0.24886 0.27207 0.32538 0.34817 0.37303 0.39998 0.41364 0.41950 0.43545 0.44416 0.48246 0.48561 0.49952 0.51408 0.54314 0.56775 0.58791 0.60199 0.61286 0.61389 0.64242 0.66032 0.66041 0.68999 0.70281 0.73208 0.75107 0.81335 0.82406 0.85407 0.90187 0.94693 0.98402 1.00535 1.09376 1.10841 1.13564 1.15126 1.27460 1.30966 1.34349 1.46298 1.47910 1.50384 1.57357 1.59800 1.62304 1.67868 1.69014 1.73316 1.77037 1.77971 1.81303 1.83623 1.89392 1.92351 1.94752 2.11913 2.13804 2.16764 2.17506 2.19638 2.23304 2.27454 2.38545 2.40321 2.43169 2.51857 2.61776 2.62215 2.72893 2.75955 2.79756 2.94745 2.98457 3.00312 3.05184 3.10917 3.19638 3.21321 3.26435 3.31028 3.35907 3.44573 3.60514 3.67711 3.81327 4.07436 4.49939 23.30608 23.64563 23.72870 23.85449 24.22014 24.27199 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H H C H H -0.600402 -0.202457 -0.199000 -0.128693 0.028946 0.268839 0.268839 0.221426 0.225537 -0.373348 0.237773 0.252539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 C C C C C C -0.062724 0.018970 0.026537 -0.128693 0.028946 0.116964 0.00000 1-A'. 8.50976502e-01 -2.60155267e-02 1.48297475e-17 6.10123000e+01 4.24310291e+00 9.66138846e+01 -2.79076009e-09 -5.90972660e-09 3.49333632e+01 -0.0006 -0.0003 0.0003 9.9376 10.4387 20.0252 99.4793 246.8606 359.1890 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' 99.4771 246.8506 359.1889 547.6163 600.0904 662.8715 790.0405 803.6518 839.9337 898.4050 936.0422 949.7790 978.5719 1013.1881 1033.2459 1108.6864 1143.1654 1275.9468 1297.0053 1350.1117 1401.6253 1445.7727 1663.7057 1701.4544 3044.8838 3065.6014 3167.0408 3220.2270 3243.5297 3271.8373 2.2084 1.8854 2.4341 2.3292 1.3547 5.2968 1.4081 6.1449 1.6542 2.8371 2.4765 2.4364 1.2961 2.1925 1.3750 1.1146 1.1535 1.9043 2.8162 1.8266 1.1379 1.2421 5.8676 5.6393 1.0635 1.0945 1.0613 1.0871 1.1055 1.1162 0.0129 0.0677 0.1850 0.4115 0.2874 1.3713 0.5178 2.3383 0.6876 1.3492 1.2784 1.2949 0.7312 1.3261 0.8649 0.8072 0.8882 1.8266 2.7913 1.9617 1.3171 1.5297 9.5690 9.6187 5.8091 6.0605 6.2720 6.6417 6.8527 7.0399 22.2073 1.9270 2.0423 0.0248 10.6511 0.6568 0.0956 16.6538 45.9483 8.9367 1.9056 5.3511 0.0002 26.0726 33.8830 0.2561 0.0006 44.1173 22.4291 77.3735 10.3786 9.9629 4.4652 18.7980 3.6194 0.3420 9.5190 2.7415 16.1951 1.7745 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.22 -0.11 -0.38 -0.41 0.11 0.38 -0.41 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 -0.46 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.05 -0.24 -0.38 -0.36 0.24 0.38 -0.36 0.00 0.00 0.37 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.23 0.04 -0.07 0.00 0.04 0.06 0.00 -0.10 0.10 0.00 -0.15 0.00 0.00 -0.13 -0.10 0.00 0.09 -0.12 0.00 0.09 -0.12 0.00 0.13 0.13 0.00 -0.15 0.25 0.00 0.21 0.00 0.00 0.47 -0.38 0.00 0.43 0.41 0.00 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 0.25 0.00 0.00 -0.09 -0.16 0.27 0.01 0.16 -0.27 0.01 0.00 0.00 0.20 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 0.35 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.09 0.17 0.22 0.13 -0.17 -0.22 0.13 0.00 0.00 0.46 0.00 0.00 0.48 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 0.48 0.01 -0.28 0.00 -0.07 -0.15 0.00 -0.14 -0.09 0.00 0.04 0.27 0.00 0.14 -0.13 0.00 -0.01 -0.24 0.02 -0.01 -0.24 -0.02 0.11 -0.02 0.00 -0.05 -0.37 0.00 0.01 0.38 0.00 -0.03 0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.10 -0.10 -0.20 -0.06 0.10 0.20 -0.06 0.00 0.00 -0.38 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.68 -0.22 -0.24 0.00 -0.27 0.35 0.00 0.10 0.23 0.00 0.19 -0.05 0.00 0.16 -0.15 0.00 -0.10 -0.27 0.04 -0.10 -0.27 -0.04 -0.15 0.44 0.00 0.19 -0.06 0.00 0.07 -0.10 0.00 -0.04 0.04 0.00 -0.04 -0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.09 0.06 -0.31 -0.05 -0.06 0.31 -0.05 0.00 0.00 0.61 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.10 0.02 -0.02 0.00 -0.05 0.06 0.00 0.28 -0.06 0.00 -0.02 0.03 0.00 -0.25 -0.03 0.00 0.26 -0.24 -0.01 0.26 -0.24 0.01 -0.43 -0.21 0.00 0.39 -0.37 0.00 -0.03 0.09 0.00 0.02 0.02 0.00 0.05 0.24 0.00 -0.08 -0.15 0.00 0.11 -0.03 0.00 -0.03 0.01 0.00 0.08 -0.01 0.00 -0.19 0.20 0.00 0.10 -0.26 0.02 0.10 -0.26 -0.02 0.37 0.14 0.00 -0.10 0.22 0.00 0.10 0.00 0.00 -0.21 0.45 0.00 -0.15 -0.47 0.00 0.24 0.04 0.00 -0.19 0.04 0.00 -0.16 -0.02 0.00 0.03 -0.02 0.00 0.00 0.06 0.00 0.49 -0.18 0.00 0.49 -0.18 0.00 -0.39 -0.08 0.00 -0.14 -0.13 0.00 0.05 -0.05 0.00 -0.09 0.16 0.00 -0.08 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.02 -0.10 0.07 -0.01 0.10 -0.07 -0.01 0.00 0.00 -0.64 0.00 0.00 0.73 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.12 0.00 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.04 -0.02 0.00 0.10 0.25 0.00 0.21 -0.23 0.04 0.21 -0.23 -0.04 0.15 0.11 0.00 0.05 -0.14 0.00 -0.13 -0.04 0.00 0.23 -0.58 0.00 0.15 0.48 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.73 0.00 0.00 0.66 -0.04 -0.03 0.00 0.00 -0.04 0.00 0.04 0.03 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 0.05 -0.10 0.01 0.05 -0.10 -0.01 -0.50 -0.40 0.00 -0.17 0.72 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.01 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.61 -0.31 0.08 -0.61 0.31 0.08 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 -0.14 0.19 0.00 0.01 -0.02 0.00 -0.04 -0.05 0.00 0.10 -0.01 0.00 0.01 -0.10 0.00 0.40 -0.43 -0.10 0.40 -0.43 0.10 0.31 0.19 0.00 -0.11 0.16 0.00 -0.03 0.02 0.00 0.03 -0.06 0.00 0.05 0.18 0.00 0.13 -0.05 0.00 -0.10 -0.02 0.00 -0.03 -0.01 0.00 0.30 0.01 0.00 -0.18 -0.03 0.00 -0.22 0.25 0.00 -0.22 0.25 0.00 0.17 0.17 0.00 -0.18 0.46 0.00 -0.11 -0.01 0.00 0.10 -0.30 0.00 0.13 0.43 0.00 0.03 -0.01 0.00 -0.15 0.01 0.00 0.12 -0.12 0.00 -0.12 -0.07 0.00 0.04 0.01 0.00 0.11 0.17 0.13 0.11 0.17 -0.13 0.45 0.43 0.00 -0.08 0.51 0.00 0.03 0.03 0.00 -0.16 0.34 0.00 0.07 0.12 0.00 -0.08 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.01 -0.03 0.00 0.38 0.37 0.45 0.38 0.37 -0.45 -0.08 -0.08 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.03 0.00 -0.04 0.04 0.00 0.02 -0.12 0.00 0.01 0.02 0.00 -0.05 -0.02 -0.04 -0.05 -0.02 0.04 -0.12 -0.08 0.00 0.01 -0.18 0.00 0.00 -0.03 0.00 -0.37 0.54 0.00 0.33 0.61 0.00 -0.01 -0.04 0.00 0.20 0.42 0.00 -0.12 -0.40 0.00 0.03 -0.14 0.00 0.01 0.01 0.00 -0.19 0.01 -0.06 -0.19 0.01 0.06 -0.44 0.06 0.00 -0.37 0.13 0.00 -0.02 0.17 0.00 0.23 -0.17 0.00 -0.19 -0.10 0.00 -0.02 -0.03 0.00 0.06 0.11 0.00 0.00 -0.20 0.00 -0.03 0.47 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 -0.11 0.02 0.00 -0.13 0.19 0.00 0.01 -0.38 0.00 -0.47 0.24 0.00 0.40 0.26 0.00 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.32 0.57 -0.27 -0.32 -0.57 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.35 0.54 0.28 0.35 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.07 0.00 0.68 0.45 0.00 -0.51 0.26 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.43 0.62 0.00 0.62 0.19 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.37 -0.54 0.00 0.72 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.10 0.01 0.00 0.47 0.32 0.00 0.72 -0.39 0.00 6 6 6 6 6 1 1 1 1 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 1 1 1 1 6 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 78.04695 222.64140 488.20366 700.08059 -3.6E-4 1.0 0.0 1.0 3.6E-4 0.0 0.0 0.0 1.0 asymmetric 1 0.38903 0.17741 0.12372 8.10604 3.69670 2.57790 252170.1 143.13 355.16 516.79 787.90 863.40 953.72 1136.69 1156.28 1208.48 1292.60 1346.76 1366.52 1407.95 1457.75 1486.61 1595.15 1644.76 1835.80 1866.10 1942.51 2016.63 2080.14 2393.70 2448.01 4380.91 4410.72 4556.67 4633.19 4666.72 4707.44 0.096047 0.101512 0.102457 0.067302 -231.926181 -231.920715 -231.919771 -231.954926 63.700 19.937 73.990 0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 25.834 61.922 13.976 9.176 1 0.604 1.949 3.465 2 0.661 1.768 1.753 3 0.734 1.556 1.126 4 0.903 1.145 0.549 5 0.958 1.032 0.449 0.110526e-30 -30.956537 -71.280060 0.166630e+14 13.221754 30.444213 0.413002e-43 -43.384048 -99.895462 1 0.206327e+01 0.314556 0.724292 2 0.791820e+00 -0.101374 -0.233421 3 0.510565e+00 -0.291949 -0.672237 4 0.287229e+00 -0.541772 -1.247477 5 0.248805e+00 -0.604141 -1.391085 0.622648e+01 0.794243 1.828812 1 0.262299e+01 0.418797 0.964315 2 0.143647e+01 0.157297 0.362190 3 0.121462e+01 0.084439 0.194428 4 0.107663e+01 0.032066 0.073834 5 0.105848e+01 0.024684 0.056837 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.987468e+05 4.994523 11.500314 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1630 -0.0661 0.0000 2.1640 -39.6766 -28.7684 -37.7129 2.2327 0.0000 0.0000 -4.2906 6.6176 -2.3269 2.2327 0.0000 0.0000 21.3855 6.5741 0.0000 0.8938 -1.8407 0.0000 -2.0574 -2.4625 0.0000 0.0000 -250.2467 -388.3325 -48.3678 5.8468 0.0000 -3.2681 0.0000 0.0000 0.0000 -97.5839 -47.6687 -82.9855 0.0000 0.0000 3.8071 (A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(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' -232.0222273 9.016E-10 1.183E-4 0.0960465 0.1015123 -231.920715 -231.9197708 -231.9549258 4.983326,-3.2533029,-1.730023,-1.4959832,0.,0. CS [SG(C6H4),X(H2)] 0.0089397 0.8513271 0. -0.4217136 0.033694 0. -0.2092794 0.134498 0. 0. 0. 0.217838 -0.032458 -0.0196357 0. -0.0876962 0.0183808 0. 0. 0. -0.2014999 -0.2087489 0.0046522 0. -0.0675738 -0.0109468 0. 0. 0. -0.1691954 -0.55876 0.4214272 0. 0.9009305 -0.1796791 0. 0. 0. 0.1332376 0.621193 -0.2526906 0. -0.3841088 0.0067138 0. 0. 0. -0.4721241 0.1080685 0.0115702 -0.0254151 -0.0129808 0.0327982 0.0428197 -0.0818246 0.0576336 0.037572 0.1080685 0.0115702 0.0254151 -0.0129808 0.0327982 -0.0428197 0.0818246 -0.0576336 0.037572 -0.0152719 -0.0764187 0. -0.1114514 -0.0302935 0. 0. 0. 0.1449677 0.0429507 0.0352835 0. 0.0121158 -0.0965164 0. 0. 0. 0.1614377 0.2743863 -0.2099068 0. -0.0699803 0.1308768 0. 0. 0. -0.1556885 0.0327462 0.0360066 0. 0.0898403 -0.0388531 0. 0. 0. 0.1307432 0.0495392 0.0044479 0. -0.046835 0.0002231 0. 0. 0. 0.1351399 96.7697572|-3.5256651|60.8564274|0.|0.|34.9333632 0.000370331 0.000123988 0.000000000 -0.000239428 -0.000062413 0.000000000 0.000284604 -0.000075215 0.000000000 -0.000015595 0.000273960 0.000000000 -0.000192632 -0.000101904 0.000000000 -0.000078800 0.000063240 -0.000037236 -0.000078800 0.000063240 0.000037236 -0.000008645 -0.000076536 0.000000000 -0.000036094 -0.000117758 0.000000000 -0.000077865 -0.000063448 0.000000000 0.000037491 -0.000122171 0.000000000 0.000035432 0.000095016 0.000000000 72.0642 AuxInfo=1/0/N:10,2,1,3,5,4/CRV:1.3,2.3,4.3,5.2,6.3/rA:12CC3C3C3C2HHHHC3HH/rB:s1;s2;s3;s1s4;s1;s1;s2;s3;s4;s10;s10;/rC:;;;;;;;;;;;;