Gaussian 16 GINC-N6065 HUILINGS Title Card Required ES64L-G16RevA.03 6-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 9 9 12 12 72 (5D, 7F) def2SVP 12 12 CS[SG(C3),X(H6)] CS[SG(C3),X(H6)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 36.0321 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:.7514,.4338,0;0,-.8676,0;-.7514,.4338,0;1.2665,.7312,.9167;1.2665,.7312,-.9167;0,-1.4625,.9167;0,-1.4625,-.9167;-1.2665,.7312,-.9167;-1.2665,.7312,.9167; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2058193.1.msa_smp.q/Gau-28341.inp" -scrdir="/work/2058193.1.msa_smp.q/" nproc=8 mem=16GB chk=cyclopropane.chk #p opt freq wb97xd def2svp 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 2 3 3 2 3 4 5 3 6 7 8 9 1.5028 1.5028 1.0928 1.0928 1.5028 1.0928 1.0928 1.0928 1.0928 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 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 118.1248 118.1248 118.1256 118.1256 114.0428 118.1248 118.1248 118.125 118.125 114.0435 118.1257 118.1257 118.1249 118.1249 114.0426 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 4 4 5 5 4 4 5 5 6 6 7 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 7 6 7 8 9 8 9 8 9 8 9 0.0007 -144.0493 144.0493 -0.0007 144.0511 0.0 0.0 -144.0511 -144.0496 -0.001 0.001 144.0496 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 48 27 A' A" 45 27 A' A" 117 75 75.6356124297 6 2.25e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2106. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 72 RedAO= T EigKep= 3.22D-03 NBF= 45 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 45 27 Berny optimization. local minimum Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.02017 0.03105 0.03105 0.03105 0.03485 0.03485 0.10509 0.10509 0.10962 0.16000 0.16000 0.16000 0.28260 0.28260 0.32089 0.34490 0.34490 0.34491 0.34491 0.34491 0.34491 Linear search 1 2 0.00012688 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.83981 2.83982 2.06510 2.06510 2.83982 2.06511 2.06511 2.06510 2.06510 2.06167 2.06167 2.06168 2.06168 1.99042 2.06167 2.06167 2.06167 2.06167 1.99044 2.06168 2.06168 2.06167 2.06167 1.99042 0.00001 -2.51413 2.51413 -0.00001 2.51417 -0.00000 0.00000 -2.51417 -2.51414 -0.00002 0.00002 2.51414 0.00008 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 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 0.00025 0.00024 0.00019 0.00019 0.00024 0.00019 0.00019 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00025 0.00024 0.00019 0.00019 0.00024 0.00019 0.00019 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 2.84006 2.84007 2.06529 2.06529 2.84006 2.06530 2.06530 2.06529 2.06529 2.06167 2.06167 2.06168 2.06168 1.99041 2.06167 2.06167 2.06167 2.06167 1.99043 2.06169 2.06169 2.06167 2.06167 1.99041 0.00002 -2.51413 2.51413 -0.00002 2.51416 -0.00000 0.00000 -2.51416 -2.51413 -0.00002 0.00002 2.51413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000035 0.000249 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.577823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 2 3 3 2 3 4 5 3 6 7 8 9 1.5028 1.5028 1.0928 1.0928 1.5028 1.0928 1.0928 1.0928 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 118.1248 118.1248 118.1256 118.1256 114.0428 118.1248 118.1248 118.125 118.125 114.0435 118.1257 118.1257 118.1249 118.1249 114.0426 -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 4 4 5 5 4 4 5 5 6 6 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 6 7 6 7 8 9 8 9 8 9 8 0.0007 -144.0493 144.0493 -0.0007 144.0511 0.0 0.0 -144.0511 -144.0496 -0.001 0.001 -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 Grimme-D2 -0.0024157478 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:.7514,.4338,0;0,-.8676,0;-.7514,.4338,0;1.2665,.7312,.9167;1.2665,.7312,-.9167;0,-1.4625,.9167;0,-1.4625,-.9167;-1.2665,.7312,-.9167;-1.2665,.7312,.9167; 0.000000 1.502765 0.000000 1.502769 1.502769 0.000000 1.092802 2.236244 2.236257 0.000000 1.092802 2.236244 2.236257 1.833446 0.000000 2.236251 1.092810 2.236257 2.533049 3.126964 0.000000 2.236251 1.092810 2.236257 3.126964 2.533049 1.833468 0.000000 2.236257 2.236249 1.092802 3.126979 2.533077 3.126970 2.533058 0.000000 2.236257 2.236249 1.092802 2.533077 3.126979 2.533058 3.126970 1.833444 0.000000 C3H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:-.7514,-.4338,0;0,.8676,0;.7514,-.4338,0;-1.2665,-.7312,.9167;-1.2665,-.7312,-.9167;0,1.4625,.9167;0,1.4625,-.9167;1.2665,-.7312,-.9167;1.2665,-.7312,.9167; 20.1361205 20.1359250 12.6240765 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:.7514,.4338,0;0,-.8676,0;-.7514,.4338,0;1.2665,.7312,.9167;1.2665,.7312,-.9167;0,-1.4625,.9167;0,-1.4625,-.9167;-1.2665,.7312,-.9167;-1.2665,.7312,.9167; 0.000000 1.502765 0.000000 1.502769 1.502769 0.000000 1.092802 2.236244 2.236257 0.000000 1.092802 2.236244 2.236257 1.833446 0.000000 2.236251 1.092810 2.236257 2.533049 3.126964 0.000000 2.236251 1.092810 2.236257 3.126964 2.533049 1.833468 0.000000 2.236257 2.236249 1.092802 3.126979 2.533077 3.126970 2.533058 0.000000 2.236257 2.236249 1.092802 2.533077 3.126979 2.533058 3.126970 1.833444 0.000000 C3H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:-.7514,-.4338,0;0,.8676,0;.7514,-.4338,0;-1.2665,-.7312,.9167;-1.2665,-.7312,-.9167;0,1.4625,.9167;0,1.4625,-.9167;1.2665,-.7312,-.9167;1.2665,-.7312,.9167; 20.1361205 20.1359250 12.6240765 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 1 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 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") Closed 1 0 1 -117.756761537912 -117.770444185131 -0.013682647220 -117.773087435913 -0.002643250781 -117.774696315387 -0.001608879474 -117.774698973646 -0.000002658259 -117.774700992088 -0.000002018443 -117.774701016409 -0.000000024320 -117.774701016970 -0.000000000561 -117.774701017137 -0.000000000166 -117.774701017143 -0.000000000006 -117.774701017143 -0.000000000000 -117.774701017 11 1.162122139972e+02 -4.226582198084e+02 1.130381081123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2145726879 LenY= 2145720813 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 /u/local/apps/gaussian/16_sse4/l716.exe) PT66.400S Wed Mar 6 17:24:14 2024 -10.29707 -10.29691 -10.29691 -0.94429 -0.68129 -0.68129 -0.58005 -0.55046 -0.44140 -0.44139 -0.37788 -0.37788 0.15112 0.15726 0.19843 0.19844 0.22220 0.26751 0.26751 0.33460 0.33460 0.46342 0.49259 0.57402 0.57402 0.59181 0.67831 0.67831 0.73656 0.74309 0.76537 0.76538 0.77767 0.77768 0.78679 0.79112 0.79112 0.93323 0.93323 1.36874 1.42944 1.42945 1.53931 1.67256 1.67257 1.73272 1.78195 1.78196 1.79892 1.84137 1.84138 1.89862 1.94012 2.04146 2.04146 2.16968 2.16969 2.31482 2.31482 2.33022 2.38882 2.38883 2.65158 2.72801 2.72803 2.74098 2.87037 2.87586 3.03363 3.03363 3.19922 3.19924 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C H H H H H H -0.118000 -0.118006 -0.118003 0.059002 0.059002 0.059001 0.059001 0.059002 0.059002 -0.00000 1-A'. -3.19019867e-06 2.35887905e-06 -4.44089210e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -20.5127 -20.5129 -18.2740 -0.0000 0.0000 -0.0000 -0.7462 -0.7464 1.4925 -0.0000 0.0000 -0.0000 -0.0000 2.1008 -0.0000 -0.0000 -2.1009 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -86.3234 -86.3236 -39.0376 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -28.7746 -18.7840 -18.7840 -0.0000 0.0000 0.0000 (A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(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' -117.774701 5.271E-9 3.718E-5 -0.5547535,-0.5548992,1.1096527,-0.0000181,0.,0. CS [SG(C3),X(H6)] 0.0000032 -0.0000024 0. 0.000054604 0.000032166 0.000000000 -0.000000603 -0.000061593 -0.000000000 -0.000053645 0.000030170 0.000000000 0.000031635 0.000018231 0.000054111 0.000031635 0.000018231 -0.000054111 -0.000000300 -0.000036638 0.000054558 -0.000000300 -0.000036638 -0.000054558 -0.000031513 0.000018035 -0.000054454 -0.000031513 0.000018035 0.000054454 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:.7514,.4338,0;0,-.8676,0;-.7514,.4338,0;1.2665,.7312,.9167;1.2665,.7312,-.9167;0,-1.4625,.9167;0,-1.4625,-.9167;-1.2665,.7312,-.9167;-1.2665,.7312,.9167; Gaussian 16 GINC-N6065 HUILINGS TitleCard Required ES64L-G16RevA.03 12 CS[SG(C3),X(H6)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:.7514,.4338,0;0,-.8676,0;-.7514,.4338,0;1.2665,.7312,.9167;1.2665,.7312,-.9167;0,-1.4625,.9167;0,-1.4625,-.9167;-1.2665,.7312,-.9167;-1.2665,.7312,.9167; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "cyclopropane.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 2 3 3 2 3 4 5 3 6 7 8 9 1.5028 1.5028 1.0928 1.0928 1.5028 1.0928 1.0928 1.0928 1.0928 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 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 118.1248 118.1248 118.1256 118.1256 114.0428 118.1248 118.1248 118.125 118.125 114.0435 118.1257 118.1257 118.1249 118.1249 114.0426 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 4 4 5 5 4 4 5 5 6 6 7 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 7 6 7 8 9 8 9 8 9 8 9 0.0007 -144.0493 144.0493 -0.0007 144.0511 0.0 0.0 -144.0511 -144.0496 -0.001 0.001 144.0496 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. 0.01616 0.01619 0.02811 0.03176 0.03526 0.03530 0.05847 0.05848 0.06363 0.08427 0.16296 0.16298 0.27817 0.27840 0.28415 0.35964 0.35988 0.36107 0.36164 0.36181 0.36193 Angle between quadratic step and forces= 9.33 degrees. 1 2 0.00012666 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.83981 2.83982 2.06510 2.06510 2.83982 2.06511 2.06511 2.06510 2.06510 2.06167 2.06167 2.06168 2.06168 1.99042 2.06167 2.06167 2.06167 2.06167 1.99044 2.06168 2.06168 2.06167 2.06167 1.99042 0.00001 -2.51413 2.51413 -0.00001 2.51417 -0.00000 0.00000 -2.51417 -2.51414 -0.00002 0.00002 2.51414 0.00008 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 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 0.00028 0.00028 0.00018 0.00018 0.00027 0.00018 0.00018 0.00018 0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00028 0.00028 0.00018 0.00018 0.00027 0.00018 0.00018 0.00018 0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 2.84009 2.84010 2.06528 2.06528 2.84009 2.06529 2.06529 2.06528 2.06528 2.06166 2.06166 2.06167 2.06167 1.99044 2.06166 2.06166 2.06166 2.06166 1.99046 2.06167 2.06167 2.06166 2.06166 1.99044 0.00002 -2.51415 2.51415 -0.00002 2.51418 0.00000 0.00000 -2.51418 -2.51415 -0.00002 0.00002 2.51415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000035 0.000238 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.752579e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 2 3 3 2 3 4 5 3 6 7 8 9 1.5028 1.5028 1.0928 1.0928 1.5028 1.0928 1.0928 1.0928 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 118.1248 118.1248 118.1256 118.1256 114.0428 118.1248 118.1248 118.125 118.125 114.0435 118.1257 118.1257 118.1249 118.1249 114.0426 -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 4 4 5 5 4 4 5 5 6 6 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 6 7 6 7 8 9 8 9 8 9 8 0.0007 -144.0493 144.0493 -0.0007 144.0511 0.0 0.0 -144.0511 -144.0496 -0.001 0.001 -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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 48 27 A' A" 45 27 A' A" 72 117 75 12 12 75.6356124297 9 9 6 2.25e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0024157478 0.000000 1.502765 0.000000 1.502769 1.502769 0.000000 1.092802 2.236244 2.236257 0.000000 1.092802 2.236244 2.236257 1.833446 0.000000 2.236251 1.092810 2.236257 2.533049 3.126964 0.000000 2.236251 1.092810 2.236257 3.126964 2.533049 1.833468 0.000000 2.236257 2.236249 1.092802 3.126979 2.533077 3.126970 2.533058 0.000000 2.236257 2.236249 1.092802 2.533077 3.126979 2.533058 3.126970 1.833444 0.000000 C3H6 CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0H0H0H0H0H0H0/rB:;;;;;;;;/rC:-.7514,-.4338,0;0,.8676,0;.7514,-.4338,0;-1.2665,-.7312,.9167;-1.2665,-.7312,-.9167;0,1.4625,.9167;0,1.4625,-.9167;1.2665,-.7312,-.9167;1.2665,-.7312,.9167; 20.1361205 20.1359250 12.6240765 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2106. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 72 RedAO= T EigKep= 3.22D-03 NBF= 45 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 45 27 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= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. 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") Closed 1 1 1 -117.774701017143 -117.774701017 1 1.162122139753e+02 -4.226582196144e+02 1.130381079401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2145726879 LenY= 2145720813 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= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. 2662 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=14068309. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 2147483648 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= 3.43D-15 4.76D-09 XBig12= 1.07D+01 1.87D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.43D-15 4.76D-09 XBig12= 5.76D-01 2.14D-01. 21 vectors produced by pass 2 Test12= 3.43D-15 4.76D-09 XBig12= 1.25D-02 3.84D-02. 21 vectors produced by pass 3 Test12= 3.43D-15 4.76D-09 XBig12= 6.76D-05 2.30D-03. 21 vectors produced by pass 4 Test12= 3.43D-15 4.76D-09 XBig12= 4.35D-07 1.59D-04. 21 vectors produced by pass 5 Test12= 3.43D-15 4.76D-09 XBig12= 1.83D-09 7.52D-06. 13 vectors produced by pass 6 Test12= 3.43D-15 4.76D-09 XBig12= 8.58D-12 5.93D-07. 3 vectors produced by pass 7 Test12= 3.43D-15 4.76D-09 XBig12= 2.75D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 142 with 21 vectors. FullF1: Do perturbations 1 to 21. Isotropic polarizability for W= 0.000000 30.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.376 -0.000 31.378 -0.000 0.000 29.568 31.821 -0.000 31.820 -0.000 -0.000 30.902 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT134S Wed Mar 6 17:24:44 2024 -10.29707 -10.29691 -10.29691 -0.94429 -0.68129 -0.68129 -0.58005 -0.55046 -0.44140 -0.44139 -0.37788 -0.37788 0.15112 0.15726 0.19843 0.19844 0.22220 0.26751 0.26751 0.33460 0.33460 0.46342 0.49259 0.57402 0.57402 0.59181 0.67831 0.67831 0.73656 0.74309 0.76537 0.76538 0.77767 0.77768 0.78679 0.79112 0.79112 0.93323 0.93323 1.36874 1.42944 1.42945 1.53931 1.67256 1.67257 1.73272 1.78195 1.78196 1.79892 1.84137 1.84138 1.89862 1.94012 2.04146 2.04146 2.16968 2.16969 2.31482 2.31482 2.33022 2.38882 2.38883 2.65158 2.72801 2.72803 2.74098 2.87037 2.87586 3.03363 3.03363 3.19922 3.19924 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C H H H H H H -0.118000 -0.118006 -0.118003 0.059002 0.059002 0.059001 0.059001 0.059002 0.059002 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C C C 0.000003 -0.000004 0.000001 0.00000 1-A'. -3.18895284e-06 2.32785133e-06 3.26344854e-16 3.13757468e+01 -6.25379774e-05 3.13778854e+01 -1.30716549e-09 7.55222551e-10 2.95681395e+01 -19.5190 -18.3198 -12.6792 -0.0007 -0.0006 0.0009 744.7112 745.5611 856.7245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A"|A"|A"|A'|A'|A'|A'|A'|A"|A"|A"|A'|A'|A'|A'|A'|A'|A'|A"|A"|A" 744.7112 745.5611 856.7244 911.5364 911.9377 1068.7192 1069.3925 1091.5419 1147.3118 1199.9230 1199.9303 1228.6319 1449.3010 1449.3888 1521.1378 3146.8479 3147.9082 3157.3543 3241.3454 3242.4976 3255.9043 1.0245 1.0246 1.0444 2.6298 2.6324 1.4651 1.4643 1.4314 1.0078 1.4482 1.4484 2.2689 1.0913 1.0913 1.4481 1.0524 1.0525 1.0677 1.1210 1.1210 1.1158 0.3348 0.3356 0.4516 1.2874 1.2898 0.9859 0.9866 1.0048 0.7816 1.2285 1.2287 2.0179 1.3506 1.3508 1.9742 6.1403 6.1450 6.2710 6.9393 6.9442 6.9689 0.0001 0.0000 0.7565 24.8700 24.9383 6.2647 6.2510 0.0027 0.0000 0.0000 0.0000 0.0000 2.1308 2.1444 0.0000 17.5234 17.5013 0.1267 0.0000 0.0668 17.5028 -0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.33 -0.25 0.09 -0.33 0.25 0.09 -0.00 0.33 -0.18 0.00 -0.33 -0.18 0.33 0.25 0.09 -0.33 -0.25 0.09 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.14 -0.33 -0.16 0.14 0.33 -0.16 0.44 0.00 -0.00 -0.44 -0.00 -0.00 0.14 -0.33 0.16 -0.14 0.33 0.16 -0.00 -0.00 0.03 -0.00 0.00 0.03 0.00 -0.00 0.03 -0.31 -0.18 -0.20 0.31 0.18 -0.20 0.00 0.36 -0.20 -0.00 -0.36 -0.20 -0.31 0.18 -0.20 0.31 -0.18 -0.20 0.19 -0.09 0.00 -0.00 0.24 -0.00 -0.19 -0.09 -0.00 0.31 -0.31 -0.01 0.31 -0.31 0.01 -0.00 0.22 0.02 -0.00 0.22 -0.02 -0.30 -0.31 0.01 -0.30 -0.31 -0.01 -0.13 -0.19 -0.00 0.20 0.00 0.00 -0.13 0.19 -0.00 -0.04 -0.31 0.02 -0.04 -0.31 -0.02 0.49 0.00 0.00 0.49 0.00 -0.00 -0.04 0.30 0.02 -0.04 0.30 -0.02 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