Gaussian 16 GINC-KIMIK2144 LMORAN ch3cl-sh_6311+Gd AM64L-G16RevA.03 24-Jan-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 7 7 22 22 94 (5D, 7F) 6-311+G(d) 15 15 C1[X(CH4ClS)] C1[X(CH4ClS)] RB3LYP 6-311+G(d) FOpt #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 79.5287 -1 1 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-23699.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiri 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=11,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5,53=9/2 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=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,38=5,53=9/2 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 ch3cl-sh_6311+Gd 1 2 3 4 5 6 7 12 1 1 1 35 1 32 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 31.9720718 0 1 1 1 3 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 6 2 3 4 5 7 7 7 7 1.0859 1.0858 1.0861 1.8261 6.13 6.071 6.155 1.3582 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 2 2 2 3 3 4 1 1 1 2 2 3 1 1 1 1 1 1 2 3 4 7 7 7 3 4 5 4 5 5 7 7 7 3 4 4 110.8026 110.8835 108.0547 110.8714 108.1114 107.9897 97.7034 100.9514 96.3441 16.8412 16.7433 16.8058 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 A13 A14 A15 A16 A17 A18 2 3 4 2 3 4 7 7 7 7 7 7 6 6 6 6 6 6 4 4 3 4 4 3 -1 -1 -1 -2 -2 -2 186.7623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.8248 187.1643 149.7549 210.7363 148.0686 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 2 4 2 3 59.0952 -64.4684 177.364 -60.9818 62.5888 -179.2162 63.6454 -59.8788 -178.1477 -29.6793 31.0916 29.9891 -30.414 -30.9849 29.9964 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 97 A 94 A 159 97 87.9789349001 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 94 RedAO= T EigKep= 1.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Berny optimization. local minimum Step number 33 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00020 0.00202 0.01352 0.02414 0.03996 0.06201 0.06569 0.08734 0.09823 0.19072 0.25404 0.26074 0.30187 0.37231 -2.85258321e-07 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.05206 2.05213 2.05215 3.45377 6.38968 6.29681 6.43496 2.56562 1.93666 1.93607 1.88407 1.93666 1.88389 1.88414 1.56487 1.61037 1.54291 0.53943 0.53352 0.53725 3.30569 3.30942 3.44193 2.43264 3.53170 2.51665 1.03972 -1.12148 3.10074 -1.06678 1.09408 -3.12790 1.10784 -1.05336 -3.11441 -0.53620 0.55573 0.53664 -0.54337 -0.55594 0.54312 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00005 -0.00012 -0.00048 -0.00180 -0.00082 -0.00000 0.00006 -0.00004 0.00005 -0.00031 0.00013 0.00012 -0.00021 0.00044 -0.00004 0.00010 0.00004 0.00004 0.00022 0.00022 0.00071 -0.00297 -0.00283 0.00424 -0.00051 -0.00012 -0.00028 0.00013 -0.00010 -0.00005 0.00022 0.00039 0.00034 0.00013 0.00007 -0.00011 -0.00007 -0.00008 0.00006 0.00002 0.00006 0.00011 0.00011 -0.00012 -0.00013 0.00024 0.00001 0.00001 0.00013 -0.00006 0.00010 -0.00011 -0.00008 -0.00004 -0.00004 -0.00023 0.00002 0.00004 0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00004 0.00005 -0.00019 -0.00013 -0.00005 0.00020 0.00009 0.00008 -0.00010 0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00059 -0.00192 -0.00058 0.00001 0.00006 0.00009 -0.00001 -0.00019 0.00002 0.00004 -0.00025 0.00040 -0.00027 0.00011 0.00007 0.00007 0.00046 0.00046 0.00067 -0.00302 -0.00291 0.00406 -0.00046 -0.00032 -0.00040 0.00007 0.00009 0.00004 0.00031 0.00031 0.00037 0.00010 0.00007 -0.00010 -0.00007 -0.00005 0.00005 2.05204 2.05214 2.05221 3.45376 6.38908 6.29489 6.43438 2.56563 1.93672 1.93616 1.88406 1.93648 1.88391 1.88417 1.56462 1.61077 1.54265 0.53955 0.53359 0.53732 3.30614 3.30987 3.44259 2.42963 3.52879 2.52070 1.03927 -1.12179 3.10033 -1.06671 1.09417 -3.12786 1.10816 -1.05305 -3.11404 -0.53610 0.55581 0.53654 -0.54344 -0.55599 0.54317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001279 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.241757e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 6 2 3 4 5 7 7 7 7 1.0859 1.0859 1.0859 1.8277 3.3813 3.3321 3.4052 1.3577 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 2 2 3 1 1 1 1 1 1 2 3 4 7 7 7 3 4 5 4 5 5 7 7 7 3 4 4 110.9626 110.9286 107.9494 110.9627 107.939 107.9531 89.6607 92.2675 88.4024 30.9073 30.5683 30.7819 -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 A13 A14 A15 A16 A17 2 3 4 2 3 7 7 7 7 7 6 6 6 6 6 4 4 3 4 4 -1 -1 -1 -2 -2 189.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 189.6155 197.2079 139.3801 202.3514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 2 4 2 59.5717 -64.2559 177.6591 -61.1221 62.6861 -179.2157 63.4747 -60.3529 -178.4426 -30.7223 31.8411 30.7472 -31.1325 -31.8528 -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 Grimme-D3 -0.0011640098 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; 0.000000 1.085929 0.000000 1.085804 1.787660 0.000000 1.086114 1.788786 1.788553 0.000000 1.826119 2.396484 2.397176 2.395719 0.000000 7.725332 7.472875 7.413497 7.496299 9.549961 0.000000 6.367172 6.130011 6.071020 6.154987 8.191845 1.358171 0.000000 CH4ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; 154.3895687 0.4181278 0.4181106 -101.53445 -88.73222 -10.20873 -9.44852 -7.81788 -7.21293 -7.20340 -7.20340 -5.78244 -5.77488 -5.77488 -0.83821 -0.66708 -0.60008 -0.43452 -0.43437 -0.40100 -0.30249 -0.29537 -0.29536 -0.16717 -0.16717 0.00557 0.01932 0.03061 0.06133 0.06136 0.06647 0.07226 0.07228 0.09078 0.09882 0.10743 0.10752 0.12792 0.15848 0.15853 0.20027 0.22914 0.35500 0.37606 0.37610 0.40946 0.40970 0.41171 0.43728 0.47738 0.47738 0.50563 0.59389 0.59406 0.64110 0.69162 0.86301 0.86315 0.87243 0.87243 0.87575 0.89145 0.89147 0.89630 0.89630 0.90494 1.08200 1.15277 1.37019 1.37029 1.59173 1.59184 1.74855 1.75124 1.75126 1.76805 2.26649 2.26652 2.35130 2.42255 2.42311 2.45417 2.47380 3.06202 3.09633 3.09660 7.72959 9.70151 17.40015 17.40016 17.42831 23.39437 25.82105 25.82108 26.22519 188.87339 215.68252 1-A. 18.0216 -0.1204 -0.0006 18.0220 -141.2307 -41.6053 -41.6092 -0.1666 0.0513 0.0010 -66.4156 33.2097 33.2059 -0.1666 0.0513 0.0010 376.1303 0.2357 0.8060 34.9007 -0.3720 -0.2842 34.9279 -0.6456 -0.8068 0.0323 -5184.3458 -76.7986 -76.5412 0.2720 1.7724 0.9155 0.1421 1.3444 -0.0489 -674.8209 -674.7342 -25.4781 0.0904 -1.2234 -0.8204 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; 0.000000 1.085905 0.000000 1.085940 1.789473 0.000000 1.085950 1.789116 1.789511 0.000000 1.827655 2.396406 2.396288 2.396489 0.000000 4.899971 4.682731 4.662776 4.696959 6.727399 0.000000 3.545236 3.381272 3.332131 3.405233 5.371940 1.357668 0.000000 CH4ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; 154.9190709 0.9955043 0.9954338 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= 86 86 86 86 86 MxSgAt= 7 MxSgA2= 7. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 88.1052589643 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011593525 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 88.2767464938 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011581720 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 88.7489995005 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011601193 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 89.5308701585 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011687615 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 90.8774176251 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0011940603 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 91.3803136098 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012103258 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 87.1525294306 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0016640237 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 92.3977297499 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012871207 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 94.3480341576 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0013674155 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 96.9308929494 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0014804955 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 103.6410834773 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0021552888 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 106.3011834567 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0025730523 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 106.2775181237 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0026438011 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.2037050323 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028133685 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.1013429672 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028888358 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.2893569301 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028985266 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 105.1124229716 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0024616523 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 108.2158672049 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0029691711 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.3707173954 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028315234 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.4467816330 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028438038 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.4552856846 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028439496 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.3753281374 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028322008 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.4003628847 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028346626 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.3827525700 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028327714 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.4263001110 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028404764 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.7079592242 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028908497 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.6613426701 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028823946 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.4785955425 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028498160 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.6655148531 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028832286 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.6756070294 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028854115 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.7082910808 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028907837 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.6690881971 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028834843 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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= 94 RedAO= T EigKep= 5.28D-04 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 96 96 96 96 96 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -898.994522129079 -899.033227503337 -0.038705374258 -899.100494275004 -0.067266771667 -899.100973592063 -0.000479317059 -899.101088829824 -0.000115237761 -899.101119759032 -0.000030929208 -899.101120036448 -0.000000277417 -899.101120045164 -0.000000008716 -899.101120045396 -0.000000000232 -899.101120045439 -0.000000000043 -899.101120045 10 8.971459151500e+02 -2.318256851702e+03 4.340358130970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2087160564 LenY= 2087150714 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 7.09023537e+00 -4.73496125e-02 -2.18198471e-04 1 2 3 4 5 6 7 6 1 1 1 17 1 16 0.001483617 -0.000120717 -0.000043905 -0.000068387 -0.000249914 0.000800867 -0.000057429 0.000855224 -0.000359015 -0.000128410 -0.000503501 -0.000412851 -0.001368869 0.000019961 0.000014746 0.000348877 0.000004123 0.000000655 -0.000209398 -0.000005175 -0.000000497 0.001483617 0.000546426 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -899.103021258654 -899.103024433783 -0.000003175129 -899.103024490642 -0.000000056859 -899.103024494388 -0.000000003746 -899.103024496018 -0.000000001630 -899.103024496066 -0.000000000049 -899.103024496063 0.000000000003 -899.103024496 7 8.971567318434e+02 -2.358631942423e+03 4.547098408296e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2087160564 LenY= 2087150714 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT4209.500S 2020-01-24T15:28:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 C H H H Cl H S -0.951630 0.305799 0.306145 0.305542 0.034836 0.072211 -1.072902 -1.00000 -101.52869 -88.73225 -10.20095 -9.44284 -7.81800 -7.20711 -7.19778 -7.19778 -5.78253 -5.77497 -5.77497 -0.83213 -0.65978 -0.60027 -0.42721 -0.42716 -0.39470 -0.30220 -0.29014 -0.29014 -0.16739 -0.16739 0.01167 0.02009 0.04087 0.06002 0.06013 0.07840 0.08485 0.08491 0.10495 0.11734 0.11814 0.12174 0.16367 0.16377 0.19606 0.22363 0.27472 0.37166 0.37457 0.37618 0.42398 0.42563 0.44050 0.46141 0.48226 0.48238 0.59147 0.60032 0.60216 0.65337 0.77170 0.86960 0.86994 0.87581 0.87765 0.88867 0.89561 0.89576 0.89768 0.89787 0.93796 1.08172 1.16298 1.37789 1.37824 1.60392 1.60411 1.75447 1.75453 1.76803 1.84088 2.27165 2.27170 2.40056 2.43040 2.43061 2.46204 2.48705 3.10122 3.10872 3.10929 7.80539 9.72579 17.40250 17.40268 17.46704 23.40581 25.82700 25.82706 26.29823 188.96147 215.71159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H Cl H S -1.011261 0.303249 0.303751 0.302818 0.109707 0.103111 -1.111375 -1.00000 3.81976336e+00 -7.85994246e-02 6.42663603e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7089 -0.1998 0.0016 9.7109 -78.9207 -41.6207 -41.6437 0.5816 -0.0334 -0.0029 -24.8590 12.4410 12.4180 0.5816 -0.0334 -0.0029 94.5507 0.1090 0.7576 20.9443 -2.6972 0.1442 21.0053 -0.8030 -0.7548 0.0238 -1670.4500 -76.9168 -76.7867 11.9569 -0.5781 1.7374 0.0898 0.2625 -0.0340 -291.9800 -292.0350 -25.5427 0.0087 -0.3397 0.2238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -899.1030245 6.597E-9 1.073E-5 -18.4867899,9.2543141,9.2324757,0.2283495,-0.0631537,-0.0025683 C01 [X(C1H4Cl1S1)] 3.8202321 -0.0505587 0.006389 0.000007200 0.000005276 0.000019185 -0.000014598 0.000004245 0.000009662 -0.000017809 -0.000002755 0.000003232 0.000003759 -0.000012235 -0.000019029 -0.000001434 -0.000002516 0.000000062 -0.000001054 0.000004187 -0.000000059 0.000023937 0.000003799 -0.000013053 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; Gaussian 16 GINC-KIMIK2144 LMORAN ch3cl-sh_6311+Gd AM64L-G16RevA.03 15 C1[X(CH4ClS)] RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; ch3cl-sh_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 12 1 1 1 35 1 32 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 31.9720718 0 1 1 1 3 1 0 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 13.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-23700.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 6 2 3 4 5 7 7 7 7 1.0859 1.0859 1.0859 1.8277 3.3813 3.3321 3.4052 1.3577 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 2 2 2 3 3 4 1 1 1 2 2 3 1 1 1 1 1 1 2 3 4 7 7 7 3 4 5 4 5 5 7 7 7 3 4 4 110.9626 110.9286 107.9494 110.9627 107.939 107.9531 89.6607 92.2675 88.4024 30.9073 30.5683 30.7819 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 A13 A14 A15 A16 A17 A18 2 3 4 2 3 4 7 7 7 7 7 7 6 6 6 6 6 6 4 4 3 4 4 3 -1 -1 -1 -2 -2 -2 189.4019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.6155 197.2079 139.3801 202.3514 144.1933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 4 2 4 2 3 59.5717 -64.2559 177.6591 -61.1221 62.6861 -179.2157 63.4747 -60.3529 -178.4426 -30.7223 31.8411 30.7472 -31.1325 -31.8528 31.1186 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. 0.00003 0.00013 0.00042 0.00060 0.00128 0.03564 0.05191 0.05501 0.08699 0.08743 0.19161 0.24207 0.28267 0.29401 0.32451 Angle between quadratic step and forces= 80.14 degrees. 1 2 3 0.00610484 0.00016045 0.00000003 0.00032267 0.00026439 0.00026439 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.05206 2.05213 2.05215 3.45377 6.38968 6.29681 6.43496 2.56562 1.93666 1.93607 1.88407 1.93666 1.88389 1.88414 1.56487 1.61037 1.54291 0.53943 0.53352 0.53725 3.30569 3.30942 3.44193 2.43264 3.53170 2.51665 1.03972 -1.12148 3.10074 -1.06678 1.09408 -3.12790 1.10784 -1.05336 -3.11441 -0.53620 0.55573 0.53664 -0.54337 -0.55594 0.54312 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00008 0.00002 0.00904 -0.01858 0.00219 0.00000 -0.00004 0.00007 0.00009 0.00002 0.00005 -0.00019 -0.00578 0.00777 -0.00244 0.00029 -0.00044 0.00060 0.00908 0.01012 0.01104 -0.05475 -0.05427 0.08177 -0.00596 -0.00600 -0.00587 -0.00207 -0.00199 -0.00218 0.00802 0.00801 0.00806 0.00060 0.00206 -0.00045 0.00141 -0.00205 -0.00158 0.00011 0.00005 0.00018 0.00002 0.00901 -0.01861 0.00217 0.00000 -0.00003 0.00010 0.00008 -0.00000 0.00003 -0.00019 -0.00581 0.00776 -0.00247 0.00030 -0.00040 0.00061 0.00812 0.00913 0.01020 -0.05463 -0.05418 0.08219 -0.00594 -0.00599 -0.00586 -0.00208 -0.00197 -0.00218 0.00801 0.00798 0.00805 0.00060 0.00203 -0.00042 0.00138 -0.00202 -0.00157 2.05218 2.05218 2.05233 3.45379 6.39869 6.27820 6.43712 2.56562 1.93663 1.93617 1.88415 1.93666 1.88392 1.88395 1.55907 1.61813 1.54044 0.53974 0.53311 0.53785 3.31381 3.31854 3.45212 2.37801 3.47752 2.59883 1.03379 -1.12746 3.09487 -1.06886 1.09211 -3.13009 1.11585 -1.04538 -3.10636 -0.53560 0.55776 0.53622 -0.54199 -0.55796 0.54155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.025113 0.006167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275231e-07 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 97 A 94 A 94 159 97 22 22 107.6690881971 7 7 7 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0028834843 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.085905 0.000000 1.085940 1.789473 0.000000 1.085950 1.789116 1.789511 0.000000 1.827655 2.396406 2.396288 2.396489 0.000000 4.899971 4.682731 4.662776 4.696959 6.727399 0.000000 3.545236 3.381272 3.332131 3.405233 5.371940 1.357668 0.000000 CH4ClS(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;; 154.9190709 0.9955043 0.9954338 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= 94 RedAO= T EigKep= 5.28D-04 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 96 96 96 96 96 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -899.103024496062 -899.103024496 1 8.971567324349e+02 -2.358631939436e+03 4.547098372514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2087160564 LenY= 2087150714 Requested convergence on RMS density matrix=1.00D-08 within1000 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 2129 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=20990483. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 6.60D-15 4.17D-09 XBig12= 4.82D+01 3.18D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.60D-15 4.17D-09 XBig12= 4.57D+00 5.07D-01. 21 vectors produced by pass 2 Test12= 6.60D-15 4.17D-09 XBig12= 1.15D-01 8.43D-02. 21 vectors produced by pass 3 Test12= 6.60D-15 4.17D-09 XBig12= 3.45D-04 5.35D-03. 21 vectors produced by pass 4 Test12= 6.60D-15 4.17D-09 XBig12= 1.06D-06 2.51D-04. 14 vectors produced by pass 5 Test12= 6.60D-15 4.17D-09 XBig12= 1.77D-09 8.08D-06. 3 vectors produced by pass 6 Test12= 6.60D-15 4.17D-09 XBig12= 1.67D-12 2.01D-07. 2 vectors produced by pass 7 Test12= 6.60D-15 4.17D-09 XBig12= 1.90D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.96D-16 Solved reduced A of dimension 124 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.065 -0.207 61.216 0.054 0.022 61.209 79.122 0.428 57.059 0.016 0.008 56.979 (Enter /mnt/data/applications/G16/g16/l716.exe) PT389.100S 2020-01-24T15:28:38.000+01:00 -101.52869 -88.73225 -10.20095 -9.44284 -7.81800 -7.20711 -7.19778 -7.19778 -5.78253 -5.77497 -5.77497 -0.83213 -0.65978 -0.60027 -0.42721 -0.42716 -0.39470 -0.30220 -0.29014 -0.29014 -0.16739 -0.16739 0.01167 0.02009 0.04087 0.06002 0.06013 0.07840 0.08485 0.08491 0.10495 0.11734 0.11814 0.12174 0.16367 0.16377 0.19606 0.22363 0.27472 0.37166 0.37457 0.37618 0.42398 0.42563 0.44050 0.46141 0.48226 0.48238 0.59147 0.60032 0.60216 0.65337 0.77170 0.86960 0.86994 0.87581 0.87765 0.88867 0.89561 0.89576 0.89768 0.89787 0.93796 1.08172 1.16298 1.37789 1.37824 1.60392 1.60411 1.75447 1.75453 1.76803 1.84088 2.27165 2.27170 2.40056 2.43040 2.43061 2.46204 2.48705 3.10122 3.10872 3.10929 7.80539 9.72579 17.40250 17.40268 17.46704 23.40581 25.82700 25.82706 26.29823 188.96147 215.71159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C H H H Cl H S -1.011261 0.303249 0.303751 0.302818 0.109707 0.103111 -1.111375 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 C Cl S -0.101444 0.109707 -1.008264 -1.00000 3.81976348e+00 -7.85995006e-02 6.42696275e-04 7.40654673e+01 -2.07495424e-01 6.12156968e+01 5.37365659e-02 2.21694971e-02 6.12089414e+01 -14.4316 -0.0032 -0.0028 -0.0027 8.6431 20.4198 42.3567 62.4886 65.8646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6400 42.2268 63.8470 67.4845 76.7537 657.3397 1041.6409 1048.3491 1393.5619 1474.2439 1476.2779 2558.6700 3093.9550 3201.9288 3203.8428 2.3663 2.1905 3.3202 1.5310 1.3354 7.7811 1.1613 1.1635 1.1186 1.0535 1.0541 1.0386 1.0259 1.1113 1.1111 0.0021 0.0023 0.0080 0.0041 0.0046 1.9809 0.7424 0.7534 1.2799 1.3491 1.3535 4.0061 5.7860 6.7129 6.7194 39.4436 41.8070 19.2086 10.0126 13.4007 75.1416 3.8915 4.2333 16.9317 11.1094 11.1427 135.4795 26.9233 3.3233 3.1747 0.02 -0.18 0.22 0.21 -0.30 0.26 -0.14 -0.21 0.35 0.01 -0.17 0.22 0.02 0.05 -0.06 -0.01 -0.25 0.62 -0.03 0.04 -0.06 -0.04 0.22 0.13 0.02 0.22 0.15 0.08 0.29 0.21 -0.22 0.30 0.13 -0.03 -0.06 -0.03 0.02 0.43 0.61 0.05 -0.06 -0.05 -0.14 -0.04 0.10 -0.05 -0.05 0.12 -0.17 -0.04 0.13 -0.17 -0.04 0.12 -0.14 0.01 -0.03 0.24 -0.59 -0.63 0.20 0.03 0.01 -0.04 -0.04 -0.15 -0.14 -0.03 -0.18 -0.03 -0.05 -0.20 0.06 -0.06 -0.17 -0.04 0.01 0.05 0.08 -0.27 0.87 0.06 0.02 -0.01 -0.03 -0.11 -0.02 -0.02 -0.14 -0.02 -0.10 -0.15 -0.02 0.05 -0.14 -0.02 -0.03 0.04 0.00 -0.01 0.95 -0.02 0.05 -0.02 0.00 0.64 0.02 0.00 0.41 0.02 -0.06 0.40 -0.05 0.02 0.42 0.06 0.05 -0.26 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.09 -0.51 -0.19 -0.13 -0.21 -0.11 -0.24 0.74 -0.03 -0.13 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.06 -0.56 0.19 -0.05 0.71 0.10 -0.11 -0.18 0.20 -0.18 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.00 -0.00 0.54 -0.01 0.19 0.54 0.20 -0.05 0.54 -0.12 -0.13 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.00 0.04 0.70 0.19 -0.31 -0.07 0.27 0.23 0.25 -0.42 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.32 0.16 -0.11 0.10 0.25 0.65 0.22 -0.44 0.34 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 1.00 0.06 -0.00 -0.03 -0.00 0.00 0.04 0.00 0.00 -0.16 -0.13 0.54 -0.17 0.52 -0.16 -0.15 -0.41 -0.38 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.09 -0.19 -0.16 0.60 -0.03 0.09 -0.04 0.20 0.53 0.48 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 0.04 0.14 0.10 -0.45 -0.26 0.74 -0.22 0.08 0.21 0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 1 1 17 1 16 298.150 1.00000 1 2 3 4 5 6 7 6 1 1 1 17 1 16 12.00000 1.00783 1.00783 1.00783 34.96885 1.00783 31.97207 82.97222 11.64957 1812.89136 1813.01988 1.0 3.8E-4 -6.0E-5 -3.8E-4 0.99993 -0.01171 5.0E-5 0.01171 0.99993 asymmetric 1 7.43494 0.04778 0.04777 154.91907 0.99550 0.99543 116269.6 55.59 60.75 91.86 97.10 110.43 945.77 1498.69 1508.34 2005.02 2121.11 2124.03 3681.36 4451.51 4606.86 4609.62 0.044285 0.051424 0.052368 0.010610 -899.058740 -899.051600 -899.050656 -899.092414 32.269 17.677 87.887 0.000 0.000 0.000 0.889 2.981 39.162 0.889 2.981 25.152 30.492 11.715 23.573 1 0.594 1.981 5.328 2 0.595 1.980 5.152 3 0.597 1.972 4.335 4 0.598 1.970 4.225 5 0.599 1.965 3.972 0.131694e-04 -4.880435 -11.237616 0.308406e+16 15.489122 35.665022 0.632885e-17 -17.198675 -39.601414 1 0.535519e+01 0.728775 1.678067 2 0.489894e+01 0.690102 1.589018 3 0.323284e+01 0.509585 1.173362 4 0.305717e+01 0.485320 1.117491 5 0.268449e+01 0.428862 0.987492 0.148211e+04 3.170881 7.301224 1 0.587849e+01 0.769265 1.771299 2 0.542439e+01 0.734351 1.690905 3 0.377128e+01 0.576489 1.327414 4 0.359779e+01 0.556036 1.280320 5 0.323066e+01 0.509291 1.172686 0.100000e+01 0.000000 0.000000 0.297066e+08 7.472853 17.206880 0.700467e+05 4.845388 11.156918 ch3cl-sh_6311+Gd ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7089 -0.1998 0.0016 9.7109 -78.9207 -41.6207 -41.6437 0.5816 -0.0334 -0.0029 -24.8590 12.4410 12.4180 0.5816 -0.0334 -0.0029 94.5507 0.1090 0.7576 20.9443 -2.6972 0.1442 21.0053 -0.8030 -0.7548 0.0238 -1670.4501 -76.9168 -76.7867 11.9569 -0.5781 1.7374 0.0898 0.2625 -0.0340 -291.9800 -292.0350 -25.5427 0.0087 -0.3397 0.2238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -899.1030245 1.693E-9 1.073E-5 0.0442848 0.051424 -18.4867901,9.2543143,9.2324758,0.22835,-0.0631539,-0.0025683 C01 [X(C1H4Cl1S1)] 3.8202322 -0.0505587 0.006389 1.0011991 0.0323764 0.0028444 0.0218889 0.1221878 0.0000058 0.0029025 0.0001226 0.1230553 -0.0532532 -0.0154506 0.0372905 -0.0182881 0.1119306 0.0301461 0.0594209 0.0301737 -0.021825 -0.0557329 0.0352108 -0.0146891 0.0563994 -0.0105282 0.0424896 -0.0209789 0.042859 0.103621 -0.052269 -0.032871 -0.0240601 -0.0495945 0.0342443 -0.0738581 -0.0392953 -0.0729965 0.0524644 -0.8116856 -0.0160332 -0.0004594 -0.0143971 -0.2580222 0.0002728 -0.0010814 0.0005137 -0.2574242 -0.3964913 -0.0334236 0.0022245 -0.0465431 0.1530401 -0.0000074 0.0027841 -0.0000272 0.1557549 -0.6317672 0.0301913 -0.003151 0.0505345 -1.1528524 0.0009512 -0.0037519 -0.0006454 -1.1556463 74.0676683|-0.1119389|61.2144457|0.0715055|0.0222961|61.2079915 0.000007190 0.000005268 0.000019183 -0.000014596 0.000004246 0.000009664 -0.000017808 -0.000002751 0.000003231 0.000003761 -0.000012233 -0.000019028 -0.000001429 -0.000002516 0.000000063 -0.000001059 0.000004187 -0.000000059 0.000023941 0.000003798 -0.000013053 79.5287 AuxInfo=1/0/N:1,5;7/CRV:;1.1/rA:7CHHHClHS1/rB:s1;s1;s1;s1;;s6;/rC:;;;;;;;