Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Thiocyclam CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 48 48 288 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C5H11NS3)] C1[X(C5H11NS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 170.25519999999995 0 1 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0228,1.6017,.2774;-1.0233,-1.6012,.2775;-2.2851,.0004,-.0452;1.7679,-.0001,.3728;1.0102,-.0001,-.8681;.1655,1.2634,-1.0577;.1651,-1.2633,-1.0577;2.5942,-1.1864,.4929;2.5949,1.1857,.4924;1.6978,-.0002,-1.7361;.7906,2.1538,-1.1299;-.3804,1.1912,-1.9997;-.3807,-1.191,-1.9996;.79,-2.1539,-1.1297;1.9918,-2.0848,.6221;3.2174,-1.1024,1.3828;3.263,-1.3465,-.3662;3.2638,1.345,-.3668;3.2181,1.1017,1.3824;1.9931,2.0846,.6212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460929/Gau-587171.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460929/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization Thiocyclam CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 6 3 7 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 2.0644 1.8191 2.0644 1.8191 1.4539 1.4507 1.4507 1.5316 1.5316 1.1073 1.0903 1.0911 1.0911 1.0903 1.0894 1.0897 1.1005 1.1005 1.0897 1.0894 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 1 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 2 8 9 9 6 7 10 7 10 10 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 98.0783 98.0755 101.7476 111.5646 111.5615 109.6864 113.1466 113.1491 110.206 111.1476 104.2126 104.2126 115.0118 105.735 108.6097 111.4513 109.16 106.4851 115.0147 108.6112 105.7329 109.1591 111.4501 106.4847 111.6691 109.2928 113.6062 106.4401 107.9779 107.5302 113.6049 109.2937 111.6691 107.5307 107.9776 106.4404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 3 3 3 7 3 3 3 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 3 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 5 11 12 1 5 13 14 6 7 10 6 7 10 15 16 17 15 16 17 18 19 20 18 19 20 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 61.8402 -67.544 169.0397 55.089 -61.8387 67.5457 -55.0892 -169.0391 -177.7707 54.6768 -61.5477 -54.7016 177.7458 61.5213 -68.0792 174.4216 54.3386 167.7896 50.2903 -69.7927 -54.3426 -174.426 68.0738 69.7905 -50.2929 -167.7931 -57.1352 63.1862 -179.4725 71.4574 -168.2212 -50.8798 -176.8557 -56.5343 60.807 57.1311 179.4717 -63.1886 -71.4602 50.8804 168.22 176.8529 -60.8065 56.5331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 297 A 288 A 454 297 786.8293234267 20 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= 288 RedAO= T EigKep= 1.10D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Berny optimization. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00743 0.00754 0.00978 0.01021 0.01068 0.02799 0.03155 0.04115 0.04246 0.05334 0.05509 0.05661 0.05744 0.07137 0.07172 0.07263 0.07529 0.07588 0.09758 0.10720 0.11737 0.11892 0.15205 0.15317 0.16000 0.16000 0.16000 0.16004 0.16107 0.16467 0.16679 0.17635 0.18242 0.21717 0.24093 0.24324 0.24736 0.27544 0.28975 0.29016 0.32921 0.33630 0.33662 0.34689 0.34732 0.34773 0.34774 0.34849 0.34881 0.34885 0.35091 0.38155 0.38441 0.44235 -1.15586614e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.98918 3.48631 3.98918 3.48631 2.78263 2.77269 2.77269 2.91324 2.91324 2.09492 2.05897 2.06216 2.06216 2.05897 2.06015 2.06157 2.08578 2.08578 2.06157 2.06015 1.71197 1.71196 1.78936 1.94062 1.94060 1.90623 1.98637 1.98639 1.90293 1.95092 1.80936 1.80936 2.02860 1.83028 1.88021 1.94397 1.89672 1.87757 2.02860 1.88021 1.83028 1.89672 1.94397 1.87757 1.94274 1.90398 1.96416 1.87191 1.89166 1.88634 1.96415 1.90399 1.94274 1.88634 1.89165 1.87191 1.04602 -1.15693 2.97154 0.97512 -1.04602 1.15693 -0.97511 -2.97153 -3.07435 0.94611 -1.06412 -0.94623 3.07423 1.06400 -1.19419 3.02676 0.93333 2.94102 0.87879 -1.21465 -0.93337 -3.02680 1.19415 1.21462 -0.87882 -2.94105 -1.04439 1.05009 3.11546 1.23600 -2.95270 -0.88733 -3.10913 -1.01464 1.05072 1.04438 -3.11548 -1.05012 -1.23601 0.88732 2.95268 3.10912 -1.05074 1.01462 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00001 0.00004 0.00001 0.00009 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00007 0.00007 0.00005 0.00009 0.00005 0.00002 0.00007 -0.00005 -0.00007 -0.00003 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00002 -0.00005 -0.00010 -0.00005 -0.00010 0.00000 -0.00015 -0.00014 -0.00010 -0.00010 0.00007 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00013 0.00014 0.00012 -0.00006 -0.00005 0.00004 -0.00011 -0.00012 0.00018 -0.00005 0.00008 0.00007 0.00017 0.00007 0.00010 -0.00000 -0.00008 -0.00029 0.00017 0.00010 0.00007 -0.00008 -0.00000 -0.00029 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00007 -0.00002 -0.00002 -0.00001 0.00007 0.00002 -0.00003 -0.00039 0.00018 0.00002 0.00027 0.00039 -0.00019 -0.00028 -0.00003 -0.00014 0.00015 0.00001 -0.00015 0.00013 -0.00001 -0.00002 0.00003 -0.00003 0.00005 0.00010 0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00009 -0.00004 0.00020 0.00042 0.00001 -0.00012 0.00010 -0.00030 -0.00001 0.00020 -0.00020 -0.00019 0.00001 -0.00040 0.00012 0.00032 -0.00009 0.00002 0.00021 -0.00019 0.00001 -0.00009 0.00001 -0.00008 0.00000 -0.00013 -0.00013 -0.00013 -0.00013 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 0.00016 0.00017 0.00012 -0.00008 -0.00006 0.00001 -0.00010 -0.00012 0.00019 -0.00005 0.00006 0.00006 0.00016 0.00006 0.00009 -0.00001 -0.00007 -0.00026 0.00016 0.00009 0.00006 -0.00006 -0.00001 -0.00025 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00001 -0.00004 -0.00002 0.00007 0.00002 -0.00002 -0.00048 0.00019 0.00005 0.00028 0.00048 -0.00020 -0.00029 -0.00007 -0.00010 0.00018 0.00005 -0.00018 0.00009 -0.00004 -0.00006 -0.00000 -0.00006 0.00007 0.00012 0.00007 0.00008 0.00002 0.00008 -0.00006 -0.00011 -0.00005 0.00025 0.00044 0.00008 -0.00004 0.00015 -0.00021 0.00004 0.00023 -0.00013 -0.00024 -0.00006 -0.00042 0.00005 0.00023 -0.00013 -0.00003 0.00014 -0.00022 3.98919 3.48622 3.98919 3.48622 2.78263 2.77256 2.77256 2.91311 2.91310 2.09498 2.05902 2.06221 2.06221 2.05902 2.06019 2.06160 2.08582 2.08582 2.06160 2.06019 1.71213 1.71213 1.78948 1.94054 1.94054 1.90624 1.98627 1.98627 1.90312 1.95087 1.80942 1.80942 2.02875 1.83034 1.88030 1.94396 1.89665 1.87732 2.02876 1.88030 1.83034 1.89665 1.94396 1.87732 1.94271 1.90395 1.96415 1.87190 1.89168 1.88641 1.96414 1.90395 1.94271 1.88641 1.89168 1.87190 1.04554 -1.15674 2.97160 0.97540 -1.04554 1.15674 -0.97540 -2.97160 -3.07444 0.94629 -1.06407 -0.94641 3.07432 1.06396 -1.19425 3.02676 0.93327 2.94108 0.87891 -1.21458 -0.93329 -3.02678 1.19423 1.21456 -0.87893 -2.94110 -1.04414 1.05054 3.11554 1.23596 -2.95255 -0.88755 -3.10909 -1.01442 1.05059 1.04414 -3.11554 -1.05054 -1.23596 0.88755 2.95255 3.10909 -1.05059 1.01441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.001301 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.779541e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 6 3 7 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 2.111 1.8449 2.111 1.8449 1.4725 1.4672 1.4672 1.5416 1.5416 1.1086 1.0896 1.0913 1.0913 1.0896 1.0902 1.0909 1.1037 1.1037 1.0909 1.0902 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 1 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 2 8 9 9 6 7 10 7 10 10 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 98.0886 98.0884 102.5228 111.1893 111.1883 109.2189 113.8106 113.8116 109.0298 111.7797 103.6688 103.6685 116.2301 104.8672 107.7283 111.3812 108.674 107.5769 116.2302 107.7281 104.8675 108.6738 111.3813 107.5769 111.3106 109.0902 112.5379 107.2527 108.3839 108.0792 112.5377 109.0904 111.3106 108.0792 108.3838 107.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 3 3 3 7 3 3 3 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 3 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 5 11 12 1 5 13 14 6 7 10 6 7 10 15 16 17 15 16 17 18 19 20 18 19 20 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 59.9324 -66.2871 170.2568 55.8704 -59.9324 66.2874 -55.8696 -170.2561 -176.1471 54.2083 -60.9695 -54.2149 176.1405 60.9627 -68.4222 173.4208 53.4758 168.5079 50.3509 -69.5941 -53.478 -173.4231 68.4196 69.5925 -50.3526 -168.5098 -59.8394 60.166 178.5026 70.8176 -169.1771 -50.8404 -178.1401 -58.1347 60.2019 59.8386 -178.5039 -60.1673 -70.8179 50.8397 169.1762 178.1396 -60.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0228378184 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0228,1.6017,.2774;-1.0233,-1.6012,.2775;-2.2851,.0004,-.0452;1.7679,-.0001,.3728;1.0102,-.0001,-.8681;.1655,1.2634,-1.0578;.1651,-1.2633,-1.0577;2.5942,-1.1864,.4929;2.5949,1.1857,.4924;1.6978,-.0002,-1.7361;.7906,2.1538,-1.1299;-.3803,1.1912,-1.9997;-.3807,-1.191,-1.9996;.79,-2.1539,-1.1297;1.9918,-2.0848,.6221;3.2174,-1.1024,1.3828;3.263,-1.3465,-.3662;3.2638,1.345,-.3668;3.2181,1.1017,1.3824;1.9931,2.0846,.6212; 0.000000 3.202879 0.000000 2.064360 2.064350 0.000000 3.219109 3.219183 4.074497 0.000000 2.830339 2.830390 3.396523 1.453936 0.000000 1.819090 3.376695 2.937023 2.492062 1.531591 0.000000 3.376602 1.819098 2.936959 2.492097 1.531590 2.526681 0.000000 4.571900 3.647521 5.050309 1.450687 2.401854 3.782129 2.882800 0.000000 3.647914 4.572149 5.050644 1.450689 2.401811 2.882924 3.782114 2.372105 0.000000 3.744503 3.744537 4.326932 2.109986 1.107256 2.098697 2.098695 2.679372 2.679105 0.000000 2.360865 4.401276 3.908196 2.802220 2.180834 1.090335 3.474648 4.128380 2.612433 2.414598 0.000000 2.401306 3.660117 2.977628 3.415058 2.152469 1.091069 2.685040 4.551255 3.881125 2.409862 1.747689 0.000000 3.660029 2.401333 2.977578 3.415074 2.152456 2.685030 1.091069 3.881070 4.551200 2.409843 3.649136 2.382169 0.000000 4.401185 2.360842 3.908125 2.802264 2.180818 3.474637 1.090335 2.612337 4.128251 2.414571 4.307750 3.649137 1.747685 0.000000 4.774584 3.072943 4.804697 2.111496 2.744197 4.167468 2.614034 1.089411 3.328233 3.161199 4.741162 4.820080 3.647057 2.125573 0.000000 5.149131 4.410686 5.790813 2.082423 3.339746 4.568107 3.911322 1.089686 2.532922 3.640290 4.775583 5.444818 4.939162 3.648457 1.745327 0.000000 5.241522 4.341758 5.718239 2.143391 2.672022 4.108998 3.175131 1.100475 2.756031 2.477659 4.352933 4.730932 3.996031 2.711170 1.771418 1.766596 0.000000 4.342336 5.241603 5.718580 2.143376 2.671972 3.175468 4.108820 2.755995 1.100474 2.477323 2.711697 3.996255 4.730741 4.352527 3.789450 3.008823 2.691519 0.000000 4.410938 5.149361 5.791071 2.082435 3.339726 3.911374 4.568130 2.532956 1.089686 3.640126 3.648461 4.939180 5.444802 4.775538 3.498008 2.204103 3.008902 1.766601 0.000000 3.073590 4.775110 4.805309 2.111498 2.744102 2.614059 4.167536 3.328238 1.089410 3.160759 2.125336 3.646987 4.820058 4.741124 4.169434 3.498001 3.789474 1.771413 1.745330 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0241,-1.6014,-.3872;-1.0242,1.6014,-.387;-2.2998,0,-.1232;1.7682,0,-.3533;.9539,-.0001,.8512;.1013,-1.2634,1.0015;.1012,1.2632,1.0016;2.5993,1.1862,-.4351;2.5997,-1.1859,-.4348;1.6007,-.0001,1.75;.7222,-2.154,1.1023;-.4875,-1.1913,1.9172;-.4876,1.1909,1.9173;.7221,2.1538,1.1026;2.0036,2.0847,-.5919;3.263,1.1022,-1.2952;3.2276,1.3462,.4541;3.2282,-1.3454,.4544;3.2634,-1.1019,-1.295;2.0044,-2.0847,-.5913; 1.5337034 0.8828118 0.6570162 -88.88495 -88.86595 -88.86595 -14.30719 -10.20953 -10.19831 -10.19830 -10.17662 -10.17661 -7.96947 -7.95168 -7.95167 -5.93396 -5.93035 -5.92194 -5.91622 -5.91621 -5.91177 -5.91176 -5.90483 -5.90483 -0.93568 -0.85289 -0.78216 -0.77373 -0.70287 -0.66060 -0.64087 -0.61130 -0.53878 -0.49217 -0.48204 -0.46594 -0.43781 -0.43691 -0.40751 -0.40502 -0.38574 -0.37429 -0.37184 -0.35843 -0.35331 -0.35235 -0.32934 -0.27702 -0.23996 -0.23820 -0.21743 -0.04718 -0.03026 0.00571 0.01627 0.01711 0.02270 0.02954 0.04253 0.04779 0.04793 0.05283 0.06496 0.06531 0.07399 0.07951 0.08001 0.08726 0.09113 0.09417 0.09630 0.10706 0.11545 0.11782 0.12428 0.12703 0.13480 0.13733 0.14619 0.15233 0.16355 0.16636 0.17040 0.17073 0.18434 0.18929 0.19480 0.19532 0.20031 0.20998 0.21407 0.23128 0.23298 0.24367 0.24874 0.24998 0.25379 0.26015 0.27763 0.28316 0.28702 0.28803 0.29155 0.29876 0.31128 0.31550 0.32826 0.33075 0.33416 0.34834 0.35135 0.36033 0.36821 0.37303 0.37703 0.39440 0.41927 0.43685 0.44432 0.46093 0.49456 0.50094 0.52189 0.53555 0.54860 0.57546 0.57818 0.58119 0.60439 0.61864 0.62616 0.64850 0.66339 0.66676 0.66968 0.68119 0.68936 0.69362 0.70503 0.71416 0.72445 0.72718 0.75031 0.75086 0.76680 0.76985 0.78381 0.78665 0.80308 0.82457 0.83901 0.85219 0.86617 0.87356 0.87906 0.89093 0.91963 0.93783 0.94367 0.96071 1.00813 1.03301 1.06949 1.08144 1.10030 1.13013 1.13657 1.15300 1.16659 1.17138 1.22858 1.25237 1.28824 1.29298 1.38547 1.44160 1.44241 1.44976 1.50148 1.51275 1.53204 1.54432 1.55199 1.56348 1.59700 1.61778 1.61828 1.63119 1.63820 1.64039 1.65352 1.68064 1.68936 1.69670 1.72002 1.72122 1.72844 1.73702 1.74602 1.77709 1.80498 1.81186 1.81256 1.84225 1.86995 1.91902 1.92150 1.94732 1.95208 1.96440 1.97895 2.03762 2.06412 2.06822 2.07536 2.10079 2.12817 2.14610 2.17556 2.20524 2.21790 2.26356 2.27339 2.30667 2.34368 2.41800 2.43559 2.43789 2.47035 2.51586 2.51958 2.53100 2.56149 2.56388 2.57820 2.58420 2.64160 2.65489 2.67250 2.67599 2.72943 2.74862 2.75993 2.79410 2.79548 2.80700 2.88674 2.89598 2.93479 2.99613 3.08158 3.10772 3.13779 3.20214 3.27216 3.32771 3.58223 3.58255 3.73891 3.75076 3.77832 3.79045 3.81980 3.82766 3.84383 3.94054 4.24259 4.31825 4.89705 4.91972 7.81993 7.90710 7.92452 17.28928 17.30531 17.33664 17.37267 17.38352 17.44293 17.46812 17.48910 17.49449 23.80803 23.83340 23.88329 23.95207 23.98776 35.55706 189.00224 189.08958 189.10719 1-A. 4.4287 0.0001 3.8765 5.8857 -78.7209 -77.8409 -78.0427 -0.0004 -0.3766 -0.0009 -0.5194 0.3606 0.1588 -0.0004 -0.3766 -0.0009 24.7396 -0.0013 9.5885 16.4601 -0.0005 -4.2477 3.5396 0.0012 5.5936 0.0001 -1478.8771 -814.3711 -297.2025 -0.0041 -21.4457 -0.0064 -0.0037 -6.5270 -0.0011 -388.2522 -292.3339 -183.0269 -0.0020 0.4409 0.0016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.2641,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; 0.000000 3.293170 0.000000 2.110981 2.110983 0.000000 3.320329 3.320340 4.184589 0.000000 2.879966 2.879968 3.453485 1.472505 0.000000 1.844874 3.436626 2.992616 2.525424 1.541621 0.000000 3.436620 1.844875 2.992611 2.525437 1.541620 2.552803 0.000000 4.691254 3.758937 5.174433 1.467244 2.425473 3.821364 2.914748 0.000000 3.759038 4.691306 5.174511 1.467244 2.425460 2.914774 3.821359 2.392263 0.000000 3.784375 3.784373 4.374357 2.112285 1.108585 2.100778 2.100773 2.677369 2.677297 0.000000 2.371117 4.458235 3.959649 2.811045 2.188256 1.089559 3.498041 4.146551 2.615244 2.424735 0.000000 2.412561 3.704244 3.021974 3.441767 2.155158 1.091250 2.704715 4.577335 3.900313 2.399510 1.759567 0.000000 3.704224 2.412559 3.021957 3.441774 2.155154 2.704706 1.091250 3.900313 4.577316 2.399508 3.671553 2.399180 0.000000 4.458233 2.371122 3.959646 2.811072 2.188256 3.498040 1.089559 2.615239 4.146527 2.424724 4.328243 3.671556 1.759567 0.000000 4.888954 3.178057 4.926087 2.122251 2.762276 4.206365 2.644729 1.090185 3.348828 3.159926 4.759214 4.851347 3.671578 2.123748 0.000000 5.287228 4.546437 5.939010 2.095224 3.363346 4.610120 3.950478 1.090936 2.545964 3.633555 4.789198 5.473605 4.965204 3.655434 1.756165 0.000000 5.322522 4.419821 5.801633 2.147679 2.669632 4.111584 3.176139 1.103745 2.757965 2.447088 4.343486 4.711912 3.974307 2.703205 1.779255 1.776441 0.000000 4.419986 5.322536 5.801725 2.147676 2.669627 3.176240 4.111540 2.757949 1.103746 2.447006 2.703351 3.974367 4.711866 4.343387 3.789085 3.010396 2.670305 0.000000 4.546490 5.287274 5.939062 2.095227 3.363341 3.950481 4.610128 2.545981 1.090936 3.633516 3.655410 4.965194 5.473601 4.789204 3.514974 2.212061 3.010442 1.776442 0.000000 3.178211 4.889073 4.926226 2.122251 2.762238 2.644711 4.206372 3.348830 1.090184 3.159794 2.123644 3.671525 4.851320 4.759206 4.191075 3.514972 3.789093 1.779253 1.756167 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0617,-1.6466,-.3824;-1.0617,1.6466,-.3823;-2.3546,0,-.1118;1.8216,0,-.3757;.9693,0,.8251;.1198,-1.2764,.9853;.1198,1.2764,.9854;2.67,1.1962,-.4239;2.6701,-1.1961,-.4238;1.6147,0,1.7265;.747,-2.1641,1.0609;-.4553,-1.1996,1.9096;-.4553,1.1995,1.9096;.747,2.1641,1.061;2.0775,2.0955,-.5929;3.3667,1.1061,-1.2585;3.258,1.3352,.4997;3.2582,-1.3351,.4998;3.3668,-1.106,-1.2584;2.0776,-2.0955,-.5928; 1.4933612 0.8451554 0.6257254 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= 295 295 295 295 295 MxSgAt= 20 MxSgA2= 20. 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= 288 RedAO= T EigKep= 1.22D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 295 295 295 295 295 MxSgAt= 20 MxSgA2= 20. 1 1.74239371e+00 3.03355093e-05 1.52514908e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000014732 0.015575959 0.006044214 0.000014590 -0.015570142 0.006039228 -0.015884053 0.000006868 -0.001934498 0.000396385 0.000000210 0.002902750 -0.002219207 0.000001056 -0.006673208 0.003665313 0.005052044 -0.006570926 0.003671573 -0.005062068 -0.006569018 0.004180661 -0.007986701 0.004549035 0.004183786 0.007985734 0.004548156 0.001559950 -0.000002453 -0.000207091 0.000173262 -0.000071720 0.001004289 -0.000839337 -0.000784042 -0.000047086 -0.000841838 0.000784307 -0.000044980 0.000175404 0.000071910 0.001001947 -0.000805406 -0.000605847 -0.000264618 0.000870109 0.000511949 0.001044242 0.000809175 0.000762543 -0.002801047 0.000810144 -0.000763466 -0.002800798 0.000869925 -0.000512120 0.001044255 -0.000805166 0.000605978 -0.000264845 0.015884053 0.004604719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1446.64387508166 -1446.64387631911 -0.000001237456 -1446.64387633090 -0.000000011787 -1446.64387634409 -0.000000013192 -1446.64387634541 -0.000000001324 -1446.64387634547 -0.000000000061 -1446.64387634544 0.000000000030 -1446.64387634546 -0.000000000015 -1446.64387634541 0.000000000049 -1446.64387635 9 1.443714068053e+03 -4.972933214967e+03 1.308974766416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549564971 LenY= 7549476321 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1834.800S 2024-08-22T11:46:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.079066 -0.078979 -0.176319 0.141789 -0.163207 -0.447651 -0.447707 -0.372793 -0.372802 0.178039 0.236410 0.231058 0.231069 0.236412 0.152858 0.151729 0.137287 0.137285 0.151732 0.152854 -0.00000 -88.88769 -88.86936 -88.86936 -14.30965 -10.21362 -10.20235 -10.20234 -10.17849 -10.17849 -7.97104 -7.95403 -7.95402 -5.93560 -5.93216 -5.92347 -5.91866 -5.91866 -5.91426 -5.91426 -5.90718 -5.90718 -0.92671 -0.84102 -0.77638 -0.76846 -0.70019 -0.65884 -0.64009 -0.61174 -0.53802 -0.49048 -0.47910 -0.46145 -0.43445 -0.43278 -0.40932 -0.40345 -0.38482 -0.37488 -0.36809 -0.35500 -0.35233 -0.35094 -0.33025 -0.27912 -0.24289 -0.23755 -0.21922 -0.05907 -0.03978 0.00522 0.01258 0.01682 0.02202 0.02812 0.04154 0.04711 0.04769 0.05159 0.06403 0.06447 0.07311 0.07846 0.07914 0.08538 0.08939 0.09267 0.09560 0.10471 0.11321 0.11643 0.12233 0.12551 0.13336 0.13557 0.14409 0.15120 0.16154 0.16314 0.16868 0.16877 0.18305 0.18910 0.19234 0.19560 0.20033 0.20810 0.21123 0.22859 0.23043 0.23957 0.24862 0.24993 0.25072 0.25599 0.27142 0.28376 0.28724 0.28781 0.28864 0.29822 0.30877 0.31522 0.32336 0.32853 0.33270 0.34210 0.35246 0.35434 0.36676 0.36910 0.37423 0.39418 0.41896 0.43214 0.45127 0.46312 0.48973 0.50034 0.51876 0.53385 0.54859 0.57358 0.57509 0.57943 0.60526 0.61685 0.62725 0.64564 0.65853 0.66575 0.67029 0.68274 0.68927 0.69016 0.70078 0.70636 0.72193 0.72930 0.74038 0.75067 0.75479 0.76732 0.78087 0.78747 0.79451 0.82148 0.83539 0.85112 0.86407 0.86628 0.87235 0.87750 0.91495 0.92337 0.92948 0.95303 0.99462 1.03384 1.07262 1.07883 1.09483 1.11962 1.12533 1.12698 1.15306 1.16252 1.22320 1.24440 1.28559 1.28992 1.37058 1.43364 1.43756 1.45166 1.49363 1.50255 1.53296 1.53568 1.54672 1.55969 1.58768 1.60734 1.61422 1.62619 1.63160 1.63863 1.64706 1.67346 1.68197 1.69363 1.70429 1.71321 1.71409 1.72506 1.73500 1.77313 1.79371 1.79864 1.80019 1.83478 1.85643 1.90236 1.91494 1.93362 1.94367 1.95398 1.96886 2.03061 2.05796 2.06351 2.06506 2.08593 2.11613 2.14011 2.16458 2.18930 2.20916 2.25548 2.27583 2.29564 2.33447 2.41381 2.42949 2.43489 2.46660 2.51131 2.51666 2.52629 2.55749 2.55882 2.57026 2.57857 2.63321 2.64349 2.66483 2.66680 2.71881 2.73449 2.74912 2.77884 2.78091 2.79115 2.86453 2.86646 2.91986 2.98447 3.06180 3.09100 3.12037 3.17621 3.24540 3.30746 3.56173 3.56386 3.72898 3.74221 3.77737 3.78329 3.80811 3.82285 3.83827 3.91536 4.21779 4.30363 4.85744 4.87929 7.81366 7.89439 7.90687 17.28183 17.29919 17.33053 17.37398 17.37476 17.43312 17.45078 17.46870 17.47916 23.78326 23.82566 23.87010 23.93986 23.97293 35.53886 188.99162 189.07575 189.08654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.087726 -0.087715 -0.176108 0.113646 -0.278605 -0.373965 -0.373961 -0.370015 -0.370019 0.184958 0.233055 0.229033 0.229035 0.233058 0.154815 0.153374 0.139477 0.139475 0.153375 0.154813 0.00000 1.81839578e+00 3.63079611e-06 1.57534729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6219 0.0000 4.0041 6.1151 -78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002 -0.2389 0.5990 -0.3601 -0.0000 -0.1480 -0.0002 27.6620 -0.0005 10.3363 17.0592 -0.0001 -4.3603 3.9757 0.0004 5.0839 0.0000 -1544.9227 -838.9825 -293.1577 -0.0007 -23.6809 -0.0013 -0.0005 -6.0351 -0.0001 -404.9512 -304.3983 -187.4163 -0.0002 1.0679 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1446.6438763 1.008E-9 2.421E-5 -0.190175,0.4453697,-0.2551947,0.0001507,0.1143861,-0.0002119 C01 [X(C5H11N1S3)] 1.9033379 -0.0005009 -1.4715933 0.000005744 0.000009970 -0.000029250 0.000005817 -0.000009870 -0.000029340 -0.000023274 -0.000000006 0.000018048 0.000026805 0.000000001 0.000056030 0.000008366 0.000000148 -0.000059242 -0.000000611 -0.000037502 0.000081773 -0.000000447 0.000037629 0.000082476 -0.000025660 0.000037015 -0.000008559 -0.000025525 -0.000036824 -0.000007903 -0.000000333 -0.000000122 -0.000016812 0.000012241 0.000010219 -0.000019545 0.000009603 0.000004219 -0.000024159 0.000009704 -0.000004273 -0.000024254 0.000012732 -0.000010418 -0.000019123 -0.000011988 -0.000006730 0.000002216 -0.000003794 0.000006137 0.000013337 0.000007897 -0.000001244 -0.000015850 0.000007929 0.000001326 -0.000015811 -0.000003785 -0.000006192 0.000013295 -0.000011421 0.000006517 0.000002674 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.264,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Thiocyclam CONF1 water EM64L-G16RevC.01 54 C1[X(C5H11NS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.2641,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; Optimization Thiocyclam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 6 3 7 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 2.111 1.8449 2.111 1.8449 1.4725 1.4672 1.4672 1.5416 1.5416 1.1086 1.0896 1.0913 1.0913 1.0896 1.0902 1.0909 1.1037 1.1037 1.0909 1.0902 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 1 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 2 8 9 9 6 7 10 7 10 10 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 98.0886 98.0884 102.5228 111.1893 111.1883 109.2189 113.8106 113.8116 109.0298 111.7797 103.6688 103.6685 116.2301 104.8672 107.7283 111.3812 108.674 107.5769 116.2302 107.7281 104.8675 108.6738 111.3813 107.5769 111.3106 109.0902 112.5379 107.2527 108.3839 108.0792 112.5377 109.0904 111.3106 108.0792 108.3838 107.2528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 3 3 3 7 3 3 3 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 3 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 5 11 12 1 5 13 14 6 7 10 6 7 10 15 16 17 15 16 17 18 19 20 18 19 20 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 59.9324 -66.2871 170.2568 55.8704 -59.9324 66.2874 -55.8696 -170.2561 -176.1471 54.2083 -60.9695 -54.2149 176.1405 60.9627 -68.4222 173.4208 53.4758 168.5079 50.3509 -69.5941 -53.478 -173.4231 68.4196 69.5925 -50.3526 -168.5098 -59.8394 60.166 178.5026 70.8176 -169.1771 -50.8404 -178.1401 -58.1347 60.2019 59.8386 -178.5039 -60.1673 -70.8179 50.8397 169.1762 178.1396 -60.2028 58.1337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00428 0.00502 0.00731 0.00894 0.02604 0.03160 0.03919 0.04065 0.04774 0.04876 0.05215 0.05555 0.06135 0.06167 0.06171 0.06205 0.07120 0.07899 0.08906 0.09065 0.09592 0.10864 0.12320 0.13024 0.13743 0.14109 0.16071 0.16254 0.16504 0.16829 0.17153 0.17525 0.19133 0.19746 0.20335 0.23891 0.25308 0.26027 0.29057 0.29221 0.30413 0.30922 0.33394 0.33537 0.33644 0.33797 0.34152 0.34238 0.34448 0.34894 0.35875 0.37453 0.38305 Angle between quadratic step and forces= 45.93 degrees. 1 2 0.00015415 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.98918 3.48631 3.98918 3.48631 2.78263 2.77269 2.77269 2.91324 2.91324 2.09492 2.05897 2.06216 2.06216 2.05897 2.06015 2.06157 2.08578 2.08578 2.06157 2.06015 1.71197 1.71196 1.78936 1.94062 1.94060 1.90623 1.98637 1.98639 1.90293 1.95092 1.80936 1.80936 2.02860 1.83028 1.88021 1.94397 1.89672 1.87757 2.02860 1.88021 1.83028 1.89672 1.94397 1.87757 1.94274 1.90398 1.96416 1.87191 1.89166 1.88634 1.96415 1.90399 1.94274 1.88634 1.89165 1.87191 1.04602 -1.15693 2.97154 0.97512 -1.04602 1.15693 -0.97511 -2.97153 -3.07435 0.94611 -1.06412 -0.94623 3.07423 1.06400 -1.19419 3.02676 0.93333 2.94102 0.87879 -1.21465 -0.93337 -3.02680 1.19415 1.21462 -0.87882 -2.94105 -1.04439 1.05009 3.11546 1.23600 -2.95270 -0.88733 -3.10913 -1.01464 1.05072 1.04438 -3.11548 -1.05012 -1.23601 0.88732 2.95268 3.10912 -1.05074 1.01462 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00017 0.00012 -0.00017 0.00008 -0.00013 -0.00013 -0.00012 -0.00011 0.00002 0.00006 0.00007 0.00007 0.00006 0.00003 0.00003 0.00007 0.00007 0.00003 0.00003 0.00015 0.00016 0.00008 -0.00010 -0.00008 0.00001 -0.00007 -0.00008 0.00014 -0.00004 0.00004 0.00005 0.00017 0.00006 0.00011 -0.00001 -0.00009 -0.00027 0.00017 0.00012 0.00006 -0.00009 -0.00001 -0.00027 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00004 -0.00002 0.00005 0.00000 -0.00001 -0.00046 0.00017 0.00003 0.00026 0.00046 -0.00018 -0.00028 -0.00005 0.00002 0.00022 0.00012 -0.00009 0.00011 0.00001 -0.00002 0.00003 -0.00003 0.00014 0.00018 0.00013 0.00007 0.00002 0.00007 -0.00009 -0.00015 -0.00010 0.00016 0.00035 -0.00004 -0.00006 0.00014 -0.00026 0.00000 0.00020 -0.00020 -0.00014 0.00006 -0.00033 0.00007 0.00027 -0.00012 0.00001 0.00021 -0.00018 0.00012 -0.00017 0.00012 -0.00017 0.00008 -0.00013 -0.00013 -0.00012 -0.00011 0.00002 0.00006 0.00007 0.00007 0.00006 0.00003 0.00003 0.00007 0.00007 0.00003 0.00003 0.00015 0.00016 0.00008 -0.00010 -0.00008 0.00001 -0.00007 -0.00008 0.00014 -0.00004 0.00004 0.00005 0.00017 0.00006 0.00011 -0.00001 -0.00009 -0.00027 0.00017 0.00012 0.00006 -0.00009 -0.00001 -0.00027 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00005 0.00001 -0.00004 -0.00002 0.00005 0.00000 -0.00001 -0.00046 0.00017 0.00003 0.00026 0.00046 -0.00018 -0.00028 -0.00005 0.00002 0.00022 0.00012 -0.00009 0.00011 0.00001 -0.00002 0.00003 -0.00003 0.00014 0.00018 0.00013 0.00007 0.00002 0.00007 -0.00009 -0.00015 -0.00010 0.00016 0.00035 -0.00004 -0.00006 0.00014 -0.00026 0.00000 0.00020 -0.00020 -0.00014 0.00006 -0.00033 0.00007 0.00027 -0.00012 0.00001 0.00021 -0.00018 3.98930 3.48614 3.98930 3.48614 2.78271 2.77256 2.77256 2.91312 2.91313 2.09494 2.05903 2.06223 2.06223 2.05903 2.06018 2.06160 2.08584 2.08584 2.06160 2.06018 1.71212 1.71212 1.78944 1.94052 1.94052 1.90624 1.98630 1.98630 1.90306 1.95089 1.80940 1.80941 2.02877 1.83034 1.88033 1.94396 1.89663 1.87730 2.02877 1.88033 1.83034 1.89663 1.94396 1.87730 1.94271 1.90395 1.96417 1.87190 1.89166 1.88639 1.96417 1.90395 1.94271 1.88639 1.89166 1.87190 1.04556 -1.15675 2.97158 0.97538 -1.04556 1.15675 -0.97538 -2.97158 -3.07433 0.94633 -1.06400 -0.94631 3.07434 1.06401 -1.19421 3.02679 0.93330 2.94115 0.87897 -1.21452 -0.93330 -3.02679 1.19421 1.21452 -0.87896 -2.94115 -1.04424 1.05045 3.11542 1.23594 -2.95256 -0.88759 -3.10913 -1.01444 1.05053 1.04424 -3.11542 -1.05045 -1.23594 0.88759 2.95256 3.10913 -1.05052 1.01445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.000985 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.879999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 6 3 7 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 2.111 1.8449 2.111 1.8449 1.4725 1.4672 1.4672 1.5416 1.5416 1.1086 1.0896 1.0913 1.0913 1.0896 1.0902 1.0909 1.1037 1.1037 1.0909 1.0902 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 1 5 5 8 4 4 4 6 6 7 1 1 1 5 5 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 2 8 9 9 6 7 10 7 10 10 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 98.0886 98.0884 102.5228 111.1893 111.1883 109.2189 113.8106 113.8116 109.0298 111.7797 103.6688 103.6685 116.2301 104.8672 107.7283 111.3812 108.674 107.5769 116.2302 107.7281 104.8675 108.6738 111.3813 107.5769 111.3106 109.0902 112.5379 107.2527 108.3839 108.0792 112.5377 109.0904 111.3106 108.0792 108.3838 107.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 3 3 3 7 3 3 3 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 6 6 6 3 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 5 11 12 1 5 13 14 6 7 10 6 7 10 15 16 17 15 16 17 18 19 20 18 19 20 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 59.9324 -66.2871 170.2568 55.8704 -59.9324 66.2874 -55.8696 -170.2561 -176.1471 54.2083 -60.9695 -54.2149 176.1405 60.9627 -68.4222 173.4208 53.4758 168.5079 50.3509 -69.5941 -53.478 -173.4231 68.4196 69.5925 -50.3526 -168.5098 -59.8394 60.166 178.5026 70.8176 -169.1771 -50.8404 -178.1401 -58.1347 60.2019 59.8386 -178.5039 -60.1673 -70.8179 50.8397 169.1762 178.1396 -60.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 297 A 288 A 288 454 297 48 48 773.6227400830 20 20 20 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 -0.0226504660 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.293170 0.000000 2.110981 2.110983 0.000000 3.320329 3.320340 4.184589 0.000000 2.879966 2.879968 3.453485 1.472505 0.000000 1.844874 3.436626 2.992616 2.525424 1.541621 0.000000 3.436620 1.844875 2.992611 2.525437 1.541620 2.552803 0.000000 4.691254 3.758937 5.174433 1.467244 2.425473 3.821364 2.914748 0.000000 3.759038 4.691306 5.174511 1.467244 2.425460 2.914774 3.821359 2.392263 0.000000 3.784375 3.784373 4.374357 2.112285 1.108585 2.100778 2.100773 2.677369 2.677297 0.000000 2.371117 4.458235 3.959649 2.811045 2.188256 1.089559 3.498041 4.146551 2.615244 2.424735 0.000000 2.412561 3.704244 3.021974 3.441767 2.155158 1.091250 2.704715 4.577335 3.900313 2.399510 1.759567 0.000000 3.704224 2.412559 3.021957 3.441774 2.155154 2.704706 1.091250 3.900313 4.577316 2.399508 3.671553 2.399180 0.000000 4.458233 2.371122 3.959646 2.811072 2.188256 3.498040 1.089559 2.615239 4.146527 2.424724 4.328243 3.671556 1.759567 0.000000 4.888954 3.178057 4.926087 2.122251 2.762276 4.206365 2.644729 1.090185 3.348828 3.159926 4.759214 4.851347 3.671578 2.123748 0.000000 5.287228 4.546437 5.939010 2.095224 3.363346 4.610120 3.950478 1.090936 2.545964 3.633555 4.789198 5.473605 4.965204 3.655434 1.756165 0.000000 5.322522 4.419821 5.801633 2.147679 2.669632 4.111584 3.176139 1.103745 2.757965 2.447088 4.343486 4.711912 3.974307 2.703205 1.779255 1.776441 0.000000 4.419986 5.322536 5.801725 2.147676 2.669627 3.176240 4.111540 2.757949 1.103746 2.447006 2.703351 3.974367 4.711866 4.343387 3.789085 3.010396 2.670305 0.000000 4.546490 5.287274 5.939062 2.095227 3.363341 3.950481 4.610128 2.545981 1.090936 3.633516 3.655410 4.965194 5.473601 4.789204 3.514974 2.212061 3.010442 1.776442 0.000000 3.178211 4.889073 4.926226 2.122251 2.762238 2.644711 4.206372 3.348830 1.090184 3.159794 2.123644 3.671525 4.851320 4.759206 4.191075 3.514972 3.789093 1.779253 1.756167 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0617,-1.6466,-.3824;-1.0617,1.6466,-.3823;-2.3546,0,-.1118;1.8216,0,-.3757;.9693,0,.8251;.1198,-1.2764,.9853;.1198,1.2764,.9854;2.67,1.1962,-.4239;2.6701,-1.1961,-.4238;1.6147,0,1.7265;.747,-2.1641,1.0609;-.4553,-1.1996,1.9096;-.4553,1.1995,1.9096;.747,2.1641,1.061;2.0775,2.0955,-.5929;3.3667,1.1061,-1.2585;3.258,1.3352,.4997;3.2582,-1.3351,.4998;3.3668,-1.106,-1.2584;2.0776,-2.0955,-.5928; 1.4933612 0.8451554 0.6257254 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= 288 RedAO= T EigKep= 1.22D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 295 295 295 295 295 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1446.64387634548 -1446.64387635 1 1.443714068257e+03 -4.972933214880e+03 1.308974766125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549564971 LenY= 7549476321 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 6157 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=879209237. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.83D-14 1.59D-09 XBig12= 1.60D+02 4.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.83D-14 1.59D-09 XBig12= 3.97D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 1.83D-14 1.59D-09 XBig12= 7.84D-01 2.02D-01. 60 vectors produced by pass 3 Test12= 1.83D-14 1.59D-09 XBig12= 3.25D-03 1.37D-02. 60 vectors produced by pass 4 Test12= 1.83D-14 1.59D-09 XBig12= 1.01D-05 5.48D-04. 51 vectors produced by pass 5 Test12= 1.83D-14 1.59D-09 XBig12= 1.61D-08 1.50D-05. 16 vectors produced by pass 6 Test12= 1.83D-14 1.59D-09 XBig12= 2.03D-11 7.16D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.59D-09 XBig12= 2.50D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 370 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.681 -0.000 196.287 11.382 0.000 160.462 201.670 -0.000 225.428 12.715 0.001 171.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2157.200S 2024-08-22T11:51:18.000 -88.88769 -88.86936 -88.86936 -14.30965 -10.21362 -10.20235 -10.20234 -10.17849 -10.17849 -7.97104 -7.95403 -7.95402 -5.93560 -5.93216 -5.92347 -5.91866 -5.91866 -5.91426 -5.91426 -5.90718 -5.90718 -0.92671 -0.84102 -0.77638 -0.76846 -0.70019 -0.65884 -0.64009 -0.61174 -0.53802 -0.49048 -0.47910 -0.46145 -0.43445 -0.43278 -0.40932 -0.40345 -0.38482 -0.37488 -0.36809 -0.35500 -0.35233 -0.35094 -0.33025 -0.27912 -0.24289 -0.23755 -0.21922 -0.05907 -0.03978 0.00522 0.01258 0.01682 0.02202 0.02812 0.04154 0.04711 0.04769 0.05159 0.06403 0.06447 0.07311 0.07846 0.07914 0.08538 0.08939 0.09267 0.09560 0.10471 0.11321 0.11643 0.12233 0.12551 0.13336 0.13557 0.14409 0.15120 0.16154 0.16314 0.16868 0.16877 0.18305 0.18910 0.19234 0.19560 0.20033 0.20810 0.21123 0.22859 0.23043 0.23957 0.24862 0.24993 0.25072 0.25599 0.27142 0.28376 0.28724 0.28781 0.28864 0.29822 0.30877 0.31522 0.32336 0.32853 0.33270 0.34210 0.35246 0.35434 0.36676 0.36910 0.37423 0.39418 0.41896 0.43214 0.45127 0.46312 0.48973 0.50034 0.51876 0.53385 0.54859 0.57358 0.57509 0.57943 0.60526 0.61685 0.62725 0.64564 0.65853 0.66575 0.67029 0.68274 0.68927 0.69016 0.70078 0.70636 0.72193 0.72930 0.74038 0.75067 0.75479 0.76732 0.78087 0.78747 0.79451 0.82148 0.83539 0.85112 0.86407 0.86628 0.87235 0.87750 0.91495 0.92337 0.92948 0.95303 0.99462 1.03384 1.07262 1.07883 1.09483 1.11962 1.12533 1.12698 1.15306 1.16252 1.22320 1.24440 1.28559 1.28992 1.37058 1.43364 1.43756 1.45166 1.49363 1.50255 1.53296 1.53568 1.54672 1.55969 1.58768 1.60734 1.61422 1.62619 1.63160 1.63863 1.64706 1.67346 1.68197 1.69363 1.70429 1.71321 1.71409 1.72506 1.73500 1.77313 1.79371 1.79864 1.80019 1.83478 1.85643 1.90236 1.91494 1.93362 1.94367 1.95398 1.96886 2.03061 2.05796 2.06351 2.06506 2.08593 2.11613 2.14011 2.16458 2.18930 2.20916 2.25548 2.27583 2.29564 2.33447 2.41381 2.42949 2.43489 2.46660 2.51131 2.51666 2.52629 2.55749 2.55882 2.57026 2.57857 2.63321 2.64349 2.66483 2.66680 2.71881 2.73449 2.74912 2.77884 2.78091 2.79115 2.86453 2.86646 2.91986 2.98447 3.06180 3.09100 3.12037 3.17621 3.24540 3.30746 3.56173 3.56386 3.72898 3.74221 3.77737 3.78329 3.80811 3.82285 3.83827 3.91536 4.21779 4.30363 4.85744 4.87929 7.81366 7.89439 7.90687 17.28183 17.29919 17.33053 17.37398 17.37476 17.43312 17.45078 17.46870 17.47916 23.78326 23.82566 23.87010 23.93986 23.97293 35.53886 188.99162 189.07575 189.08654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.087726 -0.087715 -0.176108 0.113646 -0.278605 -0.373965 -0.373961 -0.370015 -0.370019 0.184958 0.233055 0.229033 0.229035 0.233058 0.154815 0.153374 0.139477 0.139475 0.153375 0.154813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S S N C C C C C -0.087726 -0.087715 -0.176108 0.113646 -0.093647 0.088123 0.088132 0.077651 0.077644 0.00000 1.81839575e+00 3.63152877e-06 1.57534728e+00 1.88681136e+02 -1.02204846e-04 1.96286930e+02 1.13816811e+01 3.40808897e-04 1.60461571e+02 -27.1955 0.0019 0.0029 0.0032 2.1993 3.3440 42.1662 88.3097 125.5768 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7775 88.2571 125.5076 203.9481 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1.49336 0.84516 0.62573 425667.9 60.11 126.98 180.58 293.44 333.56 345.60 386.50 405.80 530.79 548.28 621.73 659.15 661.55 689.31 727.47 875.08 918.99 985.71 1229.65 1230.25 1258.23 1376.47 1512.15 1513.73 1527.76 1611.42 1685.77 1704.43 1746.90 1780.45 1862.13 1868.60 1898.50 1960.35 1966.60 2072.85 2091.62 2104.35 2128.44 2133.81 2149.56 2151.37 2169.55 4149.38 4221.47 4231.41 4419.48 4426.25 4431.90 4439.85 4481.93 4488.43 4507.43 4509.06 0.162128 0.172568 0.173512 0.125554 -1446.481748 -1446.471309 -1446.470364 -1446.518323 108.288 38.621 100.936 0.000 0.000 0.000 0.889 2.981 41.487 0.889 2.981 30.388 106.510 32.659 29.062 1 0.594 1.980 5.173 2 0.601 1.957 3.698 3 0.610 1.928 3.014 4 0.640 1.834 2.097 5 0.653 1.792 1.865 6 0.657 1.779 1.801 7 0.673 1.731 1.605 8 0.681 1.707 1.521 9 0.741 1.536 1.084 10 0.751 1.511 1.035 11 0.793 1.400 0.852 12 0.816 1.343 0.772 13 0.818 1.339 0.767 14 0.836 1.296 0.713 15 0.861 1.238 0.644 16 0.967 1.014 0.436 0.177540e-57 -57.750705 -132.975912 0.665401e+17 16.823084 38.736582 0.189923e-71 -71.721421 -165.144676 1 0.495180e+01 0.694763 1.599752 2 0.233031e+01 0.367414 0.846003 3 0.162612e+01 0.211154 0.486199 4 0.976187e+00 -0.010467 -0.024101 5 0.848876e+00 -0.071156 -0.163842 6 0.816228e+00 -0.088188 -0.203061 7 0.719932e+00 -0.142708 -0.328598 8 0.680938e+00 -0.166892 -0.384284 9 0.493853e+00 -0.306402 -0.705517 10 0.474104e+00 -0.324126 -0.746329 11 0.402541e+00 -0.395190 -0.909958 12 0.371836e+00 -0.429649 -0.989303 13 0.369979e+00 -0.431823 -0.994308 14 0.349358e+00 -0.456729 -1.051657 15 0.323427e+00 -0.490224 -1.128782 16 0.243429e+00 -0.613628 -1.412930 0.711815e+03 2.852367 6.567818 1 0.547698e+01 0.738541 1.700555 2 0.288335e+01 0.459897 1.058953 3 0.220126e+01 0.342671 0.789029 4 0.159679e+01 0.203247 0.467993 5 0.148519e+01 0.171781 0.395540 6 0.145720e+01 0.163519 0.376516 7 0.137653e+01 0.138785 0.319565 8 0.134479e+01 0.128656 0.296241 9 0.120277e+01 0.080184 0.184630 10 0.118904e+01 0.075196 0.173145 11 0.114190e+01 0.057629 0.132696 12 0.112311e+01 0.050421 0.116099 13 0.112200e+01 0.049993 0.115113 14 0.110996e+01 0.045307 0.104324 15 0.109549e+01 0.039607 0.091199 16 0.105611e+01 0.023709 0.054592 0.100000e+01 0.000000 0.000000 0.957174e+08 7.980991 18.376911 0.976620e+06 5.989725 13.791852 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6219 0.0000 4.0041 6.1151 -78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002 -0.2389 0.5990 -0.3601 -0.0000 -0.1480 -0.0002 27.6620 -0.0005 10.3363 17.0592 -0.0001 -4.3604 3.9757 0.0004 5.0839 0.0000 -1544.9227 -838.9825 -293.1577 -0.0007 -23.6809 -0.0013 -0.0005 -6.0351 -0.0001 -404.9512 -304.3983 -187.4163 -0.0002 1.0679 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1446.6438763 1.622E-9 2.422E-5 0.1621283 0.1725677 -1446.4713086 -1446.4703644 -1446.5183225 -0.1901747,0.4453696,-0.2551949,0.0001507,0.1143862,-0.0002119 C01[X(C5H11N1S3)] 1.9033379 -0.0005009 -1.4715933 -0.1680252 -0.126702 0.0181142 0.1832949 -0.4280606 0.0132728 0.0334684 -0.072729 -0.0686695 -0.168053 0.12661 0.0180912 -0.1833888 -0.428028 -0.0132246 0.0335304 0.0727856 -0.0686812 -0.0559157 0.0001233 0.1569828 0.0001123 0.5456003 -0.0000885 0.0152234 -0.0000649 -0.1871722 -0.9406881 0.000032 0.0295008 0.0000264 -0.8078276 -0.0000127 -0.0501255 0.0000202 -0.8676524 0.5133262 -0.0000632 0.2259869 -0.0000492 0.1672213 -0.0000071 0.4589936 -0.0000493 0.5887449 0.2807815 -0.1295994 -0.2288331 -0.1328849 -0.0624846 0.0593252 -0.3037048 0.0266995 0.1762064 0.2808987 0.1294358 -0.2288807 0.1327121 -0.0625917 -0.0591968 -0.303742 -0.0265448 0.1762205 0.4364517 -0.232534 -0.1926235 -0.2943215 0.4617391 -0.0084193 -0.1829174 -0.0124946 0.4002599 0.4367163 0.2325144 -0.1926829 0.2942974 0.4614976 0.0085016 -0.1829983 0.0125496 0.400256 -0.2131743 0.0000708 0.2623684 0.0000461 0.026209 -0.0000683 -0.0018163 -0.0000181 -0.2017888 -0.0040858 -0.1009875 0.0741601 -0.0369456 0.0047865 -0.0204472 0.0842411 -0.003325 0.1066273 -0.0369765 0.0379751 -0.0386656 0.0685794 0.1271412 -0.0714715 -0.0013854 -0.0082804 -0.0996121 -0.0370174 -0.0379161 -0.0386306 -0.0685155 0.1271937 0.0714513 -0.0013692 0.008248 -0.099616 -0.0040351 0.1009944 0.0741512 0.0369615 0.0047324 0.0204332 0.0842314 0.0033078 0.1066265 -0.0196386 -0.1495954 0.0450685 -0.0802993 -0.1313902 0.0270862 0.0521708 0.0021896 0.1000913 -0.032095 0.0549189 -0.1278566 -0.0078594 0.0756797 -0.0528614 -0.1461071 -0.0100761 -0.0942305 -0.1083709 0.134511 0.113266 0.0470904 -0.0128668 0.0534926 0.2530996 -0.1066002 -0.1867223 -0.1084587 -0.1344374 0.1132771 -0.0469812 -0.0127659 -0.053596 0.2531677 0.1064368 -0.1867337 -0.0321081 -0.054906 -0.1278103 0.0078677 0.0757153 0.0528749 -0.1461065 0.0100965 -0.0942591 -0.0195319 0.1495553 0.045016 0.0802572 -0.1315007 -0.0270445 0.052146 -0.0021513 0.1001047 189.8597784|0.0003641|196.2869295|-9.7412881|-0.0013419|159.2829286 0.000005746 0.000009971 -0.000029248 0.000005819 -0.000009871 -0.000029337 -0.000023278 -0.000000006 0.000018046 0.000026807 0.000000001 0.000056037 0.000008374 0.000000148 -0.000059243 -0.000000615 -0.000037498 0.000081772 -0.000000451 0.000037626 0.000082475 -0.000025662 0.000037018 -0.000008561 -0.000025527 -0.000036827 -0.000007904 -0.000000332 -0.000000122 -0.000016814 0.000012242 0.000010220 -0.000019545 0.000009603 0.000004218 -0.000024159 0.000009704 -0.000004273 -0.000024254 0.000012733 -0.000010418 -0.000019123 -0.000011989 -0.000006731 0.000002216 -0.000003795 0.000006137 0.000013336 0.000007897 -0.000001244 -0.000015850 0.000007929 0.000001326 -0.000015811 -0.000003785 -0.000006192 0.000013295 -0.000011421 0.000006518 0.000002674 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.264,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C5H11NS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.2641,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiocyclam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 297 A 288 A 288 454 297 48 48 773.6227400830 20 20 20 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 -0.0226504660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.293170 0.000000 2.110981 2.110983 0.000000 3.320329 3.320340 4.184589 0.000000 2.879966 2.879968 3.453485 1.472505 0.000000 1.844874 3.436626 2.992616 2.525424 1.541621 0.000000 3.436620 1.844875 2.992611 2.525437 1.541620 2.552803 0.000000 4.691254 3.758937 5.174433 1.467244 2.425473 3.821364 2.914748 0.000000 3.759038 4.691306 5.174511 1.467244 2.425460 2.914774 3.821359 2.392263 0.000000 3.784375 3.784373 4.374357 2.112285 1.108585 2.100778 2.100773 2.677369 2.677297 0.000000 2.371117 4.458235 3.959649 2.811045 2.188256 1.089559 3.498041 4.146551 2.615244 2.424735 0.000000 2.412561 3.704244 3.021974 3.441767 2.155158 1.091250 2.704715 4.577335 3.900313 2.399510 1.759567 0.000000 3.704224 2.412559 3.021957 3.441774 2.155154 2.704706 1.091250 3.900313 4.577316 2.399508 3.671553 2.399180 0.000000 4.458233 2.371122 3.959646 2.811072 2.188256 3.498040 1.089559 2.615239 4.146527 2.424724 4.328243 3.671556 1.759567 0.000000 4.888954 3.178057 4.926087 2.122251 2.762276 4.206365 2.644729 1.090185 3.348828 3.159926 4.759214 4.851347 3.671578 2.123748 0.000000 5.287228 4.546437 5.939010 2.095224 3.363346 4.610120 3.950478 1.090936 2.545964 3.633555 4.789198 5.473605 4.965204 3.655434 1.756165 0.000000 5.322522 4.419821 5.801633 2.147679 2.669632 4.111584 3.176139 1.103745 2.757965 2.447088 4.343486 4.711912 3.974307 2.703205 1.779255 1.776441 0.000000 4.419986 5.322536 5.801725 2.147676 2.669627 3.176240 4.111540 2.757949 1.103746 2.447006 2.703351 3.974367 4.711866 4.343387 3.789085 3.010396 2.670305 0.000000 4.546490 5.287274 5.939062 2.095227 3.363341 3.950481 4.610128 2.545981 1.090936 3.633516 3.655410 4.965194 5.473601 4.789204 3.514974 2.212061 3.010442 1.776442 0.000000 3.178211 4.889073 4.926226 2.122251 2.762238 2.644711 4.206372 3.348830 1.090184 3.159794 2.123644 3.671525 4.851320 4.759206 4.191075 3.514972 3.789093 1.779253 1.756167 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0617,-1.6466,-.3824;-1.0617,1.6466,-.3823;-2.3546,0,-.1118;1.8216,0,-.3757;.9693,0,.8251;.1198,-1.2764,.9853;.1198,1.2764,.9854;2.67,1.1962,-.4239;2.6701,-1.1961,-.4238;1.6147,0,1.7265;.747,-2.1641,1.0609;-.4553,-1.1996,1.9096;-.4553,1.1995,1.9096;.747,2.1641,1.061;2.0775,2.0955,-.5929;3.3667,1.1061,-1.2585;3.258,1.3352,.4997;3.2582,-1.3351,.4998;3.3668,-1.106,-1.2584;2.0776,-2.0955,-.5928; 1.4933612 0.8451554 0.6257254 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= 288 RedAO= T EigKep= 1.22D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 295 295 295 295 295 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1446.64387634548 -1446.64387635 1 1.443714068051e+03 -4.972933215334e+03 1.308974766785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549564971 LenY= 7549476321 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. Fock matrices will be formed incrementally for 20 cycles. PT41.700S 2024-08-22T11:51:23.000 -88.88769 -88.86936 -88.86936 -14.30965 -10.21362 -10.20235 -10.20234 -10.17849 -10.17849 -7.97104 -7.95403 -7.95402 -5.93560 -5.93216 -5.92347 -5.91866 -5.91866 -5.91426 -5.91426 -5.90718 -5.90718 -0.92671 -0.84102 -0.77638 -0.76846 -0.70019 -0.65884 -0.64009 -0.61174 -0.53802 -0.49048 -0.47910 -0.46145 -0.43445 -0.43278 -0.40932 -0.40345 -0.38482 -0.37488 -0.36809 -0.35500 -0.35233 -0.35094 -0.33025 -0.27912 -0.24289 -0.23755 -0.21922 -0.05907 -0.03978 0.00522 0.01258 0.01682 0.02202 0.02812 0.04154 0.04711 0.04769 0.05159 0.06403 0.06447 0.07311 0.07846 0.07914 0.08538 0.08939 0.09267 0.09560 0.10471 0.11321 0.11643 0.12233 0.12551 0.13336 0.13557 0.14409 0.15120 0.16154 0.16314 0.16868 0.16877 0.18305 0.18910 0.19234 0.19560 0.20033 0.20810 0.21123 0.22859 0.23043 0.23957 0.24862 0.24993 0.25072 0.25599 0.27142 0.28376 0.28724 0.28781 0.28864 0.29822 0.30877 0.31522 0.32336 0.32853 0.33270 0.34210 0.35246 0.35434 0.36676 0.36910 0.37423 0.39418 0.41896 0.43214 0.45127 0.46312 0.48973 0.50034 0.51876 0.53385 0.54859 0.57358 0.57509 0.57943 0.60526 0.61685 0.62725 0.64564 0.65853 0.66575 0.67029 0.68274 0.68927 0.69016 0.70078 0.70636 0.72193 0.72930 0.74038 0.75067 0.75479 0.76732 0.78087 0.78747 0.79451 0.82148 0.83539 0.85112 0.86407 0.86628 0.87235 0.87750 0.91495 0.92337 0.92948 0.95303 0.99462 1.03384 1.07262 1.07883 1.09483 1.11962 1.12533 1.12698 1.15306 1.16252 1.22320 1.24440 1.28559 1.28992 1.37058 1.43364 1.43756 1.45166 1.49363 1.50255 1.53296 1.53568 1.54672 1.55969 1.58768 1.60734 1.61422 1.62619 1.63160 1.63863 1.64706 1.67346 1.68197 1.69363 1.70429 1.71321 1.71409 1.72506 1.73500 1.77313 1.79371 1.79864 1.80019 1.83478 1.85643 1.90236 1.91494 1.93362 1.94367 1.95398 1.96886 2.03061 2.05796 2.06351 2.06506 2.08593 2.11613 2.14011 2.16458 2.18930 2.20916 2.25548 2.27583 2.29564 2.33447 2.41381 2.42949 2.43489 2.46660 2.51131 2.51666 2.52629 2.55749 2.55882 2.57026 2.57857 2.63321 2.64349 2.66483 2.66680 2.71881 2.73449 2.74912 2.77884 2.78091 2.79115 2.86453 2.86646 2.91986 2.98447 3.06180 3.09100 3.12037 3.17621 3.24540 3.30746 3.56173 3.56386 3.72898 3.74221 3.77737 3.78329 3.80811 3.82285 3.83827 3.91536 4.21779 4.30363 4.85744 4.87929 7.81366 7.89439 7.90687 17.28183 17.29919 17.33053 17.37398 17.37476 17.43312 17.45078 17.46870 17.47916 23.78326 23.82566 23.87010 23.93986 23.97293 35.53886 188.99162 189.07575 189.08654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.087726 -0.087715 -0.176108 0.113646 -0.278604 -0.373965 -0.373961 -0.370015 -0.370019 0.184958 0.233055 0.229033 0.229035 0.233058 0.154815 0.153374 0.139477 0.139475 0.153375 0.154813 0.00000 4.6219 0.0000 4.0041 6.1151 -78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002 -0.2389 0.5990 -0.3601 -0.0000 -0.1480 -0.0002 27.6620 -0.0005 10.3363 17.0592 -0.0001 -4.3603 3.9757 0.0004 5.0839 0.0000 -1544.9227 -838.9825 -293.1577 -0.0007 -23.6809 -0.0013 -0.0005 -6.0351 -0.0001 -404.9512 -304.3983 -187.4163 -0.0002 1.0679 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Thiocyclam CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1446.6438763 RMSD=1.790e-09 Dipole=1.903338,-0.0005009,-1.4715933 Quadrupole=-0.1901752,0.4453698,-0.2551946,0.0001507,0.1143861,-0.0002119 PG=C01 [X(C5H11N1S3)] 0 -1.0981617386 1.6469485363 0.2478629105 0 -1.0987833674 -1.6462209025 0.2481276972 0 -2.3743634777 0.0005779763 -0.094212239 0 1.7807080472 -0.0001555048 0.4019411989 0 0.9966438524 -0.000118177 -0.844459233 0 0.1575964672 1.2764270609 -1.0518852884 0 0.157110785 -1.2763757452 -1.0516830204 0 2.624812546 -1.1964706263 0.4974525927 0 2.6253686384 1.1957919097 0.4971476646 0 1.6912530368 -0.0003219561 -1.7084491178 0 0.7882020852 2.1640244364 -1.0924587711 0 -0.3651454568 1.1996444031 -2.0067005378 0 -0.3656102589 -1.1995354293 -2.0065050168 0 0.7873783294 -2.1642185574 -1.0921311834 0 2.0236535735 -2.0957179722 0.6333361876 0 3.2739753213 -1.1064007393 1.369586008 0 3.2634097676 -1.3357634925 -0.3919544669 0 3.2640495279 1.3345418246 -0.3922845428 0 3.2744700732 1.1056606673 1.3693204292 0 2.0246257745 2.0953571719 0.6327669422 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C5H11NS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.2641,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiocyclam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 297 A 288 A 288 454 297 48 48 773.6227400830 20 20 20 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 -0.0226504660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.293170 0.000000 2.110981 2.110983 0.000000 3.320329 3.320340 4.184589 0.000000 2.879966 2.879968 3.453485 1.472505 0.000000 1.844874 3.436626 2.992616 2.525424 1.541621 0.000000 3.436620 1.844875 2.992611 2.525437 1.541620 2.552803 0.000000 4.691254 3.758937 5.174433 1.467244 2.425473 3.821364 2.914748 0.000000 3.759038 4.691306 5.174511 1.467244 2.425460 2.914774 3.821359 2.392263 0.000000 3.784375 3.784373 4.374357 2.112285 1.108585 2.100778 2.100773 2.677369 2.677297 0.000000 2.371117 4.458235 3.959649 2.811045 2.188256 1.089559 3.498041 4.146551 2.615244 2.424735 0.000000 2.412561 3.704244 3.021974 3.441767 2.155158 1.091250 2.704715 4.577335 3.900313 2.399510 1.759567 0.000000 3.704224 2.412559 3.021957 3.441774 2.155154 2.704706 1.091250 3.900313 4.577316 2.399508 3.671553 2.399180 0.000000 4.458233 2.371122 3.959646 2.811072 2.188256 3.498040 1.089559 2.615239 4.146527 2.424724 4.328243 3.671556 1.759567 0.000000 4.888954 3.178057 4.926087 2.122251 2.762276 4.206365 2.644729 1.090185 3.348828 3.159926 4.759214 4.851347 3.671578 2.123748 0.000000 5.287228 4.546437 5.939010 2.095224 3.363346 4.610120 3.950478 1.090936 2.545964 3.633555 4.789198 5.473605 4.965204 3.655434 1.756165 0.000000 5.322522 4.419821 5.801633 2.147679 2.669632 4.111584 3.176139 1.103745 2.757965 2.447088 4.343486 4.711912 3.974307 2.703205 1.779255 1.776441 0.000000 4.419986 5.322536 5.801725 2.147676 2.669627 3.176240 4.111540 2.757949 1.103746 2.447006 2.703351 3.974367 4.711866 4.343387 3.789085 3.010396 2.670305 0.000000 4.546490 5.287274 5.939062 2.095227 3.363341 3.950481 4.610128 2.545981 1.090936 3.633516 3.655410 4.965194 5.473601 4.789204 3.514974 2.212061 3.010442 1.776442 0.000000 3.178211 4.889073 4.926226 2.122251 2.762238 2.644711 4.206372 3.348830 1.090184 3.159794 2.123644 3.671525 4.851320 4.759206 4.191075 3.514972 3.789093 1.779253 1.756167 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0617,-1.6466,-.3824;-1.0617,1.6466,-.3823;-2.3546,0,-.1118;1.8216,0,-.3757;.9693,0,.8251;.1198,-1.2764,.9853;.1198,1.2764,.9854;2.67,1.1962,-.4239;2.6701,-1.1961,-.4238;1.6147,0,1.7265;.747,-2.1641,1.0609;-.4553,-1.1996,1.9096;-.4553,1.1995,1.9096;.747,2.1641,1.061;2.0775,2.0955,-.5929;3.3667,1.1061,-1.2585;3.258,1.3352,.4997;3.2582,-1.3351,.4998;3.3668,-1.106,-1.2584;2.0776,-2.0955,-.5928; 1.4933612 0.8451554 0.6257254 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= 288 RedAO= T EigKep= 1.22D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 295 295 295 295 295 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1446.64387634548 -1446.64387635 1 1.443714068051e+03 -4.972933215334e+03 1.308974766785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549564971 LenY= 7549476321 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4454 359.86 0.0028 0.000 47 49 0.23272 48 49 0.66576 -1446.51726153 2 Singlet-A 3.8446 322.49 0.0003 0.000 46 49 0.48020 47 50 -0.25473 48 50 -0.44818 3 Singlet-A 3.9307 315.42 0.0031 0.000 47 49 0.66364 48 49 -0.23589 4 Singlet-A 4.1308 300.15 0.0359 0.000 45 50 -0.11320 46 49 0.48170 48 50 0.49619 5 Singlet-A 4.4603 277.97 0.0033 0.000 46 50 0.69829 6 Singlet-A 4.4730 277.18 0.0105 0.000 45 50 -0.10086 46 49 0.13772 47 50 0.64646 48 50 -0.22026 7 Singlet-A 4.9143 252.29 0.0004 0.000 45 49 0.69840 8 Singlet-A 5.3706 230.86 0.0129 0.000 48 51 0.68774 48 53 0.10490 9 Singlet-A 5.4249 228.55 0.0066 0.000 45 50 0.46004 47 52 0.14462 48 52 0.48775 10 Singlet-A 5.4798 226.26 0.0134 0.000 45 50 -0.47955 48 52 0.49176 PT1192.900S 2024-08-22T11:53:53.000 -88.88769 -88.86936 -88.86936 -14.30965 -10.21362 -10.20235 -10.20234 -10.17849 -10.17849 -7.97104 -7.95403 -7.95402 -5.93560 -5.93216 -5.92347 -5.91866 -5.91866 -5.91426 -5.91426 -5.90718 -5.90718 -0.92671 -0.84102 -0.77638 -0.76846 -0.70019 -0.65884 -0.64009 -0.61174 -0.53802 -0.49048 -0.47910 -0.46145 -0.43445 -0.43278 -0.40932 -0.40345 -0.38482 -0.37488 -0.36809 -0.35500 -0.35233 -0.35094 -0.33025 -0.27912 -0.24289 -0.23755 -0.21922 -0.05907 -0.03978 0.00522 0.01258 0.01682 0.02202 0.02812 0.04154 0.04711 0.04769 0.05159 0.06403 0.06447 0.07311 0.07846 0.07914 0.08538 0.08939 0.09267 0.09560 0.10471 0.11321 0.11643 0.12233 0.12551 0.13336 0.13557 0.14409 0.15120 0.16154 0.16314 0.16868 0.16877 0.18305 0.18910 0.19234 0.19560 0.20033 0.20810 0.21123 0.22859 0.23043 0.23957 0.24862 0.24993 0.25072 0.25599 0.27142 0.28376 0.28724 0.28781 0.28864 0.29822 0.30877 0.31522 0.32336 0.32853 0.33270 0.34210 0.35246 0.35434 0.36676 0.36910 0.37423 0.39418 0.41896 0.43214 0.45127 0.46312 0.48973 0.50034 0.51876 0.53385 0.54859 0.57358 0.57509 0.57943 0.60526 0.61685 0.62725 0.64564 0.65853 0.66575 0.67029 0.68274 0.68927 0.69016 0.70078 0.70636 0.72193 0.72930 0.74038 0.75067 0.75479 0.76732 0.78087 0.78747 0.79451 0.82148 0.83539 0.85112 0.86407 0.86628 0.87235 0.87750 0.91495 0.92337 0.92948 0.95303 0.99462 1.03384 1.07262 1.07883 1.09483 1.11962 1.12533 1.12698 1.15306 1.16252 1.22320 1.24440 1.28559 1.28992 1.37058 1.43364 1.43756 1.45166 1.49363 1.50255 1.53296 1.53568 1.54672 1.55969 1.58768 1.60734 1.61422 1.62619 1.63160 1.63863 1.64706 1.67346 1.68197 1.69363 1.70429 1.71321 1.71409 1.72506 1.73500 1.77313 1.79371 1.79864 1.80019 1.83478 1.85643 1.90236 1.91494 1.93362 1.94367 1.95398 1.96886 2.03061 2.05796 2.06351 2.06506 2.08593 2.11613 2.14011 2.16458 2.18930 2.20916 2.25548 2.27583 2.29564 2.33447 2.41381 2.42949 2.43489 2.46660 2.51131 2.51666 2.52629 2.55749 2.55882 2.57026 2.57857 2.63321 2.64349 2.66483 2.66680 2.71881 2.73449 2.74912 2.77884 2.78091 2.79115 2.86453 2.86646 2.91986 2.98447 3.06180 3.09100 3.12037 3.17621 3.24540 3.30746 3.56173 3.56386 3.72898 3.74221 3.77737 3.78329 3.80811 3.82285 3.83827 3.91536 4.21779 4.30363 4.85744 4.87929 7.81366 7.89439 7.90687 17.28183 17.29919 17.33053 17.37398 17.37476 17.43312 17.45078 17.46870 17.47916 23.78326 23.82566 23.87010 23.93986 23.97293 35.53886 188.99162 189.07575 189.08654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.087726 -0.087715 -0.176108 0.113646 -0.278604 -0.373965 -0.373961 -0.370015 -0.370019 0.184958 0.233055 0.229033 0.229035 0.233058 0.154815 0.153374 0.139477 0.139475 0.153375 0.154813 -0.00000 4.6219 0.0000 4.0041 6.1151 -78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002 -0.2389 0.5990 -0.3601 -0.0000 -0.1480 -0.0002 27.6620 -0.0005 10.3363 17.0592 -0.0001 -4.3603 3.9757 0.0004 5.0839 0.0000 -1544.9227 -838.9825 -293.1577 -0.0007 -23.6809 -0.0013 -0.0005 -6.0351 -0.0001 -404.9512 -304.3983 -187.4163 -0.0002 1.0679 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Electronicspectrum Thiocyclam CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1446.6438763 RMSD=1.726e-09 PG=C01 [X(C5H11N1S3)] 0 -1.0981617386 1.6469485363 0.2478629105 0 -1.0987833674 -1.6462209025 0.2481276972 0 -2.3743634777 0.0005779763 -0.094212239 0 1.7807080472 -0.0001555048 0.4019411989 0 0.9966438524 -0.000118177 -0.844459233 0 0.1575964672 1.2764270609 -1.0518852884 0 0.157110785 -1.2763757452 -1.0516830204 0 2.624812546 -1.1964706263 0.4974525927 0 2.6253686384 1.1957919097 0.4971476646 0 1.6912530368 -0.0003219561 -1.7084491178 0 0.7882020852 2.1640244364 -1.0924587711 0 -0.3651454568 1.1996444031 -2.0067005378 0 -0.3656102589 -1.1995354293 -2.0065050168 0 0.7873783294 -2.1642185574 -1.0921311834 0 2.0236535735 -2.0957179722 0.6333361876 0 3.2739753213 -1.1064007393 1.369586008 0 3.2634097676 -1.3357634925 -0.3919544669 0 3.2640495279 1.3345418246 -0.3922845428 0 3.2744700732 1.1056606673 1.3693204292 0 2.0246257745 2.0953571719 0.6327669422 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C5H11NS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0982,1.6469,.2479;-1.0988,-1.6462,.2481;-2.3744,.0006,-.0942;1.7807,-.0002,.4019;.9966,-.0001,-.8445;.1576,1.2764,-1.0519;.1571,-1.2764,-1.0517;2.6248,-1.1965,.4975;2.6254,1.1958,.4971;1.6913,-.0003,-1.7084;.7882,2.164,-1.0925;-.3651,1.1996,-2.0067;-.3656,-1.1995,-2.0065;.7874,-2.1642,-1.0921;2.0237,-2.0957,.6333;3.274,-1.1064,1.3696;3.2634,-1.3358,-.392;3.2641,1.3345,-.3923;3.2745,1.1057,1.3693;2.0246,2.0954,.6328; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiocyclam CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 528 A 474 A 474 685 528 48 48 773.6227400830 20 20 20 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 -0.0226504660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.293170 0.000000 2.110981 2.110983 0.000000 3.320329 3.320340 4.184589 0.000000 2.879966 2.879968 3.453485 1.472505 0.000000 1.844874 3.436626 2.992616 2.525424 1.541621 0.000000 3.436620 1.844875 2.992611 2.525437 1.541620 2.552803 0.000000 4.691254 3.758937 5.174433 1.467244 2.425473 3.821364 2.914748 0.000000 3.759038 4.691306 5.174511 1.467244 2.425460 2.914774 3.821359 2.392263 0.000000 3.784375 3.784373 4.374357 2.112285 1.108585 2.100778 2.100773 2.677369 2.677297 0.000000 2.371117 4.458235 3.959649 2.811045 2.188256 1.089559 3.498041 4.146551 2.615244 2.424735 0.000000 2.412561 3.704244 3.021974 3.441767 2.155158 1.091250 2.704715 4.577335 3.900313 2.399510 1.759567 0.000000 3.704224 2.412559 3.021957 3.441774 2.155154 2.704706 1.091250 3.900313 4.577316 2.399508 3.671553 2.399180 0.000000 4.458233 2.371122 3.959646 2.811072 2.188256 3.498040 1.089559 2.615239 4.146527 2.424724 4.328243 3.671556 1.759567 0.000000 4.888954 3.178057 4.926087 2.122251 2.762276 4.206365 2.644729 1.090185 3.348828 3.159926 4.759214 4.851347 3.671578 2.123748 0.000000 5.287228 4.546437 5.939010 2.095224 3.363346 4.610120 3.950478 1.090936 2.545964 3.633555 4.789198 5.473605 4.965204 3.655434 1.756165 0.000000 5.322522 4.419821 5.801633 2.147679 2.669632 4.111584 3.176139 1.103745 2.757965 2.447088 4.343486 4.711912 3.974307 2.703205 1.779255 1.776441 0.000000 4.419986 5.322536 5.801725 2.147676 2.669627 3.176240 4.111540 2.757949 1.103746 2.447006 2.703351 3.974367 4.711866 4.343387 3.789085 3.010396 2.670305 0.000000 4.546490 5.287274 5.939062 2.095227 3.363341 3.950481 4.610128 2.545981 1.090936 3.633516 3.655410 4.965194 5.473601 4.789204 3.514974 2.212061 3.010442 1.776442 0.000000 3.178211 4.889073 4.926226 2.122251 2.762238 2.644711 4.206372 3.348830 1.090184 3.159794 2.123644 3.671525 4.851320 4.759206 4.191075 3.514972 3.789093 1.779253 1.756167 0.000000 C5H11NS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.25519999999995 AuxInfo=1/0/N:5;6;7;8;9;4;1;2;3;10;11;12;13;14;15;16;17;18;19;20/rA:20nS0S0S0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.0617,-1.6466,-.3824;-1.0617,1.6466,-.3823;-2.3546,0,-.1118;1.8216,0,-.3757;.9693,0,.8251;.1198,-1.2764,.9853;.1198,1.2764,.9854;2.67,1.1962,-.4239;2.6701,-1.1961,-.4238;1.6147,0,1.7265;.747,-2.1641,1.0609;-.4553,-1.1996,1.9096;-.4553,1.1995,1.9096;.747,2.1641,1.061;2.0775,2.0955,-.5929;3.3667,1.1061,-1.2585;3.258,1.3352,.4997;3.2582,-1.3351,.4998;3.3668,-1.106,-1.2584;2.0776,-2.0955,-.5928; 1.4933612 0.8451554 0.6257254 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= 474 RedAO= T EigKep= 7.16D-06 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 525 523 523 525 525 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1446.64661160408 -1446.68414567737 -0.037534073295 -1446.68366559840 0.000480078969 -1446.68527064850 -0.001605050101 -1446.68528096561 -0.000010317105 -1446.68528480336 -0.000003837745 -1446.68528500533 -0.000000201976 -1446.68528501004 -0.000000004710 -1446.68528501237 -0.000000002333 -1446.68528501255 -0.000000000175 -1446.68528501241 0.000000000136 -1446.68528501 11 1.443528096241e+03 -4.973079998848e+03 1.309266113442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549180363 LenY= 7548901051 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. Fock matrices will be formed incrementally for 20 cycles. PT1008.800S 2024-08-22T11:56:00.000 -88.88513 -88.86737 -88.86737 -14.30955 -10.21172 -10.19949 -10.19947 -10.17696 -10.17696 -7.96671 -7.95071 -7.95070 -5.93078 -5.92779 -5.92037 -5.91474 -5.91474 -5.91104 -5.91104 -5.90490 -5.90490 -0.92478 -0.83437 -0.77176 -0.76372 -0.69883 -0.65623 -0.63635 -0.60949 -0.53658 -0.48855 -0.47781 -0.46008 -0.43321 -0.42861 -0.40804 -0.40142 -0.38332 -0.37368 -0.36615 -0.35302 -0.35100 -0.34841 -0.32821 -0.27745 -0.24131 -0.23683 -0.21913 -0.05714 -0.03882 0.00413 0.00854 0.01432 0.02057 0.02721 0.03871 0.04423 0.04625 0.05040 0.06092 0.06128 0.07067 0.07518 0.07717 0.08164 0.08702 0.09002 0.09249 0.09958 0.11023 0.11286 0.11863 0.12262 0.13060 0.13144 0.13836 0.14760 0.15549 0.15807 0.16447 0.16530 0.16692 0.17429 0.18302 0.18622 0.19132 0.19505 0.20316 0.20639 0.21816 0.22030 0.22243 0.22859 0.23443 0.23881 0.24750 0.25125 0.25726 0.25766 0.26180 0.26652 0.26736 0.27267 0.27725 0.29166 0.29648 0.30597 0.30982 0.31148 0.31793 0.32181 0.32781 0.33590 0.34531 0.36127 0.36509 0.36862 0.37543 0.39685 0.40271 0.40813 0.41472 0.43019 0.43096 0.44020 0.44651 0.45008 0.45773 0.46281 0.47890 0.48270 0.48724 0.49357 0.50704 0.52108 0.52881 0.53177 0.54060 0.54348 0.54887 0.55771 0.55923 0.57663 0.58388 0.60400 0.60497 0.61086 0.61461 0.62916 0.64350 0.65636 0.65907 0.66106 0.67602 0.67869 0.68842 0.69337 0.70063 0.71735 0.73488 0.73943 0.74835 0.76591 0.77725 0.79450 0.80490 0.82073 0.83210 0.83508 0.83778 0.85217 0.86027 0.87756 0.90883 0.91090 0.91953 0.92322 0.92860 0.94874 0.96170 0.96934 0.98928 0.99729 0.99821 1.02525 1.03672 1.03793 1.05891 1.05927 1.08014 1.08069 1.08582 1.08917 1.09171 1.10221 1.10482 1.11317 1.11511 1.12209 1.13582 1.14772 1.15477 1.16625 1.17458 1.18501 1.19110 1.20717 1.22292 1.22473 1.24075 1.24464 1.24802 1.25608 1.26829 1.27904 1.29416 1.29618 1.32526 1.32951 1.34802 1.35672 1.36214 1.36545 1.38634 1.40974 1.41688 1.42743 1.44028 1.44976 1.47561 1.47598 1.47971 1.49931 1.49975 1.50680 1.52171 1.52820 1.54634 1.55541 1.59271 1.59295 1.60570 1.60845 1.62934 1.63309 1.65027 1.65139 1.66773 1.68310 1.68866 1.71294 1.71538 1.75190 1.75385 1.75633 1.75896 1.81689 1.82739 1.84474 1.85190 1.86658 1.88718 1.92498 1.93836 1.94083 1.94308 1.96249 1.97642 1.97671 2.01220 2.01719 2.03624 2.03799 2.05814 2.07058 2.09393 2.12431 2.14224 2.14359 2.16028 2.18069 2.19458 2.22495 2.22537 2.24221 2.25249 2.25520 2.27480 2.31562 2.32669 2.37954 2.40023 2.40951 2.43595 2.46016 2.50348 2.50423 2.56152 2.56705 2.61100 2.62732 2.66110 2.70004 2.72956 2.78191 2.81743 2.82005 2.83343 2.84491 2.86245 2.89401 2.91227 2.94075 2.95785 2.98522 3.01188 3.03938 3.05266 3.08349 3.09274 3.10280 3.11177 3.15188 3.15814 3.20838 3.21660 3.25226 3.26793 3.28004 3.28264 3.32464 3.32501 3.33989 3.34359 3.36975 3.37818 3.41934 3.43767 3.44920 3.46949 3.50829 3.50890 3.52172 3.56402 3.63663 3.66251 3.67815 3.69359 3.73032 3.77138 3.80521 3.82447 3.86444 3.86475 3.90245 3.92468 3.97317 4.03928 4.05074 4.07016 4.10341 4.12862 4.21536 4.23808 4.28508 4.29889 4.32775 4.33345 4.35999 4.39978 4.40296 4.43663 4.45093 4.45835 4.47633 4.48270 4.50384 4.54642 4.56853 4.57157 4.57565 4.60040 4.61089 4.61622 4.62595 4.63728 4.64390 4.65498 4.67202 4.67829 4.72577 4.73376 4.74413 4.75443 4.77691 4.78752 4.82512 4.82984 4.85753 4.88100 4.90027 4.95850 4.97017 5.01971 5.03864 5.04371 5.11414 5.14963 5.17999 5.30310 5.39328 5.44705 5.55645 5.62065 5.77017 5.79801 5.79848 5.81215 5.81768 5.82857 5.87545 5.93733 5.94000 7.14780 7.20621 7.26311 7.27822 7.31203 7.32459 7.33007 7.41200 7.41404 7.46383 7.60021 7.68795 7.69873 7.78542 7.82357 7.95856 7.97184 7.97831 7.99557 8.01804 8.04867 8.10015 8.13146 8.16935 8.30950 8.33543 8.44441 8.53020 10.63625 10.64764 10.72918 11.32108 11.32659 17.35439 17.44134 17.47158 17.53856 17.56799 17.76272 17.80225 17.88752 17.92787 24.17945 24.30788 24.36721 24.37721 24.45567 36.00737 189.18102 189.30436 189.32701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S N C C C C C H H H H H H H H H H H -0.262578 -0.262570 -0.294643 -0.745137 1.166726 -0.449702 -0.449704 -0.252254 -0.252262 0.137073 0.187555 0.183932 0.183933 0.187564 0.163850 0.153826 0.143361 0.143359 0.153825 0.163847 -0.00000 4.5702 0.0000 3.8837 5.9975 -78.2670 -77.0129 -78.0713 -0.0000 -0.2229 -0.0002 -0.4833 0.7708 -0.2875 -0.0000 -0.2229 -0.0002 25.2737 -0.0005 9.9047 16.0505 -0.0001 -3.8899 3.5373 0.0003 4.7809 0.0000 -1540.2532 -833.2685 -291.9683 -0.0007 -22.9150 -0.0013 -0.0004 -5.9340 -0.0001 -404.5696 -303.6338 -186.3440 -0.0002 1.4166 0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Thiocyclam CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1446.685285 RMSD=4.194e-09 Dipole=1.8803807,-0.0004914,-1.4254298 Quadrupole=-0.3773068,0.5731029,-0.1957961,0.0002154,0.156591,-0.0002173 PG=C01 [X(C5H11N1S3)] 0 -1.0981617386 1.6469485363 0.2478629105 0 -1.0987833674 -1.6462209025 0.2481276972 0 -2.3743634777 0.0005779763 -0.094212239 0 1.7807080472 -0.0001555048 0.4019411989 0 0.9966438524 -0.000118177 -0.844459233 0 0.1575964672 1.2764270609 -1.0518852884 0 0.157110785 -1.2763757452 -1.0516830204 0 2.624812546 -1.1964706263 0.4974525927 0 2.6253686384 1.1957919097 0.4971476646 0 1.6912530368 -0.0003219561 -1.7084491178 0 0.7882020852 2.1640244364 -1.0924587711 0 -0.3651454568 1.1996444031 -2.0067005378 0 -0.3656102589 -1.1995354293 -2.0065050168 0 0.7873783294 -2.1642185574 -1.0921311834 0 2.0236535735 -2.0957179722 0.6333361876 0 3.2739753213 -1.1064007393 1.369586008 0 3.2634097676 -1.3357634925 -0.3919544669 0 3.2640495279 1.3345418246 -0.3922845428 0 3.2744700732 1.1056606673 1.3693204292 0 2.0246257745 2.0953571719 0.6327669422