Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization thiobencarb CONF4 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 68 68 464 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C12H16ClNOS)] C1[X(C12H16ClNOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 241.65249999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9802,-1.2281,-.9509;-1.1945,.8672,1.3481;-1.863,.9545,-1.2113;-3.1639,-.3745,.0744;-3.9886,-.7517,-1.0644;-3.4928,-.9577,1.3624;-2.137,.4755,-.1337;-5.1471,.2067,-1.2922;-2.774,-2.2725,1.6218;.1071,1.9137,.6253;1.3226,1.137,.222;1.4388,.5967,-1.0553;2.3586,.9315,1.1263;2.5598,-.1308,-1.4202;3.4858,.206,.7765;3.578,-.3229,-.5002;-3.3644,-.8083,-1.9549;-4.3616,-1.7614,-.8784;-3.2848,-.2432,2.1609;-4.5745,-1.1065,1.3861;-4.781,1.2067,-1.5205;-5.7592,-.1267,-2.1307;-5.7931,.2711,-.4154;-1.6941,-2.1306,1.6316;-3.0699,-2.6852,2.5865;-3.0124,-3.0121,.8567;.348,2.6392,1.4028;-.3273,2.456,-.213;.6412,.7417,-1.7715;2.2902,1.3443,2.1258;2.6417,-.5442,-2.416;4.2854,.056,1.4885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485832/Gau-2218844.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485832/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiobencarb CONF4 gas 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 -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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 1.7288 1.7993 1.8197 1.2107 1.4558 1.4516 1.3493 1.5206 1.0889 1.0923 1.5207 1.0915 1.0922 1.0891 1.0904 1.091 1.0893 1.0902 1.0905 1.4978 1.0904 1.0888 1.3917 1.3905 1.3854 1.0817 1.3853 1.0835 1.3856 1.0813 1.3851 1.0811 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 99.9468 117.4957 118.276 124.222 112.6717 109.1728 107.4376 110.3044 110.3604 106.6768 113.0562 110.055 107.3555 110.5616 110.2842 105.1863 121.8954 114.1292 123.9721 110.7372 110.4976 111.5861 107.9539 108.2555 107.6757 110.948 110.4863 111.3114 108.0825 108.1426 107.741 112.9057 104.9233 107.8763 110.9577 112.0047 107.7968 121.0758 120.4109 118.5112 120.8749 119.6142 119.5101 121.2944 119.7692 118.9364 119.5068 120.3057 120.1874 119.1369 120.5458 120.3171 119.7024 119.6218 120.6756 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|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 14 -4.0506 176.5914 -91.4668 147.5717 32.8434 92.4919 -144.5929 -29.2728 -88.3838 34.5314 149.8515 89.7436 -146.0812 -32.1111 -89.3237 34.8514 148.8216 179.9236 0.5808 -1.0158 179.6414 62.3259 -178.1082 -58.339 -59.9543 59.6115 179.3808 -177.5797 -58.0138 61.7555 61.5832 -178.561 -58.8969 -62.3144 57.5414 177.2055 -178.2219 -58.3661 61.298 90.0061 -89.4646 -152.5285 28.0008 -32.0114 148.5179 -179.4366 0.2272 0.0439 179.7077 179.4226 -0.6106 -0.0614 179.9053 0.0301 -179.8329 -179.6341 0.5029 0.0045 179.8241 -179.9625 -0.1429 -179.9173 -0.0889 -0.0541 179.7743 179.9002 0.0716 0.0801 -179.7484 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|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 480 A 464 A 735 480 1298.2419425503 32 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= 464 RedAO= T EigKep= 1.34D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00472 0.00493 0.00744 0.00811 0.00951 0.01265 0.01613 0.01891 0.02172 0.02249 0.02255 0.02269 0.02279 0.02284 0.02287 0.02291 0.02395 0.04317 0.04480 0.04998 0.05464 0.05635 0.05653 0.05711 0.05742 0.06350 0.06625 0.07848 0.09524 0.09679 0.11721 0.12894 0.12972 0.14233 0.15277 0.15834 0.15976 0.15996 0.16000 0.16001 0.16006 0.16018 0.16043 0.16221 0.18908 0.21608 0.22035 0.22072 0.22131 0.22992 0.23963 0.24664 0.24941 0.25044 0.25445 0.25747 0.27060 0.30371 0.30425 0.31051 0.33460 0.34495 0.34544 0.34607 0.34701 0.34741 0.34761 0.34778 0.34845 0.34914 0.34924 0.34943 0.35015 0.35574 0.35689 0.35829 0.35859 0.36581 0.37717 0.40521 0.43201 0.43496 0.45199 0.47693 0.47955 0.50666 0.52206 0.59566 0.99914 -2.87881794e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32893 3.46185 3.49157 2.30434 2.77942 2.76994 2.56631 2.88919 2.05978 2.06584 2.89078 2.06282 2.06695 2.06284 2.06668 2.06678 2.06293 2.06653 2.06577 2.84199 2.06170 2.05786 2.64408 2.64233 2.63131 2.04637 2.63080 2.05071 2.62920 2.04580 2.62906 2.04559 1.72095 2.05310 2.05640 2.17369 1.96132 1.88716 1.87242 1.92520 1.93513 1.87968 1.97164 1.90816 1.86905 1.93071 1.93035 1.84893 2.11444 2.00651 2.16224 1.92094 1.92691 1.94110 1.89247 1.89462 1.88662 1.92716 1.92624 1.93759 1.89323 1.89172 1.88666 1.97974 1.81839 1.85933 1.94399 1.95314 1.90207 2.10704 2.10484 2.07125 2.10883 2.08087 2.09337 2.11518 2.08979 2.07822 2.08151 2.10673 2.09495 2.07584 2.11038 2.09695 2.08561 2.08381 2.11376 -0.10720 3.03549 -1.50943 2.65680 0.64708 1.60494 -2.54927 -0.52638 -1.53816 0.59082 2.61371 1.52791 -2.59730 -0.60159 -1.61207 0.54591 2.54161 -3.13703 0.00570 0.00294 -3.13751 1.07745 -3.11717 -1.02290 -1.02977 1.05879 -3.13012 -3.11039 -1.02183 1.07245 1.08200 -3.10813 -1.01654 -1.06350 1.02956 3.12115 -3.10650 -1.01344 1.07814 1.59058 -1.54013 -2.64772 0.50475 -0.51368 2.63878 -3.12951 -0.00483 0.00142 3.12610 3.12985 -0.01052 -0.00109 -3.14145 -0.00004 -3.13997 -3.12460 0.01865 -0.00062 3.13849 3.13976 -0.00432 -3.14066 -0.00172 -0.00071 3.13822 3.14098 0.00204 0.00186 -3.13708 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00025 0.00025 0.00031 0.00030 0.00028 0.00028 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 3.32896 3.46185 3.49156 2.30433 2.77943 2.76995 2.56630 2.88919 2.05977 2.06584 2.89078 2.06282 2.06695 2.06284 2.06668 2.06677 2.06293 2.06653 2.06577 2.84199 2.06170 2.05786 2.64406 2.64234 2.63133 2.04637 2.63078 2.05071 2.62917 2.04580 2.62907 2.04558 1.72097 2.05311 2.05640 2.17368 1.96130 1.88718 1.87240 1.92521 1.93512 1.87969 1.97162 1.90818 1.86903 1.93074 1.93034 1.84894 2.11445 2.00649 2.16225 1.92092 1.92692 1.94109 1.89247 1.89462 1.88663 1.92715 1.92625 1.93756 1.89323 1.89173 1.88667 1.97973 1.81843 1.85932 1.94400 1.95313 1.90205 2.10702 2.10485 2.07126 2.10883 2.08087 2.09336 2.11517 2.08977 2.07825 2.08149 2.10674 2.09496 2.07584 2.11040 2.09694 2.08561 2.08378 2.11378 -0.10726 3.03542 -1.50932 2.65688 0.64716 1.60507 -2.54912 -0.52622 -1.53802 0.59098 2.61387 1.52805 -2.59712 -0.60140 -1.61194 0.54608 2.54180 -3.13716 0.00555 0.00282 -3.13765 1.07743 -3.11720 -1.02291 -1.02981 1.05875 -3.13015 -3.11045 -1.02189 1.07239 1.08196 -3.10817 -1.01658 -1.06358 1.02949 3.12108 -3.10660 -1.01354 1.07805 1.59084 -1.53988 -2.64741 0.50505 -0.51340 2.63906 -3.12952 -0.00484 0.00141 3.12608 3.12986 -0.01050 -0.00108 -3.14144 -0.00004 -3.13998 -3.12460 0.01865 -0.00062 3.13849 3.13975 -0.00433 -3.14065 -0.00171 -0.00070 3.13824 3.14097 0.00203 0.00185 -3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001066 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.946104e-09 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 1.7616 1.8319 1.8477 1.2194 1.4708 1.4658 1.358 1.5289 1.09 1.0932 1.5297 1.0916 1.0938 1.0916 1.0936 1.0937 1.0917 1.0936 1.0932 1.5039 1.091 1.089 1.3992 1.3983 1.3924 1.0829 1.3922 1.0852 1.3913 1.0826 1.3912 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 98.6035 117.6338 117.8229 124.5432 112.3755 108.1264 107.2818 110.3057 110.8746 107.6979 112.9665 109.3296 107.0887 110.6217 110.6011 105.9359 121.1484 114.9643 123.8872 110.0615 110.4039 111.2171 108.4303 108.5535 108.0954 110.4179 110.3652 111.0156 108.474 108.3876 108.0974 113.4307 104.1861 106.5316 111.3825 111.9067 108.9806 120.7247 120.5985 118.674 120.8269 119.2248 119.9412 121.1907 119.7359 119.0734 119.2616 120.7068 120.0315 118.9372 120.916 120.1467 119.4969 119.3934 121.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 -6.1421 173.921 -86.484 152.2237 37.0747 91.9562 -146.0623 -30.1596 -88.1299 33.8516 149.7543 87.5425 -148.8142 -34.4686 -92.365 31.2783 145.6238 -179.7387 0.3263 0.1687 -179.7663 61.7334 -178.6006 -58.6076 -59.0016 60.6644 -179.3425 -178.2124 -58.5464 61.4467 61.9939 -178.0826 -58.2437 -60.934 58.9896 178.8285 -177.9894 -58.0659 61.7731 91.1337 -88.2431 -151.7031 28.92 -29.432 151.1912 -179.3075 -0.2766 0.0812 179.1121 179.3272 -0.6026 -0.0622 -179.9921 -0.0023 -179.9073 -179.0263 1.0688 -0.0353 179.822 179.895 -0.2477 -179.9466 -0.0988 -0.041 179.8069 179.9651 0.1171 0.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317895725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9802,-1.2281,-.9509;-1.1945,.8672,1.3481;-1.863,.9545,-1.2114;-3.1639,-.3745,.0744;-3.9886,-.7517,-1.0644;-3.4928,-.9577,1.3624;-2.137,.4755,-.1337;-5.1471,.2067,-1.2922;-2.774,-2.2725,1.6218;.107,1.9137,.6253;1.3226,1.137,.222;1.4388,.5967,-1.0553;2.3586,.9315,1.1263;2.5598,-.1308,-1.4202;3.4858,.206,.7765;3.578,-.3229,-.5002;-3.3644,-.8083,-1.9549;-4.3616,-1.7614,-.8784;-3.2848,-.2432,2.1609;-4.5745,-1.1065,1.3861;-4.781,1.2067,-1.5205;-5.7592,-.1267,-2.1307;-5.793,.2711,-.4154;-1.6941,-2.1306,1.6316;-3.0699,-2.6852,2.5865;-3.0124,-3.0121,.8567;.348,2.6392,1.4028;-.3273,2.456,-.213;.6412,.7417,-1.7715;2.2902,1.3443,2.1258;2.6417,-.5442,-2.416;4.2855,.056,1.4885; 0.000000 6.913906 0.000000 7.187514 2.646742 0.000000 8.252651 2.653847 2.260943 0.000000 8.982170 4.030950 2.729654 1.455819 0.000000 8.787223 2.934765 3.596819 1.451644 2.485569 0.000000 7.363687 1.799305 1.210683 1.349264 2.408518 2.476061 0.000000 10.234070 4.799018 3.369124 2.477565 1.520632 3.337623 3.236526 0.000000 8.236350 3.525323 4.389779 2.479666 3.317216 1.520669 3.322549 4.502108 0.000000 6.008546 1.819705 2.859086 4.029691 5.170487 4.663346 2.771273 5.847772 5.178565 0.000000 4.510793 2.770647 3.497959 4.736588 5.781972 5.373651 3.540151 6.709317 5.510582 1.497820 0.000000 3.985292 3.575354 3.324728 4.837777 5.592388 5.708013 3.694552 6.601617 5.757318 2.516379 1.391684 0.000000 3.981348 3.560590 4.825680 5.771532 6.922435 6.153335 4.691049 7.918969 6.070846 2.507057 1.390463 2.391134 0.000000 2.698595 4.770138 4.558805 5.920690 6.587442 6.712724 4.907395 7.715344 6.503136 3.792110 2.415535 1.385373 2.766515 0.000000 2.697067 4.761125 5.755075 6.711793 7.757118 7.099099 5.702296 8.877239 6.785468 3.788738 2.419388 2.774597 1.385279 2.407590 0.000000 1.728789 5.254411 5.633949 6.766534 7.599717 7.339464 5.782069 8.776904 6.975098 4.279761 2.782005 2.393745 2.388687 1.385597 1.385065 0.000000 8.415245 4.292504 2.431995 2.084787 1.088893 3.323129 2.543899 2.155729 3.909571 5.110531 5.521869 5.084668 6.728573 5.986783 7.444077 7.109737 0.000000 9.357302 4.679488 3.705404 2.065357 1.092339 2.534160 3.241504 2.159019 3.005412 5.977960 6.474706 6.263897 7.512126 7.131551 8.257779 8.077722 1.749734 0.000000 8.886192 2.502681 3.850767 2.094145 3.340205 1.091532 2.664510 3.948981 2.160975 4.302900 5.185839 5.775970 5.856539 6.855468 6.925271 7.361146 4.155175 3.563956 0.000000 9.837119 3.914310 4.283316 2.060608 2.544458 1.092211 3.279375 3.037347 2.157995 5.622914 6.415953 6.709751 7.231143 7.728284 8.189166 8.404496 3.565840 2.366853 1.734640 0.000000 10.076436 4.605174 2.945227 2.767525 2.161330 3.828300 3.073925 1.089126 5.099717 5.384960 6.347894 6.266945 7.619479 7.462415 8.638168 8.558860 2.501198 3.065593 4.230102 3.720460 0.000000 10.860008 5.824684 4.146682 3.414608 2.159281 4.246105 4.179881 1.090391 5.253268 6.794996 7.568649 7.313747 8.810647 8.349344 9.697035 9.480520 2.496121 2.488701 4.955222 3.838125 1.762752 0.000000 10.890216 4.961091 4.067686 2.751192 2.173289 3.156274 3.672624 1.090965 4.442338 6.212285 7.196438 7.267362 8.322443 8.422693 9.355284 9.390216 3.071352 2.528641 3.632238 2.574460 1.766583 1.761118 0.000000 7.213189 3.052420 4.198686 2.769333 3.799348 2.164095 3.178777 5.092616 1.089256 4.540166 4.665291 4.946984 5.104553 5.604367 5.746487 5.967203 4.171477 3.681316 2.524519 3.066928 5.532005 5.890318 5.172995 0.000000 8.912942 4.203700 5.397044 3.414523 4.232272 2.159044 4.273234 5.265196 1.090222 5.923616 6.284470 6.660474 6.684444 7.367016 7.390004 7.700843 4.922762 3.811495 2.488187 2.489461 5.911261 6.002540 5.016657 1.764156 0.000000 8.386405 4.312276 4.618669 2.755349 3.123048 2.169552 3.729753 4.419879 1.090489 5.835052 6.034096 6.040889 6.668777 6.673554 7.251832 7.246133 3.589657 2.528902 3.072828 2.520300 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4.956299 4.443207 1.771889 1.770187 0.000000 6.534074 2.364780 3.834404 4.875589 6.093034 5.351294 3.673917 6.674306 5.930411 1.091005 2.156037 3.387763 2.677721 4.552653 4.050553 4.801468 6.081286 6.892939 4.779735 6.268144 6.147039 7.656103 6.942976 5.294095 6.560060 6.688608 0.000000 6.544778 2.396821 2.367691 4.040840 4.960923 4.958970 2.695530 5.447398 5.714673 1.088972 2.160946 2.691045 3.387474 4.062833 4.559230 4.811365 4.767465 5.892945 4.677699 5.792289 4.807602 6.324988 5.921544 5.226536 6.554086 6.258102 1.774539 0.000000 4.878465 3.660094 2.441386 4.307400 4.794078 5.454802 3.173934 5.684513 5.752508 2.718609 2.147068 1.082890 3.386803 2.148644 3.873660 3.385125 4.130226 5.557621 5.626014 6.337008 5.272532 6.297201 6.466948 5.143845 6.762189 5.917161 3.707826 2.485391 0.000000 4.869433 3.621613 5.292083 6.057571 7.306979 6.303122 5.023357 8.267458 6.281300 2.724925 2.153607 3.392564 1.085190 3.868997 2.141026 3.378360 7.188092 7.875139 5.843296 7.363974 7.955525 9.205338 8.583302 5.335399 6.800071 6.986734 2.474626 3.710252 4.286593 0.000000 2.863213 5.614420 4.753349 6.209840 6.565431 7.186179 5.314101 7.688364 7.008069 4.678905 3.410920 2.156476 3.866387 1.082592 3.400430 2.148353 5.760710 7.063122 7.474204 8.118842 7.454955 8.148710 8.525905 6.221285 7.963244 6.981758 5.498135 4.765711 2.485803 4.951536 0.000000 2.862792 5.580981 6.676769 7.521417 8.566287 7.838718 6.580779 9.746813 7.436773 4.678716 3.414220 3.873298 2.158330 3.401120 1.082478 2.149411 8.227764 8.992439 7.627789 8.932378 9.536364 10.551575 10.215784 6.369361 7.982849 7.897947 4.750638 5.502142 4.956115 2.475725 4.289259 0.000000 C12H16ClNOS 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1052,-1.3133,.6021;-1.1943,1.6612,.0672;-1.5735,-.4422,-1.5408;-2.9819,-.3571,.2444;-3.6422,-1.6039,-.1709;-3.4671,.2957,1.4639;-1.965,.1087,-.5258;-4.7984,-1.3554,-1.1399;-2.7853,-.224,2.7308;.1929,1.7633,-1.149;1.4174,1.0003,-.7249;1.5933,-.3358,-1.1015;2.3973,1.6091,.0653;2.7193,-1.0486,-.698;3.5289,.9102,.4764;3.6775,-.4178,.0893;-2.893,-2.2468,-.6329;-3.9943,-2.1026,.7359;-3.3363,1.3755,1.3722;-4.5468,.1268,1.5109;-4.4273,-.8862,-2.0531;-5.281,-2.2995,-1.4078;-5.5541,-.7018,-.6951;-1.713,-.0221,2.6964;-3.2019,.2658,3.6154;-2.9299,-1.302,2.8398;.3984,2.8316,-1.2311;-.2008,1.4044,-2.0989;.833,-.8205,-1.7012;2.2783,2.6446,.3674;2.8542,-2.0818,-.9918;4.2861,1.3868,1.0857; 0.7881569 0.1782740 0.1736389 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= 477 477 477 477 477 MxSgAt= 32 MxSgA2= 32. 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= 464 RedAO= T EigKep= 1.44D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 -1.31008187e+00 3.29144428e-01 5.77325222e-01 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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012035104 -0.007783727 -0.003888322 0.000524409 0.000334491 0.012874562 0.004900243 0.006176043 -0.014495167 -0.002193230 -0.001847369 -0.000053193 -0.002937010 -0.005145113 -0.005666750 -0.004122251 -0.000840045 0.006866282 -0.001579780 -0.001043934 0.003955401 -0.003099949 0.002625763 -0.001174952 0.001784148 -0.004133941 0.001282802 0.003187623 0.006531485 -0.001953579 -0.001314545 0.002388624 -0.000013900 -0.003803496 0.000692775 -0.004199693 0.000390495 0.001733692 0.005140950 -0.000846494 -0.001660346 -0.005201979 0.003231028 -0.000115769 0.004417195 -0.005161078 0.003172295 0.001622641 0.001700463 0.001333680 -0.000283332 -0.000292739 -0.001003561 0.000606315 0.000742915 0.000737255 -0.000226728 -0.001249472 -0.000117236 -0.000436105 0.001521136 0.001428086 -0.000081768 -0.001131713 -0.001015694 -0.001868038 -0.000663265 -0.000214611 0.002035024 0.001477285 0.000701140 -0.000143029 -0.000777224 -0.000760193 0.002184225 -0.000684468 -0.000897506 -0.001805798 0.000093054 -0.000019518 0.001156365 -0.001367043 -0.001167921 -0.001027104 -0.001856163 0.000406443 -0.000223499 -0.000237742 0.000545324 0.001138936 0.000611574 -0.000611200 -0.000912895 0.001118186 -0.000429411 0.000375132 0.014495167 0.003439267 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.55243886153 -1455.55244396153 -0.000005100000 -1455.55244392100 0.000000040527 -1455.55244404055 -0.000000119547 -1455.55244404415 -0.000000003603 -1455.55244404475 -0.000000000600 -1455.55244404485 -0.000000000101 -1455.55244404488 -0.000000000024 -1455.55244404474 0.000000000140 -1455.55244404484 -0.000000000105 -1455.55244404 10 1.451233745769e+03 -6.014076294105e+03 1.814957302325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324150748 LenY= 11323919868 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) PT20035.200S 2024-09-17T23:20:35.000 Mulliken charges: 1 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.344012 0.109969 -0.273441 0.205591 -0.237510 -0.261419 -0.456224 -0.348311 -0.413983 -0.753891 0.949788 -0.421632 -0.256085 -0.819267 -0.806401 0.983652 0.180220 0.140870 0.168979 0.152162 0.158801 0.140792 0.126962 0.159165 0.141645 0.135380 0.189385 0.195824 0.159879 0.113501 0.146197 0.145390 -0.00000 -101.55158 -88.85722 -19.10519 -14.35641 -10.30055 -10.23866 -10.22464 -10.21624 -10.21162 -10.19367 -10.18927 -10.18755 -10.18742 -10.18171 -10.17500 -10.17097 -9.46614 -7.94377 -7.23067 -7.22101 -7.22069 -5.90745 -5.90366 -5.89795 -1.06011 -0.95484 -0.89513 -0.84944 -0.80333 -0.78527 -0.76306 -0.76265 -0.73436 -0.67612 -0.65803 -0.63807 -0.62738 -0.59094 -0.54659 -0.52056 -0.50841 -0.49821 -0.48686 -0.47020 -0.46694 -0.45031 -0.44622 -0.44047 -0.43363 -0.42631 -0.41337 -0.40786 -0.40053 -0.39467 -0.39165 -0.38169 -0.37420 -0.36937 -0.36464 -0.36097 -0.35179 -0.32693 -0.31500 -0.27326 -0.26896 -0.26457 -0.25353 -0.24090 -0.03265 -0.02647 -0.00685 -0.00313 0.00193 0.01249 0.01357 0.01825 0.02160 0.02535 0.02878 0.03662 0.03815 0.04556 0.04916 0.05394 0.05419 0.05962 0.06543 0.06789 0.07294 0.07550 0.07743 0.08153 0.08682 0.08969 0.09170 0.09351 0.10047 0.10567 0.10842 0.11470 0.11624 0.12168 0.12478 0.12754 0.13120 0.13593 0.13768 0.14664 0.14958 0.15498 0.15751 0.15904 0.16452 0.16739 0.16814 0.17101 0.17321 0.17852 0.18118 0.18666 0.19116 0.19436 0.19664 0.19944 0.19976 0.20771 0.21245 0.21513 0.21735 0.21893 0.22209 0.22348 0.22749 0.23174 0.23470 0.23651 0.23976 0.24857 0.25150 0.25285 0.26001 0.26277 0.26748 0.27106 0.27601 0.27941 0.28549 0.28903 0.29115 0.29843 0.30235 0.30861 0.31325 0.31828 0.32524 0.33113 0.33850 0.34867 0.35054 0.35739 0.36589 0.36964 0.37751 0.38169 0.38429 0.40263 0.40813 0.42433 0.43019 0.44137 0.44574 0.45612 0.46748 0.46897 0.47036 0.47902 0.49469 0.50714 0.51146 0.52475 0.53578 0.53759 0.54114 0.55040 0.55944 0.56252 0.56767 0.57006 0.58031 0.58936 0.59308 0.60224 0.61335 0.61851 0.62673 0.63100 0.63294 0.63852 0.65442 0.65660 0.66209 0.66668 0.67256 0.67539 0.68522 0.69214 0.69662 0.70380 0.71160 0.71291 0.72598 0.72802 0.73061 0.74183 0.74494 0.74694 0.75192 0.76020 0.78354 0.78845 0.80094 0.80899 0.83381 0.83888 0.84559 0.84890 0.85649 0.85885 0.85918 0.87215 0.87798 0.88317 0.89156 0.89818 0.90221 0.91190 0.91994 0.93890 0.95152 0.95515 0.97105 0.98588 0.98862 1.00660 1.01027 1.02496 1.02780 1.03804 1.05138 1.08471 1.08827 1.09210 1.11279 1.13281 1.13638 1.14741 1.16007 1.19308 1.19497 1.21485 1.23061 1.27235 1.28569 1.29710 1.30053 1.31449 1.32614 1.34078 1.36605 1.39865 1.42000 1.42532 1.44782 1.44969 1.45819 1.48556 1.49185 1.49385 1.50018 1.51127 1.52676 1.53723 1.54016 1.55197 1.56006 1.56465 1.56715 1.57652 1.58954 1.60079 1.60520 1.61754 1.62492 1.63826 1.65121 1.66860 1.67754 1.68402 1.68765 1.69155 1.70853 1.71644 1.73504 1.73856 1.75700 1.76319 1.77199 1.77498 1.78153 1.79175 1.80272 1.81928 1.83214 1.84870 1.85975 1.88010 1.88677 1.90222 1.91138 1.92448 1.92721 1.93980 1.94610 1.96001 1.97292 1.98239 1.98893 2.03890 2.04354 2.04990 2.06868 2.08238 2.09337 2.10568 2.11774 2.14456 2.16939 2.17890 2.19576 2.20001 2.21210 2.25693 2.25953 2.27244 2.27914 2.32310 2.32585 2.34186 2.34424 2.38095 2.39455 2.40106 2.40380 2.42183 2.44143 2.46056 2.48307 2.49260 2.49666 2.52562 2.53859 2.54349 2.54934 2.55837 2.59024 2.60531 2.61023 2.62088 2.63074 2.63270 2.64082 2.64820 2.66849 2.67149 2.67489 2.67874 2.70823 2.72366 2.74122 2.74410 2.75618 2.75927 2.77445 2.78928 2.80029 2.80926 2.82665 2.83456 2.85911 2.86381 2.87778 2.89458 2.90222 2.91022 2.91842 2.93276 2.94034 2.94861 2.95655 2.99781 3.08224 3.13002 3.13970 3.16808 3.22056 3.23356 3.27368 3.29057 3.34287 3.36429 3.43368 3.47174 3.48441 3.49971 3.59922 3.60931 3.66017 3.70137 3.76806 3.78480 3.79126 3.80294 3.81162 3.81483 3.82578 3.85981 3.95959 3.97464 3.99035 4.13917 4.15101 4.22694 4.23327 4.28037 4.83729 4.86729 4.90993 5.10646 5.26655 5.76975 7.99231 9.78163 17.36348 17.51112 17.55161 23.53898 23.81327 23.86832 23.88548 23.88843 23.91443 23.95489 23.96232 23.97999 24.04187 24.09400 24.17304 25.83480 26.13043 26.60041 35.53671 50.00556 189.17428 215.77256 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 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.353587 0.096542 -0.274586 0.210300 -0.225610 -0.239199 -0.462398 -0.353872 -0.419483 -0.676099 0.868197 -0.300571 -0.404090 -0.800864 -0.825171 0.986753 0.182761 0.140570 0.164733 0.151342 0.159884 0.141707 0.127066 0.160403 0.142701 0.135221 0.185369 0.196771 0.166935 0.115527 0.148087 0.147488 -0.00000 -1.38497530e+00 2.54927793e-01 5.81013830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5203 0.6480 1.4768 3.8721 -109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258 0.3786 3.1224 -3.5010 8.2780 -5.8860 0.4258 -111.3390 -6.3068 7.3159 3.1854 0.9262 22.1178 -7.6545 1.3742 -4.1197 7.4413 -6763.5915 -1054.8804 -942.9342 108.6982 -7.0285 23.9906 5.6817 -4.6367 -2.0866 -1263.8119 -1267.4293 -333.5271 40.4425 8.2595 -13.0591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.552444 5.649E-9 3.7E-6 0.8025821,-1.2687966,0.4662145,7.3438201,2.2963672,1.6762887 C01 [X(C12H16Cl1N1O1S1)] -1.3394161 -0.2949791 0.6630789 0.000006180 -0.000004981 -0.000001023 -0.000000241 -0.000000694 -0.000001213 0.000001957 -0.000004797 0.000002706 -0.000000200 0.000005914 0.000000140 0.000000845 -0.000001043 -0.000005716 0.000002964 0.000000980 0.000007438 -0.000004265 0.000000192 -0.000005984 -0.000003528 0.000002231 0.000000389 0.000001698 -0.000004176 0.000001046 0.000001717 0.000001160 0.000004429 -0.000000001 -0.000001808 -0.000000268 -0.000005007 0.000005098 0.000007097 0.000008271 -0.000005467 -0.000000688 0.000012051 -0.000008842 -0.000002614 -0.000001830 0.000002335 0.000005345 -0.000017588 0.000008025 -0.000004254 -0.000001182 -0.000001147 0.000000483 -0.000000941 0.000002192 0.000002250 -0.000002251 0.000001823 0.000000059 0.000002683 -0.000001093 -0.000002466 0.000000710 -0.000000816 -0.000000116 0.000000997 0.000001036 0.000000589 0.000001402 -0.000000158 0.000000077 -0.000001697 0.000001063 0.000000548 0.000000889 0.000001521 0.000000311 -0.000001591 0.000002311 0.000000307 0.000001380 0.000001291 -0.000004413 -0.000001232 -0.000000225 -0.000001397 0.000000096 -0.000000283 -0.000001044 -0.000001785 0.000000568 -0.000001182 -0.000000765 -0.000000707 0.000001218 0.000000265 -0.000001503 -0.000002053 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization thiobencarb CONF4 gas EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; Optimization thiobencarb CONF4 gas 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 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 1.7616 1.8319 1.8477 1.2194 1.4708 1.4658 1.358 1.5289 1.09 1.0932 1.5297 1.0916 1.0938 1.0916 1.0936 1.0937 1.0917 1.0936 1.0932 1.5039 1.091 1.089 1.3992 1.3983 1.3924 1.0829 1.3922 1.0852 1.3913 1.0826 1.3912 1.0825 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 98.6035 117.6338 117.8229 124.5432 112.3755 108.1264 107.2818 110.3057 110.8746 107.6979 112.9665 109.3296 107.0887 110.6217 110.6011 105.9359 121.1484 114.9643 123.8872 110.0615 110.4039 111.2171 108.4303 108.5535 108.0954 110.4179 110.3652 111.0156 108.474 108.3876 108.0974 113.4307 104.1861 106.5316 111.3825 111.9067 108.9806 120.7247 120.5985 118.674 120.8269 119.2248 119.9412 121.1907 119.7359 119.0734 119.2616 120.7068 120.0315 118.9372 120.916 120.1467 119.4969 119.3934 121.1095 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|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 14 -6.1421 173.921 -86.484 152.2237 37.0747 91.9562 -146.0623 -30.1596 -88.1299 33.8516 149.7543 87.5425 -148.8142 -34.4686 -92.365 31.2783 145.6238 -179.7387 0.3263 0.1687 -179.7663 61.7334 -178.6006 -58.6076 -59.0016 60.6644 -179.3425 -178.2124 -58.5464 61.4467 61.9939 -178.0826 -58.2437 -60.934 58.9896 178.8285 -177.9894 -58.0659 61.7731 91.1337 -88.2431 -151.7031 28.92 -29.432 151.1912 -179.3075 -0.2766 0.0812 179.1121 179.3272 -0.6026 -0.0622 -179.9921 -0.0023 -179.9073 -179.0263 1.0688 -0.0353 179.822 179.895 -0.2477 -179.9466 -0.0988 -0.041 179.8069 179.9651 0.1171 0.1067 -179.7413 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|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. 0.00167 0.00229 0.00259 0.00286 0.00388 0.00560 0.00738 0.01489 0.01647 0.01728 0.01741 0.02021 0.02067 0.02285 0.02538 0.02614 0.02838 0.02961 0.04283 0.04370 0.04407 0.04471 0.04496 0.04516 0.04860 0.04989 0.05086 0.06581 0.07451 0.08206 0.08412 0.09145 0.11299 0.11604 0.11962 0.12090 0.12177 0.12302 0.12391 0.12688 0.12859 0.13243 0.13453 0.13574 0.15829 0.16121 0.16382 0.16867 0.18164 0.18670 0.19338 0.19721 0.19927 0.21553 0.21788 0.22984 0.23652 0.25337 0.26296 0.28458 0.28613 0.29453 0.31402 0.32134 0.32780 0.33114 0.33185 0.33245 0.33321 0.33491 0.33621 0.33760 0.34266 0.34273 0.34508 0.35033 0.35328 0.35512 0.35928 0.36099 0.36137 0.40181 0.41144 0.41926 0.46225 0.46331 0.48455 0.50407 0.54244 0.78462 Angle between quadratic step and forces= 72.82 degrees. 1 2 0.00051241 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32893 3.46185 3.49157 2.30434 2.77942 2.76994 2.56631 2.88919 2.05978 2.06584 2.89078 2.06282 2.06695 2.06284 2.06668 2.06678 2.06293 2.06653 2.06577 2.84199 2.06170 2.05786 2.64408 2.64233 2.63131 2.04637 2.63080 2.05071 2.62920 2.04580 2.62906 2.04559 1.72095 2.05310 2.05640 2.17369 1.96132 1.88716 1.87242 1.92520 1.93513 1.87968 1.97164 1.90816 1.86905 1.93071 1.93035 1.84893 2.11444 2.00651 2.16224 1.92094 1.92691 1.94110 1.89247 1.89462 1.88662 1.92716 1.92624 1.93759 1.89323 1.89172 1.88666 1.97974 1.81839 1.85933 1.94399 1.95314 1.90207 2.10704 2.10484 2.07125 2.10883 2.08087 2.09337 2.11518 2.08979 2.07822 2.08151 2.10673 2.09495 2.07584 2.11038 2.09695 2.08561 2.08381 2.11376 -0.10720 3.03549 -1.50943 2.65680 0.64708 1.60494 -2.54927 -0.52638 -1.53816 0.59082 2.61371 1.52791 -2.59730 -0.60159 -1.61207 0.54591 2.54161 -3.13703 0.00570 0.00294 -3.13751 1.07745 -3.11717 -1.02290 -1.02977 1.05879 -3.13012 -3.11039 -1.02183 1.07245 1.08200 -3.10813 -1.01654 -1.06350 1.02956 3.12115 -3.10650 -1.01344 1.07814 1.59058 -1.54013 -2.64772 0.50475 -0.51368 2.63878 -3.12951 -0.00483 0.00142 3.12610 3.12985 -0.01052 -0.00109 -3.14145 -0.00004 -3.13997 -3.12460 0.01865 -0.00062 3.13849 3.13976 -0.00432 -3.14066 -0.00172 -0.00071 3.13822 3.14098 0.00204 0.00186 -3.13708 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 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00002 0.00002 -0.00003 0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00017 -0.00012 0.00020 0.00017 0.00017 0.00038 0.00040 0.00042 0.00010 0.00011 0.00013 0.00014 0.00020 0.00020 0.00045 0.00051 0.00051 -0.00016 -0.00011 -0.00047 -0.00042 -0.00004 -0.00005 -0.00003 -0.00007 -0.00007 -0.00006 -0.00009 -0.00009 -0.00008 -0.00006 -0.00005 -0.00005 -0.00011 -0.00010 -0.00010 -0.00013 -0.00013 -0.00012 0.00040 0.00041 0.00044 0.00045 0.00043 0.00044 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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0.00041 0.00044 0.00045 0.00043 0.00044 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 3.32898 3.46187 3.49157 2.30433 2.77944 2.76996 2.56629 2.88919 2.05977 2.06584 2.89079 2.06282 2.06694 2.06284 2.06668 2.06677 2.06293 2.06653 2.06577 2.84199 2.06170 2.05786 2.64406 2.64235 2.63134 2.04637 2.63078 2.05071 2.62917 2.04580 2.62908 2.04558 1.72094 2.05312 2.05639 2.17367 1.96129 1.88719 1.87241 1.92522 1.93512 1.87969 1.97162 1.90818 1.86901 1.93076 1.93033 1.84894 2.11444 2.00649 2.16225 1.92092 1.92692 1.94108 1.89246 1.89462 1.88664 1.92715 1.92625 1.93755 1.89323 1.89174 1.88667 1.97971 1.81843 1.85932 1.94401 1.95313 1.90206 2.10702 2.10486 2.07126 2.10883 2.08087 2.09335 2.11517 2.08976 2.07825 2.08148 2.10674 2.09497 2.07584 2.11041 2.09694 2.08562 2.08378 2.11379 -0.10737 3.03538 -1.50923 2.65697 0.64724 1.60532 -2.54886 -0.52596 -1.53806 0.59094 2.61384 1.52804 -2.59710 -0.60139 -1.61163 0.54642 2.54213 -3.13719 0.00559 0.00247 -3.13793 1.07741 -3.11722 -1.02293 -1.02984 1.05872 -3.13017 -3.11048 -1.02192 1.07237 1.08194 -3.10818 -1.01659 -1.06360 1.02946 3.12105 -3.10663 -1.01357 1.07802 1.59098 -1.53972 -2.64728 0.50520 -0.51325 2.63923 -3.12950 -0.00484 0.00141 3.12607 3.12985 -0.01051 -0.00108 -3.14144 -0.00005 -3.13999 -3.12459 0.01866 -0.00062 3.13849 3.13975 -0.00433 -3.14065 -0.00171 -0.00070 3.13824 3.14098 0.00204 0.00186 -3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002143 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.808232e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 480 A 464 A 464 735 480 68 68 1292.3647321904 32 32 32 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 -0.0319302244 0.000000 6.986949 0.000000 7.067966 2.674674 0.000000 8.151219 2.701889 2.275481 0.000000 8.786265 4.087800 2.739648 1.470808 0.000000 8.764453 2.996848 3.627440 1.465791 2.512312 0.000000 7.299424 1.831931 1.219403 1.358030 2.423234 2.500046 0.000000 10.055672 4.852446 3.375523 2.492557 1.528892 3.358271 3.247863 0.000000 8.244879 3.630475 4.445574 2.497691 3.325451 1.529733 3.374824 4.507238 0.000000 6.054989 1.847662 2.852708 4.064063 5.196421 4.730400 2.789717 5.885466 5.279423 0.000000 4.551132 2.808112 3.419405 4.704857 5.717391 5.398699 3.503621 6.660141 5.577088 1.503918 0.000000 4.023810 3.622780 3.198930 4.769061 5.466670 5.708546 3.631851 6.472584 5.819911 2.523825 1.399188 0.000000 4.020145 3.591957 4.749184 5.730007 6.845049 6.170273 4.650812 7.875148 6.109403 2.521449 1.398262 2.406315 0.000000 2.729933 4.821332 4.416661 5.819806 6.407455 6.689775 4.828249 7.536939 6.537453 3.807005 2.427623 1.392429 2.783828 0.000000 2.728461 4.800001 5.650931 6.636972 7.626547 7.092004 5.641773 8.780006 6.799828 3.807757 2.430944 2.790851 1.392160 2.423121 0.000000 1.761596 5.296887 5.498271 6.661402 7.419704 7.310501 5.700258 8.615671 6.984460 4.293399 2.789537 2.401773 2.397484 1.391314 1.391240 0.000000 8.146610 4.318386 2.412864 2.085397 1.089986 3.345218 2.533984 2.163840 3.926618 5.086258 5.397375 4.898804 6.583509 5.739190 7.241395 6.858405 0.000000 9.134676 4.738557 3.714975 2.076938 1.093198 2.561177 3.255797 2.173407 2.995088 6.002608 6.406968 6.141627 7.421566 6.945575 8.108226 7.881208 1.762845 0.000000 8.892799 2.524474 3.859710 2.097469 3.369276 1.091599 2.662327 3.988266 2.169771 4.354567 5.209315 5.774851 5.885306 6.843488 6.939015 7.352218 4.163960 3.596564 0.000000 9.801024 3.959508 4.298519 2.070545 2.577317 1.093785 3.288514 3.047534 2.171155 5.676054 6.429115 6.688733 7.246157 7.684894 8.179231 8.363949 3.600770 2.424110 1.744589 0.000000 9.904607 4.630022 2.933210 2.765480 2.161971 3.832432 3.063548 1.091610 5.101007 5.402159 6.283638 6.120172 7.568958 7.275835 8.539720 8.396255 2.494479 3.073392 4.247117 3.707094 0.000000 10.624733 5.879111 4.148798 3.433528 2.167820 4.274546 4.192034 1.093642 5.259721 6.821769 7.498250 7.155828 8.740887 8.128603 9.563815 9.275573 2.511149 2.507988 5.001615 3.865944 1.772717 0.000000 10.755293 5.017214 4.077664 2.760055 2.178065 3.164096 3.683344 1.093691 4.430727 6.269773 7.176338 7.168262 8.315188 8.280691 9.298982 9.269159 3.077734 2.538301 3.675244 2.562805 1.774130 1.770659 0.000000 7.248544 3.164752 4.260310 2.781059 3.800710 2.167250 3.234735 5.100433 1.091658 4.648422 4.748737 5.045225 5.145741 5.676431 5.768463 6.000920 4.174460 3.657359 2.518342 3.075318 5.538191 5.895901 5.168943 0.000000 8.976708 4.309011 5.453395 3.435065 4.245682 2.168013 4.324857 5.271613 1.093562 6.038788 6.380906 6.753137 6.764537 7.442744 7.454652 7.760565 4.945386 3.811619 2.506289 2.501325 5.912692 6.011321 5.004919 1.773179 0.000000 8.340895 4.413711 4.665750 2.762544 3.108527 2.175889 3.774764 4.396844 1.093161 5.921085 6.075140 6.076767 6.674744 6.670451 7.224664 7.211437 3.599154 2.490011 3.080326 2.534126 5.133746 4.956299 4.443207 1.771889 1.770187 0.000000 6.534074 2.364780 3.834404 4.875589 6.093034 5.351294 3.673917 6.674306 5.930411 1.091005 2.156037 3.387763 2.677721 4.552653 4.050553 4.801468 6.081286 6.892939 4.779735 6.268144 6.147039 7.656103 6.942976 5.294095 6.560060 6.688608 0.000000 6.544778 2.396821 2.367691 4.040840 4.960923 4.958970 2.695530 5.447398 5.714673 1.088972 2.160946 2.691045 3.387474 4.062833 4.559230 4.811365 4.767465 5.892945 4.677699 5.792289 4.807602 6.324988 5.921544 5.226536 6.554086 6.258102 1.774539 0.000000 4.878465 3.660094 2.441386 4.307400 4.794078 5.454802 3.173934 5.684513 5.752508 2.718609 2.147068 1.082890 3.386803 2.148644 3.873660 3.385125 4.130226 5.557621 5.626014 6.337008 5.272532 6.297201 6.466948 5.143845 6.762189 5.917161 3.707826 2.485391 0.000000 4.869433 3.621613 5.292083 6.057571 7.306979 6.303122 5.023357 8.267458 6.281300 2.724925 2.153607 3.392564 1.085190 3.868997 2.141026 3.378360 7.188092 7.875139 5.843296 7.363974 7.955525 9.205338 8.583302 5.335399 6.800071 6.986734 2.474626 3.710252 4.286593 0.000000 2.863213 5.614420 4.753349 6.209840 6.565431 7.186179 5.314101 7.688364 7.008069 4.678905 3.410920 2.156476 3.866387 1.082592 3.400430 2.148353 5.760710 7.063122 7.474204 8.118842 7.454955 8.148710 8.525905 6.221285 7.963244 6.981758 5.498135 4.765711 2.485803 4.951536 0.000000 2.862792 5.580981 6.676769 7.521417 8.566287 7.838718 6.580779 9.746813 7.436773 4.678716 3.414220 3.873298 2.158330 3.401120 1.082478 2.149411 8.227764 8.992439 7.627789 8.932378 9.536364 10.551575 10.215784 6.369361 7.982849 7.897947 4.750638 5.502142 4.956115 2.475725 4.289259 0.000000 C12H16ClNOS 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1052,-1.3133,.6021;-1.1943,1.6612,.0672;-1.5735,-.4422,-1.5408;-2.9819,-.3571,.2444;-3.6422,-1.6039,-.1709;-3.4671,.2957,1.4639;-1.965,.1087,-.5258;-4.7984,-1.3554,-1.1399;-2.7853,-.224,2.7308;.1929,1.7633,-1.149;1.4174,1.0003,-.7249;1.5933,-.3358,-1.1015;2.3973,1.6091,.0653;2.7193,-1.0486,-.698;3.5289,.9102,.4764;3.6775,-.4178,.0893;-2.893,-2.2468,-.6329;-3.9943,-2.1026,.7359;-3.3363,1.3755,1.3722;-4.5468,.1268,1.5109;-4.4273,-.8862,-2.0531;-5.281,-2.2995,-1.4078;-5.5541,-.7018,-.6951;-1.713,-.0221,2.6964;-3.2019,.2658,3.6154;-2.9299,-1.302,2.8398;.3984,2.8316,-1.2311;-.2008,1.4044,-2.0989;.833,-.8205,-1.7012;2.2783,2.6446,.3674;2.8542,-2.0818,-.9918;4.2861,1.3868,1.0857; 0.7881569 0.1782740 0.1736389 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= 464 RedAO= T EigKep= 1.44D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55244404486 -1455.55244404 1 1.451233745738e+03 -6.014076293269e+03 1.814957301520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324150748 LenY= 11323919868 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9880 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5874760754. 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.72D-14 1.01D-09 XBig12= 2.09D+02 6.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.72D-14 1.01D-09 XBig12= 4.54D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 2.72D-14 1.01D-09 XBig12= 4.66D-01 5.29D-02. 96 vectors produced by pass 3 Test12= 2.72D-14 1.01D-09 XBig12= 1.76D-03 3.35D-03. 96 vectors produced by pass 4 Test12= 2.72D-14 1.01D-09 XBig12= 4.14D-06 2.10D-04. 81 vectors produced by pass 5 Test12= 2.72D-14 1.01D-09 XBig12= 6.18D-09 8.29D-06. 28 vectors produced by pass 6 Test12= 2.72D-14 1.01D-09 XBig12= 7.13D-12 1.99D-07. 4 vectors produced by pass 7 Test12= 2.72D-14 1.01D-09 XBig12= 7.77D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.302 -3.468 175.755 9.217 7.364 152.822 304.747 -10.285 290.283 16.601 25.125 242.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12528.400S 2024-09-17T23:46:57.000 -101.55158 -88.85722 -19.10519 -14.35641 -10.30055 -10.23866 -10.22464 -10.21624 -10.21162 -10.19367 -10.18927 -10.18755 -10.18742 -10.18171 -10.17500 -10.17097 -9.46614 -7.94377 -7.23067 -7.22101 -7.22069 -5.90745 -5.90366 -5.89795 -1.06011 -0.95484 -0.89513 -0.84944 -0.80333 -0.78527 -0.76306 -0.76265 -0.73436 -0.67612 -0.65803 -0.63807 -0.62738 -0.59094 -0.54659 -0.52056 -0.50841 -0.49821 -0.48686 -0.47020 -0.46694 -0.45031 -0.44622 -0.44047 -0.43363 -0.42631 -0.41337 -0.40786 -0.40053 -0.39467 -0.39165 -0.38169 -0.37420 -0.36937 -0.36464 -0.36097 -0.35179 -0.32693 -0.31500 -0.27326 -0.26896 -0.26457 -0.25353 -0.24090 -0.03265 -0.02647 -0.00685 -0.00313 0.00193 0.01249 0.01357 0.01825 0.02160 0.02535 0.02878 0.03662 0.03815 0.04556 0.04916 0.05394 0.05419 0.05962 0.06543 0.06789 0.07294 0.07550 0.07743 0.08153 0.08682 0.08969 0.09170 0.09351 0.10047 0.10567 0.10842 0.11470 0.11624 0.12168 0.12478 0.12754 0.13120 0.13593 0.13768 0.14664 0.14958 0.15498 0.15751 0.15904 0.16452 0.16739 0.16814 0.17101 0.17321 0.17852 0.18118 0.18666 0.19116 0.19436 0.19664 0.19944 0.19976 0.20771 0.21245 0.21513 0.21735 0.21893 0.22209 0.22348 0.22749 0.23174 0.23470 0.23651 0.23976 0.24857 0.25150 0.25285 0.26001 0.26277 0.26748 0.27106 0.27601 0.27941 0.28549 0.28903 0.29115 0.29843 0.30235 0.30861 0.31325 0.31828 0.32524 0.33113 0.33850 0.34867 0.35054 0.35739 0.36589 0.36964 0.37751 0.38169 0.38429 0.40263 0.40813 0.42433 0.43019 0.44137 0.44574 0.45612 0.46748 0.46897 0.47036 0.47902 0.49469 0.50714 0.51146 0.52475 0.53578 0.53759 0.54114 0.55040 0.55944 0.56252 0.56767 0.57006 0.58031 0.58936 0.59308 0.60224 0.61335 0.61851 0.62673 0.63100 0.63294 0.63852 0.65442 0.65660 0.66209 0.66668 0.67256 0.67539 0.68522 0.69214 0.69662 0.70380 0.71160 0.71291 0.72598 0.72802 0.73061 0.74183 0.74494 0.74694 0.75192 0.76020 0.78354 0.78845 0.80094 0.80899 0.83381 0.83888 0.84559 0.84890 0.85649 0.85885 0.85918 0.87215 0.87798 0.88317 0.89156 0.89818 0.90221 0.91190 0.91994 0.93890 0.95152 0.95515 0.97105 0.98588 0.98862 1.00660 1.01027 1.02496 1.02780 1.03804 1.05138 1.08471 1.08827 1.09210 1.11279 1.13281 1.13638 1.14741 1.16007 1.19308 1.19497 1.21485 1.23061 1.27235 1.28569 1.29710 1.30053 1.31449 1.32614 1.34078 1.36605 1.39865 1.42000 1.42532 1.44782 1.44969 1.45819 1.48556 1.49185 1.49385 1.50018 1.51127 1.52676 1.53723 1.54016 1.55197 1.56006 1.56465 1.56715 1.57652 1.58954 1.60079 1.60520 1.61754 1.62492 1.63826 1.65121 1.66860 1.67754 1.68402 1.68765 1.69155 1.70853 1.71644 1.73504 1.73856 1.75700 1.76319 1.77199 1.77498 1.78153 1.79175 1.80272 1.81928 1.83214 1.84870 1.85975 1.88010 1.88677 1.90222 1.91138 1.92448 1.92721 1.93980 1.94610 1.96001 1.97292 1.98239 1.98893 2.03890 2.04354 2.04990 2.06868 2.08238 2.09337 2.10568 2.11774 2.14456 2.16939 2.17890 2.19576 2.20001 2.21210 2.25693 2.25953 2.27244 2.27914 2.32310 2.32585 2.34186 2.34424 2.38095 2.39455 2.40106 2.40380 2.42183 2.44143 2.46056 2.48307 2.49260 2.49666 2.52562 2.53859 2.54349 2.54934 2.55837 2.59024 2.60531 2.61023 2.62088 2.63074 2.63270 2.64082 2.64820 2.66849 2.67149 2.67489 2.67874 2.70823 2.72366 2.74122 2.74410 2.75618 2.75927 2.77445 2.78928 2.80029 2.80926 2.82665 2.83456 2.85911 2.86381 2.87778 2.89458 2.90222 2.91022 2.91842 2.93276 2.94034 2.94861 2.95655 2.99781 3.08224 3.13002 3.13970 3.16808 3.22056 3.23356 3.27368 3.29057 3.34287 3.36429 3.43368 3.47174 3.48441 3.49971 3.59922 3.60931 3.66017 3.70137 3.76806 3.78480 3.79126 3.80294 3.81162 3.81483 3.82578 3.85981 3.95959 3.97464 3.99035 4.13917 4.15101 4.22694 4.23327 4.28037 4.83729 4.86729 4.90993 5.10646 5.26655 5.76975 7.99231 9.78163 17.36348 17.51112 17.55161 23.53898 23.81327 23.86832 23.88548 23.88843 23.91443 23.95489 23.96232 23.97999 24.04187 24.09400 24.17304 25.83480 26.13043 26.60041 35.53671 50.00556 189.17428 215.77256 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 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.353587 0.096542 -0.274586 0.210300 -0.225610 -0.239199 -0.462398 -0.353872 -0.419483 -0.676099 0.868197 -0.300571 -0.404090 -0.800864 -0.825171 0.986753 0.182761 0.140570 0.164733 0.151342 0.159884 0.141707 0.127066 0.160403 0.142701 0.135221 0.185369 0.196771 0.166935 0.115527 0.148087 0.147488 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O N C C C C C C C C C C C C 0.353587 0.096542 -0.274586 0.210300 0.097721 0.076876 -0.462398 0.074785 0.018842 -0.293959 0.868197 -0.133637 -0.288563 -0.652777 -0.677684 0.986753 0.00000 -1.38497494e+00 2.54928041e-01 5.81014191e-01 2.38302407e+02 -3.46809789e+00 1.75754510e+02 9.21674972e+00 7.36373284e+00 1.52821788e+02 -1.7812 0.0010 0.0016 0.0019 1.8471 3.8296 16.7737 25.3541 46.5748 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7692 25.3455 46.5733 61.7659 73.1017 95.8109 105.7752 126.0961 160.9953 168.8257 220.0601 230.3799 267.3890 289.7104 325.7496 341.7008 373.9849 392.2245 410.3213 418.3863 439.1392 483.9466 507.3253 524.4558 642.3165 647.1211 663.8023 666.7092 685.7374 740.1895 795.8173 798.0113 823.5141 836.4639 854.3038 864.5098 884.5143 950.9459 964.0178 991.9070 1007.6111 1033.3377 1090.6170 1100.5388 1102.7212 1116.4621 1135.4271 1138.3010 1188.7650 1215.8779 1225.7374 1240.1698 1273.1645 1278.7175 1320.2068 1337.8993 1344.6838 1379.4537 1397.8345 1413.9899 1418.2809 1436.3043 1441.3788 1467.2311 1486.0946 1492.0348 1493.7578 1501.4827 1505.3419 1517.7246 1522.6630 1611.6101 1634.6545 1708.1128 3026.5750 3029.1736 3040.2786 3050.6635 3071.9191 3078.6418 3085.4404 3096.7174 3104.6785 3112.6137 3118.3468 3132.5798 3160.5085 3189.0866 3197.5602 3203.1963 5.3615 3.7778 3.6993 3.2381 5.4206 3.2459 6.2115 5.0068 5.4957 4.2577 1.3537 1.2588 2.0812 4.1263 2.9038 5.1938 3.6323 2.4949 5.4935 3.0237 3.6731 4.6900 3.1261 3.3125 5.0045 6.7173 5.6163 5.7254 6.2189 3.6000 1.2544 1.1684 3.7125 1.4035 1.5806 2.2972 1.8030 2.2293 1.3439 1.3432 2.9082 3.9753 1.9751 3.0687 1.7922 1.7174 1.7843 1.5413 1.1497 1.1471 2.8987 2.8373 1.5198 1.3630 3.1797 1.2699 1.5437 1.2724 1.2684 1.2703 1.2410 1.9493 2.5033 1.1209 1.0596 1.0456 1.0435 1.0460 1.0659 1.1248 2.2499 6.6186 5.4579 9.6350 1.0357 1.0354 1.0650 1.0653 1.0606 1.1008 1.1017 1.1005 1.0979 1.1033 1.1038 1.1053 1.0894 1.0890 1.0937 1.0951 0.0009 0.0014 0.0047 0.0073 0.0171 0.0176 0.0409 0.0469 0.0839 0.0715 0.0386 0.0394 0.0877 0.2041 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiobencarb CONF4 gas 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 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 480 A 464 A 464 735 480 68 68 1292.3647321904 32 32 32 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 -0.0319302244 0.000000 6.986949 0.000000 7.067966 2.674674 0.000000 8.151219 2.701889 2.275481 0.000000 8.786265 4.087800 2.739648 1.470808 0.000000 8.764453 2.996848 3.627440 1.465791 2.512312 0.000000 7.299424 1.831931 1.219403 1.358030 2.423234 2.500046 0.000000 10.055672 4.852446 3.375523 2.492557 1.528892 3.358271 3.247863 0.000000 8.244879 3.630475 4.445574 2.497691 3.325451 1.529733 3.374824 4.507238 0.000000 6.054989 1.847662 2.852708 4.064063 5.196421 4.730400 2.789717 5.885466 5.279423 0.000000 4.551132 2.808112 3.419405 4.704857 5.717391 5.398699 3.503621 6.660141 5.577088 1.503918 0.000000 4.023810 3.622780 3.198930 4.769061 5.466670 5.708546 3.631851 6.472584 5.819911 2.523825 1.399188 0.000000 4.020145 3.591957 4.749184 5.730007 6.845049 6.170273 4.650812 7.875148 6.109403 2.521449 1.398262 2.406315 0.000000 2.729933 4.821332 4.416661 5.819806 6.407455 6.689775 4.828249 7.536939 6.537453 3.807005 2.427623 1.392429 2.783828 0.000000 2.728461 4.800001 5.650931 6.636972 7.626547 7.092004 5.641773 8.780006 6.799828 3.807757 2.430944 2.790851 1.392160 2.423121 0.000000 1.761596 5.296887 5.498271 6.661402 7.419704 7.310501 5.700258 8.615671 6.984460 4.293399 2.789537 2.401773 2.397484 1.391314 1.391240 0.000000 8.146610 4.318386 2.412864 2.085397 1.089986 3.345218 2.533984 2.163840 3.926618 5.086258 5.397375 4.898804 6.583509 5.739190 7.241395 6.858405 0.000000 9.134676 4.738557 3.714975 2.076938 1.093198 2.561177 3.255797 2.173407 2.995088 6.002608 6.406968 6.141627 7.421566 6.945575 8.108226 7.881208 1.762845 0.000000 8.892799 2.524474 3.859710 2.097469 3.369276 1.091599 2.662327 3.988266 2.169771 4.354567 5.209315 5.774851 5.885306 6.843488 6.939015 7.352218 4.163960 3.596564 0.000000 9.801024 3.959508 4.298519 2.070545 2.577317 1.093785 3.288514 3.047534 2.171155 5.676054 6.429115 6.688733 7.246157 7.684894 8.179231 8.363949 3.600770 2.424110 1.744589 0.000000 9.904607 4.630022 2.933210 2.765480 2.161971 3.832432 3.063548 1.091610 5.101007 5.402159 6.283638 6.120172 7.568958 7.275835 8.539720 8.396255 2.494479 3.073392 4.247117 3.707094 0.000000 10.624733 5.879111 4.148798 3.433528 2.167820 4.274546 4.192034 1.093642 5.259721 6.821769 7.498250 7.155828 8.740887 8.128603 9.563815 9.275573 2.511149 2.507988 5.001615 3.865944 1.772717 0.000000 10.755293 5.017214 4.077664 2.760055 2.178065 3.164096 3.683344 1.093691 4.430727 6.269773 7.176338 7.168262 8.315188 8.280691 9.298982 9.269159 3.077734 2.538301 3.675244 2.562805 1.774130 1.770659 0.000000 7.248544 3.164752 4.260310 2.781059 3.800710 2.167250 3.234735 5.100433 1.091658 4.648422 4.748737 5.045225 5.145741 5.676431 5.768463 6.000920 4.174460 3.657359 2.518342 3.075318 5.538191 5.895901 5.168943 0.000000 8.976708 4.309011 5.453395 3.435065 4.245682 2.168013 4.324857 5.271613 1.093562 6.038788 6.380906 6.753137 6.764537 7.442744 7.454652 7.760565 4.945386 3.811619 2.506289 2.501325 5.912692 6.011321 5.004919 1.773179 0.000000 8.340895 4.413711 4.665750 2.762544 3.108527 2.175889 3.774764 4.396844 1.093161 5.921085 6.075140 6.076767 6.674744 6.670451 7.224664 7.211437 3.599154 2.490011 3.080326 2.534126 5.133746 4.956299 4.443207 1.771889 1.770187 0.000000 6.534074 2.364780 3.834404 4.875589 6.093034 5.351294 3.673917 6.674306 5.930411 1.091005 2.156037 3.387763 2.677721 4.552653 4.050553 4.801468 6.081286 6.892939 4.779735 6.268144 6.147039 7.656103 6.942976 5.294095 6.560060 6.688608 0.000000 6.544778 2.396821 2.367691 4.040840 4.960923 4.958970 2.695530 5.447398 5.714673 1.088972 2.160946 2.691045 3.387474 4.062833 4.559230 4.811365 4.767465 5.892945 4.677699 5.792289 4.807602 6.324988 5.921544 5.226536 6.554086 6.258102 1.774539 0.000000 4.878465 3.660094 2.441386 4.307400 4.794078 5.454802 3.173934 5.684513 5.752508 2.718609 2.147068 1.082890 3.386803 2.148644 3.873660 3.385125 4.130226 5.557621 5.626014 6.337008 5.272532 6.297201 6.466948 5.143845 6.762189 5.917161 3.707826 2.485391 0.000000 4.869433 3.621613 5.292083 6.057571 7.306979 6.303122 5.023357 8.267458 6.281300 2.724925 2.153607 3.392564 1.085190 3.868997 2.141026 3.378360 7.188092 7.875139 5.843296 7.363974 7.955525 9.205338 8.583302 5.335399 6.800071 6.986734 2.474626 3.710252 4.286593 0.000000 2.863213 5.614420 4.753349 6.209840 6.565431 7.186179 5.314101 7.688364 7.008069 4.678905 3.410920 2.156476 3.866387 1.082592 3.400430 2.148353 5.760710 7.063122 7.474204 8.118842 7.454955 8.148710 8.525905 6.221285 7.963244 6.981758 5.498135 4.765711 2.485803 4.951536 0.000000 2.862792 5.580981 6.676769 7.521417 8.566287 7.838718 6.580779 9.746813 7.436773 4.678716 3.414220 3.873298 2.158330 3.401120 1.082478 2.149411 8.227764 8.992439 7.627789 8.932378 9.536364 10.551575 10.215784 6.369361 7.982849 7.897947 4.750638 5.502142 4.956115 2.475725 4.289259 0.000000 C12H16ClNOS 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1052,-1.3133,.6021;-1.1943,1.6612,.0672;-1.5735,-.4422,-1.5408;-2.9819,-.3571,.2444;-3.6422,-1.6039,-.1709;-3.4671,.2957,1.4639;-1.965,.1087,-.5258;-4.7984,-1.3554,-1.1399;-2.7853,-.224,2.7308;.1929,1.7633,-1.149;1.4174,1.0003,-.7249;1.5933,-.3358,-1.1015;2.3973,1.6091,.0653;2.7193,-1.0486,-.698;3.5289,.9102,.4764;3.6775,-.4178,.0893;-2.893,-2.2468,-.6329;-3.9943,-2.1026,.7359;-3.3363,1.3755,1.3722;-4.5468,.1268,1.5109;-4.4273,-.8862,-2.0531;-5.281,-2.2995,-1.4078;-5.5541,-.7018,-.6951;-1.713,-.0221,2.6964;-3.2019,.2658,3.6154;-2.9299,-1.302,2.8398;.3984,2.8316,-1.2311;-.2008,1.4044,-2.0989;.833,-.8205,-1.7012;2.2783,2.6446,.3674;2.8542,-2.0818,-.9918;4.2861,1.3868,1.0857; 0.7881569 0.1782740 0.1736389 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= 464 RedAO= T EigKep= 1.44D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55244404484 -1455.55244404 1 1.451233745718e+03 -6.014076294009e+03 1.814957302280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324150748 LenY= 11323919868 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. PT113.800S 2024-09-17T23:47:12.000 -101.55158 -88.85722 -19.10519 -14.35641 -10.30055 -10.23866 -10.22464 -10.21624 -10.21162 -10.19367 -10.18927 -10.18755 -10.18742 -10.18171 -10.17500 -10.17097 -9.46614 -7.94377 -7.23067 -7.22101 -7.22069 -5.90745 -5.90366 -5.89795 -1.06011 -0.95484 -0.89513 -0.84944 -0.80333 -0.78527 -0.76306 -0.76265 -0.73436 -0.67612 -0.65803 -0.63807 -0.62738 -0.59094 -0.54659 -0.52056 -0.50841 -0.49821 -0.48686 -0.47020 -0.46694 -0.45031 -0.44622 -0.44047 -0.43363 -0.42631 -0.41337 -0.40786 -0.40053 -0.39467 -0.39165 -0.38169 -0.37420 -0.36937 -0.36464 -0.36097 -0.35179 -0.32693 -0.31500 -0.27326 -0.26896 -0.26457 -0.25353 -0.24090 -0.03265 -0.02647 -0.00685 -0.00313 0.00193 0.01249 0.01357 0.01825 0.02160 0.02535 0.02878 0.03662 0.03815 0.04556 0.04916 0.05394 0.05419 0.05962 0.06543 0.06789 0.07294 0.07550 0.07743 0.08153 0.08682 0.08969 0.09170 0.09351 0.10047 0.10567 0.10842 0.11470 0.11624 0.12168 0.12478 0.12754 0.13120 0.13593 0.13768 0.14664 0.14958 0.15498 0.15751 0.15904 0.16452 0.16739 0.16814 0.17101 0.17321 0.17852 0.18118 0.18666 0.19116 0.19436 0.19664 0.19944 0.19976 0.20771 0.21245 0.21513 0.21735 0.21893 0.22209 0.22348 0.22749 0.23174 0.23470 0.23651 0.23976 0.24857 0.25150 0.25285 0.26001 0.26277 0.26748 0.27106 0.27601 0.27941 0.28549 0.28903 0.29115 0.29843 0.30235 0.30861 0.31325 0.31828 0.32524 0.33113 0.33850 0.34867 0.35054 0.35739 0.36589 0.36964 0.37751 0.38169 0.38429 0.40263 0.40813 0.42433 0.43019 0.44137 0.44574 0.45612 0.46748 0.46897 0.47036 0.47902 0.49469 0.50714 0.51146 0.52475 0.53578 0.53759 0.54114 0.55040 0.55944 0.56252 0.56767 0.57006 0.58031 0.58936 0.59308 0.60224 0.61335 0.61851 0.62673 0.63100 0.63294 0.63852 0.65442 0.65660 0.66209 0.66668 0.67256 0.67539 0.68522 0.69214 0.69662 0.70380 0.71160 0.71291 0.72598 0.72802 0.73061 0.74183 0.74494 0.74694 0.75192 0.76020 0.78354 0.78845 0.80094 0.80899 0.83381 0.83888 0.84559 0.84890 0.85649 0.85885 0.85918 0.87215 0.87798 0.88317 0.89156 0.89818 0.90221 0.91190 0.91994 0.93890 0.95152 0.95515 0.97105 0.98588 0.98862 1.00660 1.01027 1.02496 1.02780 1.03804 1.05138 1.08471 1.08827 1.09210 1.11279 1.13281 1.13638 1.14741 1.16007 1.19308 1.19497 1.21485 1.23061 1.27235 1.28569 1.29710 1.30053 1.31449 1.32614 1.34078 1.36605 1.39865 1.42000 1.42532 1.44782 1.44969 1.45819 1.48556 1.49185 1.49385 1.50018 1.51127 1.52676 1.53723 1.54016 1.55197 1.56006 1.56465 1.56715 1.57652 1.58954 1.60079 1.60520 1.61754 1.62492 1.63826 1.65121 1.66860 1.67754 1.68402 1.68765 1.69155 1.70853 1.71644 1.73504 1.73856 1.75700 1.76319 1.77199 1.77498 1.78153 1.79175 1.80272 1.81928 1.83214 1.84870 1.85975 1.88010 1.88677 1.90222 1.91138 1.92448 1.92721 1.93980 1.94610 1.96001 1.97292 1.98239 1.98893 2.03890 2.04354 2.04990 2.06868 2.08238 2.09337 2.10568 2.11774 2.14456 2.16939 2.17890 2.19576 2.20001 2.21210 2.25693 2.25953 2.27244 2.27914 2.32310 2.32585 2.34186 2.34424 2.38095 2.39455 2.40106 2.40380 2.42183 2.44143 2.46056 2.48307 2.49260 2.49666 2.52562 2.53859 2.54349 2.54934 2.55837 2.59024 2.60531 2.61023 2.62088 2.63074 2.63270 2.64082 2.64820 2.66849 2.67149 2.67489 2.67874 2.70823 2.72366 2.74122 2.74410 2.75618 2.75927 2.77445 2.78928 2.80029 2.80926 2.82665 2.83456 2.85911 2.86381 2.87778 2.89458 2.90222 2.91022 2.91842 2.93276 2.94034 2.94861 2.95655 2.99781 3.08224 3.13002 3.13970 3.16808 3.22056 3.23356 3.27368 3.29057 3.34287 3.36429 3.43368 3.47174 3.48441 3.49971 3.59922 3.60931 3.66017 3.70137 3.76806 3.78480 3.79126 3.80294 3.81162 3.81483 3.82578 3.85981 3.95959 3.97464 3.99035 4.13917 4.15101 4.22694 4.23327 4.28037 4.83729 4.86729 4.90993 5.10646 5.26655 5.76975 7.99231 9.78163 17.36348 17.51112 17.55161 23.53898 23.81327 23.86832 23.88548 23.88843 23.91443 23.95489 23.96232 23.97999 24.04187 24.09400 24.17304 25.83480 26.13043 26.60041 35.53671 50.00556 189.17428 215.77256 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 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.353587 0.096542 -0.274586 0.210300 -0.225610 -0.239199 -0.462398 -0.353872 -0.419483 -0.676099 0.868197 -0.300571 -0.404090 -0.800864 -0.825172 0.986753 0.182761 0.140570 0.164733 0.151342 0.159884 0.141707 0.127066 0.160403 0.142701 0.135221 0.185369 0.196771 0.166935 0.115527 0.148087 0.147488 -0.00000 -3.5203 0.6480 1.4768 3.8721 -109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258 0.3786 3.1224 -3.5010 8.2780 -5.8860 0.4258 -111.3390 -6.3068 7.3159 3.1854 0.9262 22.1178 -7.6545 1.3742 -4.1197 7.4413 -6763.5916 -1054.8804 -942.9342 108.6982 -7.0285 23.9906 5.6817 -4.6367 -2.0866 -1263.8119 -1267.4293 -333.5271 40.4425 8.2595 -13.0591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction thiobencarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.552444 RMSD=7.439e-09 Dipole=-1.3394165,-0.294979,0.6630785 Quadrupole=0.8025793,-1.2687948,0.4662155,7.3438201,2.2963658,1.6762885 PG=C01 [X(C12H16Cl1N1O1S1)] 0 4.8775728542 -1.3193448876 -1.089739437 0 -1.2138490345 0.9680392466 1.4558265341 0 -1.8035495533 0.9860287706 -1.1529678626 0 -3.1301879796 -0.3716165411 0.101879629 0 -3.8924474871 -0.7853240711 -1.0860108106 0 -3.5194701659 -0.9454135356 1.3932978701 0 -2.1146301108 0.5128594827 -0.0730218737 0 -5.0659960575 0.1497238753 -1.3792314582 0 -2.8259149613 -2.2765726875 1.6883922875 0 0.1275195796 1.9849522226 0.6939391989 0 1.3114280893 1.173459314 0.2449298261 0 1.3779161284 0.6662029894 -1.0573753478 0 2.36227795 0.9000697295 1.1258999456 0 2.4663306765 -0.0974247765 -1.4709979574 0 3.4575051111 0.1385818007 0.7274986748 0 3.4969604106 -0.3551431874 -0.5725892106 0 -3.2092155012 -0.8124926878 -1.9348487976 0 -4.2423435342 -1.8056438684 -0.9082422804 0 -3.3169540152 -0.222433464 2.1856831547 0 -4.6055766979 -1.0733266636 1.3738802957 0 -4.6996198578 1.1570766209 -1.5856812124 0 -5.6240026658 -0.2008756235 -2.2520210235 0 -5.7556401191 0.1971349065 -0.5317032482 0 -1.7443325016 -2.1387582708 1.7422772665 0 -3.1715406146 -2.6823002999 2.6432773369 0 -3.0414009041 -3.0121423991 0.9089673748 0 0.4041762328 2.6924906408 1.4769735183 0 -0.3278396618 2.5302476455 -0.1313852381 0 0.5622108468 0.8602817614 -1.7426557393 0 2.3284098437 1.2848447751 2.140019835 0 2.5164791228 -0.4876920811 -2.4795526444 0 4.2699595197 -0.0679635548 1.4123459044 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 thiobencarb CONF4 gas 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 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 480 A 464 A 464 735 480 68 68 1292.3647321904 32 32 32 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 -0.0319302244 0.000000 6.986949 0.000000 7.067966 2.674674 0.000000 8.151219 2.701889 2.275481 0.000000 8.786265 4.087800 2.739648 1.470808 0.000000 8.764453 2.996848 3.627440 1.465791 2.512312 0.000000 7.299424 1.831931 1.219403 1.358030 2.423234 2.500046 0.000000 10.055672 4.852446 3.375523 2.492557 1.528892 3.358271 3.247863 0.000000 8.244879 3.630475 4.445574 2.497691 3.325451 1.529733 3.374824 4.507238 0.000000 6.054989 1.847662 2.852708 4.064063 5.196421 4.730400 2.789717 5.885466 5.279423 0.000000 4.551132 2.808112 3.419405 4.704857 5.717391 5.398699 3.503621 6.660141 5.577088 1.503918 0.000000 4.023810 3.622780 3.198930 4.769061 5.466670 5.708546 3.631851 6.472584 5.819911 2.523825 1.399188 0.000000 4.020145 3.591957 4.749184 5.730007 6.845049 6.170273 4.650812 7.875148 6.109403 2.521449 1.398262 2.406315 0.000000 2.729933 4.821332 4.416661 5.819806 6.407455 6.689775 4.828249 7.536939 6.537453 3.807005 2.427623 1.392429 2.783828 0.000000 2.728461 4.800001 5.650931 6.636972 7.626547 7.092004 5.641773 8.780006 6.799828 3.807757 2.430944 2.790851 1.392160 2.423121 0.000000 1.761596 5.296887 5.498271 6.661402 7.419704 7.310501 5.700258 8.615671 6.984460 4.293399 2.789537 2.401773 2.397484 1.391314 1.391240 0.000000 8.146610 4.318386 2.412864 2.085397 1.089986 3.345218 2.533984 2.163840 3.926618 5.086258 5.397375 4.898804 6.583509 5.739190 7.241395 6.858405 0.000000 9.134676 4.738557 3.714975 2.076938 1.093198 2.561177 3.255797 2.173407 2.995088 6.002608 6.406968 6.141627 7.421566 6.945575 8.108226 7.881208 1.762845 0.000000 8.892799 2.524474 3.859710 2.097469 3.369276 1.091599 2.662327 3.988266 2.169771 4.354567 5.209315 5.774851 5.885306 6.843488 6.939015 7.352218 4.163960 3.596564 0.000000 9.801024 3.959508 4.298519 2.070545 2.577317 1.093785 3.288514 3.047534 2.171155 5.676054 6.429115 6.688733 7.246157 7.684894 8.179231 8.363949 3.600770 2.424110 1.744589 0.000000 9.904607 4.630022 2.933210 2.765480 2.161971 3.832432 3.063548 1.091610 5.101007 5.402159 6.283638 6.120172 7.568958 7.275835 8.539720 8.396255 2.494479 3.073392 4.247117 3.707094 0.000000 10.624733 5.879111 4.148798 3.433528 2.167820 4.274546 4.192034 1.093642 5.259721 6.821769 7.498250 7.155828 8.740887 8.128603 9.563815 9.275573 2.511149 2.507988 5.001615 3.865944 1.772717 0.000000 10.755293 5.017214 4.077664 2.760055 2.178065 3.164096 3.683344 1.093691 4.430727 6.269773 7.176338 7.168262 8.315188 8.280691 9.298982 9.269159 3.077734 2.538301 3.675244 2.562805 1.774130 1.770659 0.000000 7.248544 3.164752 4.260310 2.781059 3.800710 2.167250 3.234735 5.100433 1.091658 4.648422 4.748737 5.045225 5.145741 5.676431 5.768463 6.000920 4.174460 3.657359 2.518342 3.075318 5.538191 5.895901 5.168943 0.000000 8.976708 4.309011 5.453395 3.435065 4.245682 2.168013 4.324857 5.271613 1.093562 6.038788 6.380906 6.753137 6.764537 7.442744 7.454652 7.760565 4.945386 3.811619 2.506289 2.501325 5.912692 6.011321 5.004919 1.773179 0.000000 8.340895 4.413711 4.665750 2.762544 3.108527 2.175889 3.774764 4.396844 1.093161 5.921085 6.075140 6.076767 6.674744 6.670451 7.224664 7.211437 3.599154 2.490011 3.080326 2.534126 5.133746 4.956299 4.443207 1.771889 1.770187 0.000000 6.534074 2.364780 3.834404 4.875589 6.093034 5.351294 3.673917 6.674306 5.930411 1.091005 2.156037 3.387763 2.677721 4.552653 4.050553 4.801468 6.081286 6.892939 4.779735 6.268144 6.147039 7.656103 6.942976 5.294095 6.560060 6.688608 0.000000 6.544778 2.396821 2.367691 4.040840 4.960923 4.958970 2.695530 5.447398 5.714673 1.088972 2.160946 2.691045 3.387474 4.062833 4.559230 4.811365 4.767465 5.892945 4.677699 5.792289 4.807602 6.324988 5.921544 5.226536 6.554086 6.258102 1.774539 0.000000 4.878465 3.660094 2.441386 4.307400 4.794078 5.454802 3.173934 5.684513 5.752508 2.718609 2.147068 1.082890 3.386803 2.148644 3.873660 3.385125 4.130226 5.557621 5.626014 6.337008 5.272532 6.297201 6.466948 5.143845 6.762189 5.917161 3.707826 2.485391 0.000000 4.869433 3.621613 5.292083 6.057571 7.306979 6.303122 5.023357 8.267458 6.281300 2.724925 2.153607 3.392564 1.085190 3.868997 2.141026 3.378360 7.188092 7.875139 5.843296 7.363974 7.955525 9.205338 8.583302 5.335399 6.800071 6.986734 2.474626 3.710252 4.286593 0.000000 2.863213 5.614420 4.753349 6.209840 6.565431 7.186179 5.314101 7.688364 7.008069 4.678905 3.410920 2.156476 3.866387 1.082592 3.400430 2.148353 5.760710 7.063122 7.474204 8.118842 7.454955 8.148710 8.525905 6.221285 7.963244 6.981758 5.498135 4.765711 2.485803 4.951536 0.000000 2.862792 5.580981 6.676769 7.521417 8.566287 7.838718 6.580779 9.746813 7.436773 4.678716 3.414220 3.873298 2.158330 3.401120 1.082478 2.149411 8.227764 8.992439 7.627789 8.932378 9.536364 10.551575 10.215784 6.369361 7.982849 7.897947 4.750638 5.502142 4.956115 2.475725 4.289259 0.000000 C12H16ClNOS 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1052,-1.3133,.6021;-1.1943,1.6612,.0672;-1.5735,-.4422,-1.5408;-2.9819,-.3571,.2444;-3.6422,-1.6039,-.1709;-3.4671,.2957,1.4639;-1.965,.1087,-.5258;-4.7984,-1.3554,-1.1399;-2.7853,-.224,2.7308;.1929,1.7633,-1.149;1.4174,1.0003,-.7249;1.5933,-.3358,-1.1015;2.3973,1.6091,.0653;2.7193,-1.0486,-.698;3.5289,.9102,.4764;3.6775,-.4178,.0893;-2.893,-2.2468,-.6329;-3.9943,-2.1026,.7359;-3.3363,1.3755,1.3722;-4.5468,.1268,1.5109;-4.4273,-.8862,-2.0531;-5.281,-2.2995,-1.4078;-5.5541,-.7018,-.6951;-1.713,-.0221,2.6964;-3.2019,.2658,3.6154;-2.9299,-1.302,2.8398;.3984,2.8316,-1.2311;-.2008,1.4044,-2.0989;.833,-.8205,-1.7012;2.2783,2.6446,.3674;2.8542,-2.0818,-.9918;4.2861,1.3868,1.0857; 0.7881569 0.1782740 0.1736389 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= 464 RedAO= T EigKep= 1.44D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 476 476 476 476 476 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55244404484 -1455.55244404491 -0.000000000074 -1455.55244404 2 1.451233745732e+03 -6.014076292627e+03 1.814957300884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324150748 LenY= 11323919868 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 4.9543 250.26 0.0476 0.000 65 69 -0.23443 67 69 0.18150 67 70 0.10148 68 69 0.48990 68 70 -0.36395 -1455.37037753 2 Singlet-A 4.9977 248.08 0.0372 0.000 65 69 0.19694 66 69 -0.21614 67 69 0.27930 67 70 -0.10571 68 69 0.33499 68 70 0.44488 3 Singlet-A 5.4013 229.55 0.0563 0.000 65 69 -0.11636 65 70 -0.13579 66 69 0.12434 67 69 -0.22436 67 70 0.52495 68 69 0.12772 68 70 0.30059 4 Singlet-A 5.4673 226.77 0.1634 0.000 65 70 0.12856 66 70 -0.13785 67 69 0.53809 67 70 0.27020 68 69 -0.27098 5 Singlet-A 5.6272 220.33 0.0285 0.000 65 69 0.17666 66 69 0.39062 67 69 0.10221 67 70 -0.10990 68 69 0.13509 68 71 0.29409 68 72 0.37666 6 Singlet-A 5.6466 219.57 0.0014 0.000 65 69 0.23344 66 69 0.45530 68 71 -0.22873 68 72 -0.38149 7 Singlet-A 5.7481 215.70 0.0012 0.000 64 69 0.56542 64 70 0.12014 64 73 0.18059 65 69 0.12199 66 69 -0.16115 68 71 0.10741 68 73 0.15744 8 Singlet-A 5.8050 213.58 0.0097 0.000 64 69 -0.11480 66 70 -0.14830 67 71 0.10188 67 72 -0.23274 68 71 0.42202 68 72 -0.25878 68 73 0.30817 68 75 -0.11008 9 Singlet-A 5.8539 211.80 0.0006 0.000 64 69 -0.12495 64 70 0.11756 65 70 0.23807 66 70 0.49068 67 70 0.15565 67 71 0.16552 68 71 0.21843 68 72 -0.15484 68 73 -0.14679 10 Singlet-A 5.8699 211.22 0.0131 0.000 64 69 -0.14130 65 70 0.12499 66 70 0.27676 67 71 -0.28533 67 72 -0.17890 68 71 -0.18370 68 72 0.18323 68 73 0.31884 68 75 -0.24852 PT6980.300S 2024-09-18T00:02:05.000 -101.55158 -88.85722 -19.10519 -14.35641 -10.30055 -10.23866 -10.22464 -10.21624 -10.21162 -10.19367 -10.18927 -10.18755 -10.18742 -10.18171 -10.17500 -10.17097 -9.46614 -7.94377 -7.23067 -7.22101 -7.22069 -5.90745 -5.90366 -5.89795 -1.06011 -0.95484 -0.89513 -0.84944 -0.80333 -0.78527 -0.76306 -0.76265 -0.73436 -0.67612 -0.65803 -0.63807 -0.62738 -0.59094 -0.54659 -0.52056 -0.50841 -0.49821 -0.48686 -0.47020 -0.46694 -0.45031 -0.44622 -0.44047 -0.43363 -0.42631 -0.41337 -0.40786 -0.40053 -0.39467 -0.39165 -0.38169 -0.37420 -0.36937 -0.36464 -0.36097 -0.35179 -0.32693 -0.31500 -0.27326 -0.26896 -0.26457 -0.25353 -0.24090 -0.03265 -0.02647 -0.00685 -0.00313 0.00193 0.01249 0.01357 0.01825 0.02160 0.02535 0.02878 0.03662 0.03815 0.04556 0.04916 0.05394 0.05419 0.05962 0.06543 0.06789 0.07294 0.07550 0.07743 0.08153 0.08682 0.08969 0.09170 0.09351 0.10047 0.10567 0.10842 0.11470 0.11624 0.12168 0.12478 0.12754 0.13120 0.13593 0.13768 0.14664 0.14958 0.15498 0.15751 0.15904 0.16452 0.16739 0.16814 0.17101 0.17321 0.17852 0.18118 0.18666 0.19116 0.19436 0.19664 0.19944 0.19976 0.20771 0.21245 0.21513 0.21735 0.21893 0.22209 0.22348 0.22749 0.23174 0.23470 0.23651 0.23976 0.24857 0.25150 0.25285 0.26001 0.26277 0.26748 0.27106 0.27601 0.27941 0.28549 0.28903 0.29115 0.29843 0.30235 0.30861 0.31325 0.31828 0.32524 0.33113 0.33850 0.34867 0.35054 0.35739 0.36589 0.36964 0.37751 0.38169 0.38429 0.40263 0.40813 0.42433 0.43019 0.44137 0.44574 0.45612 0.46748 0.46897 0.47036 0.47902 0.49469 0.50714 0.51146 0.52475 0.53578 0.53759 0.54114 0.55040 0.55944 0.56252 0.56767 0.57006 0.58031 0.58936 0.59308 0.60224 0.61335 0.61851 0.62673 0.63100 0.63294 0.63852 0.65442 0.65660 0.66209 0.66668 0.67256 0.67539 0.68522 0.69214 0.69662 0.70380 0.71160 0.71291 0.72598 0.72802 0.73061 0.74183 0.74494 0.74694 0.75192 0.76020 0.78354 0.78845 0.80094 0.80899 0.83381 0.83888 0.84559 0.84890 0.85649 0.85885 0.85918 0.87215 0.87798 0.88317 0.89156 0.89818 0.90221 0.91190 0.91994 0.93890 0.95152 0.95515 0.97105 0.98588 0.98862 1.00660 1.01027 1.02496 1.02780 1.03804 1.05138 1.08471 1.08827 1.09210 1.11279 1.13281 1.13638 1.14741 1.16007 1.19308 1.19497 1.21485 1.23061 1.27235 1.28569 1.29710 1.30053 1.31449 1.32614 1.34078 1.36605 1.39865 1.42000 1.42532 1.44782 1.44969 1.45819 1.48556 1.49185 1.49385 1.50018 1.51127 1.52676 1.53723 1.54016 1.55197 1.56006 1.56465 1.56715 1.57652 1.58954 1.60079 1.60520 1.61754 1.62492 1.63826 1.65121 1.66860 1.67754 1.68402 1.68765 1.69155 1.70853 1.71644 1.73504 1.73856 1.75700 1.76319 1.77199 1.77498 1.78153 1.79175 1.80272 1.81928 1.83214 1.84870 1.85975 1.88010 1.88677 1.90222 1.91138 1.92448 1.92721 1.93980 1.94610 1.96001 1.97292 1.98239 1.98893 2.03890 2.04354 2.04990 2.06868 2.08238 2.09337 2.10568 2.11774 2.14456 2.16939 2.17890 2.19576 2.20001 2.21210 2.25693 2.25953 2.27244 2.27914 2.32310 2.32585 2.34186 2.34424 2.38095 2.39455 2.40106 2.40380 2.42183 2.44143 2.46056 2.48307 2.49260 2.49666 2.52562 2.53859 2.54349 2.54934 2.55837 2.59024 2.60531 2.61023 2.62088 2.63074 2.63270 2.64082 2.64820 2.66849 2.67149 2.67489 2.67874 2.70823 2.72366 2.74122 2.74410 2.75618 2.75927 2.77445 2.78928 2.80029 2.80926 2.82665 2.83456 2.85911 2.86381 2.87778 2.89458 2.90222 2.91022 2.91842 2.93276 2.94034 2.94861 2.95655 2.99781 3.08224 3.13002 3.13970 3.16808 3.22056 3.23356 3.27368 3.29057 3.34287 3.36429 3.43368 3.47174 3.48441 3.49971 3.59922 3.60931 3.66017 3.70137 3.76806 3.78480 3.79126 3.80294 3.81162 3.81483 3.82578 3.85981 3.95959 3.97464 3.99035 4.13917 4.15101 4.22694 4.23327 4.28037 4.83729 4.86729 4.90993 5.10646 5.26655 5.76975 7.99231 9.78163 17.36348 17.51112 17.55161 23.53898 23.81327 23.86832 23.88548 23.88843 23.91443 23.95489 23.96232 23.97999 24.04187 24.09400 24.17304 25.83480 26.13043 26.60041 35.53671 50.00556 189.17428 215.77256 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 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.353587 0.096542 -0.274586 0.210300 -0.225610 -0.239199 -0.462398 -0.353872 -0.419483 -0.676099 0.868197 -0.300571 -0.404090 -0.800864 -0.825171 0.986753 0.182761 0.140570 0.164733 0.151342 0.159884 0.141707 0.127066 0.160403 0.142701 0.135221 0.185369 0.196771 0.166935 0.115527 0.148087 0.147488 -0.00000 -3.5203 0.6480 1.4768 3.8721 -109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258 0.3786 3.1224 -3.5010 8.2780 -5.8860 0.4258 -111.3390 -6.3068 7.3159 3.1854 0.9262 22.1178 -7.6545 1.3742 -4.1197 7.4413 -6763.5915 -1054.8804 -942.9342 108.6982 -7.0285 23.9906 5.6817 -4.6367 -2.0866 -1263.8119 -1267.4293 -333.5271 40.4425 8.2595 -13.0591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-18T00:00:00.000 0 Electronic spectrum thiobencarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.552444 RMSD=3.638e-09 PG=C01 [X(C12H16Cl1N1O1S1)] 0 4.8775728542 -1.3193448876 -1.089739437 0 -1.2138490345 0.9680392466 1.4558265341 0 -1.8035495533 0.9860287706 -1.1529678626 0 -3.1301879796 -0.3716165411 0.101879629 0 -3.8924474871 -0.7853240711 -1.0860108106 0 -3.5194701659 -0.9454135356 1.3932978701 0 -2.1146301108 0.5128594827 -0.0730218737 0 -5.0659960575 0.1497238753 -1.3792314582 0 -2.8259149613 -2.2765726875 1.6883922875 0 0.1275195796 1.9849522226 0.6939391989 0 1.3114280893 1.173459314 0.2449298261 0 1.3779161284 0.6662029894 -1.0573753478 0 2.36227795 0.9000697295 1.1258999456 0 2.4663306765 -0.0974247765 -1.4709979574 0 3.4575051111 0.1385818007 0.7274986748 0 3.4969604106 -0.3551431874 -0.5725892106 0 -3.2092155012 -0.8124926878 -1.9348487976 0 -4.2423435342 -1.8056438684 -0.9082422804 0 -3.3169540152 -0.222433464 2.1856831547 0 -4.6055766979 -1.0733266636 1.3738802957 0 -4.6996198578 1.1570766209 -1.5856812124 0 -5.6240026658 -0.2008756235 -2.2520210235 0 -5.7556401191 0.1971349065 -0.5317032482 0 -1.7443325016 -2.1387582708 1.7422772665 0 -3.1715406146 -2.6823002999 2.6432773369 0 -3.0414009041 -3.0121423991 0.9089673748 0 0.4041762328 2.6924906408 1.4769735183 0 -0.3278396618 2.5302476455 -0.1313852381 0 0.5622108468 0.8602817614 -1.7426557393 0 2.3284098437 1.2848447751 2.140019835 0 2.5164791228 -0.4876920811 -2.4795526444 0 4.2699595197 -0.0679635548 1.4123459044 Gaussian 16 18-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H16ClNOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8776,-1.3193,-1.0897;-1.2138,.968,1.4558;-1.8035,.986,-1.153;-3.1302,-.3716,.1019;-3.8924,-.7853,-1.086;-3.5195,-.9454,1.3933;-2.1146,.5129,-.073;-5.066,.1497,-1.3792;-2.8259,-2.2766,1.6884;.1275,1.985,.6939;1.3114,1.1735,.2449;1.3779,.6662,-1.0574;2.3623,.9001,1.1259;2.4663,-.0974,-1.471;3.4575,.1386,.7275;3.497,-.3551,-.5726;-3.2092,-.8125,-1.9348;-4.2423,-1.8056,-.9082;-3.317,-.2224,2.1857;-4.6056,-1.0733,1.3739;-4.6996,1.1571,-1.5857;-5.624,-.2009,-2.252;-5.7556,.1971,-.5317;-1.7443,-2.1388,1.7423;-3.1715,-2.6823,2.6433;-3.0414,-3.0121,.909;.4042,2.6925,1.477;-.3278,2.5302,-.1314;.5622,.8603,-1.7427;2.3284,1.2848,2.14;2.5165,-.4877,-2.4796;4.27,-.068,1.4123; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiobencarb CONF4 gas 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 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 880 A 784 A 784 1135 880 68 68 1292.3647321904 32 32 32 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 -0.0319302244 0.000000 6.986949 0.000000 7.067966 2.674674 0.000000 8.151219 2.701889 2.275481 0.000000 8.786265 4.087800 2.739648 1.470808 0.000000 8.764453 2.996848 3.627440 1.465791 2.512312 0.000000 7.299424 1.831931 1.219403 1.358030 2.423234 2.500046 0.000000 10.055672 4.852446 3.375523 2.492557 1.528892 3.358271 3.247863 0.000000 8.244879 3.630475 4.445574 2.497691 3.325451 1.529733 3.374824 4.507238 0.000000 6.054989 1.847662 2.852708 4.064063 5.196421 4.730400 2.789717 5.885466 5.279423 0.000000 4.551132 2.808112 3.419405 4.704857 5.717391 5.398699 3.503621 6.660141 5.577088 1.503918 0.000000 4.023810 3.622780 3.198930 4.769061 5.466670 5.708546 3.631851 6.472584 5.819911 2.523825 1.399188 0.000000 4.020145 3.591957 4.749184 5.730007 6.845049 6.170273 4.650812 7.875148 6.109403 2.521449 1.398262 2.406315 0.000000 2.729933 4.821332 4.416661 5.819806 6.407455 6.689775 4.828249 7.536939 6.537453 3.807005 2.427623 1.392429 2.783828 0.000000 2.728461 4.800001 5.650931 6.636972 7.626547 7.092004 5.641773 8.780006 6.799828 3.807757 2.430944 2.790851 1.392160 2.423121 0.000000 1.761596 5.296887 5.498271 6.661402 7.419704 7.310501 5.700258 8.615671 6.984460 4.293399 2.789537 2.401773 2.397484 1.391314 1.391240 0.000000 8.146610 4.318386 2.412864 2.085397 1.089986 3.345218 2.533984 2.163840 3.926618 5.086258 5.397375 4.898804 6.583509 5.739190 7.241395 6.858405 0.000000 9.134676 4.738557 3.714975 2.076938 1.093198 2.561177 3.255797 2.173407 2.995088 6.002608 6.406968 6.141627 7.421566 6.945575 8.108226 7.881208 1.762845 0.000000 8.892799 2.524474 3.859710 2.097469 3.369276 1.091599 2.662327 3.988266 2.169771 4.354567 5.209315 5.774851 5.885306 6.843488 6.939015 7.352218 4.163960 3.596564 0.000000 9.801024 3.959508 4.298519 2.070545 2.577317 1.093785 3.288514 3.047534 2.171155 5.676054 6.429115 6.688733 7.246157 7.684894 8.179231 8.363949 3.600770 2.424110 1.744589 0.000000 9.904607 4.630022 2.933210 2.765480 2.161971 3.832432 3.063548 1.091610 5.101007 5.402159 6.283638 6.120172 7.568958 7.275835 8.539720 8.396255 2.494479 3.073392 4.247117 3.707094 0.000000 10.624733 5.879111 4.148798 3.433528 2.167820 4.274546 4.192034 1.093642 5.259721 6.821769 7.498250 7.155828 8.740887 8.128603 9.563815 9.275573 2.511149 2.507988 5.001615 3.865944 1.772717 0.000000 10.755293 5.017214 4.077664 2.760055 2.178065 3.164096 3.683344 1.093691 4.430727 6.269773 7.176338 7.168262 8.315188 8.280691 9.298982 9.269159 3.077734 2.538301 3.675244 2.562805 1.774130 1.770659 0.000000 7.248544 3.164752 4.260310 2.781059 3.800710 2.167250 3.234735 5.100433 1.091658 4.648422 4.748737 5.045225 5.145741 5.676431 5.768463 6.000920 4.174460 3.657359 2.518342 3.075318 5.538191 5.895901 5.168943 0.000000 8.976708 4.309011 5.453395 3.435065 4.245682 2.168013 4.324857 5.271613 1.093562 6.038788 6.380906 6.753137 6.764537 7.442744 7.454652 7.760565 4.945386 3.811619 2.506289 2.501325 5.912692 6.011321 5.004919 1.773179 0.000000 8.340895 4.413711 4.665750 2.762544 3.108527 2.175889 3.774764 4.396844 1.093161 5.921085 6.075140 6.076767 6.674744 6.670451 7.224664 7.211437 3.599154 2.490011 3.080326 2.534126 5.133746 4.956299 4.443207 1.771889 1.770187 0.000000 6.534074 2.364780 3.834404 4.875589 6.093034 5.351294 3.673917 6.674306 5.930411 1.091005 2.156037 3.387763 2.677721 4.552653 4.050553 4.801468 6.081286 6.892939 4.779735 6.268144 6.147039 7.656103 6.942976 5.294095 6.560060 6.688608 0.000000 6.544778 2.396821 2.367691 4.040840 4.960923 4.958970 2.695530 5.447398 5.714673 1.088972 2.160946 2.691045 3.387474 4.062833 4.559230 4.811365 4.767465 5.892945 4.677699 5.792289 4.807602 6.324988 5.921544 5.226536 6.554086 6.258102 1.774539 0.000000 4.878465 3.660094 2.441386 4.307400 4.794078 5.454802 3.173934 5.684513 5.752508 2.718609 2.147068 1.082890 3.386803 2.148644 3.873660 3.385125 4.130226 5.557621 5.626014 6.337008 5.272532 6.297201 6.466948 5.143845 6.762189 5.917161 3.707826 2.485391 0.000000 4.869433 3.621613 5.292083 6.057571 7.306979 6.303122 5.023357 8.267458 6.281300 2.724925 2.153607 3.392564 1.085190 3.868997 2.141026 3.378360 7.188092 7.875139 5.843296 7.363974 7.955525 9.205338 8.583302 5.335399 6.800071 6.986734 2.474626 3.710252 4.286593 0.000000 2.863213 5.614420 4.753349 6.209840 6.565431 7.186179 5.314101 7.688364 7.008069 4.678905 3.410920 2.156476 3.866387 1.082592 3.400430 2.148353 5.760710 7.063122 7.474204 8.118842 7.454955 8.148710 8.525905 6.221285 7.963244 6.981758 5.498135 4.765711 2.485803 4.951536 0.000000 2.862792 5.580981 6.676769 7.521417 8.566287 7.838718 6.580779 9.746813 7.436773 4.678716 3.414220 3.873298 2.158330 3.401120 1.082478 2.149411 8.227764 8.992439 7.627789 8.932378 9.536364 10.551575 10.215784 6.369361 7.982849 7.897947 4.750638 5.502142 4.956115 2.475725 4.289259 0.000000 C12H16ClNOS 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 0 0 0 0 0 0 0 0 0 0 0 0 241.65249999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;3;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1052,-1.3133,.6021;-1.1943,1.6612,.0672;-1.5735,-.4422,-1.5408;-2.9819,-.3571,.2444;-3.6422,-1.6039,-.1709;-3.4671,.2957,1.4639;-1.965,.1087,-.5258;-4.7984,-1.3554,-1.1399;-2.7853,-.224,2.7308;.1929,1.7633,-1.149;1.4174,1.0003,-.7249;1.5933,-.3358,-1.1015;2.3973,1.6091,.0653;2.7193,-1.0486,-.698;3.5289,.9102,.4764;3.6775,-.4178,.0893;-2.893,-2.2468,-.6329;-3.9943,-2.1026,.7359;-3.3363,1.3755,1.3722;-4.5468,.1268,1.5109;-4.4273,-.8862,-2.0531;-5.281,-2.2995,-1.4078;-5.5541,-.7018,-.6951;-1.713,-.0221,2.6964;-3.2019,.2658,3.6154;-2.9299,-1.302,2.8398;.3984,2.8316,-1.2311;-.2008,1.4044,-2.0989;.833,-.8205,-1.7012;2.2783,2.6446,.3674;2.8542,-2.0818,-.9918;4.2861,1.3868,1.0857; 0.7881569 0.1782740 0.1736389 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= 784 RedAO= T EigKep= 1.05D-06 NBF= 784 NBsUse= 784 1.00D-06 EigRej= -1.00D+00 NBFU= 784 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= 867 867 867 867 867 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1455.55673234652 -1455.60367184152 -0.046939494999 -1455.60345607407 0.000215767454 -1455.60400176674 -0.000545692671 -1455.60401431389 -0.000012547153 -1455.60402075816 -0.000006444268 -1455.60402161640 -0.000000858239 -1455.60402163800 -0.000000021605 -1455.60402165214 -0.000000014139 -1455.60402165258 -0.000000000432 -1455.60402165278 -0.000000000205 -1455.60402165278 -0.000000000003 -1455.60402165 12 1.451030532928e+03 -6.014178903716e+03 1.815211547169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323056764 LenY= 11322281484 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. PT6034.200S 2024-09-18T00:14:43.000 -101.54974 -88.85674 -19.10374 -14.35501 -10.29715 -10.23676 -10.22257 -10.21427 -10.20930 -10.19255 -10.18763 -10.18606 -10.18581 -10.18027 -10.17355 -10.16953 -9.46443 -7.94221 -7.22823 -7.21969 -7.21935 -5.90553 -5.90214 -5.89716 -1.05572 -0.95201 -0.89248 -0.84708 -0.80081 -0.78379 -0.76130 -0.76088 -0.73233 -0.67422 -0.65666 -0.63632 -0.62563 -0.58930 -0.54509 -0.51877 -0.50683 -0.49673 -0.48517 -0.46882 -0.46571 -0.44899 -0.44498 -0.43902 -0.43187 -0.42485 -0.41239 -0.40694 -0.39963 -0.39388 -0.39081 -0.38083 -0.37308 -0.36803 -0.36347 -0.36009 -0.35068 -0.32651 -0.31425 -0.27224 -0.26863 -0.26423 -0.25312 -0.24054 -0.03346 -0.02739 -0.00769 -0.00456 0.00031 0.01123 0.01206 0.01732 0.01983 0.02381 0.02656 0.03497 0.03572 0.04334 0.04704 0.05190 0.05249 0.05788 0.06357 0.06529 0.07117 0.07344 0.07563 0.07973 0.08498 0.08739 0.08930 0.09168 0.09833 0.10288 0.10640 0.11184 0.11281 0.11809 0.12135 0.12451 0.12781 0.13336 0.13513 0.14353 0.14562 0.15175 0.15362 0.15460 0.15940 0.16214 0.16356 0.16695 0.16960 0.17370 0.17500 0.18105 0.18445 0.18820 0.19068 0.19154 0.19344 0.20141 0.20408 0.20612 0.20917 0.21018 0.21327 0.21578 0.21859 0.22450 0.22666 0.22752 0.23356 0.23607 0.23989 0.24584 0.25111 0.25316 0.25681 0.25769 0.26131 0.26650 0.27097 0.27328 0.27644 0.28093 0.28277 0.28626 0.29588 0.30071 0.30519 0.30731 0.31227 0.31447 0.31849 0.32356 0.32694 0.32834 0.33379 0.33738 0.34041 0.34293 0.35228 0.35488 0.35758 0.35998 0.36760 0.37574 0.38341 0.38384 0.38764 0.39261 0.39791 0.40212 0.40428 0.40761 0.41406 0.42197 0.42798 0.43446 0.43789 0.44072 0.44527 0.44848 0.45526 0.46172 0.46540 0.47054 0.47563 0.47854 0.48670 0.49125 0.49479 0.49955 0.50375 0.50640 0.51561 0.52899 0.53224 0.53576 0.54098 0.54628 0.54965 0.55197 0.56263 0.56515 0.56639 0.57096 0.57716 0.58205 0.58377 0.58563 0.59373 0.59846 0.60146 0.60547 0.61155 0.61459 0.62176 0.62495 0.62766 0.62896 0.63532 0.64657 0.64804 0.65196 0.65624 0.65771 0.66449 0.66845 0.67233 0.67627 0.68938 0.69172 0.69737 0.70151 0.70477 0.71442 0.71751 0.72052 0.72268 0.72741 0.73088 0.73753 0.74895 0.75389 0.75566 0.76850 0.77025 0.77396 0.78309 0.78566 0.79519 0.80432 0.81361 0.82634 0.83481 0.83883 0.84167 0.84864 0.85233 0.86303 0.87067 0.88376 0.88625 0.89784 0.90727 0.91537 0.91842 0.92194 0.93986 0.94739 0.95291 0.95692 0.96894 0.97215 0.98475 0.99017 0.99701 1.00618 1.01056 1.01708 1.03256 1.04185 1.04492 1.05036 1.05705 1.06708 1.07728 1.07910 1.08742 1.09198 1.09682 1.10460 1.10668 1.11155 1.11513 1.12279 1.12649 1.13793 1.14074 1.14405 1.15021 1.16044 1.16682 1.16786 1.17178 1.17468 1.17753 1.18753 1.18963 1.19695 1.20029 1.20188 1.20724 1.21074 1.21960 1.22808 1.23506 1.23839 1.24512 1.24873 1.25535 1.26132 1.27186 1.27669 1.27962 1.28441 1.28710 1.28985 1.29997 1.30995 1.31836 1.32448 1.33003 1.33151 1.33514 1.34020 1.34324 1.34759 1.35132 1.35845 1.36300 1.36467 1.37070 1.37221 1.38140 1.39641 1.39887 1.40665 1.41229 1.41446 1.42092 1.43082 1.44821 1.45163 1.46129 1.46298 1.46756 1.47722 1.49016 1.50017 1.50633 1.51177 1.52233 1.52433 1.53192 1.54071 1.54147 1.55271 1.56269 1.57775 1.57886 1.58820 1.60046 1.62258 1.62865 1.63796 1.65094 1.66804 1.67575 1.67831 1.68892 1.69081 1.70965 1.71679 1.72587 1.74706 1.75347 1.76434 1.78237 1.79521 1.80370 1.82375 1.82776 1.84362 1.86092 1.87027 1.88445 1.88993 1.89979 1.90770 1.91176 1.92088 1.93064 1.95239 1.95816 1.97327 1.98281 1.99314 2.00540 2.01062 2.01687 2.02205 2.03554 2.04661 2.05061 2.05607 2.05759 2.07747 2.09589 2.10071 2.11319 2.12009 2.12480 2.12854 2.13607 2.15005 2.17958 2.18709 2.19373 2.21036 2.22338 2.23094 2.24626 2.25422 2.25935 2.27710 2.28791 2.29309 2.30577 2.32908 2.33901 2.34995 2.37611 2.39145 2.39639 2.40397 2.41945 2.43609 2.50007 2.51857 2.52635 2.54661 2.55994 2.56637 2.59015 2.60497 2.61443 2.64476 2.64774 2.65360 2.66624 2.66967 2.70980 2.72355 2.73189 2.75948 2.76609 2.77696 2.78595 2.79330 2.80212 2.80650 2.81753 2.82512 2.84355 2.85991 2.86349 2.86630 2.87325 2.87960 2.88790 2.90517 2.90725 2.91361 2.92497 2.93110 2.93959 2.94569 2.95129 2.96064 2.96969 2.98464 2.99188 3.00127 3.01982 3.04234 3.06230 3.07076 3.07653 3.08652 3.08889 3.10254 3.11808 3.12001 3.12637 3.13418 3.14879 3.16718 3.16859 3.17682 3.19096 3.20353 3.21495 3.21823 3.22457 3.24208 3.24635 3.25379 3.26585 3.27443 3.28586 3.28819 3.29478 3.30540 3.31632 3.32095 3.33372 3.36761 3.37811 3.38469 3.38823 3.39143 3.40780 3.43474 3.43846 3.44237 3.44817 3.45847 3.46855 3.49864 3.51262 3.54609 3.54805 3.55807 3.56519 3.58990 3.59470 3.61139 3.61769 3.63388 3.65301 3.65946 3.66842 3.67398 3.67965 3.69128 3.72094 3.72596 3.77392 3.78090 3.79927 3.81163 3.82724 3.84095 3.84537 3.86449 3.88264 3.89744 3.92497 3.94164 3.96007 3.97725 3.98416 4.00461 4.02378 4.05286 4.07700 4.08992 4.09926 4.13294 4.15644 4.16898 4.17717 4.19049 4.20014 4.21976 4.22497 4.23276 4.25803 4.26615 4.27166 4.31189 4.31460 4.32305 4.32575 4.33129 4.33684 4.35002 4.35282 4.36069 4.37250 4.37807 4.38579 4.39987 4.41312 4.41963 4.43384 4.45020 4.47340 4.48925 4.49999 4.51134 4.52020 4.52208 4.55185 4.55421 4.56294 4.58910 4.59218 4.60458 4.62171 4.63264 4.64162 4.65934 4.67796 4.68207 4.69268 4.71054 4.72053 4.74409 4.75371 4.77856 4.78321 4.81805 4.83484 4.85969 4.89517 4.90627 4.92837 4.94493 4.96888 4.97766 5.03741 5.10354 5.15972 5.16274 5.17163 5.18070 5.19320 5.23086 5.27093 5.27484 5.31611 5.35598 5.40846 5.41215 5.43536 5.44887 5.50232 5.51261 5.54750 5.58139 5.65338 5.67272 5.73427 5.75371 5.76470 5.77810 5.79213 5.80086 5.82333 5.83947 5.86419 5.87092 5.92118 5.93090 5.95674 5.98006 6.00680 6.18063 6.31704 6.58690 6.62601 6.84546 7.08690 7.11348 7.13885 7.17191 7.17405 7.19047 7.19946 7.20104 7.21148 7.22180 7.23682 7.26968 7.29816 7.31289 7.34211 7.35118 7.36754 7.38048 7.38839 7.39148 7.42449 7.43681 7.44823 7.45128 7.47184 7.52973 7.56627 7.59772 7.62569 7.64002 7.67686 7.69373 7.72576 7.76230 7.84070 7.86025 7.88446 7.89048 7.90320 7.92222 7.93063 7.94105 7.94627 7.95067 7.97766 8.07490 8.09819 8.19169 8.23915 8.26321 8.27457 8.28251 8.29386 8.31222 8.32607 8.39363 8.42548 8.45182 8.53204 8.62446 9.37479 10.03286 10.57754 10.63673 10.88629 11.19970 11.37444 14.44956 14.50315 14.69741 14.82478 15.08352 17.51876 17.95951 18.04100 23.94512 24.27038 24.30422 24.37165 24.47195 24.48713 24.95315 24.96485 25.11008 25.35781 25.40699 25.78765 26.04452 27.08068 28.10271 36.12636 50.45997 189.58906 216.04070 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 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.300921 -0.412368 -0.655917 -0.273574 -0.025693 -0.206813 0.500237 -0.365019 -0.369530 -0.641628 1.454818 -0.333057 -0.305515 -1.012511 -0.925673 1.408928 0.167576 0.142868 0.176934 0.143533 0.167041 0.142386 0.133137 0.174912 0.144488 0.137960 0.151142 0.196020 0.164815 0.124725 0.148865 0.147835 -0.00000 -3.4875 0.6594 1.4569 3.8367 -109.0418 -106.1924 -112.5504 8.0883 -5.8691 0.3777 0.2197 3.0691 -3.2889 8.0883 -5.8691 0.3777 -109.9675 -6.0842 6.8784 2.7967 1.2874 20.8153 -7.3466 1.3364 -4.0736 7.2070 -6755.7331 -1054.4106 -941.3503 106.3816 -8.6356 21.0713 5.0244 -3.6672 -2.2844 -1263.6662 -1264.8143 -333.0071 39.3305 7.9353 -12.9186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-18T00:00:00.000 0 Single Point thiobencarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.6040217 RMSD=7.535e-09 Dipole=-1.3265792,-0.2861575,0.6609017 Quadrupole=0.6663538,-1.146472,0.4801182,7.244832,2.2012851,1.599872 PG=C01 [X(C12H16Cl1N1O1S1)] 0 4.8775728542 -1.3193448876 -1.089739437 0 -1.2138490345 0.9680392466 1.4558265341 0 -1.8035495533 0.9860287706 -1.1529678626 0 -3.1301879796 -0.3716165411 0.101879629 0 -3.8924474871 -0.7853240711 -1.0860108106 0 -3.5194701659 -0.9454135356 1.3932978701 0 -2.1146301108 0.5128594827 -0.0730218737 0 -5.0659960575 0.1497238753 -1.3792314582 0 -2.8259149613 -2.2765726875 1.6883922875 0 0.1275195796 1.9849522226 0.6939391989 0 1.3114280893 1.173459314 0.2449298261 0 1.3779161284 0.6662029894 -1.0573753478 0 2.36227795 0.9000697295 1.1258999456 0 2.4663306765 -0.0974247765 -1.4709979574 0 3.4575051111 0.1385818007 0.7274986748 0 3.4969604106 -0.3551431874 -0.5725892106 0 -3.2092155012 -0.8124926878 -1.9348487976 0 -4.2423435342 -1.8056438684 -0.9082422804 0 -3.3169540152 -0.222433464 2.1856831547 0 -4.6055766979 -1.0733266636 1.3738802957 0 -4.6996198578 1.1570766209 -1.5856812124 0 -5.6240026658 -0.2008756235 -2.2520210235 0 -5.7556401191 0.1971349065 -0.5317032482 0 -1.7443325016 -2.1387582708 1.7422772665 0 -3.1715406146 -2.6823002999 2.6432773369 0 -3.0414009041 -3.0121423991 0.9089673748 0 0.4041762328 2.6924906408 1.4769735183 0 -0.3278396618 2.5302476455 -0.1313852381 0 0.5622108468 0.8602817614 -1.7426557393 0 2.3284098437 1.2848447751 2.140019835 0 2.5164791228 -0.4876920811 -2.4795526444 0 4.2699595197 -0.0679635548 1.4123459044