Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Dimethoate CONF61 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO3PS2)] C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 217.1621609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6464,.4185,1.4004;-2.4895,1.3484,1.1286;-1.2071,.0684,.5036;-.9445,-.0328,-1.0691;-1.5178,-1.484,.7301;2.2544,-1.537,-1.611;2.2328,.6821,-1.2297;1.6702,-.8473,.5819;2.053,-.5855,-.8626;-.9776,1.1485,-1.8811;-1.8022,-1.9639,2.0486;2.5503,1.0504,-2.5901;2.587,-.8995,1.1753;1.1919,-1.8224,.654;1.9768,1.4184,-.5911;-.5961,.8602,-2.8565;-.3537,1.9448,-1.4746;-1.9993,1.5114,-1.984;-2.6595,-1.4451,2.4781;-.9408,-1.8454,2.7071;-2.0335,-3.0208,1.9513;2.4608,2.1282,-2.6837;1.8678,.5888,-3.303;3.5691,.7702,-2.8575; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489039/Gau-2926452.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489039/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dimethoate CONF61 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0886 1.8222 1.9166 1.5977 1.5992 1.4338 1.4316 1.2272 1.3318 1.4447 1.0077 1.5171 1.0933 1.0884 1.0863 1.0903 1.0892 1.0902 1.0907 1.0862 1.0855 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 100.9094 109.9839 106.701 105.9238 118.245 118.1699 96.3107 120.1036 119.6332 122.1264 119.1098 117.7956 116.7146 105.0992 110.2246 108.2639 109.1828 106.8418 123.214 119.2204 117.4349 106.3692 112.1684 110.4643 109.132 109.4516 109.1893 111.0682 111.2672 106.6167 109.3553 109.3195 109.1487 108.4286 111.7443 111.774 108.2141 108.1284 108.4282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -177.1179 -47.7092 54.1169 74.054 -166.0006 -51.216 -88.7105 35.7761 162.5437 69.0695 -54.7055 178.473 169.8458 50.6011 -71.4642 57.8966 -64.1807 176.9058 6.5224 -177.6713 175.0119 -9.1818 169.2985 50.1155 -71.6063 0.6649 -118.5181 119.7601 -151.5249 32.495 90.2344 -85.7457 -25.7325 158.2875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 570 372 1170.8472078406 24 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= 360 RedAO= T EigKep= 1.58D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00147 0.00388 0.00777 0.01050 0.01476 0.01944 0.02073 0.02999 0.03779 0.04915 0.06178 0.07080 0.07521 0.07758 0.10198 0.10303 0.10730 0.10802 0.12288 0.12562 0.13400 0.13912 0.14810 0.15526 0.15743 0.15973 0.15985 0.15996 0.16018 0.16051 0.16110 0.16252 0.17077 0.19993 0.21320 0.22126 0.22498 0.24407 0.24669 0.24836 0.25784 0.27384 0.28510 0.32031 0.34617 0.34714 0.34774 0.34816 0.34865 0.34910 0.35017 0.35200 0.35248 0.35334 0.35369 0.37760 0.39486 0.40635 0.43179 0.46527 0.50536 0.51708 0.58711 0.71345 0.90863 -6.79894210e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.02043 3.49363 3.68090 3.04392 3.04389 2.74850 2.74784 2.34530 2.52765 2.75633 1.90996 2.88034 2.06566 2.05656 2.05419 2.06189 2.06011 2.06149 2.06296 2.05481 2.05649 2.06459 2.06251 1.74405 1.93635 1.85902 1.84783 2.05844 2.06563 1.66672 2.11940 2.11794 2.12356 2.06469 2.06081 2.05557 1.82552 1.90861 1.89083 1.88874 1.88819 2.14523 2.07049 2.06581 1.83962 1.93595 1.91643 1.91841 1.92720 1.92470 1.92208 1.92701 1.84005 1.92745 1.92486 1.92069 1.89227 1.93383 1.93158 1.90592 1.90309 1.89680 3.07071 -0.95139 0.80870 1.24692 -2.93660 -0.91767 -1.47330 0.71534 2.91851 1.20053 -0.98377 3.10153 3.00381 0.92824 -1.20352 1.09669 -1.03639 -3.11025 0.14243 -3.06203 3.00094 -0.20352 3.05370 0.96240 -1.14299 0.19459 -1.89671 2.28108 -2.62099 0.58073 1.59691 -1.48455 -0.44650 2.75523 -0.00003 0.00001 0.00002 0.00000 0.00002 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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -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 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00011 0.00010 0.00011 0.00007 0.00005 0.00007 -0.00011 -0.00012 -0.00013 -0.00045 -0.00045 -0.00044 -0.00024 -0.00024 -0.00024 -0.00040 -0.00041 -0.00041 0.00005 0.00000 -0.00015 -0.00020 0.00016 0.00014 0.00015 0.00036 0.00034 0.00035 -0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00010 0.00003 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00000 0.00003 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00004 -0.00007 -0.00009 -0.00007 0.00003 0.00001 -0.00002 -0.00013 -0.00013 -0.00012 0.00012 0.00014 0.00013 -0.00010 -0.00011 -0.00011 -0.00012 -0.00011 0.00008 0.00008 0.00003 0.00003 0.00003 -0.00017 -0.00017 -0.00017 0.00009 0.00009 0.00015 0.00014 0.00007 0.00007 -0.00013 0.00002 0.00005 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00002 0.00007 -0.00000 -0.00003 -0.00001 -0.00004 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00005 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00015 0.00013 0.00015 -0.00000 -0.00004 -0.00000 -0.00007 -0.00011 -0.00015 -0.00058 -0.00058 -0.00056 -0.00012 -0.00010 -0.00012 -0.00051 -0.00052 -0.00052 -0.00006 -0.00011 -0.00007 -0.00011 0.00018 0.00017 0.00018 0.00019 0.00017 0.00018 0.00005 0.00010 0.00012 0.00016 0.00005 0.00009 4.02030 3.49365 3.68096 3.04393 3.04393 2.74853 2.74783 2.34528 2.52766 2.75634 1.90996 2.88035 2.06566 2.05655 2.05419 2.06189 2.06011 2.06149 2.06296 2.05481 2.05649 2.06459 2.06251 1.74407 1.93632 1.85903 1.84790 2.05844 2.06561 1.66671 2.11936 2.11793 2.12354 2.06469 2.06083 2.05553 1.82548 1.90862 1.89084 1.88876 1.88823 2.14523 2.07050 2.06579 1.83961 1.93594 1.91642 1.91840 1.92722 1.92472 1.92211 1.92701 1.84006 1.92745 1.92484 1.92069 1.89228 1.93384 1.93157 1.90592 1.90309 1.89680 3.07086 -0.95125 0.80885 1.24691 -2.93664 -0.91768 -1.47338 0.71523 2.91836 1.19994 -0.98435 3.10098 3.00369 0.92814 -1.20364 1.09618 -1.03691 -3.11077 0.14237 -3.06214 3.00088 -0.20364 3.05389 0.96257 -1.14281 0.19478 -1.89654 2.28127 -2.62094 0.58083 1.59702 -1.48439 -0.44645 2.75532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001645 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.970795e-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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1275 1.8487 1.9479 1.6108 1.6108 1.4544 1.4541 1.2411 1.3376 1.4586 1.0107 1.5242 1.0931 1.0883 1.087 1.0911 1.0902 1.0909 1.0917 1.0874 1.0882 1.0925 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9266 110.9448 106.5139 105.8726 117.9399 118.3521 95.4962 121.4326 121.3488 121.671 118.298 118.076 117.7752 104.5944 109.3556 108.3368 108.2171 108.1851 122.9126 118.6302 118.3619 105.4025 110.9218 109.8036 109.9166 110.4206 110.277 110.1274 110.4096 105.4271 110.4346 110.2866 110.0473 108.4192 110.8004 110.6716 109.2013 109.039 108.6788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 175.9389 -54.5105 46.3349 71.4431 -168.2547 -52.5789 -84.414 40.9861 167.2185 68.7851 -56.3656 177.7047 172.1055 53.1844 -68.9567 62.8355 -59.3809 -178.2041 8.1608 -175.4415 171.9412 -11.6611 174.9644 55.1414 -65.4886 11.1494 -108.6736 130.6964 -150.1719 33.2733 91.4961 -85.0587 -25.5823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275705634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6464,.4186,1.4004;-2.4895,1.3484,1.1286;-1.2071,.0684,.5036;-.9445,-.0328,-1.0691;-1.5179,-1.484,.7301;2.2544,-1.537,-1.611;2.2328,.6821,-1.2297;1.6702,-.8473,.5819;2.053,-.5855,-.8626;-.9776,1.1485,-1.8811;-1.8022,-1.9639,2.0486;2.5503,1.0504,-2.5901;2.587,-.8995,1.1753;1.1919,-1.8224,.654;1.9768,1.4184,-.5911;-.5961,.8602,-2.8565;-.3537,1.9448,-1.4745;-1.9993,1.5114,-1.984;-2.6595,-1.4451,2.4781;-.9409,-1.8454,2.7071;-2.0335,-3.0207,1.9513;2.4608,2.1282,-2.6837;1.8678,.5888,-3.303;3.5691,.7702,-2.8575; 0.000000 3.282081 0.000000 2.088638 1.916626 0.000000 2.972023 3.020648 1.597678 0.000000 2.958523 3.020777 1.599248 2.381570 0.000000 3.934240 6.191541 4.362450 3.576240 4.439976 0.000000 3.082725 5.320249 3.900520 3.260696 4.753956 2.251794 0.000000 1.822224 4.735254 3.020516 3.197777 3.254359 2.371841 2.436676 0.000000 2.847411 5.323446 3.594832 3.055077 4.011913 1.227244 1.331841 1.517125 0.000000 3.733403 3.374068 2.627989 1.433810 3.747037 4.210758 3.308823 4.130387 3.637104 0.000000 3.477365 3.505727 2.621305 3.766285 1.431628 5.480016 5.833497 3.931346 5.023759 5.080323 0.000000 4.466305 6.270334 4.965273 3.962407 5.830687 2.782261 1.444706 3.799633 2.430521 3.599779 7.039027 0.000000 2.356657 5.552068 3.972807 4.273160 4.170051 2.877557 2.900150 1.093334 2.129957 5.122688 4.600044 4.240457 0.000000 2.424128 4.881745 3.058243 3.276564 2.731877 2.517980 3.302104 1.088406 2.138092 4.467565 3.306017 4.541115 1.752016 0.000000 2.595303 4.786417 3.627466 3.296748 4.730976 3.138791 1.007693 2.569711 2.023625 3.235033 5.717432 2.111960 2.977460 3.559328 0.000000 4.456469 4.438961 3.505835 2.028226 4.382781 3.927289 3.268211 4.458065 3.617153 1.086276 5.787092 3.163459 5.429946 4.766208 3.473307 0.000000 3.405099 3.419605 2.857009 2.103382 4.239376 4.352448 2.888621 4.015062 3.545273 1.090269 5.457910 3.236933 4.874342 4.594650 2.547299 1.773416 0.000000 4.432623 3.155197 2.982972 2.081836 4.070676 5.246519 4.378067 5.060867 4.698501 1.089154 5.327138 4.612946 6.068582 5.315694 4.214083 1.776016 1.776391 0.000000 3.945099 3.107060 2.880734 4.185508 2.088128 6.393378 6.496710 4.764361 5.840155 5.344019 1.090220 7.684820 5.433269 4.278216 6.254211 6.166871 5.694895 5.393257 0.000000 3.058136 3.884550 2.930605 4.188658 2.090892 5.380541 5.653152 3.511420 4.826324 5.478678 1.090668 6.973778 3.960624 2.960490 5.481138 6.196166 5.674148 5.864658 1.779412 0.000000 4.394783 4.469226 3.510149 4.385940 2.029472 5.768620 6.483117 4.507353 5.527057 5.760608 1.086196 7.629515 5.142994 3.677285 6.500175 6.343711 6.262154 6.002305 1.775372 1.773860 0.000000 4.784781 6.296578 5.277830 4.344295 6.366427 3.824520 2.063271 4.488008 3.293358 3.664227 7.570520 1.085531 4.906544 5.325071 2.262041 3.314024 3.068730 4.556648 8.101233 7.511343 8.257893 0.000000 4.862375 6.261154 4.921027 3.644980 5.659081 2.744378 2.107310 4.146547 2.714556 3.229723 6.973158 1.089605 4.773634 4.682750 2.838097 2.518718 3.180725 4.188734 7.619355 7.066456 7.473713 1.762108 0.000000 5.176412 7.275285 5.882367 4.920990 6.620392 2.933541 2.107919 4.248702 2.848827 4.665715 7.771493 1.089928 4.473898 4.970177 2.844682 4.166243 4.322112 5.685068 8.495404 7.625307 8.299683 1.761417 1.768054 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1974,-.7257,1.4274;-2.5863,1.3648,.5938;-1.2208,.2273,-.1239;-.1129,.8811,-1.0713;-1.6579,-.9301,-1.1373;2.7716,-1.2326,-1.1036;2.6124,.2337,.5979;1.0665,-1.6468,.4921;2.2125,-.8375,-.0851;.3627,2.2087,-.8118;-2.6587,-1.875,-.7435;3.6605,1.1041,.1173;1.4796,-2.3663,1.2042;.5994,-2.2236,-.304;2.0635,.5479,1.3824;1.2217,2.3583,-1.4597;.6707,2.3398,.2258;-.4054,2.9422,-1.0527;-3.5897,-1.3728,-.4797;-2.3223,-2.4792,.0999;-2.8292,-2.5217,-1.5994;3.677,1.9957,.7363;3.4903,1.4093,-.9148;4.6399,.63,.1793; 1.0016102 0.4606838 0.3999628 -88.87075 -88.81992 -77.19742 -19.17261 -19.17235 -19.10662 -14.34658 -10.28745 -10.22476 -10.22469 -10.21729 -10.19474 -7.95832 -7.90885 -6.68137 -5.92188 -5.91813 -5.91245 -5.87296 -5.86559 -5.86536 -4.84328 -4.84303 -4.84141 -1.10296 -1.06103 -1.05917 -0.93943 -0.82589 -0.77576 -0.72761 -0.71824 -0.69819 -0.67483 -0.59643 -0.57834 -0.53237 -0.52736 -0.50666 -0.49546 -0.47827 -0.47354 -0.46291 -0.45165 -0.45048 -0.43610 -0.42231 -0.40214 -0.39477 -0.38223 -0.37665 -0.36671 -0.35141 -0.32789 -0.31563 -0.29766 -0.27781 -0.27350 -0.26214 -0.25623 -0.01559 -0.00888 0.00382 0.00669 0.00960 0.01706 0.02246 0.02562 0.03619 0.03958 0.04686 0.04886 0.05293 0.06097 0.06748 0.07180 0.07415 0.08071 0.08259 0.08994 0.09376 0.09506 0.09690 0.10410 0.10909 0.11165 0.11615 0.12080 0.12436 0.13039 0.13819 0.14456 0.14621 0.15537 0.15892 0.16263 0.16789 0.17576 0.18008 0.18234 0.18957 0.20043 0.20161 0.20559 0.21237 0.21812 0.22551 0.22926 0.23522 0.24095 0.24166 0.24494 0.25791 0.26191 0.26604 0.27474 0.27845 0.28726 0.28931 0.29190 0.29474 0.30581 0.31338 0.32139 0.32686 0.32992 0.33645 0.33951 0.34589 0.35041 0.35472 0.35899 0.37025 0.37441 0.38183 0.38622 0.39894 0.42134 0.43160 0.44273 0.45114 0.45798 0.46933 0.48213 0.49050 0.51568 0.52571 0.53439 0.55369 0.55739 0.56861 0.57893 0.59367 0.60691 0.61341 0.62417 0.63675 0.64162 0.65191 0.65903 0.66814 0.67614 0.69373 0.69936 0.70804 0.71722 0.72620 0.73809 0.74785 0.75248 0.76036 0.77230 0.79098 0.80492 0.83369 0.83718 0.84149 0.85724 0.86861 0.87773 0.87975 0.89193 0.90494 0.92369 0.93120 0.94894 0.95736 0.98458 0.99841 1.00971 1.04198 1.04764 1.06962 1.08464 1.10052 1.11577 1.12361 1.13329 1.16086 1.17414 1.19476 1.19968 1.20852 1.22902 1.26439 1.27829 1.28533 1.31191 1.32053 1.35348 1.37148 1.38531 1.42252 1.45134 1.45495 1.47125 1.49917 1.53199 1.54158 1.54828 1.55345 1.56224 1.57574 1.58258 1.59440 1.60011 1.62882 1.64088 1.65003 1.65469 1.67159 1.67423 1.68568 1.69673 1.70382 1.71247 1.71874 1.72298 1.75018 1.75740 1.76639 1.79212 1.80210 1.81523 1.82728 1.86817 1.90182 1.91150 1.92642 1.93661 1.95637 1.96761 1.99167 2.03049 2.06438 2.06981 2.08885 2.11523 2.13626 2.14222 2.16042 2.17703 2.19524 2.23125 2.24237 2.30495 2.37120 2.44360 2.44597 2.45194 2.48587 2.49491 2.50003 2.50777 2.51509 2.52436 2.53657 2.55477 2.56718 2.58585 2.59398 2.59969 2.63107 2.65102 2.67132 2.71772 2.73609 2.79642 2.81201 2.82083 2.84366 2.86692 2.88421 2.90490 2.92384 2.92988 2.94389 2.98604 2.99613 3.01505 3.03752 3.05489 3.07412 3.10405 3.13130 3.18509 3.27642 3.31522 3.34901 3.40537 3.41627 3.60059 3.66344 3.76869 3.77451 3.78992 3.79124 3.81548 3.82185 3.84225 3.90929 3.98420 4.01087 4.04903 4.12780 4.85096 4.96220 5.02179 5.06102 5.07166 5.07794 5.14499 5.22771 5.45677 5.51678 5.76386 7.16297 7.92908 7.97536 13.90954 13.97296 14.01113 17.34445 17.35523 17.36122 17.42773 17.45499 17.51077 23.84137 23.88647 23.91986 23.93795 23.95321 35.61156 49.87237 49.89257 50.00730 163.29070 189.11746 189.17169 1-A. 1.4586 0.7394 3.4260 3.7963 -99.8864 -83.6355 -102.0877 21.9148 15.0682 -6.0493 -4.6832 11.5677 -6.8845 21.9148 15.0682 -6.0493 7.3039 -7.1997 -1.9594 2.3918 6.6143 17.5852 2.2533 4.5520 -3.6668 -16.8830 -2504.1284 -947.1309 -546.0145 218.9235 124.1236 76.6608 -20.5312 36.8835 -7.3955 -565.9643 -538.4686 -247.4526 -20.2887 45.8764 31.8502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; 0.000000 3.359053 0.000000 2.127522 1.947850 0.000000 3.011502 3.054320 1.610772 0.000000 2.999235 3.060817 1.610758 2.384563 0.000000 3.979535 6.272069 4.357809 3.669562 4.211883 0.000000 3.157363 5.496320 3.918712 3.220216 4.611377 2.265692 0.000000 1.848747 4.807280 3.049637 3.296892 3.186539 2.382498 2.459531 0.000000 2.892642 5.431432 3.601657 3.108650 3.843395 1.241077 1.337573 1.524212 0.000000 3.748683 3.471044 2.674603 1.454446 3.789463 4.413060 3.326869 4.238998 3.762500 0.000000 3.547959 3.600194 2.673196 3.801314 1.454096 5.170185 5.717755 3.809752 4.824037 5.164278 0.000000 4.545785 6.443974 4.953107 3.860387 5.621098 2.789595 1.458590 3.828042 2.442389 3.587412 6.861273 0.000000 2.373002 5.624424 4.007053 4.356436 4.143640 2.896119 2.918752 1.093098 2.136916 5.193421 4.526143 4.279189 0.000000 2.436365 4.896704 3.076966 3.428101 2.648889 2.504205 3.310167 1.088284 2.131833 4.630726 3.090357 4.542932 1.766846 0.000000 2.662775 4.958482 3.625042 3.176956 4.617203 3.149433 1.010707 2.590072 2.022964 3.114880 5.671917 2.129943 3.004974 3.565051 0.000000 4.494291 4.515631 3.537432 2.033934 4.383983 4.187755 3.273896 4.599025 3.773389 1.087031 5.821868 3.106712 5.538406 4.970863 3.332138 0.000000 3.375885 3.594186 2.907440 2.106966 4.263348 4.526870 2.932886 4.065040 3.648201 1.091105 5.533872 3.313421 4.874050 4.684933 2.440976 1.783317 0.000000 4.411553 3.196640 3.004075 2.092428 4.135276 5.437976 4.403148 5.145014 4.810149 1.090165 5.436443 4.624125 6.115423 5.454237 4.108055 1.788028 1.789812 0.000000 4.076362 3.245951 2.961470 4.234986 2.096695 6.147295 6.480132 4.700468 5.717381 5.469254 1.090892 7.609151 5.412682 4.098038 6.316236 6.231596 5.850802 5.536487 0.000000 3.092140 3.922855 2.940954 4.204087 2.100782 5.090924 5.545707 3.364284 4.629808 5.520485 1.091672 6.824560 3.867560 2.709040 5.442494 6.212007 5.694190 5.911983 1.792587 0.000000 4.417137 4.576618 3.540715 4.382244 2.034192 5.282746 6.225137 4.292846 5.186776 5.807166 1.087358 7.282930 4.978336 3.377678 6.333733 6.323163 6.286398 6.107771 1.787438 1.785475 0.000000 4.899584 6.583045 5.341429 4.279127 6.250326 3.841215 2.077220 4.529255 3.313193 3.654069 7.509256 1.088248 4.931693 5.351914 2.290065 3.217545 3.163307 4.587070 8.163417 7.461473 8.035139 0.000000 4.876428 6.313934 4.816162 3.472506 5.352900 2.804008 2.110191 4.158677 2.739813 3.191341 6.689289 1.092536 4.808986 4.671542 2.795428 2.461077 3.248623 4.171189 7.411592 6.823342 7.028056 1.777633 0.000000 5.252071 7.430016 5.841040 4.799605 6.345459 2.837277 2.107762 4.241015 2.803041 4.650987 7.510807 1.091432 4.496894 4.913918 2.899303 4.114144 4.397862 5.692328 8.342194 7.408956 7.839349 1.774943 1.774441 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,-.6436,1.5372;-2.7864,1.2349,.4694;-1.23,.2226,-.1196;-.1138,.9925,-.9891;-1.4502,-.9735,-1.1757;2.7462,-1.3061,-1.0379;2.6302,.3059,.55;1.087,-1.6069,.6451;2.2136,-.8283,-.0239;.3004,2.3479,-.6624;-2.3655,-2.0688,-.8981;3.6338,1.1581,-.0777;1.5234,-2.2543,1.4102;.6169,-2.2384,-.1063;2.073,.6978,1.2966;1.1479,2.555,-1.3108;.6053,2.4209,.3827;-.5143,3.0427,-.8677;-3.3844,-1.6913,-.8019;-2.0661,-2.594,.011;-2.2891,-2.7338,-1.755;3.7446,2.0586,.5232;3.3288,1.4363,-1.0892;4.5957,.6452,-.1313; 0.9640017 0.4596494 0.3959910 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= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 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= 360 RedAO= T EigKep= 1.64D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 5.73874298e-01 2.90892368e-01 1.34788149e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005301780 0.007593559 0.009916324 -0.012723629 0.011115815 0.005205075 0.003516914 -0.002245768 -0.000374031 0.001361052 -0.006360238 -0.002936864 -0.000449214 -0.004821037 -0.006870244 0.002509825 -0.014665819 -0.011838040 0.000785618 0.003465917 0.000003338 0.002951082 -0.006208439 0.001696666 -0.000911151 0.007530003 0.010664187 -0.000059600 0.009328408 -0.009911742 -0.003006452 -0.006835937 0.011628488 0.001742179 0.003959727 -0.007216539 0.000632698 0.000775826 -0.000142107 -0.001358069 -0.000141551 -0.001310528 -0.001263363 0.000968762 0.001818882 0.000809426 -0.001333078 -0.000531387 0.001206725 -0.000506568 0.001676185 -0.001534399 -0.000550021 0.000478518 -0.001278328 0.000887456 -0.000605461 0.001911679 0.000539034 -0.000386955 -0.000068108 -0.001224860 -0.001433741 -0.000211284 0.002486039 0.000103013 -0.001621140 -0.002057241 0.000092528 0.001755759 -0.001699989 0.000274436 0.014665819 0.004899736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.25332223177 -1616.25332279214 -0.000000560375 -1616.25332279695 -0.000000004805 -1616.25332279826 -0.000000001315 -1616.25332279854 -0.000000000277 -1616.25332279859 -0.000000000045 -1616.25332279854 0.000000000050 -1616.25332279867 -0.000000000130 -1616.25332280 8 1.612670941581e+03 -6.145461290804e+03 1.756507940567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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) PT34773.100S 2024-09-17T12:21:29.000 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.319609 -0.197413 -0.166833 -0.103793 -0.118112 -0.487925 -0.157350 -0.529675 0.036301 -0.461673 -0.396873 -0.313777 0.274173 0.275946 0.309218 0.197199 0.200829 0.210328 0.197878 0.198878 0.194869 0.172479 0.170123 0.175594 -0.00000 -88.87390 -88.82257 -77.20173 -19.17221 -19.17162 -19.10783 -14.34883 -10.29065 -10.22781 -10.22701 -10.22043 -10.19725 -7.96033 -7.91045 -6.68416 -5.92394 -5.92036 -5.91442 -5.87483 -5.86719 -5.86694 -4.84614 -4.84597 -4.84427 -1.09374 -1.05430 -1.05007 -0.93580 -0.81841 -0.77093 -0.72419 -0.71531 -0.69794 -0.67386 -0.59423 -0.57683 -0.52744 -0.52276 -0.50285 -0.49231 -0.47647 -0.46931 -0.46203 -0.44859 -0.44670 -0.43594 -0.41963 -0.40091 -0.39632 -0.38442 -0.37511 -0.36766 -0.35078 -0.32827 -0.31583 -0.29608 -0.27647 -0.27398 -0.26078 -0.25647 -0.02596 -0.01515 0.00168 0.00441 0.00700 0.01642 0.01832 0.02516 0.03571 0.03731 0.04624 0.04724 0.05264 0.06194 0.06463 0.06948 0.07154 0.07738 0.08221 0.08687 0.09166 0.09430 0.09538 0.10357 0.10676 0.11133 0.11515 0.11936 0.12096 0.13145 0.13735 0.14383 0.14560 0.15427 0.15679 0.16108 0.16587 0.17476 0.17685 0.18133 0.18949 0.19714 0.20155 0.20431 0.21104 0.21568 0.22042 0.22637 0.23131 0.23660 0.24059 0.24112 0.25382 0.26089 0.26715 0.27369 0.27730 0.28436 0.28911 0.28940 0.29400 0.30191 0.31042 0.32120 0.32393 0.32868 0.33579 0.33827 0.34599 0.35080 0.35275 0.35714 0.36859 0.37349 0.37813 0.38151 0.39445 0.41829 0.42629 0.44015 0.45586 0.45992 0.47106 0.47826 0.48936 0.51234 0.52379 0.53071 0.54762 0.55801 0.56891 0.57230 0.59828 0.60644 0.61282 0.62546 0.63280 0.64314 0.64884 0.65873 0.66276 0.66440 0.68889 0.69779 0.70098 0.71764 0.71884 0.73013 0.73818 0.74155 0.75341 0.76681 0.78789 0.80791 0.83035 0.83590 0.83854 0.85758 0.86538 0.86957 0.88064 0.89477 0.90982 0.92191 0.92637 0.94224 0.95238 0.97353 0.99961 1.01087 1.03734 1.04210 1.06516 1.07498 1.09926 1.10999 1.11710 1.13058 1.15209 1.18213 1.19730 1.19944 1.20560 1.23492 1.25657 1.26047 1.27782 1.30479 1.31598 1.35189 1.39088 1.39359 1.41907 1.44348 1.45224 1.46996 1.48955 1.53466 1.54257 1.54703 1.55775 1.56097 1.57500 1.58356 1.58743 1.59574 1.62528 1.62682 1.64915 1.65220 1.66360 1.67434 1.68325 1.69131 1.69816 1.70383 1.71529 1.71875 1.74833 1.75719 1.76307 1.78541 1.79728 1.81274 1.83199 1.86467 1.88122 1.89780 1.90461 1.92548 1.95109 1.95717 1.98416 2.00832 2.04478 2.04769 2.08181 2.10992 2.12870 2.13649 2.15769 2.16939 2.18667 2.22403 2.23961 2.29510 2.37142 2.44211 2.44306 2.45014 2.48182 2.48703 2.49525 2.50935 2.51527 2.52528 2.53260 2.55930 2.57120 2.57858 2.59692 2.60159 2.63004 2.63806 2.66136 2.70742 2.72628 2.77939 2.79379 2.81976 2.83885 2.86512 2.87994 2.88611 2.90649 2.91906 2.93776 2.97252 2.97870 3.00247 3.02123 3.03632 3.05883 3.08172 3.11282 3.16686 3.25169 3.29381 3.32953 3.37789 3.39719 3.57641 3.63844 3.76462 3.76953 3.78703 3.79488 3.81062 3.81813 3.83191 3.89843 3.98419 3.99385 4.02238 4.12032 4.83162 4.93743 5.03037 5.05639 5.07265 5.07744 5.13664 5.22038 5.42086 5.48648 5.75122 7.14111 7.91249 7.95688 13.90194 13.95969 13.99589 17.33919 17.34944 17.35596 17.41736 17.45342 17.49758 23.82723 23.86101 23.91061 23.92728 23.93915 35.59633 49.86939 49.89338 49.99371 163.26401 189.09897 189.14985 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.299362 -0.175622 -0.231812 -0.126790 -0.135519 -0.484598 -0.119357 -0.516033 0.018483 -0.428010 -0.363374 -0.302390 0.271235 0.273717 0.294673 0.198934 0.198925 0.209595 0.200392 0.197557 0.197312 0.175069 0.172031 0.176219 -0.00000 7.47262648e-01 4.51403161e-01 1.31530787e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8994 1.1474 3.3432 4.0126 -102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735 -7.4262 13.7398 -6.3137 22.9724 14.5217 -5.1735 22.5840 -3.3094 -3.0441 0.1217 10.6834 12.8820 3.1252 1.9521 -3.9974 -19.5225 -2536.3063 -969.7903 -558.2298 215.0187 105.0424 90.2169 -13.8463 34.8898 -4.3100 -574.7822 -538.7043 -253.0912 -20.5689 50.4764 30.8555 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2533228 1.348E-9 1.033E-5 -4.7199114,-0.3466106,5.066522,12.2636963,3.7384123,-17.6944137 C01 [X(C5H12N1O3P1S2)] 1.0187893 1.1952763 0.1599499 -0.000035900 0.000013716 -0.000010190 -0.000022554 0.000004825 -0.000008580 0.000036614 0.000007124 0.000003321 0.000007547 -0.000019424 -0.000002373 -0.000008951 -0.000019527 -0.000002527 0.000006573 0.000006231 0.000012495 -0.000011810 0.000005007 0.000000106 0.000009201 -0.000004699 0.000006122 0.000008257 0.000002964 0.000006084 -0.000004736 0.000003505 -0.000015142 0.000006280 0.000006019 0.000000868 0.000005709 -0.000001518 0.000004893 -0.000004325 0.000020395 0.000012128 0.000000855 0.000011016 0.000008825 -0.000001289 0.000004185 -0.000001330 0.000002930 -0.000015317 -0.000007854 -0.000004492 -0.000009388 -0.000011225 -0.000001792 -0.000015849 -0.000014160 -0.000002393 0.000000230 -0.000000462 -0.000002002 0.000007269 0.000004346 0.000004480 0.000000647 0.000007383 -0.000000155 -0.000001727 -0.000002085 0.000006367 -0.000006290 0.000002108 0.000005587 0.000000608 0.000007246 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Dimethoate CONF61 water EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; Optimization Dimethoate CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1275 1.8487 1.9479 1.6108 1.6108 1.4544 1.4541 1.2411 1.3376 1.4586 1.0107 1.5242 1.0931 1.0883 1.087 1.0911 1.0902 1.0909 1.0917 1.0874 1.0882 1.0925 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9266 110.9448 106.5139 105.8726 117.9399 118.3521 95.4962 121.4326 121.3488 121.671 118.298 118.076 117.7752 104.5944 109.3556 108.3368 108.2171 108.1851 122.9126 118.6302 118.3619 105.4025 110.9218 109.8036 109.9166 110.4206 110.277 110.1274 110.4096 105.4271 110.4346 110.2866 110.0473 108.4192 110.8004 110.6716 109.2013 109.039 108.6788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 175.9389 -54.5105 46.3349 71.4431 -168.2547 -52.5789 -84.414 40.9861 167.2185 68.7851 -56.3656 177.7047 172.1055 53.1844 -68.9567 62.8355 -59.3809 -178.2041 8.1608 -175.4415 171.9412 -11.6611 174.9644 55.1414 -65.4886 11.1494 -108.6736 130.6964 -150.1719 33.2733 91.4961 -85.0587 -25.5823 157.8629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00134 0.00154 0.00380 0.00499 0.00565 0.00952 0.01532 0.02752 0.03578 0.04794 0.05374 0.05566 0.05948 0.05995 0.08250 0.08294 0.08314 0.08417 0.09051 0.10026 0.10385 0.10576 0.11944 0.12328 0.12448 0.12601 0.12943 0.14048 0.14282 0.16081 0.16655 0.17087 0.17691 0.18199 0.18749 0.18793 0.18918 0.19375 0.20247 0.21617 0.22582 0.23464 0.25063 0.27231 0.29701 0.31923 0.33032 0.33369 0.33700 0.33758 0.33925 0.33992 0.34358 0.34522 0.34859 0.35029 0.35301 0.35533 0.36658 0.36838 0.39273 0.45525 0.48241 0.60915 0.72096 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00079482 0.00000070 0.00000066 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 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 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 4.02043 3.49363 3.68090 3.04392 3.04389 2.74850 2.74784 2.34530 2.52765 2.75633 1.90996 2.88034 2.06566 2.05656 2.05419 2.06189 2.06011 2.06149 2.06296 2.05481 2.05649 2.06459 2.06251 1.74405 1.93635 1.85902 1.84783 2.05844 2.06563 1.66672 2.11940 2.11794 2.12356 2.06469 2.06081 2.05557 1.82552 1.90861 1.89083 1.88874 1.88819 2.14523 2.07049 2.06581 1.83962 1.93595 1.91643 1.91841 1.92720 1.92470 1.92208 1.92701 1.84005 1.92745 1.92486 1.92069 1.89227 1.93383 1.93158 1.90592 1.90309 1.89680 3.07071 -0.95139 0.80870 1.24692 -2.93660 -0.91767 -1.47330 0.71534 2.91851 1.20053 -0.98377 3.10153 3.00381 0.92824 -1.20352 1.09669 -1.03639 -3.11025 0.14243 -3.06203 3.00094 -0.20352 3.05370 0.96240 -1.14299 0.19459 -1.89671 2.28108 -2.62099 0.58073 1.59691 -1.48455 -0.44650 2.75523 -0.00003 0.00001 0.00002 0.00000 0.00002 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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -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 -0.00026 0.00010 0.00009 0.00001 0.00007 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00006 0.00004 0.00014 -0.00001 -0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00003 -0.00006 -0.00008 -0.00000 0.00007 0.00001 0.00007 -0.00000 0.00003 -0.00002 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00007 0.00004 0.00008 -0.00033 -0.00033 -0.00030 -0.00009 -0.00014 -0.00024 -0.00097 -0.00097 -0.00090 0.00037 0.00039 0.00038 -0.00135 -0.00137 -0.00137 -0.00022 -0.00017 0.00017 0.00022 0.00040 0.00040 0.00040 -0.00000 0.00000 0.00001 0.00046 0.00042 0.00055 0.00051 0.00042 0.00038 -0.00026 0.00010 0.00009 0.00001 0.00007 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00006 0.00004 0.00014 -0.00001 -0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00003 -0.00006 -0.00008 -0.00000 0.00007 0.00001 0.00007 -0.00000 0.00003 -0.00002 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00007 0.00004 0.00008 -0.00033 -0.00033 -0.00030 -0.00009 -0.00014 -0.00024 -0.00097 -0.00097 -0.00090 0.00037 0.00039 0.00038 -0.00135 -0.00137 -0.00137 -0.00022 -0.00017 0.00017 0.00022 0.00040 0.00040 0.00040 -0.00000 0.00000 0.00001 0.00046 0.00042 0.00055 0.00051 0.00042 0.00038 4.02018 3.49372 3.68099 3.04393 3.04397 2.74855 2.74783 2.34529 2.52764 2.75632 1.90995 2.88035 2.06565 2.05655 2.05419 2.06188 2.06011 2.06150 2.06296 2.05481 2.05649 2.06460 2.06251 1.74411 1.93629 1.85906 1.84797 2.05843 2.06557 1.66670 2.11937 2.11791 2.12358 2.06474 2.06085 2.05550 1.82543 1.90861 1.89091 1.88876 1.88826 2.14523 2.07051 2.06579 1.83959 1.93591 1.91644 1.91842 1.92721 1.92473 1.92214 1.92698 1.84006 1.92745 1.92482 1.92069 1.89228 1.93384 1.93158 1.90591 1.90309 1.89680 3.07078 -0.95134 0.80878 1.24659 -2.93693 -0.91797 -1.47339 0.71521 2.91827 1.19956 -0.98473 3.10063 3.00418 0.92864 -1.20314 1.09534 -1.03777 -3.11162 0.14221 -3.06220 3.00112 -0.20330 3.05410 0.96280 -1.14259 0.19459 -1.89671 2.28109 -2.62053 0.58115 1.59746 -1.48405 -0.44607 2.75561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003204 0.000795 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.914220e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1160.0476411593 24 24 24 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 -0.0278436886 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.359053 0.000000 2.127522 1.947850 0.000000 3.011502 3.054320 1.610772 0.000000 2.999235 3.060817 1.610758 2.384563 0.000000 3.979535 6.272069 4.357809 3.669562 4.211883 0.000000 3.157363 5.496320 3.918712 3.220216 4.611377 2.265692 0.000000 1.848747 4.807280 3.049637 3.296892 3.186539 2.382498 2.459531 0.000000 2.892642 5.431432 3.601657 3.108650 3.843395 1.241077 1.337573 1.524212 0.000000 3.748683 3.471044 2.674603 1.454446 3.789463 4.413060 3.326869 4.238998 3.762500 0.000000 3.547959 3.600194 2.673196 3.801314 1.454096 5.170185 5.717755 3.809752 4.824037 5.164278 0.000000 4.545785 6.443974 4.953107 3.860387 5.621098 2.789595 1.458590 3.828042 2.442389 3.587412 6.861273 0.000000 2.373002 5.624424 4.007053 4.356436 4.143640 2.896119 2.918752 1.093098 2.136916 5.193421 4.526143 4.279189 0.000000 2.436365 4.896704 3.076966 3.428101 2.648889 2.504205 3.310167 1.088284 2.131833 4.630726 3.090357 4.542932 1.766846 0.000000 2.662775 4.958482 3.625042 3.176956 4.617203 3.149433 1.010707 2.590072 2.022964 3.114880 5.671917 2.129943 3.004974 3.565051 0.000000 4.494291 4.515631 3.537432 2.033934 4.383983 4.187755 3.273896 4.599025 3.773389 1.087031 5.821868 3.106712 5.538406 4.970863 3.332138 0.000000 3.375885 3.594186 2.907440 2.106966 4.263348 4.526870 2.932886 4.065040 3.648201 1.091105 5.533872 3.313421 4.874050 4.684933 2.440976 1.783317 0.000000 4.411553 3.196640 3.004075 2.092428 4.135276 5.437976 4.403148 5.145014 4.810149 1.090165 5.436443 4.624125 6.115423 5.454237 4.108055 1.788028 1.789812 0.000000 4.076362 3.245951 2.961470 4.234986 2.096695 6.147295 6.480132 4.700468 5.717381 5.469254 1.090892 7.609151 5.412682 4.098038 6.316236 6.231596 5.850802 5.536487 0.000000 3.092140 3.922855 2.940954 4.204087 2.100782 5.090924 5.545707 3.364284 4.629808 5.520485 1.091672 6.824560 3.867560 2.709040 5.442494 6.212007 5.694190 5.911983 1.792587 0.000000 4.417137 4.576618 3.540715 4.382244 2.034192 5.282746 6.225137 4.292846 5.186776 5.807166 1.087358 7.282930 4.978336 3.377678 6.333733 6.323163 6.286398 6.107771 1.787438 1.785475 0.000000 4.899584 6.583045 5.341429 4.279127 6.250326 3.841215 2.077220 4.529255 3.313193 3.654069 7.509256 1.088248 4.931693 5.351914 2.290065 3.217545 3.163307 4.587070 8.163417 7.461473 8.035139 0.000000 4.876428 6.313934 4.816162 3.472506 5.352900 2.804008 2.110191 4.158677 2.739813 3.191341 6.689289 1.092536 4.808986 4.671542 2.795428 2.461077 3.248623 4.171189 7.411592 6.823342 7.028056 1.777633 0.000000 5.252071 7.430016 5.841040 4.799605 6.345459 2.837277 2.107762 4.241015 2.803041 4.650987 7.510807 1.091432 4.496894 4.913918 2.899303 4.114144 4.397862 5.692328 8.342194 7.408956 7.839349 1.774943 1.774441 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,-.6436,1.5372;-2.7864,1.2349,.4694;-1.23,.2226,-.1196;-.1138,.9925,-.9891;-1.4502,-.9735,-1.1757;2.7462,-1.3061,-1.0379;2.6302,.3059,.55;1.087,-1.6069,.6451;2.2136,-.8283,-.0239;.3004,2.3479,-.6624;-2.3655,-2.0688,-.8981;3.6338,1.1581,-.0777;1.5234,-2.2543,1.4102;.6169,-2.2384,-.1063;2.073,.6978,1.2966;1.1479,2.555,-1.3108;.6053,2.4209,.3827;-.5143,3.0427,-.8677;-3.3844,-1.6913,-.8019;-2.0661,-2.594,.011;-2.2891,-2.7338,-1.755;3.7446,2.0586,.5232;3.3288,1.4363,-1.0892;4.5957,.6452,-.1313; 0.9640017 0.4596494 0.3959910 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= 360 RedAO= T EigKep= 1.64D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 368 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25332279857 -1616.25332280 1 1.612670941717e+03 -6.145461291360e+03 1.756507940987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7405 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.40D-14 1.33D-09 XBig12= 1.42D+02 3.83D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.40D-14 1.33D-09 XBig12= 2.45D+01 6.38D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 3.34D-01 6.52D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.72D-03 6.18D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.46D-05 3.76D-04. 62 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 3.14D-08 1.51D-05. 21 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 4.52D-11 5.64D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 6.50D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.421 -16.884 201.750 -7.776 8.317 177.413 226.215 -28.763 208.920 -11.773 12.810 197.813 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12724.600S 2024-09-17T13:13:31.000 -88.87390 -88.82257 -77.20173 -19.17221 -19.17162 -19.10783 -14.34883 -10.29065 -10.22781 -10.22701 -10.22043 -10.19725 -7.96033 -7.91045 -6.68416 -5.92394 -5.92036 -5.91442 -5.87483 -5.86719 -5.86694 -4.84614 -4.84597 -4.84427 -1.09374 -1.05430 -1.05007 -0.93580 -0.81841 -0.77093 -0.72419 -0.71531 -0.69794 -0.67386 -0.59423 -0.57683 -0.52744 -0.52276 -0.50285 -0.49231 -0.47647 -0.46931 -0.46203 -0.44859 -0.44670 -0.43594 -0.41963 -0.40091 -0.39632 -0.38442 -0.37511 -0.36766 -0.35078 -0.32827 -0.31583 -0.29608 -0.27647 -0.27398 -0.26078 -0.25647 -0.02596 -0.01515 0.00168 0.00441 0.00700 0.01642 0.01832 0.02516 0.03571 0.03731 0.04624 0.04724 0.05264 0.06194 0.06463 0.06948 0.07154 0.07738 0.08221 0.08687 0.09166 0.09430 0.09538 0.10357 0.10676 0.11133 0.11515 0.11936 0.12096 0.13145 0.13735 0.14383 0.14560 0.15427 0.15679 0.16108 0.16587 0.17476 0.17685 0.18133 0.18949 0.19714 0.20155 0.20431 0.21104 0.21568 0.22042 0.22637 0.23131 0.23660 0.24059 0.24112 0.25382 0.26089 0.26715 0.27369 0.27730 0.28436 0.28911 0.28940 0.29400 0.30191 0.31042 0.32120 0.32393 0.32868 0.33579 0.33827 0.34599 0.35080 0.35275 0.35714 0.36859 0.37349 0.37813 0.38151 0.39445 0.41829 0.42629 0.44015 0.45586 0.45992 0.47106 0.47826 0.48936 0.51234 0.52379 0.53071 0.54762 0.55801 0.56891 0.57230 0.59828 0.60644 0.61282 0.62546 0.63280 0.64314 0.64884 0.65873 0.66276 0.66440 0.68889 0.69779 0.70098 0.71764 0.71884 0.73013 0.73818 0.74155 0.75341 0.76681 0.78789 0.80791 0.83035 0.83590 0.83854 0.85758 0.86538 0.86957 0.88064 0.89477 0.90982 0.92191 0.92637 0.94224 0.95238 0.97353 0.99961 1.01087 1.03734 1.04210 1.06516 1.07498 1.09926 1.10999 1.11710 1.13058 1.15209 1.18213 1.19730 1.19944 1.20560 1.23492 1.25657 1.26047 1.27782 1.30479 1.31598 1.35189 1.39088 1.39359 1.41907 1.44348 1.45224 1.46996 1.48955 1.53466 1.54257 1.54703 1.55775 1.56097 1.57500 1.58356 1.58743 1.59574 1.62528 1.62682 1.64915 1.65220 1.66360 1.67434 1.68325 1.69131 1.69816 1.70383 1.71529 1.71875 1.74833 1.75719 1.76307 1.78541 1.79728 1.81274 1.83199 1.86467 1.88122 1.89780 1.90461 1.92548 1.95109 1.95717 1.98416 2.00832 2.04478 2.04769 2.08181 2.10992 2.12870 2.13649 2.15769 2.16939 2.18667 2.22403 2.23961 2.29510 2.37142 2.44211 2.44306 2.45014 2.48182 2.48703 2.49525 2.50935 2.51527 2.52528 2.53260 2.55930 2.57120 2.57858 2.59692 2.60159 2.63004 2.63806 2.66136 2.70742 2.72628 2.77939 2.79379 2.81976 2.83885 2.86512 2.87994 2.88611 2.90649 2.91906 2.93776 2.97252 2.97870 3.00247 3.02123 3.03632 3.05883 3.08172 3.11282 3.16686 3.25169 3.29381 3.32953 3.37789 3.39719 3.57641 3.63844 3.76462 3.76953 3.78703 3.79488 3.81062 3.81813 3.83191 3.89843 3.98419 3.99385 4.02238 4.12032 4.83162 4.93743 5.03037 5.05639 5.07266 5.07744 5.13664 5.22038 5.42086 5.48648 5.75122 7.14111 7.91249 7.95688 13.90194 13.95969 13.99589 17.33919 17.34944 17.35596 17.41736 17.45342 17.49758 23.82723 23.86101 23.91061 23.92728 23.93915 35.59633 49.86939 49.89338 49.99371 163.26401 189.09897 189.14985 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.299362 -0.175622 -0.231812 -0.126790 -0.135519 -0.484598 -0.119357 -0.516033 0.018483 -0.428010 -0.363374 -0.302390 0.271235 0.273717 0.294673 0.198934 0.198925 0.209595 0.200392 0.197557 0.197312 0.175069 0.172031 0.176219 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O N C C C C C 0.299362 -0.175622 -0.231812 -0.126790 -0.135519 -0.484598 0.175316 0.028919 0.018483 0.179445 0.231887 0.220928 0.00000 7.47262691e-01 4.51403135e-01 1.31530759e+00 2.18421409e+02 -1.68835458e+01 2.01749623e+02 -7.77620176e+00 8.31693916e+00 1.77413110e+02 -20.7935 -0.0023 -0.0018 0.0016 6.3467 14.9169 29.6349 51.1383 66.4689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5201 51.0514 66.2229 77.8704 110.0892 116.1932 131.7154 147.4882 159.2056 180.1895 186.0568 195.0948 224.7616 244.9866 259.5448 299.5075 349.7651 379.4496 407.7175 421.5127 455.8695 528.5675 603.1964 616.2772 662.2859 742.7059 762.3768 782.0215 882.8386 920.2080 985.8398 1051.4358 1079.6751 1148.0563 1168.9287 1177.3268 1186.9684 1189.5071 1197.3145 1203.5337 1292.4758 1296.9064 1420.7165 1447.1560 1470.2629 1471.0581 1474.3525 1475.5265 1479.0034 1481.7737 1490.8475 1501.5484 1558.1670 1626.8185 3045.5670 3047.2035 3055.7634 3077.8102 3105.4424 3128.7433 3137.3177 3146.6007 3152.7022 3165.5221 3169.4853 3590.9422 4.9418 5.8852 1.6914 4.0551 1.6195 1.5302 2.3725 3.2056 2.9290 2.6968 2.9047 5.0597 1.5358 3.4851 6.2778 5.2785 6.4266 5.2058 6.4584 10.6778 14.5076 1.7947 1.8173 10.0350 3.4534 4.4799 8.8709 10.2470 2.5281 2.4662 11.1801 11.2151 4.3388 1.3029 1.2544 1.2495 1.5430 1.3105 1.3057 1.1996 1.5910 1.4370 1.0831 1.2248 1.0383 1.0964 1.0626 1.0860 1.0536 1.0481 1.0753 1.0672 2.1093 6.7823 1.0355 1.0304 1.0295 1.0625 1.1044 1.1088 1.1091 1.1024 1.1031 1.1061 1.1064 1.0786 0.0020 0.0090 0.0044 0.0145 0.0116 0.0122 0.0243 0.0411 0.0437 0.0516 0.0592 0.1135 0.0457 0.1232 0.2492 0.2790 0.4632 0.4416 0.6325 1.1178 1.7763 0.2954 0.3896 2.2455 0.8925 1.4560 3.0378 3.6922 1.1609 1.2304 6.4019 7.3050 2.9800 1.0117 1.0099 1.0204 1.2808 1.0925 1.1029 1.0238 1.5659 1.4240 1.2880 1.5113 1.3224 1.3979 1.3609 1.3930 1.3579 1.3559 1.4082 1.4176 3.0173 10.5756 5.6587 5.6372 5.6641 5.9304 6.2752 6.3948 6.4317 6.4310 6.4599 6.5306 6.5484 8.1946 3.1240 29.5265 4.5987 2.0230 5.3165 1.8564 2.7843 9.3264 5.5566 0.7326 9.8830 22.1980 11.3313 21.3432 0.6331 23.4696 52.1757 18.5690 2.7623 14.8646 93.2744 133.4004 166.5675 279.9931 8.5235 33.8715 93.1182 480.1034 13.2179 14.6543 877.4546 28.1382 3.8323 2.4539 1.2119 4.0943 1.7239 18.7515 13.1496 10.5079 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2533228 4.538E-10 1.033E-5 0.1838244 0.1998477 -1616.0534751 -1616.0525309 -1616.1141394 -4.7199111,-0.3466106,5.0665217,12.2636962,3.7384121,-17.6944135 C01 [X(C5H12N1O3P1S2)] 1.0187892 1.1952761 0.1599497 -0.8970475 0.0527854 0.0062719 0.0915689 -0.2959993 0.0488869 -0.0021336 0.0805419 -0.3660593 -1.3483031 0.5029194 0.2757552 0.4545851 -0.870726 -0.15911 0.1976245 -0.1455145 -0.637338 3.4447155 -0.5826231 -0.3940792 -0.3447134 2.787488 0.074898 -0.0023754 0.0350028 2.5391531 -0.9712438 0.0773448 0.2429387 0.04283 -1.1613534 0.3223023 -0.0039066 0.5071898 -2.1650404 -1.0303589 -0.1056109 0.1692877 -0.3454477 -2.0772133 0.5268628 0.0974121 0.4000685 -1.1915301 -0.679106 0.21926 0.1148125 0.1645184 -1.8456346 -0.206506 0.3882648 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-0.0125251 0.0590381 -0.097895 -0.0719771 0.0285019 -0.0877116 0.0872271 -0.0301234 0.0232662 0.0296149 0.1083267 0.0302901 0.0325549 0.0777509 -0.0555393 0.0284734 0.0943198 0.0930578 0.0647136 -0.0106488 0.0508432 0.0851498 0.0146023 -0.0352989 -0.0405712 -0.1080635 -0.062744 0.0858128 -0.0266854 -0.0384488 0.076619 -0.0200799 0.1288994 -0.0189655 0.0195437 -0.0263038 -0.0942017 0.0142814 0.0191341 -0.0142363 0.0467619 0.1268295 0.0025155 0.0125669 -0.0152741 -0.1097833 0.0593625 0.028846 0.002413 0.0432473 -0.0419697 -0.0742073 -0.1003682 -0.09854 0.0619153 -0.0591062 -0.0190117 0.0531689 -0.0756773 -0.0992784 0.0603694 0.0943101 0.1040212 0.0707221 -0.0241562 0.0434266 0.0586587 -0.0092312 210.9015524|-21.0423481|199.8843297|-15.8344258|0.9499593|186.79826 -0.000035897 0.000013725 -0.000010180 -0.000022555 0.000004833 -0.000008573 0.000036612 0.000007100 0.000003294 0.000007546 -0.000019417 -0.000002366 -0.000008950 -0.000019519 -0.000002522 0.000006573 0.000006233 0.000012498 -0.000011807 0.000005007 0.000000108 0.000009201 -0.000004702 0.000006117 0.000008255 0.000002959 0.000006080 -0.000004736 0.000003496 -0.000015138 0.000006280 0.000006021 0.000000863 0.000005708 -0.000001519 0.000004892 -0.000004324 0.000020395 0.000012129 0.000000853 0.000011015 0.000008826 -0.000001290 0.000004187 -0.000001328 0.000002930 -0.000015316 -0.000007854 -0.000004492 -0.000009387 -0.000011225 -0.000001792 -0.000015848 -0.000014160 -0.000002393 0.000000229 -0.000000462 -0.000002002 0.000007269 0.000004347 0.000004480 0.000000648 0.000007384 -0.000000155 -0.000001727 -0.000002084 0.000006367 -0.000006290 0.000002108 0.000005587 0.000000608 0.000007246 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimethoate CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1160.0476411593 24 24 24 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 -0.0278436886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.359053 0.000000 2.127522 1.947850 0.000000 3.011502 3.054320 1.610772 0.000000 2.999235 3.060817 1.610758 2.384563 0.000000 3.979535 6.272069 4.357809 3.669562 4.211883 0.000000 3.157363 5.496320 3.918712 3.220216 4.611377 2.265692 0.000000 1.848747 4.807280 3.049637 3.296892 3.186539 2.382498 2.459531 0.000000 2.892642 5.431432 3.601657 3.108650 3.843395 1.241077 1.337573 1.524212 0.000000 3.748683 3.471044 2.674603 1.454446 3.789463 4.413060 3.326869 4.238998 3.762500 0.000000 3.547959 3.600194 2.673196 3.801314 1.454096 5.170185 5.717755 3.809752 4.824037 5.164278 0.000000 4.545785 6.443974 4.953107 3.860387 5.621098 2.789595 1.458590 3.828042 2.442389 3.587412 6.861273 0.000000 2.373002 5.624424 4.007053 4.356436 4.143640 2.896119 2.918752 1.093098 2.136916 5.193421 4.526143 4.279189 0.000000 2.436365 4.896704 3.076966 3.428101 2.648889 2.504205 3.310167 1.088284 2.131833 4.630726 3.090357 4.542932 1.766846 0.000000 2.662775 4.958482 3.625042 3.176956 4.617203 3.149433 1.010707 2.590072 2.022964 3.114880 5.671917 2.129943 3.004974 3.565051 0.000000 4.494291 4.515631 3.537432 2.033934 4.383983 4.187755 3.273896 4.599025 3.773389 1.087031 5.821868 3.106712 5.538406 4.970863 3.332138 0.000000 3.375885 3.594186 2.907440 2.106966 4.263348 4.526870 2.932886 4.065040 3.648201 1.091105 5.533872 3.313421 4.874050 4.684933 2.440976 1.783317 0.000000 4.411553 3.196640 3.004075 2.092428 4.135276 5.437976 4.403148 5.145014 4.810149 1.090165 5.436443 4.624125 6.115423 5.454237 4.108055 1.788028 1.789812 0.000000 4.076362 3.245951 2.961470 4.234986 2.096695 6.147295 6.480132 4.700468 5.717381 5.469254 1.090892 7.609151 5.412682 4.098038 6.316236 6.231596 5.850802 5.536487 0.000000 3.092140 3.922855 2.940954 4.204087 2.100782 5.090924 5.545707 3.364284 4.629808 5.520485 1.091672 6.824560 3.867560 2.709040 5.442494 6.212007 5.694190 5.911983 1.792587 0.000000 4.417137 4.576618 3.540715 4.382244 2.034192 5.282746 6.225137 4.292846 5.186776 5.807166 1.087358 7.282930 4.978336 3.377678 6.333733 6.323163 6.286398 6.107771 1.787438 1.785475 0.000000 4.899584 6.583045 5.341429 4.279127 6.250326 3.841215 2.077220 4.529255 3.313193 3.654069 7.509256 1.088248 4.931693 5.351914 2.290065 3.217545 3.163307 4.587070 8.163417 7.461473 8.035139 0.000000 4.876428 6.313934 4.816162 3.472506 5.352900 2.804008 2.110191 4.158677 2.739813 3.191341 6.689289 1.092536 4.808986 4.671542 2.795428 2.461077 3.248623 4.171189 7.411592 6.823342 7.028056 1.777633 0.000000 5.252071 7.430016 5.841040 4.799605 6.345459 2.837277 2.107762 4.241015 2.803041 4.650987 7.510807 1.091432 4.496894 4.913918 2.899303 4.114144 4.397862 5.692328 8.342194 7.408956 7.839349 1.774943 1.774441 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,-.6436,1.5372;-2.7864,1.2349,.4694;-1.23,.2226,-.1196;-.1138,.9925,-.9891;-1.4502,-.9735,-1.1757;2.7462,-1.3061,-1.0379;2.6302,.3059,.55;1.087,-1.6069,.6451;2.2136,-.8283,-.0239;.3004,2.3479,-.6624;-2.3655,-2.0688,-.8981;3.6338,1.1581,-.0777;1.5234,-2.2543,1.4102;.6169,-2.2384,-.1063;2.073,.6978,1.2966;1.1479,2.555,-1.3108;.6053,2.4209,.3827;-.5143,3.0427,-.8677;-3.3844,-1.6913,-.8019;-2.0661,-2.594,.011;-2.2891,-2.7338,-1.755;3.7446,2.0586,.5232;3.3288,1.4363,-1.0892;4.5957,.6452,-.1313; 0.9640017 0.4596494 0.3959910 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= 360 RedAO= T EigKep= 1.64D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25332279859 -1616.25332280 1 1.612670941950e+03 -6.145461292121e+03 1.756507941515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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. PT259.399S 2024-09-17T13:14:29.000 -88.87390 -88.82257 -77.20173 -19.17221 -19.17162 -19.10783 -14.34883 -10.29065 -10.22781 -10.22701 -10.22043 -10.19725 -7.96033 -7.91045 -6.68416 -5.92394 -5.92036 -5.91442 -5.87483 -5.86719 -5.86694 -4.84614 -4.84597 -4.84427 -1.09374 -1.05430 -1.05007 -0.93580 -0.81841 -0.77093 -0.72419 -0.71531 -0.69794 -0.67386 -0.59423 -0.57683 -0.52744 -0.52276 -0.50285 -0.49231 -0.47647 -0.46931 -0.46203 -0.44859 -0.44670 -0.43594 -0.41963 -0.40091 -0.39632 -0.38442 -0.37511 -0.36766 -0.35078 -0.32827 -0.31583 -0.29608 -0.27647 -0.27398 -0.26078 -0.25647 -0.02596 -0.01515 0.00168 0.00441 0.00700 0.01642 0.01832 0.02516 0.03571 0.03731 0.04624 0.04724 0.05264 0.06194 0.06463 0.06948 0.07154 0.07738 0.08221 0.08687 0.09166 0.09430 0.09538 0.10357 0.10676 0.11133 0.11515 0.11936 0.12096 0.13145 0.13735 0.14383 0.14560 0.15427 0.15679 0.16108 0.16587 0.17476 0.17685 0.18133 0.18949 0.19714 0.20155 0.20431 0.21104 0.21568 0.22042 0.22637 0.23131 0.23660 0.24059 0.24112 0.25382 0.26089 0.26715 0.27369 0.27730 0.28436 0.28911 0.28940 0.29400 0.30191 0.31042 0.32120 0.32393 0.32868 0.33579 0.33827 0.34599 0.35080 0.35275 0.35714 0.36859 0.37349 0.37813 0.38151 0.39445 0.41829 0.42629 0.44015 0.45586 0.45992 0.47106 0.47826 0.48936 0.51234 0.52379 0.53071 0.54762 0.55801 0.56891 0.57230 0.59828 0.60644 0.61282 0.62546 0.63280 0.64314 0.64884 0.65873 0.66276 0.66440 0.68889 0.69779 0.70098 0.71764 0.71884 0.73013 0.73818 0.74155 0.75341 0.76681 0.78789 0.80791 0.83035 0.83590 0.83854 0.85758 0.86538 0.86957 0.88064 0.89477 0.90982 0.92191 0.92637 0.94224 0.95238 0.97353 0.99961 1.01087 1.03734 1.04210 1.06516 1.07498 1.09926 1.10999 1.11710 1.13058 1.15209 1.18213 1.19730 1.19944 1.20560 1.23492 1.25657 1.26047 1.27782 1.30479 1.31598 1.35189 1.39088 1.39359 1.41907 1.44348 1.45224 1.46996 1.48955 1.53466 1.54257 1.54703 1.55775 1.56097 1.57500 1.58356 1.58743 1.59574 1.62528 1.62682 1.64915 1.65220 1.66360 1.67434 1.68325 1.69131 1.69816 1.70383 1.71529 1.71875 1.74833 1.75719 1.76307 1.78541 1.79728 1.81274 1.83199 1.86467 1.88122 1.89780 1.90461 1.92548 1.95109 1.95717 1.98416 2.00832 2.04478 2.04769 2.08181 2.10992 2.12870 2.13649 2.15769 2.16939 2.18667 2.22403 2.23961 2.29510 2.37142 2.44211 2.44306 2.45014 2.48182 2.48703 2.49525 2.50935 2.51527 2.52528 2.53260 2.55930 2.57120 2.57858 2.59692 2.60159 2.63004 2.63806 2.66136 2.70742 2.72628 2.77939 2.79379 2.81976 2.83885 2.86512 2.87994 2.88611 2.90649 2.91906 2.93776 2.97252 2.97870 3.00247 3.02123 3.03632 3.05883 3.08172 3.11282 3.16686 3.25169 3.29381 3.32953 3.37789 3.39719 3.57641 3.63844 3.76462 3.76953 3.78703 3.79488 3.81062 3.81813 3.83191 3.89843 3.98419 3.99385 4.02238 4.12032 4.83162 4.93743 5.03037 5.05639 5.07265 5.07744 5.13664 5.22038 5.42086 5.48648 5.75122 7.14111 7.91249 7.95688 13.90194 13.95969 13.99589 17.33919 17.34944 17.35596 17.41736 17.45342 17.49758 23.82723 23.86101 23.91061 23.92728 23.93915 35.59633 49.86939 49.89338 49.99371 163.26401 189.09897 189.14985 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.299362 -0.175622 -0.231812 -0.126790 -0.135519 -0.484598 -0.119357 -0.516033 0.018483 -0.428010 -0.363374 -0.302390 0.271235 0.273717 0.294673 0.198934 0.198925 0.209595 0.200392 0.197557 0.197312 0.175069 0.172031 0.176219 -0.00000 1.8994 1.1474 3.3432 4.0126 -102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735 -7.4262 13.7398 -6.3137 22.9724 14.5217 -5.1735 22.5840 -3.3094 -3.0441 0.1217 10.6834 12.8820 3.1252 1.9521 -3.9974 -19.5225 -2536.3063 -969.7903 -558.2298 215.0187 105.0424 90.2170 -13.8463 34.8898 -4.3100 -574.7822 -538.7043 -253.0912 -20.5689 50.4764 30.8555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Dimethoate CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2533228 RMSD=6.416e-10 Dipole=1.0187893,1.1952765,0.15995 Quadrupole=-4.7199114,-0.3466107,5.0665221,12.2636962,3.7384122,-17.6944138 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6174566967 0.5718888871 1.4659696702 0 -2.6469350364 1.3167206921 1.1972494509 0 -1.2408702082 0.151670979 0.5191927776 0 -0.9577849783 0.1543737703 -1.0665067721 0 -1.4448128131 -1.4417906081 0.6367847318 0 2.2220063042 -1.6415885291 -1.4258526148 0 2.2235631481 0.6174220188 -1.2519868741 0 1.6652770307 -0.752195481 0.7131489233 0 2.0391236684 -0.6117563714 -0.7578161449 0 -0.959588244 1.389086139 -1.8352037244 0 -1.6958996768 -2.0797228356 1.9191235445 0 2.4863441563 0.8416231191 -2.669083727 0 2.5849486695 -0.7448701039 1.3039223653 0 1.1810491202 -1.7170905055 0.85049276 0 1.9372577582 1.4075183235 -0.6904667474 0 -0.6045199092 1.1135043823 -2.824960286 0 -0.2880381699 2.1255083921 -1.391116694 0 -1.9727923983 1.7874197043 -1.891841167 0 -2.6373274134 -1.7220072981 2.3384069758 0 -0.8727632438 -1.884491924 2.6091081241 0 -1.7586401118 -3.1440165251 1.7053718568 0 2.5115941122 1.9146732417 -2.8485516431 0 1.7032943573 0.3926851148 -3.2846505657 0 3.4469141572 0.4099829748 -2.9558182052 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dimethoate CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1160.0476411593 24 24 24 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 -0.0278436886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.359053 0.000000 2.127522 1.947850 0.000000 3.011502 3.054320 1.610772 0.000000 2.999235 3.060817 1.610758 2.384563 0.000000 3.979535 6.272069 4.357809 3.669562 4.211883 0.000000 3.157363 5.496320 3.918712 3.220216 4.611377 2.265692 0.000000 1.848747 4.807280 3.049637 3.296892 3.186539 2.382498 2.459531 0.000000 2.892642 5.431432 3.601657 3.108650 3.843395 1.241077 1.337573 1.524212 0.000000 3.748683 3.471044 2.674603 1.454446 3.789463 4.413060 3.326869 4.238998 3.762500 0.000000 3.547959 3.600194 2.673196 3.801314 1.454096 5.170185 5.717755 3.809752 4.824037 5.164278 0.000000 4.545785 6.443974 4.953107 3.860387 5.621098 2.789595 1.458590 3.828042 2.442389 3.587412 6.861273 0.000000 2.373002 5.624424 4.007053 4.356436 4.143640 2.896119 2.918752 1.093098 2.136916 5.193421 4.526143 4.279189 0.000000 2.436365 4.896704 3.076966 3.428101 2.648889 2.504205 3.310167 1.088284 2.131833 4.630726 3.090357 4.542932 1.766846 0.000000 2.662775 4.958482 3.625042 3.176956 4.617203 3.149433 1.010707 2.590072 2.022964 3.114880 5.671917 2.129943 3.004974 3.565051 0.000000 4.494291 4.515631 3.537432 2.033934 4.383983 4.187755 3.273896 4.599025 3.773389 1.087031 5.821868 3.106712 5.538406 4.970863 3.332138 0.000000 3.375885 3.594186 2.907440 2.106966 4.263348 4.526870 2.932886 4.065040 3.648201 1.091105 5.533872 3.313421 4.874050 4.684933 2.440976 1.783317 0.000000 4.411553 3.196640 3.004075 2.092428 4.135276 5.437976 4.403148 5.145014 4.810149 1.090165 5.436443 4.624125 6.115423 5.454237 4.108055 1.788028 1.789812 0.000000 4.076362 3.245951 2.961470 4.234986 2.096695 6.147295 6.480132 4.700468 5.717381 5.469254 1.090892 7.609151 5.412682 4.098038 6.316236 6.231596 5.850802 5.536487 0.000000 3.092140 3.922855 2.940954 4.204087 2.100782 5.090924 5.545707 3.364284 4.629808 5.520485 1.091672 6.824560 3.867560 2.709040 5.442494 6.212007 5.694190 5.911983 1.792587 0.000000 4.417137 4.576618 3.540715 4.382244 2.034192 5.282746 6.225137 4.292846 5.186776 5.807166 1.087358 7.282930 4.978336 3.377678 6.333733 6.323163 6.286398 6.107771 1.787438 1.785475 0.000000 4.899584 6.583045 5.341429 4.279127 6.250326 3.841215 2.077220 4.529255 3.313193 3.654069 7.509256 1.088248 4.931693 5.351914 2.290065 3.217545 3.163307 4.587070 8.163417 7.461473 8.035139 0.000000 4.876428 6.313934 4.816162 3.472506 5.352900 2.804008 2.110191 4.158677 2.739813 3.191341 6.689289 1.092536 4.808986 4.671542 2.795428 2.461077 3.248623 4.171189 7.411592 6.823342 7.028056 1.777633 0.000000 5.252071 7.430016 5.841040 4.799605 6.345459 2.837277 2.107762 4.241015 2.803041 4.650987 7.510807 1.091432 4.496894 4.913918 2.899303 4.114144 4.397862 5.692328 8.342194 7.408956 7.839349 1.774943 1.774441 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,-.6436,1.5372;-2.7864,1.2349,.4694;-1.23,.2226,-.1196;-.1138,.9925,-.9891;-1.4502,-.9735,-1.1757;2.7462,-1.3061,-1.0379;2.6302,.3059,.55;1.087,-1.6069,.6451;2.2136,-.8283,-.0239;.3004,2.3479,-.6624;-2.3655,-2.0688,-.8981;3.6338,1.1581,-.0777;1.5234,-2.2543,1.4102;.6169,-2.2384,-.1063;2.073,.6978,1.2966;1.1479,2.555,-1.3108;.6053,2.4209,.3827;-.5143,3.0427,-.8677;-3.3844,-1.6913,-.8019;-2.0661,-2.594,.011;-2.2891,-2.7338,-1.755;3.7446,2.0586,.5232;3.3288,1.4363,-1.0892;4.5957,.6452,-.1313; 0.9640017 0.4596494 0.3959910 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= 360 RedAO= T EigKep= 1.64D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 369 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25332279859 -1616.25332280 1 1.612670941950e+03 -6.145461292121e+03 1.756507941515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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 5.2073 238.10 0.0011 0.000 60 61 0.68110 -1616.06195660 2 Singlet-A 5.4140 229.01 0.0229 0.000 59 61 0.68042 3 Singlet-A 5.5202 224.60 0.0010 0.000 57 62 0.25772 57 63 0.10243 58 62 -0.19064 60 62 0.57248 4 Singlet-A 5.7394 216.02 0.0131 0.000 56 62 -0.16520 57 61 -0.39284 57 62 -0.16874 58 61 0.40114 60 62 0.14606 60 63 -0.21596 5 Singlet-A 5.8951 210.32 0.0113 0.000 57 62 0.16458 58 62 -0.10695 59 62 0.53130 59 64 -0.11122 59 65 0.23160 60 62 -0.17325 60 64 0.13101 60 65 -0.20505 6 Singlet-A 5.9582 208.09 0.0134 0.000 56 61 0.16385 56 62 0.12308 57 62 0.25272 58 61 0.35873 58 62 -0.21705 59 62 -0.24809 60 62 -0.26300 60 63 0.19032 7 Singlet-A 6.0617 204.54 0.0162 0.000 57 61 -0.10649 59 62 -0.26084 59 63 0.32952 59 64 -0.36171 59 65 0.39120 8 Singlet-A 6.0870 203.69 0.0030 0.000 57 61 0.52838 57 62 -0.18145 58 61 0.38943 9 Singlet-A 6.1983 200.03 0.0860 0.000 55 61 0.10056 59 62 -0.16593 59 63 -0.11041 59 65 -0.20571 59 66 0.13502 59 67 -0.15416 60 63 -0.34039 60 64 0.37933 60 65 -0.23107 10 Singlet-A 6.2790 197.46 0.0145 0.000 58 62 0.21979 60 63 0.38637 60 64 0.42999 60 66 -0.17840 60 67 0.12477 PT6772S 2024-09-17T13:41:52.000 -88.87390 -88.82257 -77.20173 -19.17221 -19.17162 -19.10783 -14.34883 -10.29065 -10.22781 -10.22701 -10.22043 -10.19725 -7.96033 -7.91045 -6.68416 -5.92394 -5.92036 -5.91442 -5.87483 -5.86719 -5.86694 -4.84614 -4.84597 -4.84427 -1.09374 -1.05430 -1.05007 -0.93580 -0.81841 -0.77093 -0.72419 -0.71531 -0.69794 -0.67386 -0.59423 -0.57683 -0.52744 -0.52276 -0.50285 -0.49231 -0.47647 -0.46931 -0.46203 -0.44859 -0.44670 -0.43594 -0.41963 -0.40091 -0.39632 -0.38442 -0.37511 -0.36766 -0.35078 -0.32827 -0.31583 -0.29608 -0.27647 -0.27398 -0.26078 -0.25647 -0.02596 -0.01515 0.00168 0.00441 0.00700 0.01642 0.01832 0.02516 0.03571 0.03731 0.04624 0.04724 0.05264 0.06194 0.06463 0.06948 0.07154 0.07738 0.08221 0.08687 0.09166 0.09430 0.09538 0.10357 0.10676 0.11133 0.11515 0.11936 0.12096 0.13145 0.13735 0.14383 0.14560 0.15427 0.15679 0.16108 0.16587 0.17476 0.17685 0.18133 0.18949 0.19714 0.20155 0.20431 0.21104 0.21568 0.22042 0.22637 0.23131 0.23660 0.24059 0.24112 0.25382 0.26089 0.26715 0.27369 0.27730 0.28436 0.28911 0.28940 0.29400 0.30191 0.31042 0.32120 0.32393 0.32868 0.33579 0.33827 0.34599 0.35080 0.35275 0.35714 0.36859 0.37349 0.37813 0.38151 0.39445 0.41829 0.42629 0.44015 0.45586 0.45992 0.47106 0.47826 0.48936 0.51234 0.52379 0.53071 0.54762 0.55801 0.56891 0.57230 0.59828 0.60644 0.61282 0.62546 0.63280 0.64314 0.64884 0.65873 0.66276 0.66440 0.68889 0.69779 0.70098 0.71764 0.71884 0.73013 0.73818 0.74155 0.75341 0.76681 0.78789 0.80791 0.83035 0.83590 0.83854 0.85758 0.86538 0.86957 0.88064 0.89477 0.90982 0.92191 0.92637 0.94224 0.95238 0.97353 0.99961 1.01087 1.03734 1.04210 1.06516 1.07498 1.09926 1.10999 1.11710 1.13058 1.15209 1.18213 1.19730 1.19944 1.20560 1.23492 1.25657 1.26047 1.27782 1.30479 1.31598 1.35189 1.39088 1.39359 1.41907 1.44348 1.45224 1.46996 1.48955 1.53466 1.54257 1.54703 1.55775 1.56097 1.57500 1.58356 1.58743 1.59574 1.62528 1.62682 1.64915 1.65220 1.66360 1.67434 1.68325 1.69131 1.69816 1.70383 1.71529 1.71875 1.74833 1.75719 1.76307 1.78541 1.79728 1.81274 1.83199 1.86467 1.88122 1.89780 1.90461 1.92548 1.95109 1.95717 1.98416 2.00832 2.04478 2.04769 2.08181 2.10992 2.12870 2.13649 2.15769 2.16939 2.18667 2.22403 2.23961 2.29510 2.37142 2.44211 2.44306 2.45014 2.48182 2.48703 2.49525 2.50935 2.51527 2.52528 2.53260 2.55930 2.57120 2.57858 2.59692 2.60159 2.63004 2.63806 2.66136 2.70742 2.72628 2.77939 2.79379 2.81976 2.83885 2.86512 2.87994 2.88611 2.90649 2.91906 2.93776 2.97252 2.97870 3.00247 3.02123 3.03632 3.05883 3.08172 3.11282 3.16686 3.25169 3.29381 3.32953 3.37789 3.39719 3.57641 3.63844 3.76462 3.76953 3.78703 3.79488 3.81062 3.81813 3.83191 3.89843 3.98419 3.99385 4.02238 4.12032 4.83162 4.93743 5.03037 5.05639 5.07265 5.07744 5.13664 5.22038 5.42086 5.48648 5.75122 7.14111 7.91249 7.95688 13.90194 13.95969 13.99589 17.33919 17.34944 17.35596 17.41736 17.45342 17.49758 23.82723 23.86101 23.91061 23.92728 23.93915 35.59633 49.86939 49.89338 49.99371 163.26401 189.09897 189.14985 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.299362 -0.175622 -0.231812 -0.126790 -0.135519 -0.484598 -0.119357 -0.516033 0.018483 -0.428010 -0.363374 -0.302390 0.271235 0.273717 0.294673 0.198934 0.198925 0.209595 0.200392 0.197557 0.197312 0.175069 0.172031 0.176219 -0.00000 1.8994 1.1474 3.3432 4.0126 -102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735 -7.4262 13.7398 -6.3137 22.9724 14.5217 -5.1735 22.5840 -3.3094 -3.0441 0.1217 10.6834 12.8820 3.1252 1.9521 -3.9974 -19.5225 -2536.3063 -969.7903 -558.2298 215.0187 105.0424 90.2170 -13.8463 34.8898 -4.3100 -574.7822 -538.7043 -253.0912 -20.5689 50.4764 30.8555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Dimethoate CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2533228 RMSD=6.473e-10 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6174566967 0.5718888871 1.4659696702 0 -2.6469350364 1.3167206921 1.1972494509 0 -1.2408702082 0.151670979 0.5191927776 0 -0.9577849783 0.1543737703 -1.0665067721 0 -1.4448128131 -1.4417906081 0.6367847318 0 2.2220063042 -1.6415885291 -1.4258526148 0 2.2235631481 0.6174220188 -1.2519868741 0 1.6652770307 -0.752195481 0.7131489233 0 2.0391236684 -0.6117563714 -0.7578161449 0 -0.959588244 1.389086139 -1.8352037244 0 -1.6958996768 -2.0797228356 1.9191235445 0 2.4863441563 0.8416231191 -2.669083727 0 2.5849486695 -0.7448701039 1.3039223653 0 1.1810491202 -1.7170905055 0.85049276 0 1.9372577582 1.4075183235 -0.6904667474 0 -0.6045199092 1.1135043823 -2.824960286 0 -0.2880381699 2.1255083921 -1.391116694 0 -1.9727923983 1.7874197043 -1.891841167 0 -2.6373274134 -1.7220072981 2.3384069758 0 -0.8727632438 -1.884491924 2.6091081241 0 -1.7586401118 -3.1440165251 1.7053718568 0 2.5115941122 1.9146732417 -2.8485516431 0 1.7032943573 0.3926851148 -3.2846505657 0 3.4469141572 0.4099829748 -2.9558182052 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6175,.5719,1.466;-2.6469,1.3167,1.1972;-1.2409,.1517,.5192;-.9578,.1544,-1.0665;-1.4448,-1.4418,.6368;2.222,-1.6416,-1.4259;2.2236,.6174,-1.252;1.6653,-.7522,.7131;2.0391,-.6118,-.7578;-.9596,1.3891,-1.8352;-1.6959,-2.0797,1.9191;2.4863,.8416,-2.6691;2.5849,-.7449,1.3039;1.181,-1.7171,.8505;1.9373,1.4075,-.6905;-.6045,1.1135,-2.825;-.288,2.1255,-1.3911;-1.9728,1.7874,-1.8918;-2.6373,-1.722,2.3384;-.8728,-1.8845,2.6091;-1.7586,-3.144,1.7054;2.5116,1.9147,-2.8486;1.7033,.3927,-3.2847;3.4469,.41,-2.9558; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimethoate CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 600 A 600 870 672 60 60 1160.0476411593 24 24 24 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 -0.0278436886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.359053 0.000000 2.127522 1.947850 0.000000 3.011502 3.054320 1.610772 0.000000 2.999235 3.060817 1.610758 2.384563 0.000000 3.979535 6.272069 4.357809 3.669562 4.211883 0.000000 3.157363 5.496320 3.918712 3.220216 4.611377 2.265692 0.000000 1.848747 4.807280 3.049637 3.296892 3.186539 2.382498 2.459531 0.000000 2.892642 5.431432 3.601657 3.108650 3.843395 1.241077 1.337573 1.524212 0.000000 3.748683 3.471044 2.674603 1.454446 3.789463 4.413060 3.326869 4.238998 3.762500 0.000000 3.547959 3.600194 2.673196 3.801314 1.454096 5.170185 5.717755 3.809752 4.824037 5.164278 0.000000 4.545785 6.443974 4.953107 3.860387 5.621098 2.789595 1.458590 3.828042 2.442389 3.587412 6.861273 0.000000 2.373002 5.624424 4.007053 4.356436 4.143640 2.896119 2.918752 1.093098 2.136916 5.193421 4.526143 4.279189 0.000000 2.436365 4.896704 3.076966 3.428101 2.648889 2.504205 3.310167 1.088284 2.131833 4.630726 3.090357 4.542932 1.766846 0.000000 2.662775 4.958482 3.625042 3.176956 4.617203 3.149433 1.010707 2.590072 2.022964 3.114880 5.671917 2.129943 3.004974 3.565051 0.000000 4.494291 4.515631 3.537432 2.033934 4.383983 4.187755 3.273896 4.599025 3.773389 1.087031 5.821868 3.106712 5.538406 4.970863 3.332138 0.000000 3.375885 3.594186 2.907440 2.106966 4.263348 4.526870 2.932886 4.065040 3.648201 1.091105 5.533872 3.313421 4.874050 4.684933 2.440976 1.783317 0.000000 4.411553 3.196640 3.004075 2.092428 4.135276 5.437976 4.403148 5.145014 4.810149 1.090165 5.436443 4.624125 6.115423 5.454237 4.108055 1.788028 1.789812 0.000000 4.076362 3.245951 2.961470 4.234986 2.096695 6.147295 6.480132 4.700468 5.717381 5.469254 1.090892 7.609151 5.412682 4.098038 6.316236 6.231596 5.850802 5.536487 0.000000 3.092140 3.922855 2.940954 4.204087 2.100782 5.090924 5.545707 3.364284 4.629808 5.520485 1.091672 6.824560 3.867560 2.709040 5.442494 6.212007 5.694190 5.911983 1.792587 0.000000 4.417137 4.576618 3.540715 4.382244 2.034192 5.282746 6.225137 4.292846 5.186776 5.807166 1.087358 7.282930 4.978336 3.377678 6.333733 6.323163 6.286398 6.107771 1.787438 1.785475 0.000000 4.899584 6.583045 5.341429 4.279127 6.250326 3.841215 2.077220 4.529255 3.313193 3.654069 7.509256 1.088248 4.931693 5.351914 2.290065 3.217545 3.163307 4.587070 8.163417 7.461473 8.035139 0.000000 4.876428 6.313934 4.816162 3.472506 5.352900 2.804008 2.110191 4.158677 2.739813 3.191341 6.689289 1.092536 4.808986 4.671542 2.795428 2.461077 3.248623 4.171189 7.411592 6.823342 7.028056 1.777633 0.000000 5.252071 7.430016 5.841040 4.799605 6.345459 2.837277 2.107762 4.241015 2.803041 4.650987 7.510807 1.091432 4.496894 4.913918 2.899303 4.114144 4.397862 5.692328 8.342194 7.408956 7.839349 1.774943 1.774441 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2146,-.6436,1.5372;-2.7864,1.2349,.4694;-1.23,.2226,-.1196;-.1138,.9925,-.9891;-1.4502,-.9735,-1.1757;2.7462,-1.3061,-1.0379;2.6302,.3059,.55;1.087,-1.6069,.6451;2.2136,-.8283,-.0239;.3004,2.3479,-.6624;-2.3655,-2.0688,-.8981;3.6338,1.1581,-.0777;1.5234,-2.2543,1.4102;.6169,-2.2384,-.1063;2.073,.6978,1.2966;1.1479,2.555,-1.3108;.6053,2.4209,.3827;-.5143,3.0427,-.8677;-3.3844,-1.6913,-.8019;-2.0661,-2.594,.011;-2.2891,-2.7338,-1.755;3.7446,2.0586,.5232;3.3288,1.4363,-1.0892;4.5957,.6452,-.1313; 0.9640017 0.4596494 0.3959910 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= 600 RedAO= T EigKep= 1.12D-05 NBF= 600 NBsUse= 600 1.00D-06 EigRej= -1.00D+00 NBFU= 600 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= 665 664 664 664 665 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.25686331705 -1616.32430022547 -0.067436908416 -1616.32067998762 0.003620237852 -1616.32686334734 -0.006183359721 -1616.32696288773 -0.000099540392 -1616.32696765947 -0.000004771743 -1616.32696858063 -0.000000921154 -1616.32696865304 -0.000000072408 -1616.32696866356 -0.000000010529 -1616.32696866399 -0.000000000428 -1616.32696866408 -0.000000000092 -1616.32696866 11 1.612397468145e+03 -6.145833064397e+03 1.757079541731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414662773 LenY= 1414210517 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. PT5756.800S 2024-09-17T14:05:11.000 -88.87040 -88.81877 -77.18759 -19.16951 -19.16895 -19.10648 -14.34712 -10.28728 -10.22445 -10.22376 -10.21701 -10.19546 -7.95582 -7.90612 -6.66618 -5.91904 -5.91581 -5.91081 -5.86950 -5.86346 -5.86330 -4.82850 -4.82841 -4.82658 -1.08513 -1.05034 -1.04315 -0.93313 -0.81215 -0.76326 -0.71946 -0.71025 -0.69438 -0.66982 -0.59186 -0.57227 -0.52367 -0.51836 -0.49935 -0.48911 -0.47433 -0.46732 -0.45989 -0.44538 -0.44411 -0.43405 -0.41756 -0.39759 -0.39493 -0.38123 -0.37317 -0.36468 -0.34827 -0.32661 -0.31308 -0.29415 -0.27526 -0.27266 -0.25910 -0.25501 -0.02211 -0.01535 0.00130 0.00383 0.00663 0.01562 0.01852 0.02389 0.03433 0.03642 0.04481 0.04519 0.05079 0.06024 0.06282 0.06701 0.06949 0.07629 0.07904 0.08491 0.08937 0.09203 0.09376 0.10111 0.10302 0.10916 0.11246 0.11671 0.11853 0.12651 0.13281 0.13948 0.14191 0.14494 0.14975 0.15556 0.15838 0.16674 0.17086 0.17480 0.18264 0.18934 0.19373 0.19707 0.20103 0.20440 0.21145 0.21765 0.21859 0.22691 0.22724 0.23153 0.23234 0.23354 0.24291 0.25174 0.25393 0.25675 0.26198 0.26877 0.27663 0.28027 0.28283 0.28975 0.29603 0.29759 0.30211 0.30375 0.31092 0.31557 0.32001 0.32580 0.33246 0.33556 0.33908 0.34043 0.34899 0.34995 0.35673 0.35960 0.36864 0.37607 0.38122 0.38502 0.39625 0.40104 0.40664 0.42305 0.42483 0.43184 0.43533 0.44079 0.45841 0.46141 0.46852 0.47347 0.47819 0.48417 0.49135 0.50564 0.51223 0.51887 0.52595 0.52879 0.53617 0.53923 0.54870 0.55379 0.56795 0.57089 0.57614 0.58664 0.59191 0.59613 0.59808 0.61237 0.61807 0.62376 0.63431 0.63932 0.64593 0.64785 0.65481 0.66759 0.67315 0.68163 0.68761 0.69420 0.70377 0.70847 0.71586 0.72380 0.72867 0.74093 0.74448 0.75200 0.77437 0.77699 0.78372 0.78909 0.81125 0.82004 0.83529 0.83978 0.84959 0.85829 0.86827 0.87442 0.88802 0.89920 0.90516 0.91122 0.91692 0.92283 0.94006 0.95108 0.95237 0.96573 0.97439 0.97914 0.98300 0.99152 0.99538 1.00522 1.01317 1.01792 1.03310 1.03805 1.04590 1.05660 1.05966 1.06766 1.07211 1.07834 1.08210 1.08891 1.09520 1.10214 1.10887 1.11397 1.11865 1.12997 1.14199 1.14926 1.15066 1.15853 1.16070 1.16606 1.17769 1.18541 1.19020 1.19677 1.20405 1.21058 1.21467 1.22965 1.23361 1.24262 1.25679 1.26320 1.27075 1.28035 1.28855 1.29127 1.30163 1.31808 1.32870 1.33275 1.34259 1.34341 1.34959 1.35916 1.36441 1.38380 1.39298 1.40290 1.42072 1.42151 1.43235 1.43522 1.45166 1.45711 1.46581 1.47792 1.48100 1.49622 1.50342 1.51455 1.52942 1.53494 1.55187 1.55812 1.57561 1.58096 1.62924 1.63638 1.65017 1.66153 1.68064 1.69547 1.70232 1.71789 1.73205 1.74317 1.75125 1.75719 1.76885 1.78325 1.80993 1.81979 1.83465 1.84423 1.86025 1.87315 1.90184 1.90659 1.91740 1.92317 1.93216 1.94505 1.95208 1.95669 1.98015 1.99874 2.00714 2.01940 2.02631 2.05508 2.06136 2.07719 2.08158 2.08675 2.09189 2.11668 2.12357 2.13424 2.14533 2.15869 2.17110 2.19064 2.20670 2.23857 2.24369 2.27405 2.27880 2.29159 2.29887 2.30735 2.31806 2.34227 2.37072 2.40439 2.41592 2.43702 2.44776 2.46371 2.47032 2.50222 2.51721 2.54300 2.59271 2.68701 2.71817 2.73536 2.76595 2.78945 2.79488 2.82102 2.82908 2.84100 2.85591 2.86762 2.87846 2.90065 2.91603 2.93052 2.94545 2.96768 2.99759 3.00450 3.01160 3.03062 3.04531 3.06658 3.07720 3.08450 3.10271 3.12652 3.13381 3.17874 3.19721 3.24325 3.24692 3.27166 3.29346 3.30859 3.31686 3.32373 3.33421 3.35844 3.36376 3.37087 3.40255 3.40756 3.42457 3.43466 3.45947 3.52217 3.53455 3.54633 3.56565 3.57208 3.58040 3.59078 3.60854 3.62248 3.64335 3.66326 3.67907 3.68423 3.70181 3.71690 3.75820 3.76276 3.78252 3.79480 3.80258 3.83201 3.85116 3.86789 3.88680 3.92640 3.95982 4.03385 4.04873 4.09463 4.12190 4.16423 4.17467 4.18294 4.19465 4.22138 4.23680 4.24211 4.26042 4.27097 4.28720 4.29346 4.30185 4.32320 4.33123 4.34443 4.35045 4.41289 4.41797 4.42344 4.43017 4.43874 4.45373 4.45892 4.47117 4.47975 4.48115 4.50702 4.51605 4.55853 4.58080 4.58518 4.59601 4.67748 4.68444 4.71022 4.73161 4.74190 4.75756 4.79642 4.79709 4.81301 4.83293 4.85207 4.86425 4.92426 4.92874 4.95665 4.99900 5.04398 5.05761 5.10117 5.12535 5.13385 5.15613 5.16291 5.23376 5.24697 5.27213 5.27390 5.33317 5.35787 5.39310 5.39714 5.43334 5.47431 5.48702 5.52722 5.54124 5.57132 5.58220 5.59140 5.60381 5.61007 5.63218 5.66317 5.69063 5.72957 5.76311 5.78069 5.78896 5.81581 5.82934 5.84739 5.85728 5.87182 5.99764 6.03495 6.25370 6.25933 6.29015 6.36430 6.42462 6.69141 6.89750 7.14145 7.24523 7.26771 7.28811 7.29317 7.33158 7.33503 7.35379 7.38371 7.45981 7.59750 7.62089 7.80298 7.89260 7.92046 7.93021 7.94239 7.94783 7.95801 7.99534 8.03038 8.05849 8.10742 8.14404 8.16022 8.16992 8.28728 8.42516 10.39862 10.61343 10.79161 11.15526 11.32604 14.19548 14.25462 14.29990 14.38233 14.39374 14.39998 14.41116 14.41988 14.44903 14.46100 14.50408 14.65971 14.69778 14.75839 14.80750 14.84315 14.94208 15.08371 17.44005 17.47575 17.51989 17.76060 17.78584 17.90675 24.25117 24.26511 24.28282 24.37643 25.12770 36.16151 50.11463 50.14517 50.41515 164.06304 189.30875 189.32766 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 S S P O O O N C C C C C H H H H H H H H H H H H -0.384959 -0.630239 1.038678 -0.480429 -0.522942 -0.873413 -0.654865 -0.282326 0.871992 -0.127852 -0.144476 -0.069693 0.194750 0.226151 0.266022 0.179970 0.182478 0.177170 0.180294 0.191593 0.170712 0.162608 0.171088 0.157688 -0.00000 2.0118 1.0981 3.1449 3.8915 -102.5468 -81.7237 -100.3079 22.5842 14.4321 -5.0556 -7.6874 13.1358 -5.4484 22.5842 14.4321 -5.0556 22.4160 -3.4680 -3.9272 0.1625 11.0504 13.2458 2.6071 1.7019 -3.7880 -19.2169 -2532.1619 -973.2336 -551.8946 208.9443 105.2621 86.7946 -13.7607 35.6760 -4.3155 -575.5842 -535.6487 -252.2098 -20.2086 49.5372 30.6158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Dimethoate CONF61water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3269687 RMSD=5.701e-09 Dipole=1.0293609,1.129162,0.0971939 Quadrupole=-4.6975597,-0.2361583,4.933718,12.3548808,3.9261623,-17.0916865 PG=C01 [X(C5H12N1O3P1S2)] 0 0.6174566967 0.5718888871 1.4659696702 0 -2.6469350364 1.3167206921 1.1972494509 0 -1.2408702082 0.151670979 0.5191927776 0 -0.9577849783 0.1543737703 -1.0665067721 0 -1.4448128131 -1.4417906081 0.6367847318 0 2.2220063042 -1.6415885291 -1.4258526148 0 2.2235631481 0.6174220188 -1.2519868741 0 1.6652770307 -0.752195481 0.7131489233 0 2.0391236684 -0.6117563714 -0.7578161449 0 -0.959588244 1.389086139 -1.8352037244 0 -1.6958996768 -2.0797228356 1.9191235445 0 2.4863441563 0.8416231191 -2.669083727 0 2.5849486695 -0.7448701039 1.3039223653 0 1.1810491202 -1.7170905055 0.85049276 0 1.9372577582 1.4075183235 -0.6904667474 0 -0.6045199092 1.1135043823 -2.824960286 0 -0.2880381699 2.1255083921 -1.391116694 0 -1.9727923983 1.7874197043 -1.891841167 0 -2.6373274134 -1.7220072981 2.3384069758 0 -0.8727632438 -1.884491924 2.6091081241 0 -1.7586401118 -3.1440165251 1.7053718568 0 2.5115941122 1.9146732417 -2.8485516431 0 1.7032943573 0.3926851148 -3.2846505657 0 3.4469141572 0.4099829748 -2.9558182052