Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization Dimethoate CONF4 gas EM64L-G16RevC.01 4-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 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:-.4325,-1.3622,-.9623;-.9205,1.9903,-.5494;-1.0377,.2435,.2388;-2.4966,-.2779,.6532;-.2356,.1371,1.6103;2.7068,-1.4166,-.105;2.4206,.8192,-.3095;1.0788,-.6444,-1.6781;2.1548,-.4662,-.6151;-3.6048,-.0741,-.2178;-.0711,-1.0884,2.3259;3.3072,1.166,.7729;1.4214,-1.378,-2.4077;.8184,.2744,-2.2039;1.7669,1.5222,-.6188;-4.4757,-.491,.2813;-3.4603,-.586,-1.1712;-3.7641,.9879,-.4051;.5196,-.8496,3.2063;.4639,-1.8244,1.7261;-1.0324,-1.4955,2.6396;3.6112,2.2046,.6647;4.1957,.5404,.7442;2.8312,1.0434,1.7482; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476255/Gau-1573489.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476255/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dimethoate CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2.0946 1.8198 1.9199 1.6038 1.5924 1.4242 1.4287 1.2117 1.3477 1.4415 1.0086 1.5229 1.0899 1.0902 1.0869 1.0917 1.0901 1.0867 1.0898 1.0901 1.0875 1.087 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.3878 116.3862 99.3097 107.2822 117.2245 112.5574 102.3519 120.2119 123.1458 121.4043 117.8703 117.4612 110.9976 104.9995 108.8892 108.9006 114.0058 108.6358 124.2457 121.5997 114.1545 106.719 111.3445 110.994 109.1016 109.5992 109.0352 106.2527 111.1077 111.2794 109.1212 109.1657 109.8177 109.0881 110.146 112.0533 108.5698 108.5344 108.3739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43.2671 170.0527 -83.805 68.0553 -174.4255 -58.2366 -83.4304 42.7828 166.4442 -44.9224 -174.211 59.0565 -178.9513 62.0866 -59.5833 179.5817 61.0087 -61.6984 -6.6071 173.3568 -165.6789 14.2849 163.4062 44.3347 -76.388 -37.4401 -156.5116 82.7657 69.0433 -110.9216 -46.0714 133.9636 -167.5531 12.4819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1183.2406653276 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= 1.85D-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) 0.00055 0.00192 0.00412 0.00712 0.01036 0.01514 0.02350 0.02483 0.03289 0.03870 0.04044 0.06589 0.07252 0.07581 0.07792 0.10236 0.10292 0.10735 0.10740 0.11688 0.12336 0.12595 0.14044 0.14498 0.15182 0.15579 0.15865 0.15890 0.15985 0.16001 0.16038 0.16098 0.16307 0.16880 0.20151 0.21641 0.21829 0.22419 0.23601 0.24472 0.25121 0.25343 0.25791 0.27224 0.30416 0.34569 0.34635 0.34712 0.34803 0.34807 0.34856 0.35089 0.35120 0.35181 0.35188 0.35202 0.37264 0.39367 0.41845 0.46073 0.46428 0.47959 0.49270 0.51756 0.55036 0.99053 -2.23004970e-08 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 4.03161 3.49105 3.67417 3.05513 3.02971 2.73035 2.74426 2.30943 2.56589 2.75090 1.91187 2.89111 2.05925 2.06059 2.05610 2.06463 2.06264 2.05612 2.06149 2.06178 2.06046 2.05781 2.06950 1.73757 2.03529 1.74236 1.87208 2.05524 1.95641 1.77153 2.13025 2.15957 2.11255 2.04908 2.04373 1.94679 1.82033 1.89759 1.89189 1.98401 1.91608 2.16372 2.12069 1.99877 1.84491 1.92784 1.92350 1.92080 1.92548 1.92018 1.83662 1.91410 1.92650 1.92335 1.92264 1.93812 1.90764 1.90342 1.93551 1.91098 1.90701 1.89915 0.83219 3.06599 -1.37743 1.12363 -3.12115 -1.07779 -1.42746 0.79304 2.93526 -0.78044 -3.03590 1.03857 -3.09767 1.10828 -1.01716 -2.96527 1.24946 -0.89134 -0.16869 2.96695 -2.88473 0.25091 2.77878 0.69014 -1.40090 -0.78712 -2.87575 1.31638 1.24801 -1.88780 -0.74645 2.40093 -2.88210 0.26527 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00009 0.00004 0.00003 -0.00008 0.00003 -0.00005 0.00002 0.00003 -0.00008 -0.00004 -0.00007 -0.00005 0.00003 0.00004 -0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00003 -0.00000 0.00012 0.00021 0.00023 -0.00001 0.00005 0.00004 -0.00017 -0.00008 -0.00011 -0.00051 -0.00046 -0.00048 -0.00041 -0.00041 -0.00040 0.00005 0.00006 0.00008 -0.00011 -0.00000 0.00030 0.00041 -0.00002 -0.00000 0.00002 -0.00043 -0.00042 -0.00040 -0.00038 -0.00048 -0.00046 -0.00057 -0.00042 -0.00053 0.00008 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00004 0.00003 -0.00005 0.00005 0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00018 0.00008 0.00009 -0.00024 -0.00028 -0.00031 -0.00001 -0.00008 -0.00004 -0.00010 -0.00015 -0.00013 -0.00010 -0.00010 -0.00010 0.00011 0.00013 0.00008 0.00008 0.00004 0.00009 0.00005 0.00007 0.00005 0.00007 0.00006 0.00004 0.00005 0.00003 0.00007 0.00006 0.00010 0.00009 0.00013 0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00012 0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00005 -0.00006 -0.00007 -0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00030 0.00029 0.00031 -0.00026 -0.00022 -0.00027 -0.00019 -0.00017 -0.00015 -0.00061 -0.00061 -0.00061 -0.00051 -0.00051 -0.00051 0.00016 0.00019 0.00016 -0.00003 0.00004 0.00039 0.00046 0.00005 0.00005 0.00008 -0.00038 -0.00038 -0.00035 -0.00035 -0.00042 -0.00040 -0.00047 -0.00033 -0.00040 4.03162 3.49102 3.67413 3.05515 3.02974 2.73032 2.74428 2.30942 2.56589 2.75091 1.91186 2.89110 2.05926 2.06059 2.05610 2.06463 2.06264 2.05611 2.06149 2.06177 2.06046 2.05780 2.06950 1.73745 2.03532 1.74235 1.87203 2.05522 1.95641 1.77157 2.13022 2.15952 2.11249 2.04900 2.04369 1.94685 1.82035 1.89758 1.89188 1.98399 1.91604 2.16371 2.12070 1.99876 1.84491 1.92786 1.92350 1.92079 1.92548 1.92016 1.83661 1.91410 1.92651 1.92332 1.92264 1.93814 1.90764 1.90340 1.93550 1.91099 1.90704 1.89914 0.83249 3.06627 -1.37711 1.12337 -3.12138 -1.07806 -1.42764 0.79287 2.93511 -0.78104 -3.03651 1.03795 -3.09818 1.10776 -1.01766 -2.96511 1.24966 -0.89118 -0.16872 2.96699 -2.88434 0.25137 2.77883 0.69019 -1.40082 -0.78750 -2.87613 1.31604 1.24766 -1.88821 -0.74685 2.40046 -2.88244 0.26487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001678 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.008213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.1334 1.8474 1.9443 1.6167 1.6033 1.4448 1.4522 1.2221 1.3578 1.4557 1.0117 1.5299 1.0897 1.0904 1.088 1.0926 1.0915 1.0881 1.0909 1.091 1.0903 1.0889 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.5557 116.6134 99.8298 107.2621 117.7568 112.0942 101.5012 122.0546 123.7345 121.0401 117.4034 117.0969 111.5429 104.2972 108.7239 108.3971 113.6753 109.7831 123.9718 121.5065 114.5209 105.7056 110.457 110.2082 110.0538 110.3217 110.0183 105.2306 109.6696 110.3805 110.1998 110.159 111.0463 109.2999 109.0578 110.8964 109.4909 109.2635 108.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47.6809 175.6681 -78.9206 64.379 -178.829 -61.7528 -81.7872 45.4377 168.178 -44.7156 -173.9443 59.5055 -177.4834 63.4995 -58.2789 -169.8976 71.5891 -51.0702 -9.6653 169.994 -165.283 14.3762 159.2121 39.5422 -80.2659 -45.0987 -164.7685 75.4233 71.5057 -108.1628 -42.7683 137.5632 -165.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0279203334 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:-.4325,-1.3622,-.9623;-.9205,1.9902,-.5494;-1.0377,.2435,.2388;-2.4966,-.2779,.6532;-.2356,.1371,1.6103;2.7068,-1.4166,-.105;2.4206,.8192,-.3095;1.0788,-.6444,-1.6781;2.1548,-.4662,-.6151;-3.6048,-.0741,-.2178;-.071,-1.0884,2.3259;3.3072,1.166,.7729;1.4214,-1.378,-2.4077;.8184,.2744,-2.2039;1.7669,1.5222,-.6188;-4.4757,-.491,.2813;-3.4603,-.586,-1.1712;-3.7641,.9879,-.4051;.5196,-.8496,3.2063;.4639,-1.8244,1.7261;-1.0324,-1.4955,2.6396;3.6112,2.2046,.6647;4.1957,.5404,.7442;2.8312,1.0434,1.7482; 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0.9417615 0.4767518 0.4546959 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. 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= 1.84D-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 -6.48206779e-01 8.49560030e-02 -1.30001590e-02 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 -0.004505754 -0.011258603 -0.005555996 0.000887490 0.013914351 -0.004549704 0.001262705 -0.000360532 -0.000212972 -0.000634930 -0.002680197 0.008285825 0.001662424 0.005988046 0.002174309 0.008191469 -0.012294487 0.007077319 -0.000121419 0.005614587 -0.001722475 0.002897782 0.000868051 -0.006644522 -0.005330392 0.004352486 -0.007934048 -0.012347226 0.000302790 -0.006234170 0.002619300 -0.009935055 0.009110465 0.005304234 0.003588387 0.005360023 0.000777004 -0.000955800 0.000861749 0.000257912 0.000568914 0.000227470 -0.001559625 0.001204636 -0.000795562 -0.000444678 -0.000742681 0.001612105 0.001553780 -0.001050694 -0.000685231 0.000389367 0.001452400 0.000621978 0.000928682 0.001429430 0.000725811 0.001159240 0.000261571 -0.001723252 -0.002407528 0.000801174 -0.000649017 0.000412999 0.002236791 -0.000296091 0.000764314 -0.002191886 -0.000572953 -0.001717151 -0.001113679 0.001518940 0.013914351 0.004533680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.23572994630 -1616.23573111076 -0.000001164455 -1616.23573111621 -0.000000005452 -1616.23573112464 -0.000000008426 -1616.23573112561 -0.000000000974 -1616.23573112575 -0.000000000144 -1616.23573112584 -0.000000000082 -1616.23573112583 0.000000000005 -1616.23573113 8 1.612734816070e+03 -6.174815591721e+03 1.771231322533e+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) PT31881S Wed Sep 4 18:51:34 2024 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 0.353117 -0.067781 -0.589498 -0.051267 0.047056 -0.299413 -0.058682 -0.459257 -0.209494 -0.296553 -0.340403 -0.267639 0.230356 0.244351 0.240120 0.165537 0.168312 0.188711 0.162526 0.205769 0.176456 0.137691 0.166352 0.153633 -0.00000 -88.87377 -88.82269 -77.20301 -19.17715 -19.17288 -19.09666 -14.34697 -10.28392 -10.24637 -10.23724 -10.22797 -10.20424 -7.96025 -7.91056 -6.68538 -5.92381 -5.92070 -5.91396 -5.87505 -5.86740 -5.86679 -4.84779 -4.84684 -4.84540 -1.09685 -1.05600 -1.04981 -0.93356 -0.82304 -0.77696 -0.72666 -0.72451 -0.70832 -0.67316 -0.59512 -0.58113 -0.53741 -0.52818 -0.50117 -0.49535 -0.48753 -0.47686 -0.46918 -0.45992 -0.45322 -0.43433 -0.42501 -0.41041 -0.40042 -0.38808 -0.37248 -0.36763 -0.35584 -0.33176 -0.32154 -0.29010 -0.27558 -0.26660 -0.25963 -0.25067 -0.03525 -0.02225 -0.00277 0.00078 0.00386 0.00882 0.01726 0.02063 0.03294 0.03816 0.04053 0.04603 0.05111 0.05747 0.05899 0.06845 0.07107 0.07550 0.08036 0.08342 0.08543 0.08784 0.09059 0.09494 0.10032 0.10576 0.10976 0.11757 0.11958 0.12503 0.13322 0.13897 0.14424 0.14662 0.14799 0.15810 0.15922 0.16856 0.17778 0.18112 0.18632 0.19120 0.19639 0.19972 0.20136 0.20832 0.20869 0.21312 0.21522 0.22059 0.23482 0.24231 0.25104 0.25950 0.26334 0.26781 0.27754 0.28170 0.28893 0.29522 0.29924 0.30286 0.30590 0.31404 0.31728 0.32561 0.33116 0.33932 0.34845 0.35721 0.36040 0.36417 0.36765 0.37412 0.38098 0.39232 0.40051 0.40509 0.41739 0.43373 0.44371 0.45037 0.46043 0.47464 0.48818 0.49408 0.50864 0.51919 0.53277 0.54017 0.56063 0.57288 0.58716 0.59348 0.59406 0.61381 0.62159 0.62959 0.63962 0.64750 0.65924 0.66343 0.67380 0.68749 0.69208 0.70410 0.70902 0.71188 0.72396 0.73413 0.74905 0.77406 0.79001 0.79251 0.80427 0.82212 0.83976 0.84730 0.86282 0.86982 0.88824 0.89495 0.91299 0.93279 0.93666 0.96351 0.96886 0.98579 0.99616 1.02496 1.04122 1.04179 1.05402 1.07865 1.08801 1.10811 1.12446 1.14797 1.16563 1.17979 1.19146 1.20420 1.21484 1.22492 1.25329 1.25616 1.27856 1.29570 1.30370 1.32852 1.35735 1.38704 1.39449 1.42057 1.45427 1.46429 1.50302 1.51389 1.52483 1.54225 1.54485 1.56407 1.56962 1.57077 1.57795 1.59249 1.60405 1.62692 1.63305 1.64577 1.65662 1.66698 1.66949 1.68931 1.70291 1.71279 1.72139 1.72575 1.73756 1.75165 1.76779 1.77631 1.79630 1.80103 1.82766 1.83574 1.85178 1.88643 1.89986 1.93815 1.95108 1.95961 1.99028 1.99435 2.01452 2.03952 2.06462 2.10309 2.10991 2.14864 2.15017 2.15945 2.17592 2.19612 2.21938 2.28432 2.39449 2.41561 2.41673 2.43674 2.44537 2.46790 2.47145 2.49107 2.50027 2.51120 2.52545 2.53146 2.55230 2.55637 2.57145 2.60167 2.61409 2.63448 2.63632 2.68264 2.73799 2.75897 2.78951 2.80140 2.82776 2.85002 2.87613 2.88276 2.90317 2.91836 2.93907 2.95823 2.96545 2.98996 3.02557 3.05287 3.07114 3.07592 3.09887 3.14849 3.22555 3.25680 3.36518 3.38929 3.40459 3.55300 3.61262 3.75988 3.77134 3.77504 3.78444 3.79367 3.81080 3.82801 3.87981 3.97721 4.00777 4.00920 4.13047 4.82309 4.93847 4.99002 5.04644 5.05422 5.09985 5.13684 5.23101 5.45317 5.46811 5.79672 7.15891 7.92893 7.96753 13.91709 13.98214 13.99072 17.32690 17.35909 17.39003 17.45077 17.46079 17.49358 23.82177 23.86320 23.88704 23.91201 23.93068 35.58171 49.86911 49.88680 50.03119 163.28648 189.11673 189.16382 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 0.363107 -0.064783 -0.598068 -0.059223 0.038992 -0.295505 -0.065076 -0.438395 -0.261986 -0.284192 -0.329471 -0.267845 0.231803 0.245063 0.241618 0.168218 0.168079 0.188582 0.162708 0.209308 0.180991 0.140487 0.170599 0.154989 -0.00000 -7.02402682e-01 -7.57851369e-03 4.96327997e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7853 -0.0193 0.1262 1.7899 -89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109 3.4739 -7.7199 4.2459 11.4542 -0.7269 0.5109 -64.1439 -0.4460 20.4284 1.6226 19.4063 1.5816 13.4310 -13.6699 1.8012 5.7964 -2052.8174 -883.1232 -712.8056 105.1312 16.2955 38.9076 -0.4607 -15.4683 -2.9504 -533.9069 -496.6172 -261.0517 18.8520 -10.7115 -5.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2357311 4.668E-9 7.44E-6 3.3316349,-6.4856116,3.1539767,8.1221482,0.1840824,-0.4332586 C01 [X(C5H12N1O3P1S2)] -0.7020599 0.0196418 0.0511511 0.000012104 -0.000013241 -0.000017729 -0.000005538 -0.000017820 0.000006333 0.000004568 0.000034670 0.000003110 -0.000014482 -0.000005828 0.000002756 0.000009881 0.000006288 -0.000015140 -0.000000407 0.000000228 0.000004940 -0.000000312 -0.000001525 -0.000001944 -0.000010764 -0.000005849 0.000017667 0.000000592 0.000009033 -0.000004301 0.000011744 0.000000955 0.000005821 -0.000006459 -0.000007224 0.000007824 0.000000522 0.000003595 -0.000005179 0.000004544 0.000001585 -0.000004195 -0.000000034 -0.000002684 -0.000002793 -0.000002293 -0.000003746 0.000002902 -0.000000969 -0.000002724 -0.000001739 -0.000000795 -0.000000951 -0.000001622 -0.000002508 -0.000002530 -0.000001352 -0.000000638 0.000001088 -0.000000270 0.000000724 0.000002873 0.000003220 0.000001466 0.000001423 0.000000596 -0.000000412 0.000000803 -0.000000939 -0.000001777 0.000000780 0.000001660 0.000001244 0.000000801 0.000000372 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:-.4669,-1.341,-1.0671;-.9241,2.0696,-.6125;-1.0291,.2968,.179;-2.4773,-.2204,.6779;-.1684,.1864,1.5271;2.7037,-1.4529,-.0966;2.4219,.7976,-.3148;1.1233,-.6833,-1.7392;2.1655,-.4968,-.6349;-3.6659,-.0682,-.1294;.0344,-1.0537,2.2551;3.2205,1.1378,.8538;1.4734,-1.4637,-2.4143;.9153,.2265,-2.3032;1.7717,1.4973,-.6482;-4.483,-.4602,.4726;-3.5745,-.6408,-1.0554;-3.8346,.9859,-.357;.4939,-.7604,3.1968;.7075,-1.7032,1.6937;-.9213,-1.5462,2.4403;3.6153,2.1477,.7389;4.0458,.4324,.9381;2.618,1.0872,1.7669; Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization Dimethoate CONF4 gas 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:-.4669,-1.341,-1.0671;-.9241,2.0696,-.6125;-1.0291,.2968,.179;-2.4773,-.2204,.6779;-.1684,.1864,1.5271;2.7037,-1.4529,-.0966;2.4219,.7976,-.3148;1.1233,-.6833,-1.7392;2.1655,-.4968,-.6349;-3.6659,-.0682,-.1294;.0344,-1.0537,2.2551;3.2205,1.1378,.8538;1.4734,-1.4637,-2.4143;.9153,.2265,-2.3032;1.7717,1.4973,-.6482;-4.483,-.4602,.4726;-3.5745,-.6408,-1.0554;-3.8346,.9859,-.357;.4939,-.7604,3.1968;.7075,-1.7032,1.6937;-.9213,-1.5462,2.4403;3.6153,2.1477,.7389;4.0458,.4324,.9381;2.618,1.0872,1.7669; Optimization Dimethoate CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2.1334 1.8474 1.9443 1.6167 1.6033 1.4448 1.4522 1.2221 1.3578 1.4557 1.0117 1.5299 1.0897 1.0904 1.088 1.0926 1.0915 1.0881 1.0909 1.091 1.0903 1.0889 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.5557 116.6134 99.8298 107.2621 117.7568 112.0942 101.5012 122.0546 123.7345 121.0401 117.4034 117.0969 111.5429 104.2972 108.7239 108.3971 113.6753 109.7831 123.9718 121.5065 114.5209 105.7056 110.457 110.2082 110.0538 110.3217 110.0183 105.2306 109.6696 110.3805 110.1998 110.159 111.0463 109.2999 109.0578 110.8964 109.4909 109.2635 108.8133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47.6809 175.6681 -78.9206 64.379 -178.829 -61.7528 -81.7872 45.4377 168.178 -44.7156 -173.9443 59.5055 -177.4834 63.4995 -58.2789 -169.8976 71.5891 -51.0702 -9.6653 169.994 -165.283 14.3762 159.2121 39.5422 -80.2659 -45.0987 -164.7685 75.4233 71.5057 -108.1628 -42.7683 137.5632 -165.1324 15.199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00166 0.00191 0.00329 0.00521 0.00707 0.00810 0.01162 0.01774 0.03782 0.04129 0.04997 0.06067 0.06129 0.07120 0.08436 0.08471 0.08508 0.08521 0.08921 0.10515 0.11395 0.11947 0.12047 0.12607 0.12941 0.13037 0.13089 0.13695 0.14690 0.15144 0.17286 0.17620 0.17864 0.18520 0.18652 0.18782 0.18988 0.19553 0.20274 0.20686 0.21607 0.22294 0.23367 0.27213 0.30786 0.32282 0.32576 0.32875 0.33437 0.33822 0.33924 0.34046 0.34137 0.34196 0.34461 0.34486 0.35059 0.35368 0.37141 0.37877 0.39529 0.45189 0.46605 0.54747 0.79982 Angle between quadratic step and forces= 70.96 degrees. 1 2 0.00082028 0.00000066 0.00000059 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 4.03161 3.49105 3.67417 3.05513 3.02971 2.73035 2.74426 2.30943 2.56589 2.75090 1.91187 2.89111 2.05925 2.06059 2.05610 2.06463 2.06264 2.05612 2.06149 2.06178 2.06046 2.05781 2.06950 1.73757 2.03529 1.74236 1.87208 2.05524 1.95641 1.77153 2.13025 2.15957 2.11255 2.04908 2.04373 1.94679 1.82033 1.89759 1.89189 1.98401 1.91608 2.16372 2.12069 1.99877 1.84491 1.92784 1.92350 1.92080 1.92548 1.92018 1.83662 1.91410 1.92650 1.92335 1.92264 1.93812 1.90764 1.90342 1.93551 1.91098 1.90701 1.89915 0.83219 3.06599 -1.37743 1.12363 -3.12115 -1.07779 -1.42746 0.79304 2.93526 -0.78044 -3.03590 1.03857 -3.09767 1.10828 -1.01716 -2.96527 1.24946 -0.89134 -0.16869 2.96695 -2.88473 0.25091 2.77878 0.69014 -1.40090 -0.78712 -2.87575 1.31638 1.24801 -1.88780 -0.74645 2.40093 -2.88210 0.26527 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00009 -0.00009 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00015 0.00001 -0.00001 -0.00009 -0.00001 0.00003 0.00007 -0.00011 -0.00006 -0.00002 -0.00006 -0.00002 0.00009 0.00007 0.00001 -0.00004 -0.00003 -0.00010 -0.00000 0.00000 -0.00000 0.00002 0.00006 -0.00000 -0.00003 0.00001 -0.00004 -0.00000 -0.00006 -0.00000 0.00000 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00039 0.00038 0.00042 -0.00028 -0.00023 -0.00031 -0.00052 -0.00052 -0.00043 -0.00086 -0.00083 -0.00088 -0.00147 -0.00147 -0.00145 0.00062 0.00065 0.00063 0.00009 0.00018 0.00035 0.00043 -0.00030 -0.00030 -0.00025 -0.00056 -0.00057 -0.00051 -0.00046 -0.00055 -0.00058 -0.00066 -0.00040 -0.00049 0.00015 -0.00009 -0.00009 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00015 0.00001 -0.00001 -0.00009 -0.00001 0.00003 0.00007 -0.00011 -0.00006 -0.00002 -0.00006 -0.00002 0.00009 0.00007 0.00001 -0.00004 -0.00003 -0.00010 -0.00000 0.00000 -0.00000 0.00002 0.00006 -0.00000 -0.00003 0.00001 -0.00004 -0.00000 -0.00006 -0.00000 0.00000 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00039 0.00038 0.00042 -0.00028 -0.00023 -0.00031 -0.00052 -0.00052 -0.00043 -0.00086 -0.00083 -0.00088 -0.00147 -0.00147 -0.00145 0.00062 0.00065 0.00063 0.00009 0.00018 0.00035 0.00043 -0.00030 -0.00030 -0.00025 -0.00056 -0.00057 -0.00051 -0.00046 -0.00055 -0.00058 -0.00066 -0.00040 -0.00049 4.03176 3.49096 3.67408 3.05518 3.02969 2.73032 2.74432 2.30943 2.56589 2.75089 1.91186 2.89111 2.05927 2.06059 2.05611 2.06463 2.06264 2.05611 2.06149 2.06177 2.06046 2.05780 2.06951 1.73743 2.03530 1.74234 1.87198 2.05524 1.95644 1.77160 2.13014 2.15951 2.11252 2.04902 2.04371 1.94688 1.82040 1.89760 1.89185 1.98398 1.91598 2.16372 2.12069 1.99876 1.84493 1.92789 1.92350 1.92077 1.92549 1.92014 1.83662 1.91403 1.92650 1.92335 1.92265 1.93817 1.90767 1.90339 1.93552 1.91098 1.90703 1.89912 0.83258 3.06636 -1.37701 1.12335 -3.12139 -1.07810 -1.42797 0.79252 2.93483 -0.78130 -3.03673 1.03768 -3.09914 1.10681 -1.01861 -2.96465 1.25011 -0.89071 -0.16860 2.96713 -2.88439 0.25135 2.77848 0.68984 -1.40115 -0.78768 -2.87632 1.31587 1.24755 -1.88834 -0.74702 2.40027 -2.88251 0.26479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003985 0.000820 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.634539e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1174.6423833858 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 -0.0286613932 0.000000 3.471045 0.000000 2.133435 1.944289 0.000000 2.888421 3.053168 1.616708 0.000000 3.025219 2.948833 1.603253 2.493550 0.000000 3.317744 5.082865 4.131812 5.381690 3.684091 0.000000 3.672188 3.592031 3.521984 5.101422 3.236614 2.278515 0.000000 1.847386 3.611051 3.045149 4.361316 3.618447 2.405895 2.430751 0.000000 2.798053 4.016559 3.390864 4.832788 3.253874 1.222097 1.357809 1.529909 0.000000 3.568346 3.510085 2.679687 1.444837 3.878290 6.518488 6.151846 5.089768 5.868927 0.000000 3.372106 4.347074 2.695417 3.080713 1.452202 3.579820 3.966316 4.156575 3.633664 4.511013 0.000000 4.840627 4.494042 4.384314 5.860142 3.583740 2.807487 1.455711 3.799821 2.449722 7.059995 4.113096 0.000000 2.365286 4.634566 4.010920 5.168758 4.577407 2.624037 3.228217 1.089709 2.140186 5.794880 4.903254 4.527813 0.000000 2.427991 3.104618 3.153830 4.538306 3.980759 3.299663 2.559255 1.090417 2.206673 5.079262 4.815835 4.013858 1.783484 0.000000 3.639083 2.756127 3.157540 4.771101 3.195978 3.142703 1.011715 2.523059 2.032665 5.682172 4.237318 2.117627 3.460640 2.255509 0.000000 4.390444 4.499263 3.548060 2.030389 4.488453 7.277305 7.062608 6.030945 6.740243 1.088043 4.892533 7.876786 6.694792 6.108838 6.649040 0.000000 3.185504 3.816616 2.980164 2.093956 4.353670 6.402700 6.210788 4.747416 5.757144 1.092553 4.914627 7.278734 5.291956 4.739903 5.772220 1.786829 0.000000 4.154558 3.116159 2.938151 2.090086 4.198836 6.983226 6.259486 5.410820 6.186825 1.091505 5.094357 7.159870 6.197420 5.188950 5.637083 1.788885 1.789275 0.000000 4.409208 4.952841 3.541804 3.932467 2.030499 4.026091 4.298364 4.976541 4.188723 5.370852 1.088050 4.065415 5.739182 5.603638 4.638337 5.681614 5.886098 5.866414 0.000000 3.022053 4.713290 3.051315 3.657038 2.089357 2.693106 3.636917 3.605271 3.000571 5.012361 1.090896 3.884834 4.185647 4.443172 4.106129 5.475220 5.198225 5.662842 1.787065 0.000000 3.542739 4.732241 2.919263 2.699073 2.098292 4.425615 4.925598 4.732179 4.481828 4.039870 1.091046 5.184222 5.413772 5.386666 5.104366 4.211526 4.480919 4.766964 1.786744 1.798694 0.000000 5.665450 4.737010 5.030935 6.536990 4.334109 3.806946 2.087381 4.512845 3.313964 7.660291 5.036919 1.090350 5.250987 4.498374 2.397091 8.512095 7.917576 7.619205 4.923609 4.918958 6.092715 0.000000 5.246963 5.457573 5.133204 6.560901 4.262263 2.534972 2.083288 4.117537 2.621683 7.801305 4.475971 1.088944 4.631563 4.510924 2.970178 8.588060 7.949476 8.005280 4.375039 4.034353 5.553776 1.779603 0.000000 4.841950 4.378741 4.055573 5.371972 2.938180 3.151483 2.110841 4.202563 2.912416 6.664669 3.390664 1.095135 5.029882 4.495030 2.591734 7.382026 7.021212 6.793906 3.157577 3.382526 4.462657 1.782153 1.776027 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:-.4002,-1.4689,-.9325;-1.0115,1.9443,-.7759;-1.0396,.2441,.1668;-2.4648,-.2924,.7096;-.1793,.29,1.5189;2.7689,-1.3533,.0423;2.3872,.8547,-.3705;1.1611,-.8012,-1.6601;2.1902,-.4728,-.5767;-3.6562,-.2645,-.1072;.0765,-.8718,2.3519;3.1658,1.3308,.7636;1.5481,-1.6208,-2.265;.9144,.0459,-2.3009;1.7074,1.4929,-.7632;-4.457,-.6391,.527;-3.5361,-.9107,-.98;-3.8713,.7572,-.4256;.5192,-.4775,3.2642;.7799,-1.5367,1.8487;-.8568,-1.3888,2.5797;3.5153,2.3435,.5611;4.0216,.6732,.9085;2.5631,1.3326,1.678; 0.9417615 0.4767518 0.4546959 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= 1.84D-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 Closed 1 1 1 -1616.23573112583 -1616.23573113 1 1.612734815340e+03 -6.174815593692e+03 1.771231325234e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.98% of shell-pairs survive, threshold= 0.20 IRatSp=86. 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= 1.73D+02 3.96D+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= 4.90D+01 8.69D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 4.89D-01 7.88D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.09D-03 4.80D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.67D-05 4.43D-04. 63 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 3.23D-08 1.40D-05. 21 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 3.77D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 4.02D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 447 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.888 -1.415 146.873 2.959 -2.771 126.154 196.285 -6.121 255.291 -0.215 -13.083 192.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13580.300S Wed Sep 4 19:20:08 2024 -88.87377 -88.82269 -77.20301 -19.17714 -19.17288 -19.09666 -14.34697 -10.28392 -10.24637 -10.23723 -10.22797 -10.20424 -7.96025 -7.91056 -6.68538 -5.92381 -5.92070 -5.91396 -5.87505 -5.86740 -5.86679 -4.84779 -4.84684 -4.84540 -1.09685 -1.05600 -1.04981 -0.93356 -0.82304 -0.77696 -0.72666 -0.72451 -0.70832 -0.67316 -0.59512 -0.58113 -0.53741 -0.52818 -0.50117 -0.49535 -0.48753 -0.47686 -0.46918 -0.45992 -0.45322 -0.43433 -0.42501 -0.41041 -0.40042 -0.38808 -0.37248 -0.36763 -0.35584 -0.33176 -0.32154 -0.29010 -0.27558 -0.26660 -0.25963 -0.25067 -0.03525 -0.02225 -0.00277 0.00078 0.00386 0.00882 0.01726 0.02063 0.03294 0.03816 0.04053 0.04603 0.05111 0.05747 0.05899 0.06845 0.07107 0.07550 0.08036 0.08342 0.08543 0.08784 0.09059 0.09494 0.10032 0.10576 0.10976 0.11757 0.11958 0.12503 0.13322 0.13897 0.14424 0.14662 0.14799 0.15810 0.15922 0.16856 0.17778 0.18112 0.18632 0.19120 0.19639 0.19972 0.20136 0.20832 0.20869 0.21312 0.21522 0.22059 0.23482 0.24231 0.25104 0.25950 0.26334 0.26781 0.27754 0.28170 0.28893 0.29522 0.29924 0.30286 0.30590 0.31404 0.31728 0.32561 0.33116 0.33932 0.34845 0.35721 0.36040 0.36417 0.36765 0.37412 0.38098 0.39232 0.40051 0.40509 0.41739 0.43373 0.44371 0.45037 0.46043 0.47464 0.48818 0.49408 0.50864 0.51919 0.53277 0.54017 0.56063 0.57288 0.58716 0.59348 0.59406 0.61381 0.62159 0.62959 0.63962 0.64750 0.65924 0.66343 0.67380 0.68749 0.69208 0.70410 0.70902 0.71188 0.72396 0.73413 0.74905 0.77406 0.79001 0.79251 0.80427 0.82212 0.83976 0.84730 0.86282 0.86982 0.88824 0.89495 0.91299 0.93279 0.93666 0.96351 0.96886 0.98579 0.99616 1.02496 1.04122 1.04179 1.05402 1.07865 1.08801 1.10811 1.12446 1.14797 1.16563 1.17979 1.19146 1.20420 1.21484 1.22492 1.25329 1.25616 1.27856 1.29570 1.30370 1.32852 1.35735 1.38704 1.39449 1.42057 1.45427 1.46429 1.50302 1.51389 1.52483 1.54225 1.54485 1.56407 1.56962 1.57077 1.57795 1.59249 1.60405 1.62692 1.63305 1.64577 1.65662 1.66698 1.66949 1.68931 1.70291 1.71279 1.72139 1.72575 1.73756 1.75165 1.76779 1.77631 1.79630 1.80103 1.82766 1.83574 1.85178 1.88643 1.89986 1.93815 1.95108 1.95961 1.99028 1.99435 2.01452 2.03952 2.06462 2.10309 2.10991 2.14864 2.15017 2.15945 2.17592 2.19612 2.21938 2.28432 2.39449 2.41561 2.41673 2.43674 2.44537 2.46790 2.47145 2.49107 2.50027 2.51120 2.52545 2.53146 2.55230 2.55637 2.57145 2.60167 2.61409 2.63448 2.63632 2.68264 2.73799 2.75897 2.78951 2.80140 2.82776 2.85002 2.87613 2.88276 2.90317 2.91836 2.93907 2.95823 2.96545 2.98996 3.02557 3.05287 3.07114 3.07592 3.09887 3.14849 3.22555 3.25680 3.36518 3.38929 3.40459 3.55300 3.61262 3.75988 3.77134 3.77504 3.78444 3.79367 3.81080 3.82801 3.87981 3.97721 4.00777 4.00920 4.13047 4.82309 4.93847 4.99002 5.04644 5.05422 5.09985 5.13684 5.23101 5.45317 5.46811 5.79672 7.15891 7.92893 7.96753 13.91709 13.98214 13.99072 17.32690 17.35909 17.39003 17.45077 17.46079 17.49358 23.82177 23.86320 23.88704 23.91201 23.93068 35.58171 49.86911 49.88680 50.03119 163.28648 189.11673 189.16382 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 0.363107 -0.064783 -0.598068 -0.059223 0.038992 -0.295505 -0.065076 -0.438395 -0.261986 -0.284192 -0.329471 -0.267845 0.231803 0.245063 0.241618 0.168218 0.168079 0.188582 0.162708 0.209308 0.180991 0.140487 0.170599 0.154989 -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 0.363107 -0.064783 -0.598068 -0.059223 0.038992 -0.295505 0.176542 0.038471 -0.261986 0.240687 0.223536 0.198230 -0.00000 -7.02402984e-01 -7.57871839e-03 4.96329349e-02 1.49888319e+02 -1.41491534e+00 1.46872852e+02 2.95853761e+00 -2.77062326e+00 1.26154049e+02 -5.2127 -3.7458 0.0003 0.0010 0.0018 4.0101 41.6056 53.2174 67.6570 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 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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:-.4669,-1.341,-1.0671;-.9241,2.0696,-.6125;-1.0291,.2968,.179;-2.4773,-.2204,.6779;-.1684,.1864,1.5271;2.7037,-1.4529,-.0966;2.4219,.7976,-.3148;1.1233,-.6833,-1.7392;2.1655,-.4968,-.6349;-3.6659,-.0682,-.1294;.0344,-1.0537,2.2551;3.2205,1.1378,.8538;1.4734,-1.4637,-2.4143;.9153,.2265,-2.3032;1.7717,1.4973,-.6482;-4.483,-.4602,.4726;-3.5745,-.6408,-1.0554;-3.8346,.9859,-.357;.4939,-.7604,3.1968;.7075,-1.7032,1.6937;-.9213,-1.5462,2.4403;3.6153,2.1477,.7389;4.0458,.4324,.9381;2.618,1.0872,1.7669; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimethoate CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1174.6423833858 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 -0.0286613932 0.000000 3.471045 0.000000 2.133435 1.944289 0.000000 2.888421 3.053168 1.616708 0.000000 3.025219 2.948833 1.603253 2.493550 0.000000 3.317744 5.082865 4.131812 5.381690 3.684091 0.000000 3.672188 3.592031 3.521984 5.101422 3.236614 2.278515 0.000000 1.847386 3.611051 3.045149 4.361316 3.618447 2.405895 2.430751 0.000000 2.798053 4.016559 3.390864 4.832788 3.253874 1.222097 1.357809 1.529909 0.000000 3.568346 3.510085 2.679687 1.444837 3.878290 6.518488 6.151846 5.089768 5.868927 0.000000 3.372106 4.347074 2.695417 3.080713 1.452202 3.579820 3.966316 4.156575 3.633664 4.511013 0.000000 4.840627 4.494042 4.384314 5.860142 3.583740 2.807487 1.455711 3.799821 2.449722 7.059995 4.113096 0.000000 2.365286 4.634566 4.010920 5.168758 4.577407 2.624037 3.228217 1.089709 2.140186 5.794880 4.903254 4.527813 0.000000 2.427991 3.104618 3.153830 4.538306 3.980759 3.299663 2.559255 1.090417 2.206673 5.079262 4.815835 4.013858 1.783484 0.000000 3.639083 2.756127 3.157540 4.771101 3.195978 3.142703 1.011715 2.523059 2.032665 5.682172 4.237318 2.117627 3.460640 2.255509 0.000000 4.390444 4.499263 3.548060 2.030389 4.488453 7.277305 7.062608 6.030945 6.740243 1.088043 4.892533 7.876786 6.694792 6.108838 6.649040 0.000000 3.185504 3.816616 2.980164 2.093956 4.353670 6.402700 6.210788 4.747416 5.757144 1.092553 4.914627 7.278734 5.291956 4.739903 5.772220 1.786829 0.000000 4.154558 3.116159 2.938151 2.090086 4.198836 6.983226 6.259486 5.410820 6.186825 1.091505 5.094357 7.159870 6.197420 5.188950 5.637083 1.788885 1.789275 0.000000 4.409208 4.952841 3.541804 3.932467 2.030499 4.026091 4.298364 4.976541 4.188723 5.370852 1.088050 4.065415 5.739182 5.603638 4.638337 5.681614 5.886098 5.866414 0.000000 3.022053 4.713290 3.051315 3.657038 2.089357 2.693106 3.636917 3.605271 3.000571 5.012361 1.090896 3.884834 4.185647 4.443172 4.106129 5.475220 5.198225 5.662842 1.787065 0.000000 3.542739 4.732241 2.919263 2.699073 2.098292 4.425615 4.925598 4.732179 4.481828 4.039870 1.091046 5.184222 5.413772 5.386666 5.104366 4.211526 4.480919 4.766964 1.786744 1.798694 0.000000 5.665450 4.737010 5.030935 6.536990 4.334109 3.806946 2.087381 4.512845 3.313964 7.660291 5.036919 1.090350 5.250987 4.498374 2.397091 8.512095 7.917576 7.619205 4.923609 4.918958 6.092715 0.000000 5.246963 5.457573 5.133204 6.560901 4.262263 2.534972 2.083288 4.117537 2.621683 7.801305 4.475971 1.088944 4.631563 4.510924 2.970178 8.588060 7.949476 8.005280 4.375039 4.034353 5.553776 1.779603 0.000000 4.841950 4.378741 4.055573 5.371972 2.938180 3.151483 2.110841 4.202563 2.912416 6.664669 3.390664 1.095135 5.029882 4.495030 2.591734 7.382026 7.021212 6.793906 3.157577 3.382526 4.462657 1.782153 1.776027 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:-.4002,-1.4689,-.9325;-1.0115,1.9443,-.7759;-1.0396,.2441,.1668;-2.4648,-.2924,.7096;-.1793,.29,1.5189;2.7689,-1.3533,.0423;2.3872,.8547,-.3705;1.1611,-.8012,-1.6601;2.1902,-.4728,-.5767;-3.6562,-.2645,-.1072;.0765,-.8718,2.3519;3.1658,1.3308,.7636;1.5481,-1.6208,-2.265;.9144,.0459,-2.3009;1.7074,1.4929,-.7632;-4.457,-.6391,.527;-3.5361,-.9107,-.98;-3.8713,.7572,-.4256;.5192,-.4775,3.2642;.7799,-1.5367,1.8487;-.8568,-1.3888,2.5797;3.5153,2.3435,.5611;4.0216,.6732,.9085;2.5631,1.3326,1.678; 0.9417615 0.4767518 0.4546959 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= 1.84D-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 Closed 1 1 1 -1616.23573112586 -1616.23573113 1 1.612734816566e+03 -6.174815593911e+03 1.771231324226e+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. PT143.600S Wed Sep 4 19:20:27 2024 -88.87377 -88.82269 -77.20301 -19.17715 -19.17288 -19.09666 -14.34697 -10.28392 -10.24637 -10.23724 -10.22797 -10.20424 -7.96025 -7.91056 -6.68538 -5.92381 -5.92070 -5.91396 -5.87505 -5.86740 -5.86679 -4.84779 -4.84684 -4.84540 -1.09685 -1.05600 -1.04981 -0.93356 -0.82304 -0.77696 -0.72666 -0.72451 -0.70832 -0.67316 -0.59512 -0.58113 -0.53741 -0.52818 -0.50117 -0.49535 -0.48753 -0.47686 -0.46918 -0.45992 -0.45322 -0.43433 -0.42501 -0.41041 -0.40042 -0.38808 -0.37248 -0.36763 -0.35584 -0.33176 -0.32154 -0.29010 -0.27558 -0.26660 -0.25963 -0.25067 -0.03525 -0.02225 -0.00277 0.00078 0.00386 0.00882 0.01726 0.02063 0.03294 0.03816 0.04053 0.04603 0.05111 0.05747 0.05899 0.06845 0.07107 0.07550 0.08036 0.08342 0.08543 0.08784 0.09059 0.09494 0.10032 0.10576 0.10976 0.11757 0.11958 0.12503 0.13322 0.13897 0.14424 0.14662 0.14799 0.15810 0.15922 0.16856 0.17778 0.18112 0.18632 0.19120 0.19639 0.19972 0.20136 0.20832 0.20869 0.21312 0.21522 0.22059 0.23482 0.24231 0.25104 0.25950 0.26334 0.26781 0.27754 0.28170 0.28893 0.29522 0.29924 0.30286 0.30590 0.31404 0.31728 0.32561 0.33116 0.33932 0.34845 0.35721 0.36040 0.36417 0.36765 0.37412 0.38098 0.39232 0.40051 0.40509 0.41739 0.43373 0.44371 0.45037 0.46043 0.47464 0.48818 0.49408 0.50864 0.51919 0.53277 0.54017 0.56063 0.57288 0.58716 0.59348 0.59406 0.61381 0.62159 0.62959 0.63962 0.64750 0.65924 0.66343 0.67380 0.68749 0.69208 0.70410 0.70902 0.71188 0.72396 0.73413 0.74905 0.77406 0.79001 0.79251 0.80427 0.82212 0.83976 0.84730 0.86282 0.86982 0.88824 0.89495 0.91299 0.93279 0.93666 0.96351 0.96886 0.98579 0.99616 1.02496 1.04122 1.04179 1.05402 1.07865 1.08801 1.10811 1.12446 1.14797 1.16563 1.17979 1.19146 1.20420 1.21484 1.22492 1.25329 1.25616 1.27856 1.29570 1.30370 1.32852 1.35735 1.38704 1.39449 1.42057 1.45427 1.46429 1.50302 1.51389 1.52483 1.54225 1.54485 1.56407 1.56962 1.57077 1.57795 1.59249 1.60405 1.62692 1.63305 1.64577 1.65662 1.66698 1.66949 1.68931 1.70291 1.71279 1.72139 1.72575 1.73756 1.75165 1.76779 1.77631 1.79630 1.80103 1.82766 1.83574 1.85178 1.88643 1.89986 1.93815 1.95108 1.95961 1.99028 1.99435 2.01452 2.03952 2.06462 2.10309 2.10991 2.14864 2.15017 2.15945 2.17592 2.19612 2.21938 2.28432 2.39449 2.41561 2.41673 2.43674 2.44537 2.46790 2.47145 2.49107 2.50027 2.51120 2.52545 2.53146 2.55230 2.55637 2.57145 2.60167 2.61409 2.63448 2.63632 2.68264 2.73799 2.75897 2.78951 2.80140 2.82776 2.85002 2.87613 2.88276 2.90317 2.91836 2.93907 2.95823 2.96545 2.98996 3.02557 3.05287 3.07114 3.07592 3.09887 3.14849 3.22555 3.25680 3.36518 3.38929 3.40459 3.55300 3.61262 3.75988 3.77134 3.77504 3.78444 3.79367 3.81080 3.82801 3.87981 3.97721 4.00777 4.00920 4.13047 4.82309 4.93847 4.99002 5.04644 5.05422 5.09985 5.13684 5.23101 5.45317 5.46811 5.79672 7.15891 7.92893 7.96753 13.91709 13.98214 13.99072 17.32690 17.35909 17.39003 17.45077 17.46079 17.49358 23.82177 23.86320 23.88704 23.91201 23.93068 35.58171 49.86911 49.88680 50.03119 163.28648 189.11673 189.16382 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 0.363107 -0.064782 -0.598068 -0.059223 0.038992 -0.295505 -0.065077 -0.438395 -0.261986 -0.284192 -0.329471 -0.267845 0.231803 0.245063 0.241618 0.168218 0.168079 0.188582 0.162708 0.209308 0.180991 0.140487 0.170599 0.154989 -0.00000 -1.7853 -0.0193 0.1262 1.7899 -89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109 3.4739 -7.7199 4.2459 11.4542 -0.7269 0.5109 -64.1439 -0.4460 20.4284 1.6226 19.4063 1.5816 13.4310 -13.6699 1.8012 5.7964 -2052.8173 -883.1232 -712.8056 105.1312 16.2956 38.9076 -0.4607 -15.4683 -2.9504 -533.9069 -496.6172 -261.0517 18.8520 -10.7115 -5.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Dimethoate CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2357311 RMSD=2.950e-09 Dipole=-0.7020596,0.019642,0.0511508 Quadrupole=3.3316341,-6.4856106,3.1539765,8.1221453,0.1840835,-0.4332585 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.4668941362 -1.3410093008 -1.0671494564 0 -0.9241321979 2.0696226873 -0.612529236 0 -1.0291413477 0.2968461277 0.1789853983 0 -2.4773416931 -0.2203810414 0.6779198199 0 -0.168381211 0.1863776659 1.5270612529 0 2.7037483508 -1.4528530331 -0.0966135581 0 2.4219147887 0.7976134685 -0.3147923197 0 1.1232524152 -0.6832842974 -1.7392107482 0 2.165502793 -0.4967760775 -0.6348778417 0 -3.6658831307 -0.0681500904 -0.1293890797 0 0.034423147 -1.0536812667 2.2550821157 0 3.2205155963 1.1378368732 0.8537877636 0 1.4733899155 -1.4637481643 -2.4142994778 0 0.9152537945 0.2265027175 -2.3031559596 0 1.7716871941 1.4973300996 -0.6482122756 0 -4.4830343059 -0.4602155706 0.4725965782 0 -3.5744597311 -0.6407695399 -1.0553593767 0 -3.8345949851 0.9859362801 -0.3570307233 0 0.4938623452 -0.7604276123 3.1967673136 0 0.7075300321 -1.7031775807 1.6937133716 0 -0.9213443287 -1.5462004261 2.4403244463 0 3.6153467603 2.1476720037 0.7388783341 0 4.0458136192 0.4324455991 0.9380817122 0 2.6179964031 1.0872072002 1.7668743512 Gaussian 16 4-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 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:-.4669,-1.341,-1.0671;-.9241,2.0696,-.6125;-1.0291,.2968,.179;-2.4773,-.2204,.6779;-.1684,.1864,1.5271;2.7037,-1.4529,-.0966;2.4219,.7976,-.3148;1.1233,-.6833,-1.7392;2.1655,-.4968,-.6349;-3.6659,-.0682,-.1294;.0344,-1.0537,2.2551;3.2205,1.1378,.8538;1.4734,-1.4637,-2.4143;.9153,.2265,-2.3032;1.7717,1.4973,-.6482;-4.483,-.4602,.4726;-3.5745,-.6408,-1.0554;-3.8346,.9859,-.357;.4939,-.7604,3.1968;.7075,-1.7032,1.6937;-.9213,-1.5462,2.4403;3.6153,2.1477,.7389;4.0458,.4324,.9381;2.618,1.0872,1.7669; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dimethoate CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1174.6423833858 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 -0.0286613932 0.000000 3.471045 0.000000 2.133435 1.944289 0.000000 2.888421 3.053168 1.616708 0.000000 3.025219 2.948833 1.603253 2.493550 0.000000 3.317744 5.082865 4.131812 5.381690 3.684091 0.000000 3.672188 3.592031 3.521984 5.101422 3.236614 2.278515 0.000000 1.847386 3.611051 3.045149 4.361316 3.618447 2.405895 2.430751 0.000000 2.798053 4.016559 3.390864 4.832788 3.253874 1.222097 1.357809 1.529909 0.000000 3.568346 3.510085 2.679687 1.444837 3.878290 6.518488 6.151846 5.089768 5.868927 0.000000 3.372106 4.347074 2.695417 3.080713 1.452202 3.579820 3.966316 4.156575 3.633664 4.511013 0.000000 4.840627 4.494042 4.384314 5.860142 3.583740 2.807487 1.455711 3.799821 2.449722 7.059995 4.113096 0.000000 2.365286 4.634566 4.010920 5.168758 4.577407 2.624037 3.228217 1.089709 2.140186 5.794880 4.903254 4.527813 0.000000 2.427991 3.104618 3.153830 4.538306 3.980759 3.299663 2.559255 1.090417 2.206673 5.079262 4.815835 4.013858 1.783484 0.000000 3.639083 2.756127 3.157540 4.771101 3.195978 3.142703 1.011715 2.523059 2.032665 5.682172 4.237318 2.117627 3.460640 2.255509 0.000000 4.390444 4.499263 3.548060 2.030389 4.488453 7.277305 7.062608 6.030945 6.740243 1.088043 4.892533 7.876786 6.694792 6.108838 6.649040 0.000000 3.185504 3.816616 2.980164 2.093956 4.353670 6.402700 6.210788 4.747416 5.757144 1.092553 4.914627 7.278734 5.291956 4.739903 5.772220 1.786829 0.000000 4.154558 3.116159 2.938151 2.090086 4.198836 6.983226 6.259486 5.410820 6.186825 1.091505 5.094357 7.159870 6.197420 5.188950 5.637083 1.788885 1.789275 0.000000 4.409208 4.952841 3.541804 3.932467 2.030499 4.026091 4.298364 4.976541 4.188723 5.370852 1.088050 4.065415 5.739182 5.603638 4.638337 5.681614 5.886098 5.866414 0.000000 3.022053 4.713290 3.051315 3.657038 2.089357 2.693106 3.636917 3.605271 3.000571 5.012361 1.090896 3.884834 4.185647 4.443172 4.106129 5.475220 5.198225 5.662842 1.787065 0.000000 3.542739 4.732241 2.919263 2.699073 2.098292 4.425615 4.925598 4.732179 4.481828 4.039870 1.091046 5.184222 5.413772 5.386666 5.104366 4.211526 4.480919 4.766964 1.786744 1.798694 0.000000 5.665450 4.737010 5.030935 6.536990 4.334109 3.806946 2.087381 4.512845 3.313964 7.660291 5.036919 1.090350 5.250987 4.498374 2.397091 8.512095 7.917576 7.619205 4.923609 4.918958 6.092715 0.000000 5.246963 5.457573 5.133204 6.560901 4.262263 2.534972 2.083288 4.117537 2.621683 7.801305 4.475971 1.088944 4.631563 4.510924 2.970178 8.588060 7.949476 8.005280 4.375039 4.034353 5.553776 1.779603 0.000000 4.841950 4.378741 4.055573 5.371972 2.938180 3.151483 2.110841 4.202563 2.912416 6.664669 3.390664 1.095135 5.029882 4.495030 2.591734 7.382026 7.021212 6.793906 3.157577 3.382526 4.462657 1.782153 1.776027 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:-.4002,-1.4689,-.9325;-1.0115,1.9443,-.7759;-1.0396,.2441,.1668;-2.4648,-.2924,.7096;-.1793,.29,1.5189;2.7689,-1.3533,.0423;2.3872,.8547,-.3705;1.1611,-.8012,-1.6601;2.1902,-.4728,-.5767;-3.6562,-.2645,-.1072;.0765,-.8718,2.3519;3.1658,1.3308,.7636;1.5481,-1.6208,-2.265;.9144,.0459,-2.3009;1.7074,1.4929,-.7632;-4.457,-.6391,.527;-3.5361,-.9107,-.98;-3.8713,.7572,-.4256;.5192,-.4775,3.2642;.7799,-1.5367,1.8487;-.8568,-1.3888,2.5797;3.5153,2.3435,.5611;4.0216,.6732,.9085;2.5631,1.3326,1.678; 0.9417615 0.4767518 0.4546959 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= 1.84D-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 Closed 1 1 1 -1616.23573112586 -1616.23573113 1 1.612734816566e+03 -6.174815593911e+03 1.771231324226e+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 4.7912 258.77 0.0044 0.000 60 61 0.67996 -1616.05965602 2 Singlet-A 5.1032 242.95 0.0137 0.000 57 62 0.10666 58 61 0.35291 58 62 -0.26943 59 61 -0.33406 59 62 0.20063 60 62 -0.26048 3 Singlet-A 5.2721 235.17 0.0120 0.000 58 61 0.23239 59 61 0.53461 59 62 0.10910 60 62 -0.33389 4 Singlet-A 5.4140 229.01 0.0275 0.000 58 61 0.39028 59 61 0.10532 59 62 0.18713 60 62 0.52669 5 Singlet-A 5.4645 226.89 0.0036 0.000 56 61 0.27537 58 61 0.35270 58 62 0.33051 59 61 -0.14831 59 62 -0.33540 60 62 -0.11645 6 Singlet-A 5.6957 217.68 0.0020 0.000 56 61 -0.23326 57 61 0.60232 59 61 -0.16273 60 63 0.13516 7 Singlet-A 5.7381 216.07 0.0059 0.000 56 61 0.16554 57 62 0.12449 58 61 -0.12028 58 62 0.37418 59 61 -0.10242 59 62 0.47829 59 63 -0.11407 60 63 -0.11536 8 Singlet-A 5.8365 212.43 0.0146 0.000 57 61 -0.21494 58 62 0.15374 59 62 0.12413 59 63 0.15058 60 63 0.53375 60 64 0.16838 60 66 -0.16138 9 Singlet-A 5.9300 209.08 0.0045 0.000 56 61 0.55167 57 61 0.21358 58 62 -0.27804 60 63 0.17490 10 Singlet-A 6.0590 204.63 0.0094 0.000 58 63 0.12079 59 63 0.19551 60 63 -0.21954 60 64 0.55400 60 65 0.22613 PT6843.400S Wed Sep 4 19:34:48 2024 -88.87377 -88.82269 -77.20301 -19.17715 -19.17288 -19.09666 -14.34697 -10.28392 -10.24637 -10.23724 -10.22797 -10.20424 -7.96025 -7.91056 -6.68538 -5.92381 -5.92070 -5.91396 -5.87505 -5.86740 -5.86679 -4.84779 -4.84684 -4.84540 -1.09685 -1.05600 -1.04981 -0.93356 -0.82304 -0.77696 -0.72666 -0.72451 -0.70832 -0.67316 -0.59512 -0.58113 -0.53741 -0.52818 -0.50117 -0.49535 -0.48753 -0.47686 -0.46918 -0.45992 -0.45322 -0.43433 -0.42501 -0.41041 -0.40042 -0.38808 -0.37248 -0.36763 -0.35584 -0.33176 -0.32154 -0.29010 -0.27558 -0.26660 -0.25963 -0.25067 -0.03525 -0.02225 -0.00277 0.00078 0.00386 0.00882 0.01726 0.02063 0.03294 0.03816 0.04053 0.04603 0.05111 0.05747 0.05899 0.06845 0.07107 0.07550 0.08036 0.08342 0.08543 0.08784 0.09059 0.09494 0.10032 0.10576 0.10976 0.11757 0.11958 0.12503 0.13322 0.13897 0.14424 0.14662 0.14799 0.15810 0.15922 0.16856 0.17778 0.18112 0.18632 0.19120 0.19639 0.19972 0.20136 0.20832 0.20869 0.21312 0.21522 0.22059 0.23482 0.24231 0.25104 0.25950 0.26334 0.26781 0.27754 0.28170 0.28893 0.29522 0.29924 0.30286 0.30590 0.31404 0.31728 0.32561 0.33116 0.33932 0.34845 0.35721 0.36040 0.36417 0.36765 0.37412 0.38098 0.39232 0.40051 0.40509 0.41739 0.43373 0.44371 0.45037 0.46043 0.47464 0.48818 0.49408 0.50864 0.51919 0.53277 0.54017 0.56063 0.57288 0.58716 0.59348 0.59406 0.61381 0.62159 0.62959 0.63962 0.64750 0.65924 0.66343 0.67380 0.68749 0.69208 0.70410 0.70902 0.71188 0.72396 0.73413 0.74905 0.77406 0.79001 0.79251 0.80427 0.82212 0.83976 0.84730 0.86282 0.86982 0.88824 0.89495 0.91299 0.93279 0.93666 0.96351 0.96886 0.98579 0.99616 1.02496 1.04122 1.04179 1.05402 1.07865 1.08801 1.10811 1.12446 1.14797 1.16563 1.17979 1.19146 1.20420 1.21484 1.22492 1.25329 1.25616 1.27856 1.29570 1.30370 1.32852 1.35735 1.38704 1.39449 1.42057 1.45427 1.46429 1.50302 1.51389 1.52483 1.54225 1.54485 1.56407 1.56962 1.57077 1.57795 1.59249 1.60405 1.62692 1.63305 1.64577 1.65662 1.66698 1.66949 1.68931 1.70291 1.71279 1.72139 1.72575 1.73756 1.75165 1.76779 1.77631 1.79630 1.80103 1.82766 1.83574 1.85178 1.88643 1.89986 1.93815 1.95108 1.95961 1.99028 1.99435 2.01452 2.03952 2.06462 2.10309 2.10991 2.14864 2.15017 2.15945 2.17592 2.19612 2.21938 2.28432 2.39449 2.41561 2.41673 2.43674 2.44537 2.46790 2.47145 2.49107 2.50027 2.51120 2.52545 2.53146 2.55230 2.55637 2.57145 2.60167 2.61409 2.63448 2.63632 2.68264 2.73799 2.75897 2.78951 2.80140 2.82776 2.85002 2.87613 2.88276 2.90317 2.91836 2.93907 2.95823 2.96545 2.98996 3.02557 3.05287 3.07114 3.07592 3.09887 3.14849 3.22555 3.25680 3.36518 3.38929 3.40459 3.55300 3.61262 3.75988 3.77134 3.77504 3.78444 3.79367 3.81080 3.82801 3.87981 3.97721 4.00777 4.00920 4.13047 4.82309 4.93847 4.99002 5.04644 5.05422 5.09985 5.13684 5.23101 5.45317 5.46811 5.79672 7.15891 7.92893 7.96753 13.91709 13.98214 13.99072 17.32690 17.35909 17.39003 17.45077 17.46079 17.49358 23.82177 23.86320 23.88704 23.91201 23.93068 35.58171 49.86911 49.88680 50.03119 163.28648 189.11673 189.16382 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 0.363107 -0.064782 -0.598068 -0.059223 0.038992 -0.295505 -0.065077 -0.438395 -0.261986 -0.284192 -0.329471 -0.267845 0.231803 0.245063 0.241618 0.168218 0.168079 0.188582 0.162708 0.209308 0.180991 0.140487 0.170599 0.154989 -0.00000 -1.7853 -0.0193 0.1262 1.7899 -89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109 3.4739 -7.7199 4.2459 11.4542 -0.7269 0.5109 -64.1439 -0.4460 20.4284 1.6226 19.4063 1.5816 13.4310 -13.6699 1.8012 5.7964 -2052.8173 -883.1232 -712.8056 105.1312 16.2956 38.9076 -0.4607 -15.4683 -2.9504 -533.9069 -496.6172 -261.0517 18.8520 -10.7115 -5.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Dimethoate CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2357311 RMSD=2.947e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.4668941362 -1.3410093008 -1.0671494564 0 -0.9241321979 2.0696226873 -0.612529236 0 -1.0291413477 0.2968461277 0.1789853983 0 -2.4773416931 -0.2203810414 0.6779198199 0 -0.168381211 0.1863776659 1.5270612529 0 2.7037483508 -1.4528530331 -0.0966135581 0 2.4219147887 0.7976134685 -0.3147923197 0 1.1232524152 -0.6832842974 -1.7392107482 0 2.165502793 -0.4967760775 -0.6348778417 0 -3.6658831307 -0.0681500904 -0.1293890797 0 0.034423147 -1.0536812667 2.2550821157 0 3.2205155963 1.1378368732 0.8537877636 0 1.4733899155 -1.4637481643 -2.4142994778 0 0.9152537945 0.2265027175 -2.3031559596 0 1.7716871941 1.4973300996 -0.6482122756 0 -4.4830343059 -0.4602155706 0.4725965782 0 -3.5744597311 -0.6407695399 -1.0553593767 0 -3.8345949851 0.9859362801 -0.3570307233 0 0.4938623452 -0.7604276123 3.1967673136 0 0.7075300321 -1.7031775807 1.6937133716 0 -0.9213443287 -1.5462004261 2.4403244463 0 3.6153467603 2.1476720037 0.7388783341 0 4.0458136192 0.4324455991 0.9380817122 0 2.6179964031 1.0872072002 1.7668743512 Gaussian 16 4-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 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:-.4669,-1.341,-1.0671;-.9241,2.0696,-.6125;-1.0291,.2968,.179;-2.4773,-.2204,.6779;-.1684,.1864,1.5271;2.7037,-1.4529,-.0966;2.4219,.7976,-.3148;1.1233,-.6833,-1.7392;2.1655,-.4968,-.6349;-3.6659,-.0682,-.1294;.0344,-1.0537,2.2551;3.2205,1.1378,.8538;1.4734,-1.4637,-2.4143;.9153,.2265,-2.3032;1.7717,1.4973,-.6482;-4.483,-.4602,.4726;-3.5745,-.6408,-1.0554;-3.8346,.9859,-.357;.4939,-.7604,3.1968;.7075,-1.7032,1.6937;-.9213,-1.5462,2.4403;3.6153,2.1477,.7389;4.0458,.4324,.9381;2.618,1.0872,1.7669; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimethoate CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1174.6423833858 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 -0.0286613932 0.000000 3.471045 0.000000 2.133435 1.944289 0.000000 2.888421 3.053168 1.616708 0.000000 3.025219 2.948833 1.603253 2.493550 0.000000 3.317744 5.082865 4.131812 5.381690 3.684091 0.000000 3.672188 3.592031 3.521984 5.101422 3.236614 2.278515 0.000000 1.847386 3.611051 3.045149 4.361316 3.618447 2.405895 2.430751 0.000000 2.798053 4.016559 3.390864 4.832788 3.253874 1.222097 1.357809 1.529909 0.000000 3.568346 3.510085 2.679687 1.444837 3.878290 6.518488 6.151846 5.089768 5.868927 0.000000 3.372106 4.347074 2.695417 3.080713 1.452202 3.579820 3.966316 4.156575 3.633664 4.511013 0.000000 4.840627 4.494042 4.384314 5.860142 3.583740 2.807487 1.455711 3.799821 2.449722 7.059995 4.113096 0.000000 2.365286 4.634566 4.010920 5.168758 4.577407 2.624037 3.228217 1.089709 2.140186 5.794880 4.903254 4.527813 0.000000 2.427991 3.104618 3.153830 4.538306 3.980759 3.299663 2.559255 1.090417 2.206673 5.079262 4.815835 4.013858 1.783484 0.000000 3.639083 2.756127 3.157540 4.771101 3.195978 3.142703 1.011715 2.523059 2.032665 5.682172 4.237318 2.117627 3.460640 2.255509 0.000000 4.390444 4.499263 3.548060 2.030389 4.488453 7.277305 7.062608 6.030945 6.740243 1.088043 4.892533 7.876786 6.694792 6.108838 6.649040 0.000000 3.185504 3.816616 2.980164 2.093956 4.353670 6.402700 6.210788 4.747416 5.757144 1.092553 4.914627 7.278734 5.291956 4.739903 5.772220 1.786829 0.000000 4.154558 3.116159 2.938151 2.090086 4.198836 6.983226 6.259486 5.410820 6.186825 1.091505 5.094357 7.159870 6.197420 5.188950 5.637083 1.788885 1.789275 0.000000 4.409208 4.952841 3.541804 3.932467 2.030499 4.026091 4.298364 4.976541 4.188723 5.370852 1.088050 4.065415 5.739182 5.603638 4.638337 5.681614 5.886098 5.866414 0.000000 3.022053 4.713290 3.051315 3.657038 2.089357 2.693106 3.636917 3.605271 3.000571 5.012361 1.090896 3.884834 4.185647 4.443172 4.106129 5.475220 5.198225 5.662842 1.787065 0.000000 3.542739 4.732241 2.919263 2.699073 2.098292 4.425615 4.925598 4.732179 4.481828 4.039870 1.091046 5.184222 5.413772 5.386666 5.104366 4.211526 4.480919 4.766964 1.786744 1.798694 0.000000 5.665450 4.737010 5.030935 6.536990 4.334109 3.806946 2.087381 4.512845 3.313964 7.660291 5.036919 1.090350 5.250987 4.498374 2.397091 8.512095 7.917576 7.619205 4.923609 4.918958 6.092715 0.000000 5.246963 5.457573 5.133204 6.560901 4.262263 2.534972 2.083288 4.117537 2.621683 7.801305 4.475971 1.088944 4.631563 4.510924 2.970178 8.588060 7.949476 8.005280 4.375039 4.034353 5.553776 1.779603 0.000000 4.841950 4.378741 4.055573 5.371972 2.938180 3.151483 2.110841 4.202563 2.912416 6.664669 3.390664 1.095135 5.029882 4.495030 2.591734 7.382026 7.021212 6.793906 3.157577 3.382526 4.462657 1.782153 1.776027 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:-.4002,-1.4689,-.9325;-1.0115,1.9443,-.7759;-1.0396,.2441,.1668;-2.4648,-.2924,.7096;-.1793,.29,1.5189;2.7689,-1.3533,.0423;2.3872,.8547,-.3705;1.1611,-.8012,-1.6601;2.1902,-.4728,-.5767;-3.6562,-.2645,-.1072;.0765,-.8718,2.3519;3.1658,1.3308,.7636;1.5481,-1.6208,-2.265;.9144,.0459,-2.3009;1.7074,1.4929,-.7632;-4.457,-.6391,.527;-3.5361,-.9107,-.98;-3.8713,.7572,-.4256;.5192,-.4775,3.2642;.7799,-1.5367,1.8487;-.8568,-1.3888,2.5797;3.5153,2.3435,.5611;4.0216,.6732,.9085;2.5631,1.3326,1.678; 0.9417615 0.4767518 0.4546959 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= 1.04D-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= 666 666 666 666 666 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.23916089436 -1616.30787420697 -0.068713312617 -1616.30267874732 0.005195459649 -1616.31047709149 -0.007798344165 -1616.31064267674 -0.000165585251 -1616.31065956863 -0.000016891890 -1616.31066057631 -0.000001007678 -1616.31066079561 -0.000000219301 -1616.31066082397 -0.000000028363 -1616.31066082559 -0.000000001620 -1616.31066082582 -0.000000000227 -1616.31066082590 -0.000000000078 -1616.31066083 12 1.612462235750e+03 -6.175197455792e+03 1.771810837223e+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. PT6767.400S Wed Sep 4 19:48:59 2024 -88.87067 -88.81911 -77.18942 -19.17554 -19.17145 -19.09496 -14.34513 -10.28050 -10.24261 -10.23463 -10.22419 -10.20243 -7.95618 -7.90644 -6.66801 -5.91933 -5.91652 -5.91084 -5.86993 -5.86382 -5.86341 -4.83069 -4.83006 -4.82823 -1.08931 -1.05022 -1.04532 -0.93076 -0.81686 -0.76983 -0.72303 -0.72030 -0.70336 -0.66890 -0.59228 -0.57711 -0.53308 -0.52503 -0.49787 -0.49269 -0.48519 -0.47520 -0.46741 -0.45739 -0.45098 -0.43178 -0.42313 -0.40685 -0.39916 -0.38516 -0.37032 -0.36616 -0.35397 -0.33082 -0.31923 -0.28844 -0.27471 -0.26495 -0.25835 -0.24973 -0.03458 -0.01982 -0.00315 0.00113 0.00395 0.00872 0.01642 0.01959 0.03218 0.03663 0.03908 0.04490 0.04912 0.05613 0.05753 0.06612 0.06932 0.07209 0.07663 0.08024 0.08299 0.08480 0.08869 0.09223 0.09771 0.10354 0.10646 0.11496 0.11714 0.11905 0.12771 0.13209 0.13889 0.14159 0.14332 0.15234 0.15626 0.16129 0.17107 0.17585 0.17832 0.18548 0.18680 0.19128 0.19398 0.19970 0.20063 0.20355 0.20595 0.21415 0.22127 0.22667 0.22758 0.23257 0.24048 0.25116 0.25310 0.25904 0.26242 0.26853 0.27213 0.27601 0.28204 0.28838 0.29363 0.29556 0.30199 0.30475 0.30924 0.31437 0.31989 0.32484 0.33056 0.33618 0.34000 0.34176 0.34396 0.35235 0.35886 0.36272 0.36975 0.37147 0.37896 0.38292 0.39329 0.39996 0.40906 0.41813 0.41955 0.42898 0.43312 0.44044 0.45423 0.45743 0.46441 0.47317 0.47697 0.48195 0.48667 0.49542 0.50037 0.50643 0.51825 0.52628 0.52996 0.53605 0.54419 0.55392 0.55509 0.56065 0.56293 0.57339 0.57608 0.58329 0.60017 0.60916 0.61295 0.62106 0.62761 0.64295 0.64671 0.65557 0.65987 0.66548 0.67115 0.67575 0.68900 0.69092 0.69347 0.70125 0.71581 0.71920 0.72844 0.73781 0.74627 0.75197 0.77151 0.77535 0.78730 0.79920 0.80238 0.80504 0.81509 0.82347 0.82733 0.83921 0.85129 0.85605 0.86494 0.87860 0.88252 0.88858 0.90638 0.91433 0.92782 0.93381 0.94887 0.95583 0.96869 0.97811 0.98831 0.98877 1.00338 1.00977 1.02493 1.02935 1.03327 1.03547 1.04912 1.05411 1.06535 1.07047 1.07830 1.08642 1.09338 1.09697 1.09902 1.10644 1.11313 1.11903 1.12815 1.13240 1.14315 1.14764 1.15195 1.16013 1.16454 1.16621 1.17451 1.18287 1.18778 1.19369 1.20351 1.20906 1.22277 1.23058 1.24168 1.24582 1.25951 1.26914 1.27462 1.28388 1.28650 1.29658 1.30344 1.30717 1.31167 1.32378 1.33123 1.33369 1.34038 1.34192 1.36233 1.36743 1.37316 1.37971 1.39822 1.40077 1.40571 1.41236 1.43368 1.44448 1.45243 1.46165 1.47447 1.48168 1.48459 1.50415 1.51451 1.52401 1.53954 1.54561 1.55593 1.57555 1.59924 1.60820 1.62514 1.63651 1.67812 1.68321 1.69588 1.71838 1.75254 1.75398 1.76894 1.78282 1.79028 1.79957 1.81898 1.83174 1.83908 1.85456 1.86497 1.87852 1.88553 1.90343 1.92215 1.93161 1.93569 1.94028 1.95451 1.97234 1.98044 2.00321 2.00361 2.02006 2.02256 2.03073 2.03648 2.06606 2.07402 2.08427 2.09946 2.10314 2.11292 2.12366 2.13277 2.14810 2.16787 2.19517 2.20139 2.23163 2.23198 2.25899 2.27062 2.27700 2.29923 2.30573 2.32489 2.34625 2.36897 2.39699 2.41624 2.43607 2.44259 2.46142 2.47838 2.51240 2.53227 2.53441 2.62323 2.67044 2.67699 2.71983 2.75586 2.76274 2.78197 2.79164 2.79916 2.82860 2.83399 2.85716 2.88862 2.89719 2.90442 2.92459 2.94597 2.95939 2.96440 2.98960 2.99823 3.01194 3.03821 3.05573 3.06570 3.07770 3.09494 3.10761 3.12499 3.16639 3.18769 3.22285 3.25351 3.27493 3.28567 3.30601 3.31479 3.31574 3.33005 3.33880 3.34369 3.36200 3.37590 3.39466 3.40338 3.43243 3.47284 3.50508 3.51007 3.52535 3.53157 3.54877 3.56984 3.59226 3.60390 3.61182 3.61535 3.63010 3.65730 3.68343 3.69134 3.72166 3.73922 3.75534 3.77382 3.77669 3.79722 3.81843 3.83338 3.85749 3.87328 3.92217 3.93484 4.02079 4.04985 4.06162 4.14377 4.14967 4.15489 4.18183 4.18909 4.21492 4.22714 4.24098 4.24371 4.25225 4.26467 4.28104 4.29603 4.31443 4.31728 4.32998 4.33837 4.38501 4.39717 4.40872 4.42117 4.42843 4.44228 4.45010 4.45389 4.47374 4.47892 4.48724 4.49308 4.51843 4.53885 4.55469 4.57170 4.64951 4.70300 4.71476 4.72325 4.74315 4.76232 4.78782 4.81605 4.82393 4.85781 4.86964 4.88146 4.89695 4.91810 4.94361 4.97169 5.02001 5.05447 5.10958 5.12908 5.13378 5.15795 5.16370 5.21711 5.23515 5.24881 5.27317 5.31645 5.34059 5.39646 5.40445 5.41730 5.43974 5.47872 5.51914 5.54399 5.58331 5.60335 5.61676 5.62207 5.63018 5.65916 5.67630 5.68853 5.72997 5.76085 5.78310 5.80127 5.80788 5.81107 5.81872 5.83541 5.89727 5.97734 6.01902 6.24512 6.28158 6.33144 6.34747 6.41084 6.74030 6.83741 7.12847 7.25001 7.26826 7.27371 7.29237 7.31836 7.33013 7.33777 7.36881 7.42470 7.60405 7.67004 7.74087 7.89136 7.89369 7.91089 7.92385 7.93303 7.95260 7.97242 8.02393 8.04439 8.09303 8.13171 8.18507 8.25817 8.30588 8.37790 10.39667 10.59991 10.78263 11.17497 11.29658 14.18763 14.24779 14.28260 14.36518 14.37806 14.40207 14.42390 14.43854 14.45638 14.46750 14.47652 14.67548 14.69949 14.76224 14.84943 14.88044 14.89634 15.10072 17.47399 17.51609 17.54262 17.72959 17.80593 17.91801 24.24869 24.25233 24.26259 24.35380 25.15026 36.11271 50.12916 50.13538 50.46426 164.05930 189.36826 189.37474 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 -0.453222 -0.638892 1.085530 -0.456493 -0.367731 -0.745092 -0.687874 -0.315954 0.905923 -0.123496 -0.214358 -0.101497 0.169431 0.202412 0.237081 0.152822 0.170386 0.179856 0.153800 0.223199 0.166686 0.142664 0.160849 0.153971 -0.00000 -1.7550 0.0153 0.2320 1.7703 -89.6760 -100.1950 -88.4989 11.3476 -1.0490 0.5909 3.1139 -7.4050 4.2911 11.3476 -1.0490 0.5909 -62.3474 -0.5353 20.0827 0.9773 19.0418 2.0831 12.2233 -13.0360 1.8341 5.6286 -2057.5940 -879.1251 -712.2245 102.3592 10.5459 37.2638 -0.0211 -16.6210 -1.6767 -531.5117 -494.4253 -260.7526 17.2061 -10.6981 -5.1584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Dimethoate CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3106608 RMSD=2.002e-09 Dipole=-0.6895553,0.0290024,0.0937694 Quadrupole=3.0581282,-6.2591615,3.2010333,8.0865093,-0.0566509,-0.3462377 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.4668941362 -1.3410093008 -1.0671494564 0 -0.9241321979 2.0696226873 -0.612529236 0 -1.0291413477 0.2968461277 0.1789853983 0 -2.4773416931 -0.2203810414 0.6779198199 0 -0.168381211 0.1863776659 1.5270612529 0 2.7037483508 -1.4528530331 -0.0966135581 0 2.4219147887 0.7976134685 -0.3147923197 0 1.1232524152 -0.6832842974 -1.7392107482 0 2.165502793 -0.4967760775 -0.6348778417 0 -3.6658831307 -0.0681500904 -0.1293890797 0 0.034423147 -1.0536812667 2.2550821157 0 3.2205155963 1.1378368732 0.8537877636 0 1.4733899155 -1.4637481643 -2.4142994778 0 0.9152537945 0.2265027175 -2.3031559596 0 1.7716871941 1.4973300996 -0.6482122756 0 -4.4830343059 -0.4602155706 0.4725965782 0 -3.5744597311 -0.6407695399 -1.0553593767 0 -3.8345949851 0.9859362801 -0.3570307233 0 0.4938623452 -0.7604276123 3.1967673136 0 0.7075300321 -1.7031775807 1.6937133716 0 -0.9213443287 -1.5462004261 2.4403244463 0 3.6153467603 2.1476720037 0.7388783341 0 4.0458136192 0.4324455991 0.9380817122 0 2.6179964031 1.0872072002 1.7668743512