Gaussian 16 GINC-DEPAZ05 APULGAR Optimization etridiazole/ CONF1 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 62 62 326 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C5H5Cl3N2OS)] C1[X(C5H5Cl3N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 242.49029999999993 0 1 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8148,-.9113,-1.6127;2.8459,.996,.2754;1.5888,-1.4111,1.2196;-1.5272,2.125,.1724;-3.1749,.1312,-.2974;-.8779,-.2798,-.2312;.0897,1.7667,.2093;.2046,.5012,-.0155;-3.4935,-1.2693,-.5048;-1.9302,.4727,-.1544;1.5581,-.1565,-.0311;-3.4114,-2.0644,.7738;-4.5108,-1.2485,-.8877;-2.8439,-1.6731,-1.2813;-2.397,-2.1248,1.1644;-4.0619,-1.6498,1.5433;-3.7467,-3.0811,.5673; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595562/Gau-8498.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595562/" chk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etridiazole/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 8 9 9 9 12 12 12 11 11 11 7 10 9 10 8 10 8 11 12 13 14 15 16 17 1.7712 1.7552 1.7717 1.6565 1.7318 1.4512 1.2986 1.3521 1.2959 1.2904 1.5049 1.5079 1.0871 1.09 1.0887 1.0895 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 4 6 6 7 5 5 5 12 12 13 4 4 5 1 1 1 2 2 3 9 9 9 15 15 16 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 8 7 11 11 12 13 14 13 14 14 5 6 6 2 3 8 3 8 8 15 16 17 16 17 17 91.4291 118.6837 107.7724 107.1688 121.528 117.7719 120.697 112.0686 103.7277 109.1754 111.0803 112.1056 108.2947 119.6507 112.1002 128.2478 109.23 109.0318 109.0138 109.21 111.7818 108.531 112.5934 111.4523 108.3209 108.9098 107.6203 107.7574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 10 10 10 9 9 10 10 8 8 4 4 6 6 6 7 7 7 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 10 10 9 9 9 10 10 8 8 10 10 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 5 6 12 13 14 4 6 7 11 4 5 6 11 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 0.0576 -179.9021 -0.2845 76.6875 -163.4075 -48.1259 -176.9876 3.4635 -0.3991 178.9676 0.4016 179.9785 0.184 -179.1644 59.5189 -179.6269 -59.1194 -121.1089 -0.2547 120.2528 -66.1013 56.6274 175.0063 178.3859 -58.8854 59.4935 57.0752 179.8039 -61.8172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 338 A 326 A 537 338 1168.8580861292 17 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= 326 RedAO= T EigKep= 4.92D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00720 0.01014 0.02237 0.02483 0.02648 0.03473 0.04155 0.04886 0.05339 0.05666 0.05989 0.11133 0.11552 0.12136 0.13837 0.15710 0.15909 0.16010 0.19351 0.23305 0.24309 0.24946 0.25001 0.25085 0.25463 0.26104 0.27568 0.28185 0.29569 0.29984 0.30906 0.31725 0.32118 0.34793 0.34858 0.34877 0.35109 0.35233 0.38225 0.40136 0.54565 0.65696 0.67166 0.69677 -6.24918706e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41968 3.38027 3.42130 3.18071 3.32067 2.79434 2.47421 2.58014 2.46781 2.46144 2.86715 2.85669 2.05583 2.05896 2.06227 2.06404 2.06653 1.59018 2.06988 1.88671 1.87005 2.12196 2.05204 2.10918 1.93314 1.79543 1.88565 1.95731 1.97129 1.91181 2.08739 1.95587 2.23988 1.89996 1.90124 1.90352 1.90048 1.95804 1.89990 1.94679 1.93287 1.89450 1.90547 1.89043 1.89249 -0.00198 -3.13144 0.00174 1.39862 -2.79001 -0.76894 -3.07454 0.07699 -0.00077 3.13622 -0.00091 3.13136 0.00205 -3.13478 1.02871 3.13503 -1.04363 -2.11745 -0.01113 2.09339 -1.11582 1.01022 3.08589 -3.11068 -0.98464 1.09103 1.00199 3.12802 -1.07949 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00015 -0.00008 -0.00009 0.00003 0.00003 -0.00006 0.00002 0.00000 0.00003 0.00029 -0.00008 0.00001 0.00003 0.00001 0.00001 0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00007 -0.00008 -0.00005 0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00002 -0.00005 0.00006 0.00001 -0.00010 0.00003 0.00008 -0.00000 -0.00000 -0.00009 -0.00003 0.00004 0.00003 -0.00006 0.00018 0.00019 0.00011 -0.00040 -0.00029 -0.00003 -0.00009 0.00006 -0.00004 -0.00001 0.00004 -0.00018 -0.00013 -0.00012 -0.00023 -0.00018 -0.00017 0.00054 0.00062 0.00063 0.00059 0.00067 0.00067 0.00057 0.00065 0.00066 0.00015 0.00018 0.00019 0.00003 0.00008 -0.00007 0.00009 -0.00003 0.00009 -0.00002 -0.00024 0.00007 0.00000 -0.00002 -0.00000 -0.00001 -0.00003 -0.00004 -0.00007 -0.00000 0.00005 0.00001 0.00004 -0.00005 -0.00006 0.00011 0.00006 -0.00002 -0.00008 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00000 0.00010 -0.00005 -0.00008 0.00008 -0.00006 -0.00006 -0.00003 0.00000 0.00009 0.00007 0.00009 -0.00014 -0.00008 0.00003 0.00004 0.00014 -0.00011 -0.00017 0.00002 0.00005 0.00005 0.00011 -0.00009 -0.00011 -0.00001 -0.00004 -0.00011 0.00002 -0.00002 -0.00008 0.00008 -0.00001 0.00002 -0.00000 -0.00009 -0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00003 0.00010 -0.00007 0.00010 -0.00004 0.00004 -0.00001 0.00009 0.00001 0.00006 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00004 0.00002 0.00004 -0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00000 0.00006 -0.00002 -0.00004 0.00002 0.00002 0.00005 0.00001 -0.00007 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00004 0.00013 -0.00011 -0.00015 0.00021 0.00023 0.00025 -0.00051 -0.00047 -0.00001 -0.00004 0.00011 0.00007 -0.00010 -0.00007 -0.00019 -0.00017 -0.00022 -0.00022 -0.00020 -0.00025 0.00062 0.00062 0.00065 0.00059 0.00058 0.00062 0.00062 0.00061 0.00065 3.41971 3.38029 3.42140 3.18064 3.32077 2.79430 2.47425 2.58013 2.46790 2.46145 2.86720 2.85669 2.05584 2.05897 2.06228 2.06404 2.06654 1.59018 2.06985 1.88667 1.87007 2.12200 2.05203 2.10914 1.93315 1.79545 1.88566 1.95731 1.97125 1.91181 2.08745 1.95585 2.23985 1.89998 1.90125 1.90357 1.90049 1.95796 1.89989 1.94676 1.93289 1.89447 1.90547 1.89044 1.89252 -0.00185 -3.13155 0.00160 1.39883 -2.78978 -0.76869 -3.07505 0.07652 -0.00077 3.13618 -0.00080 3.13143 0.00195 -3.13486 1.02852 3.13486 -1.04385 -2.11767 -0.01133 2.09314 -1.11519 1.01083 3.08654 -3.11009 -0.98406 1.09164 1.00261 3.12864 -1.07885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.001378 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.937121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 7 8 9 9 9 12 12 12 11 11 11 7 10 9 10 8 10 8 11 12 13 14 15 16 17 1.8096 1.7888 1.8105 1.6832 1.7572 1.4787 1.3093 1.3654 1.3059 1.3025 1.5172 1.5117 1.0879 1.0896 1.0913 1.0922 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 4 6 6 7 5 5 5 12 12 13 4 4 5 1 1 1 2 2 3 9 9 9 15 15 16 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 8 7 11 11 12 13 14 13 14 14 5 6 6 2 3 8 3 8 8 15 16 17 16 17 17 91.1105 118.5954 108.1005 107.1461 121.5796 117.573 120.8469 110.7609 102.8703 108.0398 112.1457 112.9465 109.5386 119.5988 112.0632 128.3359 108.8595 108.9329 109.0639 108.8894 112.1873 108.8565 111.5428 110.7455 108.5471 109.1755 108.3136 108.4316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 10 10 10 9 9 10 10 8 8 4 4 6 6 6 7 7 7 5 5 5 13 13 13 14 14 4 4 4 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 10 10 9 9 9 10 10 8 8 10 10 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 5 6 12 13 14 4 6 7 11 4 5 6 11 1 2 3 1 2 3 15 16 17 15 16 17 15 16 -0.1134 -179.4181 0.0998 80.1348 -159.8556 -44.0569 -176.1584 4.4113 -0.0439 179.6921 -0.052 179.4135 0.1175 -179.6099 58.9409 179.6242 -59.7955 -121.3211 -0.6378 119.9425 -63.9316 57.8812 176.8084 -178.2287 -56.4159 62.5113 57.4097 179.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0163343580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8148,-.9113,-1.6127;2.8459,.9961,.2754;1.5888,-1.4111,1.2196;-1.5272,2.125,.1724;-3.1749,.1312,-.2974;-.8779,-.2798,-.2312;.0897,1.7667,.2093;.2046,.5012,-.0155;-3.4935,-1.2693,-.5048;-1.9302,.4727,-.1544;1.5581,-.1565,-.0311;-3.4114,-2.0644,.7738;-4.5108,-1.2485,-.8876;-2.8439,-1.6731,-1.2813;-2.397,-2.1248,1.1644;-4.0619,-1.6498,1.5433;-3.7467,-3.0811,.5673; 0.000000 2.875086 0.000000 2.884941 2.875112 0.000000 4.855368 4.517633 4.828075 0.000000 5.264396 6.109497 5.231921 2.628850 0.000000 3.091602 3.968775 3.077257 2.523391 2.334401 0.000000 3.669754 2.862670 3.656007 1.656521 3.686311 2.306128 0.000000 2.671863 2.702955 2.664291 2.381432 3.411351 1.352137 1.290415 0.000000 5.434512 6.777089 5.368786 3.980777 1.451226 2.809889 4.750425 4.129194 0.000000 4.250518 4.823855 4.221394 1.731849 1.298600 1.295928 2.426203 2.139490 2.366749 0.000000 1.771239 1.755245 1.771710 3.842616 4.749180 2.447299 2.431587 1.504901 5.194360 3.546705 0.000000 5.859910 6.983474 5.062410 4.632826 2.454399 3.257850 5.220481 4.503428 1.507874 3.081008 5.383640 0.000000 6.375885 7.778884 6.455361 4.626664 2.009123 3.816657 5.608795 5.104568 1.087087 3.187408 6.225496 2.152812 0.000000 4.732176 6.474669 5.096272 4.274641 2.081629 2.628509 4.760214 3.952594 1.089960 2.590210 4.820825 2.167640 1.764554 0.000000 5.188806 6.165846 4.049542 4.449895 2.798513 2.767547 4.715846 3.880223 2.172671 2.950313 4.576606 1.088748 3.073582 2.526883 0.000000 6.711309 7.505086 5.665046 4.749058 2.710537 3.894075 5.539658 5.025930 2.159284 3.454237 6.024348 1.089549 2.504389 3.076109 1.772389 0.000000 6.355384 7.756999 5.628699 5.673267 3.375461 4.088407 6.192499 5.365203 2.120395 4.055908 6.087020 1.090321 2.461519 2.492970 1.758651 1.760835 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8432,-1.0143,1.5922;-2.9765,.8158,-.3137;-1.5522,-1.5053,-1.2357;1.3109,2.2319,-.1653;3.0814,.3527,.3296;.8175,-.2095,.239;-.2782,1.7673,-.2191;-.3118,.4975,.0086;3.4895,-1.0231,.5453;1.8185,.6108,.1716;-1.6188,-.2483,.011;3.4748,-1.8251,-.7315;4.4987,-.934,.9395;2.8592,-1.467,1.3157;2.4711,-1.9536,-1.1333;4.1053,-1.3704,-1.495;3.8743,-2.8169,-.5179; 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0.000000 2.926957 0.000000 2.945943 2.928201 0.000000 4.920919 4.592440 4.905095 0.000000 5.302050 6.188964 5.305442 2.659860 0.000000 3.124634 4.024459 3.128987 2.552878 2.353883 0.000000 3.724453 2.910794 3.711181 1.683157 3.727753 2.328830 0.000000 2.714822 2.747984 2.712084 2.412941 3.444903 1.365351 1.302539 0.000000 5.470999 6.864336 5.436449 4.037549 1.478702 2.841688 4.810411 4.176149 0.000000 4.290315 4.893533 4.286102 1.757221 1.309298 1.305909 2.456723 2.162752 2.398772 0.000000 1.809619 1.788760 1.810475 3.887536 4.789515 2.466559 2.454632 1.517229 5.240670 3.578529 0.000000 5.987679 7.132649 5.204153 4.676044 2.460998 3.339545 5.300241 4.595538 1.511697 3.120708 5.500485 0.000000 6.370617 7.843408 6.519385 4.667368 2.021566 3.828028 5.649993 5.130667 1.087897 3.201133 6.249544 2.169939 0.000000 4.705992 6.487283 5.074665 4.298920 2.090825 2.593718 4.766208 3.934515 1.089554 2.578798 4.792237 2.180974 1.778620 0.000000 5.363708 6.315690 4.206639 4.441830 2.765058 2.843334 4.762113 3.961001 2.165115 2.950900 4.707319 1.091306 3.079688 2.530306 0.000000 6.865854 7.704160 5.878244 4.797426 2.706109 4.000025 5.646569 5.151167 2.155910 3.504573 6.186087 1.092243 2.500005 3.081808 1.779601 0.000000 6.449626 7.872350 5.720227 5.717823 3.395778 4.144871 6.256521 5.431866 2.129033 4.090044 6.168662 1.093562 2.505412 2.513606 1.771105 1.773180 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8558,-1.0365,1.6205;-3.029,.8298,-.305;-1.5849,-1.527,-1.2717;1.3338,2.2572,-.1666;3.1052,.3434,.357;.8207,-.2111,.2355;-.2813,1.7874,-.2284;-.3174,.5055,.0001;3.5118,-1.0634,.5623;1.8354,.6092,.1805;-1.635,-.2467,.0074;3.5867,-1.7976,-.757;4.4874,-.9673,1.034;2.8117,-1.5183,1.2624;2.6083,-1.8612,-1.2363;4.2869,-1.3045,-1.435;3.9443,-2.8139,-.5698; 0.8387023 0.3692090 0.3111979 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= 338 338 338 338 338 MxSgAt= 17 MxSgA2= 17. 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= 326 RedAO= T EigKep= 5.67D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 338 338 338 338 338 MxSgAt= 17 MxSgA2= 17. 1 2.12298251e+00 -6.16893305e-01 1.61806165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 0.002570750 -0.007126067 -0.016425684 0.013351900 0.011174952 0.002886490 0.000625779 -0.012704015 0.013326964 -0.009722788 0.014622183 0.002275361 -0.010481134 0.004377889 -0.000448780 0.001303973 -0.012116611 -0.002236955 0.008364909 0.012192504 0.002692341 0.005658654 -0.004613498 -0.000721500 -0.004170732 -0.010695604 -0.003744498 -0.002689820 0.001046585 -0.000235093 -0.005206389 0.002782264 0.000085106 0.000276467 -0.002437819 0.003141018 -0.001103757 0.001321181 -0.000158971 0.001652143 0.001287089 -0.000311739 0.001683871 0.001108492 -0.000074244 -0.001284278 0.001893588 0.000840657 -0.000829547 -0.002113114 -0.000890474 0.016425684 0.006389937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2157.25335202461 -2157.25335274938 -0.000000724768 -2157.25335272337 0.000000026008 -2157.25335276546 -0.000000042093 -2157.25335276615 -0.000000000689 -2157.25335276630 -0.000000000143 -2157.25335276634 -0.000000000043 -2157.25335276630 0.000000000035 -2157.25335277 8 2.152011750958e+03 -7.415971954936e+03 1.954304245039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246492642 LenY= 4246377957 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) PT14082.400S 2022-12-14T18:14:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.311127 -0.315074 -0.298141 0.379949 -0.108639 0.094237 -0.006298 -1.802018 -0.229935 0.075904 2.016090 -0.380563 0.193998 0.198262 0.160414 0.163676 0.169264 0.00000 -101.58190 -101.58075 -101.58067 -88.92411 -19.19701 -14.36244 -14.34237 -10.38091 -10.32563 -10.28720 -10.23641 -10.16312 -9.49658 -9.49534 -9.49527 -8.00867 -7.26206 -7.26070 -7.26062 -7.25082 -7.25062 -7.24966 -7.24958 -7.24947 -7.24940 -5.97269 -5.96800 -5.96333 -1.12298 -1.03985 -0.95456 -0.91061 -0.85095 -0.85038 -0.81210 -0.77119 -0.69283 -0.66886 -0.61701 -0.57904 -0.54713 -0.52196 -0.50667 -0.48533 -0.47848 -0.47163 -0.43779 -0.42409 -0.41263 -0.39175 -0.37201 -0.36815 -0.36700 -0.35499 -0.34694 -0.34333 -0.33757 -0.33744 -0.31990 -0.31376 -0.30950 -0.27457 -0.06689 -0.05976 -0.03333 -0.02394 -0.01471 0.00272 0.01952 0.02286 0.02641 0.03676 0.04110 0.04331 0.04698 0.05144 0.05843 0.06619 0.07345 0.07873 0.08261 0.08373 0.08804 0.09139 0.10074 0.10412 0.11035 0.11232 0.11481 0.11861 0.12481 0.13503 0.13793 0.14277 0.14346 0.15166 0.15777 0.16046 0.16964 0.17153 0.17983 0.18144 0.18693 0.19603 0.20514 0.21122 0.22286 0.22912 0.23650 0.24425 0.24988 0.25278 0.25577 0.25902 0.26707 0.27396 0.28028 0.28663 0.29575 0.29651 0.30748 0.31543 0.31853 0.33160 0.33651 0.33974 0.35062 0.37098 0.38481 0.39691 0.39871 0.40216 0.41857 0.42280 0.42879 0.44794 0.44834 0.45941 0.46487 0.47406 0.48160 0.48316 0.49610 0.49980 0.52422 0.53706 0.54476 0.55193 0.56041 0.57123 0.57636 0.61607 0.63479 0.66384 0.67055 0.67995 0.68528 0.69047 0.69951 0.71395 0.73292 0.73772 0.77356 0.77973 0.79575 0.81275 0.83534 0.83572 0.85013 0.85335 0.86305 0.87544 0.87713 0.88501 0.88878 0.89135 0.90121 0.90695 0.92562 0.93831 0.94291 0.95420 0.95990 0.96638 0.98593 1.00291 1.00626 1.01171 1.03265 1.04420 1.06829 1.10287 1.11804 1.13974 1.15444 1.18847 1.20501 1.22541 1.24063 1.27319 1.28647 1.30062 1.30396 1.32139 1.36159 1.40992 1.41941 1.43977 1.45886 1.47044 1.51662 1.51765 1.53919 1.56699 1.57868 1.58271 1.62677 1.64707 1.65891 1.68935 1.69538 1.71372 1.73257 1.74777 1.78147 1.80017 1.80993 1.82819 1.86252 1.89837 1.95205 1.95912 1.97843 2.04020 2.06650 2.07663 2.09894 2.10382 2.17135 2.23604 2.24585 2.25953 2.28185 2.28476 2.31287 2.31850 2.33782 2.34696 2.36420 2.43515 2.44738 2.46079 2.49540 2.50540 2.53487 2.54280 2.56270 2.58362 2.58866 2.61499 2.62173 2.64001 2.68925 2.72832 2.75183 2.76918 2.78868 2.82796 2.84424 2.85654 2.89200 2.96034 3.03559 3.04638 3.05918 3.06777 3.13222 3.19196 3.25038 3.33995 3.35739 3.53558 3.75496 3.80575 3.81849 3.84034 3.87365 3.92736 3.94641 3.97533 4.07615 4.22819 4.41257 4.58126 4.93840 5.01848 5.34602 5.73664 7.96785 9.72039 9.74181 9.77296 17.25388 17.40303 17.44603 23.46316 23.78751 23.82397 23.84623 23.96715 25.83101 25.85736 25.91079 25.94876 25.97865 26.08287 26.34314 26.47801 26.72919 35.48708 35.64123 49.90937 189.13540 215.70783 215.73182 215.78293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.288566 -0.286547 -0.281573 0.360575 -0.113472 0.094954 -0.001768 -1.736596 -0.217152 0.091550 1.863362 -0.383582 0.197360 0.202060 0.161909 0.165718 0.171768 -0.00000 2.20960907e+00 -6.53074296e-01 1.62985712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6163 -1.6599 0.4143 5.8711 -86.4440 -97.7537 -96.9591 -5.6111 1.1813 -0.0613 7.2749 -4.0347 -3.2401 -5.6111 1.1813 -0.0613 58.4990 -11.0450 4.9401 16.2778 -25.3700 6.1491 2.4793 -7.0378 0.2697 -3.0682 -2759.6253 -1129.1414 -490.7544 -129.6995 38.0856 0.1788 1.6385 2.0945 -3.7208 -641.7425 -571.0276 -268.4695 -17.2321 5.1466 4.8183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2157.2533528 2.836E-9 1.865E-5 4.8159899,-2.3689146,-2.4470753,4.7114605,0.7806437,-0.0050581 C01 [X(C5H5Cl3N2O1S1)] -2.1611957 -0.8056471 -0.1249351 0.000001246 -0.000003783 -0.000021425 0.000012743 0.000014052 -0.000001314 0.000004459 -0.000026326 0.000011708 0.000030049 0.000023046 0.000000963 -0.000036230 -0.000038285 0.000019475 0.000055475 -0.000028120 -0.000002620 -0.000013564 -0.000010241 0.000014551 0.000003800 -0.000004382 -0.000002033 0.000009963 0.000043574 -0.000016721 -0.000019167 0.000024808 0.000007569 -0.000043047 0.000017829 -0.000026662 -0.000003410 -0.000018075 0.000015183 -0.000005865 0.000003197 0.000006278 -0.000006586 -0.000002163 0.000003201 0.000002584 0.000004189 -0.000001828 0.000002830 -0.000002625 0.000001489 0.000004720 0.000003303 -0.000007813 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization etridiazole/ CONF1 water EM64L-G16RevC.01 45 C1[X(C5H5Cl3N2OS)] 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 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; Optimization etridiazole/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 7 8 9 9 9 12 12 12 11 11 11 7 10 9 10 8 10 8 11 12 13 14 15 16 17 1.8096 1.7888 1.8105 1.6832 1.7572 1.4787 1.3093 1.3654 1.3059 1.3025 1.5172 1.5117 1.0879 1.0896 1.0913 1.0922 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 8 4 6 6 7 5 5 5 12 12 13 4 4 5 1 1 1 2 2 3 9 9 9 15 15 16 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 8 7 11 11 12 13 14 13 14 14 5 6 6 2 3 8 3 8 8 15 16 17 16 17 17 91.1105 118.5954 108.1005 107.1461 121.5796 117.573 120.8469 110.7609 102.8703 108.0398 112.1457 112.9465 109.5386 119.5988 112.0632 128.3359 108.8595 108.9329 109.0639 108.8894 112.1873 108.8565 111.5428 110.7455 108.5471 109.1755 108.3136 108.4316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 10 10 10 9 9 10 10 8 8 4 4 6 6 6 7 7 7 5 5 5 13 13 13 14 14 14 4 4 4 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 10 10 9 9 9 10 10 8 8 10 10 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 5 6 12 13 14 4 6 7 11 4 5 6 11 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 -0.1134 -179.4181 0.0998 80.1348 -159.8556 -44.0569 -176.1584 4.4113 -0.0439 179.6921 -0.052 179.4135 0.1175 -179.6099 58.9409 179.6242 -59.7955 -121.3211 -0.6378 119.9425 -63.9316 57.8812 176.8084 -178.2287 -56.4159 62.5113 57.4097 179.2225 -61.8504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00258 0.00496 0.01185 0.02972 0.03426 0.04064 0.04225 0.04401 0.04424 0.05216 0.06105 0.07660 0.08881 0.09221 0.12185 0.12331 0.12993 0.15396 0.16413 0.17001 0.17954 0.18179 0.18774 0.19880 0.21000 0.22670 0.23335 0.24308 0.25253 0.27445 0.27957 0.30548 0.31977 0.32281 0.33620 0.33762 0.34288 0.34499 0.35269 0.39664 0.45195 0.47923 0.53410 0.58761 Angle between quadratic step and forces= 76.09 degrees. 1 2 0.00092939 0.00000067 0.00000045 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41968 3.38027 3.42130 3.18071 3.32067 2.79434 2.47421 2.58014 2.46781 2.46144 2.86715 2.85669 2.05583 2.05896 2.06227 2.06404 2.06653 1.59018 2.06988 1.88671 1.87005 2.12196 2.05204 2.10918 1.93314 1.79543 1.88565 1.95731 1.97129 1.91181 2.08739 1.95587 2.23988 1.89996 1.90124 1.90352 1.90048 1.95804 1.89990 1.94679 1.93287 1.89450 1.90547 1.89043 1.89249 -0.00198 -3.13144 0.00174 1.39862 -2.79001 -0.76894 -3.07454 0.07699 -0.00077 3.13622 -0.00091 3.13136 0.00205 -3.13478 1.02871 3.13503 -1.04363 -2.11745 -0.01113 2.09339 -1.11582 1.01022 3.08589 -3.11068 -0.98464 1.09103 1.00199 3.12802 -1.07949 0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00010 0.00023 -0.00011 0.00008 -0.00015 0.00005 -0.00004 0.00010 -0.00000 -0.00011 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00009 0.00007 -0.00003 -0.00009 -0.00000 0.00008 -0.00004 -0.00004 0.00000 -0.00003 0.00013 -0.00004 -0.00003 -0.00004 -0.00009 0.00002 -0.00003 -0.00001 0.00004 0.00008 0.00018 -0.00021 -0.00019 0.00093 0.00095 0.00101 -0.00142 -0.00144 0.00002 -0.00014 0.00013 0.00015 -0.00016 0.00000 -0.00032 -0.00025 -0.00034 -0.00048 -0.00040 -0.00050 0.00113 0.00106 0.00115 0.00104 0.00097 0.00107 0.00114 0.00108 0.00117 -0.00000 0.00010 0.00023 -0.00011 0.00008 -0.00015 0.00005 -0.00004 0.00010 -0.00000 -0.00011 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00009 0.00007 -0.00003 -0.00009 -0.00000 0.00008 -0.00004 -0.00004 0.00000 -0.00003 0.00013 -0.00004 -0.00003 -0.00004 -0.00009 0.00002 -0.00003 -0.00001 0.00004 0.00008 0.00018 -0.00021 -0.00019 0.00093 0.00095 0.00101 -0.00142 -0.00144 0.00002 -0.00014 0.00013 0.00015 -0.00016 0.00000 -0.00032 -0.00025 -0.00034 -0.00048 -0.00040 -0.00050 0.00113 0.00106 0.00115 0.00104 0.00097 0.00107 0.00114 0.00108 0.00117 3.41968 3.38037 3.42153 3.18060 3.32075 2.79419 2.47427 2.58010 2.46791 2.46144 2.86704 2.85676 2.05584 2.05895 2.06228 2.06403 2.06652 1.59018 2.06985 1.88669 1.87009 2.12198 2.05204 2.10915 1.93313 1.79552 1.88572 1.95728 1.97119 1.91180 2.08747 1.95583 2.23984 1.89996 1.90121 1.90365 1.90044 1.95801 1.89987 1.94669 1.93289 1.89448 1.90546 1.89047 1.89257 -0.00180 -3.13164 0.00155 1.39955 -2.78906 -0.76792 -3.07596 0.07555 -0.00074 3.13608 -0.00078 3.13150 0.00189 -3.13478 1.02839 3.13479 -1.04397 -2.11793 -0.01154 2.09289 -1.11469 1.01128 3.08704 -3.10964 -0.98367 1.09209 1.00313 3.12910 -1.07832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003058 0.000929 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.118930e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 338 A 326 A 326 537 338 62 62 1152.4155157875 17 17 17 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 -0.0164254435 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.926957 0.000000 2.945943 2.928201 0.000000 4.920919 4.592440 4.905095 0.000000 5.302050 6.188964 5.305442 2.659860 0.000000 3.124634 4.024459 3.128987 2.552878 2.353883 0.000000 3.724453 2.910794 3.711181 1.683157 3.727753 2.328830 0.000000 2.714822 2.747984 2.712084 2.412941 3.444903 1.365351 1.302539 0.000000 5.470999 6.864336 5.436449 4.037549 1.478702 2.841688 4.810411 4.176149 0.000000 4.290315 4.893533 4.286102 1.757221 1.309298 1.305909 2.456723 2.162752 2.398772 0.000000 1.809619 1.788760 1.810475 3.887536 4.789515 2.466559 2.454632 1.517229 5.240670 3.578529 0.000000 5.987679 7.132649 5.204153 4.676044 2.460998 3.339545 5.300241 4.595538 1.511697 3.120708 5.500485 0.000000 6.370617 7.843408 6.519385 4.667368 2.021566 3.828028 5.649993 5.130667 1.087897 3.201133 6.249544 2.169939 0.000000 4.705992 6.487283 5.074665 4.298920 2.090825 2.593718 4.766208 3.934515 1.089554 2.578798 4.792237 2.180974 1.778620 0.000000 5.363708 6.315690 4.206639 4.441830 2.765058 2.843334 4.762113 3.961001 2.165115 2.950900 4.707319 1.091306 3.079688 2.530306 0.000000 6.865854 7.704160 5.878244 4.797426 2.706109 4.000025 5.646569 5.151167 2.155910 3.504573 6.186087 1.092243 2.500005 3.081808 1.779601 0.000000 6.449626 7.872350 5.720227 5.717823 3.395778 4.144871 6.256521 5.431866 2.129033 4.090044 6.168662 1.093562 2.505412 2.513606 1.771105 1.773180 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8558,-1.0365,1.6205;-3.029,.8298,-.305;-1.5849,-1.527,-1.2717;1.3338,2.2572,-.1666;3.1052,.3434,.357;.8207,-.2111,.2355;-.2813,1.7874,-.2284;-.3174,.5055,.0001;3.5118,-1.0634,.5623;1.8354,.6092,.1805;-1.635,-.2467,.0074;3.5867,-1.7976,-.757;4.4874,-.9673,1.034;2.8117,-1.5183,1.2624;2.6083,-1.8612,-1.2363;4.2869,-1.3045,-1.435;3.9443,-2.8139,-.5698; 0.8387023 0.3692090 0.3111979 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= 326 RedAO= T EigKep= 5.67D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 338 338 338 338 338 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25335276622 -2157.25335277 1 2.152011751403e+03 -7.415971954031e+03 1.954304243689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246492642 LenY= 4246377957 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5214 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1448203773. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.03D-14 1.85D-09 XBig12= 1.54D+02 6.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.03D-14 1.85D-09 XBig12= 5.60D+01 1.33D+00. 51 vectors produced by pass 2 Test12= 3.03D-14 1.85D-09 XBig12= 8.96D-01 1.29D-01. 51 vectors produced by pass 3 Test12= 3.03D-14 1.85D-09 XBig12= 2.66D-02 3.20D-02. 51 vectors produced by pass 4 Test12= 3.03D-14 1.85D-09 XBig12= 1.00D-04 1.21D-03. 45 vectors produced by pass 5 Test12= 3.03D-14 1.85D-09 XBig12= 2.58D-07 5.57D-05. 29 vectors produced by pass 6 Test12= 3.03D-14 1.85D-09 XBig12= 4.47D-10 2.91D-06. 3 vectors produced by pass 7 Test12= 3.03D-14 1.85D-09 XBig12= 6.78D-13 8.82D-08. 2 vectors produced by pass 8 Test12= 3.03D-14 1.85D-09 XBig12= 1.15D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.332 -3.964 191.477 3.284 -6.868 146.158 213.020 -4.712 231.225 4.472 -11.611 167.171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8812.100S 2022-12-14T18:20:49.000 -101.58190 -101.58075 -101.58067 -88.92411 -19.19701 -14.36244 -14.34237 -10.38091 -10.32563 -10.28720 -10.23641 -10.16312 -9.49658 -9.49534 -9.49527 -8.00867 -7.26206 -7.26070 -7.26062 -7.25082 -7.25062 -7.24966 -7.24958 -7.24947 -7.24940 -5.97269 -5.96800 -5.96333 -1.12298 -1.03985 -0.95456 -0.91061 -0.85095 -0.85038 -0.81210 -0.77119 -0.69283 -0.66886 -0.61701 -0.57904 -0.54713 -0.52196 -0.50667 -0.48533 -0.47848 -0.47163 -0.43779 -0.42409 -0.41263 -0.39175 -0.37201 -0.36815 -0.36700 -0.35499 -0.34694 -0.34333 -0.33757 -0.33744 -0.31990 -0.31376 -0.30950 -0.27457 -0.06689 -0.05976 -0.03333 -0.02394 -0.01471 0.00272 0.01952 0.02286 0.02641 0.03676 0.04110 0.04331 0.04698 0.05144 0.05843 0.06619 0.07345 0.07873 0.08261 0.08373 0.08804 0.09139 0.10074 0.10412 0.11035 0.11232 0.11481 0.11861 0.12481 0.13503 0.13793 0.14277 0.14346 0.15166 0.15777 0.16046 0.16964 0.17153 0.17983 0.18144 0.18693 0.19603 0.20514 0.21122 0.22286 0.22912 0.23650 0.24425 0.24988 0.25278 0.25577 0.25902 0.26707 0.27396 0.28028 0.28663 0.29575 0.29651 0.30748 0.31543 0.31853 0.33160 0.33651 0.33974 0.35062 0.37098 0.38481 0.39691 0.39871 0.40216 0.41857 0.42280 0.42879 0.44794 0.44834 0.45941 0.46487 0.47406 0.48160 0.48316 0.49610 0.49980 0.52422 0.53706 0.54476 0.55193 0.56041 0.57123 0.57636 0.61607 0.63479 0.66384 0.67055 0.67995 0.68528 0.69047 0.69951 0.71395 0.73292 0.73772 0.77356 0.77973 0.79575 0.81275 0.83534 0.83572 0.85013 0.85335 0.86305 0.87544 0.87713 0.88501 0.88878 0.89135 0.90121 0.90695 0.92562 0.93831 0.94291 0.95420 0.95990 0.96638 0.98593 1.00291 1.00626 1.01171 1.03265 1.04420 1.06829 1.10287 1.11804 1.13974 1.15444 1.18847 1.20501 1.22541 1.24063 1.27319 1.28647 1.30062 1.30396 1.32139 1.36159 1.40992 1.41941 1.43977 1.45886 1.47044 1.51662 1.51765 1.53919 1.56699 1.57868 1.58271 1.62677 1.64707 1.65891 1.68935 1.69538 1.71372 1.73257 1.74777 1.78147 1.80017 1.80993 1.82819 1.86252 1.89837 1.95205 1.95912 1.97843 2.04020 2.06650 2.07663 2.09894 2.10382 2.17135 2.23604 2.24585 2.25953 2.28185 2.28476 2.31287 2.31850 2.33782 2.34696 2.36420 2.43515 2.44738 2.46079 2.49540 2.50540 2.53487 2.54280 2.56270 2.58362 2.58866 2.61499 2.62173 2.64001 2.68925 2.72832 2.75183 2.76918 2.78868 2.82796 2.84424 2.85654 2.89200 2.96034 3.03559 3.04638 3.05918 3.06777 3.13222 3.19196 3.25038 3.33995 3.35739 3.53558 3.75496 3.80575 3.81849 3.84034 3.87365 3.92736 3.94641 3.97533 4.07615 4.22819 4.41257 4.58126 4.93840 5.01848 5.34602 5.73664 7.96785 9.72039 9.74181 9.77296 17.25388 17.40303 17.44603 23.46316 23.78751 23.82397 23.84623 23.96715 25.83101 25.85736 25.91079 25.94876 25.97865 26.08287 26.34314 26.47801 26.72919 35.48708 35.64123 49.90937 189.13540 215.70783 215.73182 215.78293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.288566 -0.286547 -0.281573 0.360576 -0.113472 0.094953 -0.001768 -1.736596 -0.217152 0.091550 1.863362 -0.383582 0.197360 0.202060 0.161909 0.165718 0.171768 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S O N N C C C C C -0.288566 -0.286547 -0.281573 0.360576 -0.113472 0.094953 -0.001768 -1.736596 0.182268 0.091550 1.863362 0.115813 -0.00000 2.20961003e+00 -6.53073922e-01 1.62985762e-01 1.96331742e+02 -3.96396537e+00 1.91477240e+02 3.28449272e+00 -6.86807100e+00 1.46157815e+02 -7.8137 -0.0028 -0.0027 -0.0016 2.5880 12.6151 26.5931 57.6008 69.5895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2070 57.5996 69.5769 101.5856 120.0679 175.8483 225.6840 235.1747 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2157.2533528 3.403E-9 1.865E-5 0.1028444 0.1154758 -2157.1378769 -2157.1369327 -2157.1918863 4.8159925,-2.3689163,-2.4470762,4.7114566,0.7806441,-0.0050588 C01 [X(C5H5Cl3N2O1S1)] -2.1611966 -0.8056468 -0.1249351 -0.2586007 0.0983687 0.0944056 0.1126171 -0.3582946 -0.3082619 0.1149623 -0.3170934 -0.8880402 -0.5395782 -0.4429753 -0.1026408 -0.3582017 -0.4905407 -0.0830904 -0.0914013 -0.0877713 -0.1912868 -0.2519072 0.0728695 0.0004883 0.0957001 -0.6558441 0.4136011 -0.0173586 0.4253051 -0.6014125 0.0685639 0.2713447 0.0469495 -0.2805724 -0.207728 -0.0968458 -0.0636659 -0.0817594 0.2459483 -2.1476077 -1.0501482 -0.1933688 -0.9693755 -1.4137796 -0.0824304 -0.3217462 -0.2153137 -0.4424186 -1.8711869 -0.1849605 -0.0871732 0.3354848 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-0.0677393 -0.0131009 -0.0930033 -0.1192219 -0.0341306 0.024551 -0.0194294 0.0768457 195.8539422|4.4079857|191.803872|1.6685352|7.7748549|146.3089827 0.000001242 -0.000003787 -0.000021435 0.000012757 0.000014062 -0.000001314 0.000004456 -0.000026326 0.000011710 0.000030043 0.000023022 0.000000959 -0.000036165 -0.000038295 0.000019480 0.000055469 -0.000028137 -0.000002625 -0.000013567 -0.000010222 0.000014552 0.000003854 -0.000004386 -0.000002030 0.000009968 0.000043603 -0.000016726 -0.000019262 0.000024838 0.000007569 -0.000043066 0.000017817 -0.000026655 -0.000003410 -0.000018079 0.000015183 -0.000005865 0.000003193 0.000006279 -0.000006587 -0.000002167 0.000003201 0.000002587 0.000004190 -0.000001826 0.000002829 -0.000002623 0.000001491 0.000004718 0.000003298 -0.000007813 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C5H5Cl3N2OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etridiazole/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 338 A 326 A 326 537 338 62 62 1152.4155157875 17 17 17 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 -0.0164254435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926957 0.000000 2.945943 2.928201 0.000000 4.920919 4.592440 4.905095 0.000000 5.302050 6.188964 5.305442 2.659860 0.000000 3.124634 4.024459 3.128987 2.552878 2.353883 0.000000 3.724453 2.910794 3.711181 1.683157 3.727753 2.328830 0.000000 2.714822 2.747984 2.712084 2.412941 3.444903 1.365351 1.302539 0.000000 5.470999 6.864336 5.436449 4.037549 1.478702 2.841688 4.810411 4.176149 0.000000 4.290315 4.893533 4.286102 1.757221 1.309298 1.305909 2.456723 2.162752 2.398772 0.000000 1.809619 1.788760 1.810475 3.887536 4.789515 2.466559 2.454632 1.517229 5.240670 3.578529 0.000000 5.987679 7.132649 5.204153 4.676044 2.460998 3.339545 5.300241 4.595538 1.511697 3.120708 5.500485 0.000000 6.370617 7.843408 6.519385 4.667368 2.021566 3.828028 5.649993 5.130667 1.087897 3.201133 6.249544 2.169939 0.000000 4.705992 6.487283 5.074665 4.298920 2.090825 2.593718 4.766208 3.934515 1.089554 2.578798 4.792237 2.180974 1.778620 0.000000 5.363708 6.315690 4.206639 4.441830 2.765058 2.843334 4.762113 3.961001 2.165115 2.950900 4.707319 1.091306 3.079688 2.530306 0.000000 6.865854 7.704160 5.878244 4.797426 2.706109 4.000025 5.646569 5.151167 2.155910 3.504573 6.186087 1.092243 2.500005 3.081808 1.779601 0.000000 6.449626 7.872350 5.720227 5.717823 3.395778 4.144871 6.256521 5.431866 2.129033 4.090044 6.168662 1.093562 2.505412 2.513606 1.771105 1.773180 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8558,-1.0365,1.6205;-3.029,.8298,-.305;-1.5849,-1.527,-1.2717;1.3338,2.2572,-.1666;3.1052,.3434,.357;.8207,-.2111,.2355;-.2813,1.7874,-.2284;-.3174,.5055,.0001;3.5118,-1.0634,.5623;1.8354,.6092,.1805;-1.635,-.2467,.0074;3.5867,-1.7976,-.757;4.4874,-.9673,1.034;2.8117,-1.5183,1.2624;2.6083,-1.8612,-1.2363;4.2869,-1.3045,-1.435;3.9443,-2.8139,-.5698; 0.8387023 0.3692090 0.3111979 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= 326 RedAO= T EigKep= 5.67D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 338 338 338 338 338 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25335276632 -2157.25335277 1 2.152011750937e+03 -7.415971954748e+03 1.954304244872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246492642 LenY= 4246377957 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. PT466S 2022-12-14T18:21:12.000 -101.58190 -101.58075 -101.58067 -88.92411 -19.19701 -14.36244 -14.34237 -10.38091 -10.32563 -10.28720 -10.23641 -10.16312 -9.49658 -9.49534 -9.49527 -8.00867 -7.26206 -7.26070 -7.26062 -7.25082 -7.25062 -7.24966 -7.24958 -7.24947 -7.24940 -5.97269 -5.96800 -5.96333 -1.12298 -1.03985 -0.95456 -0.91061 -0.85095 -0.85038 -0.81210 -0.77119 -0.69283 -0.66886 -0.61701 -0.57904 -0.54713 -0.52196 -0.50667 -0.48533 -0.47848 -0.47163 -0.43779 -0.42409 -0.41263 -0.39175 -0.37201 -0.36815 -0.36700 -0.35499 -0.34694 -0.34333 -0.33757 -0.33744 -0.31990 -0.31376 -0.30950 -0.27457 -0.06689 -0.05976 -0.03333 -0.02394 -0.01471 0.00272 0.01952 0.02286 0.02641 0.03676 0.04110 0.04331 0.04698 0.05144 0.05843 0.06619 0.07345 0.07873 0.08261 0.08373 0.08804 0.09139 0.10074 0.10412 0.11035 0.11232 0.11481 0.11861 0.12481 0.13503 0.13793 0.14277 0.14346 0.15166 0.15777 0.16046 0.16964 0.17153 0.17983 0.18144 0.18693 0.19603 0.20514 0.21122 0.22286 0.22912 0.23650 0.24425 0.24988 0.25278 0.25577 0.25902 0.26707 0.27396 0.28028 0.28663 0.29575 0.29651 0.30748 0.31543 0.31853 0.33160 0.33651 0.33974 0.35062 0.37098 0.38481 0.39691 0.39871 0.40216 0.41857 0.42280 0.42879 0.44794 0.44834 0.45941 0.46487 0.47406 0.48160 0.48316 0.49610 0.49980 0.52422 0.53706 0.54476 0.55193 0.56041 0.57123 0.57636 0.61607 0.63479 0.66384 0.67055 0.67995 0.68528 0.69047 0.69951 0.71395 0.73292 0.73772 0.77356 0.77973 0.79575 0.81275 0.83534 0.83572 0.85013 0.85335 0.86305 0.87544 0.87713 0.88501 0.88878 0.89135 0.90121 0.90695 0.92562 0.93831 0.94291 0.95420 0.95990 0.96638 0.98593 1.00291 1.00626 1.01171 1.03265 1.04420 1.06829 1.10287 1.11804 1.13974 1.15444 1.18847 1.20501 1.22541 1.24063 1.27319 1.28647 1.30062 1.30396 1.32139 1.36159 1.40992 1.41941 1.43977 1.45886 1.47044 1.51662 1.51765 1.53919 1.56699 1.57868 1.58271 1.62677 1.64707 1.65891 1.68935 1.69538 1.71372 1.73257 1.74777 1.78147 1.80017 1.80993 1.82819 1.86252 1.89837 1.95205 1.95912 1.97843 2.04020 2.06650 2.07663 2.09894 2.10382 2.17135 2.23604 2.24585 2.25953 2.28185 2.28476 2.31287 2.31850 2.33782 2.34696 2.36420 2.43515 2.44738 2.46079 2.49540 2.50540 2.53487 2.54280 2.56270 2.58362 2.58866 2.61499 2.62173 2.64001 2.68925 2.72832 2.75183 2.76918 2.78868 2.82796 2.84424 2.85654 2.89200 2.96034 3.03559 3.04638 3.05918 3.06777 3.13222 3.19196 3.25038 3.33995 3.35739 3.53558 3.75496 3.80575 3.81849 3.84034 3.87365 3.92736 3.94641 3.97533 4.07615 4.22819 4.41257 4.58126 4.93840 5.01848 5.34602 5.73664 7.96785 9.72039 9.74181 9.77296 17.25388 17.40303 17.44603 23.46316 23.78751 23.82397 23.84623 23.96715 25.83101 25.85736 25.91079 25.94876 25.97865 26.08287 26.34314 26.47801 26.72919 35.48708 35.64123 49.90937 189.13540 215.70783 215.73182 215.78293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.288566 -0.286547 -0.281573 0.360575 -0.113473 0.094954 -0.001768 -1.736596 -0.217152 0.091550 1.863362 -0.383582 0.197360 0.202060 0.161909 0.165718 0.171768 -0.00000 5.6163 -1.6599 0.4143 5.8711 -86.4441 -97.7537 -96.9591 -5.6111 1.1813 -0.0613 7.2749 -4.0347 -3.2401 -5.6111 1.1813 -0.0613 58.4990 -11.0450 4.9401 16.2778 -25.3700 6.1491 2.4793 -7.0378 0.2697 -3.0682 -2759.6253 -1129.1414 -490.7544 -129.6995 38.0856 0.1788 1.6385 2.0945 -3.7208 -641.7425 -571.0276 -268.4695 -17.2321 5.1466 4.8183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction etridiazole/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.2533528 RMSD=5.838e-09 Dipole=-2.1611948,-0.8056472,-0.1249351 Quadrupole=4.815986,-2.3689123,-2.4470738,4.7114634,0.7806436,-0.0050578 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8321771979 -0.8847387957 -1.6928826467 0 2.9166163785 1.0264919561 0.2405771049 0 1.6664722478 -1.4435072733 1.1948328413 0 -1.5382288131 2.1421635004 0.229010675 0 -3.1820215346 0.1165776148 -0.2904152578 0 -0.8618449664 -0.2759800151 -0.2317198948 0 0.1070376341 1.7873942725 0.2449372141 0 0.2280864901 0.5155428517 -0.0087322828 0 -3.4930202704 -1.3117856277 -0.513166832 0 -1.9303022585 0.4690004337 -0.1379088248 0 1.595040088 -0.1407745449 -0.0603986899 0 -3.4839335745 -2.0722395642 0.7933002779 0 -4.4840388943 -1.2770973082 -0.9606025658 0 -2.7796358217 -1.7034374973 -1.2376106569 0 -2.4922322083 -2.0744435898 1.2487924056 0 -4.2006752571 -1.6420915302 1.4963281712 0 -3.7732443437 -3.1080096465 0.594910428 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C5H5Cl3N2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etridiazole/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 338 A 326 A 326 537 338 62 62 1152.4155157875 17 17 17 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 -0.0164254435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926957 0.000000 2.945943 2.928201 0.000000 4.920919 4.592440 4.905095 0.000000 5.302050 6.188964 5.305442 2.659860 0.000000 3.124634 4.024459 3.128987 2.552878 2.353883 0.000000 3.724453 2.910794 3.711181 1.683157 3.727753 2.328830 0.000000 2.714822 2.747984 2.712084 2.412941 3.444903 1.365351 1.302539 0.000000 5.470999 6.864336 5.436449 4.037549 1.478702 2.841688 4.810411 4.176149 0.000000 4.290315 4.893533 4.286102 1.757221 1.309298 1.305909 2.456723 2.162752 2.398772 0.000000 1.809619 1.788760 1.810475 3.887536 4.789515 2.466559 2.454632 1.517229 5.240670 3.578529 0.000000 5.987679 7.132649 5.204153 4.676044 2.460998 3.339545 5.300241 4.595538 1.511697 3.120708 5.500485 0.000000 6.370617 7.843408 6.519385 4.667368 2.021566 3.828028 5.649993 5.130667 1.087897 3.201133 6.249544 2.169939 0.000000 4.705992 6.487283 5.074665 4.298920 2.090825 2.593718 4.766208 3.934515 1.089554 2.578798 4.792237 2.180974 1.778620 0.000000 5.363708 6.315690 4.206639 4.441830 2.765058 2.843334 4.762113 3.961001 2.165115 2.950900 4.707319 1.091306 3.079688 2.530306 0.000000 6.865854 7.704160 5.878244 4.797426 2.706109 4.000025 5.646569 5.151167 2.155910 3.504573 6.186087 1.092243 2.500005 3.081808 1.779601 0.000000 6.449626 7.872350 5.720227 5.717823 3.395778 4.144871 6.256521 5.431866 2.129033 4.090044 6.168662 1.093562 2.505412 2.513606 1.771105 1.773180 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8558,-1.0365,1.6205;-3.029,.8298,-.305;-1.5849,-1.527,-1.2717;1.3338,2.2572,-.1666;3.1052,.3434,.357;.8207,-.2111,.2355;-.2813,1.7874,-.2284;-.3174,.5055,.0001;3.5118,-1.0634,.5623;1.8354,.6092,.1805;-1.635,-.2467,.0074;3.5867,-1.7976,-.757;4.4874,-.9673,1.034;2.8117,-1.5183,1.2624;2.6083,-1.8612,-1.2363;4.2869,-1.3045,-1.435;3.9443,-2.8139,-.5698; 0.8387023 0.3692090 0.3111979 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= 326 RedAO= T EigKep= 5.67D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 338 338 338 338 338 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25335276631 -2157.25335277 1 2.152011750937e+03 -7.415971954748e+03 1.954304244872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246492642 LenY= 4246377957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0193 247.02 0.0012 0.000 62 64 0.66090 62 65 -0.22023 -2157.06889769 2 Singlet-A 5.1790 239.40 0.1321 0.000 62 63 0.68750 3 Singlet-A 5.3663 231.04 0.0019 0.000 61 63 0.67916 62 65 -0.10027 4 Singlet-A 5.4619 227.00 0.0002 0.000 61 63 0.11892 62 64 0.22822 62 65 0.63090 62 67 -0.15397 5 Singlet-A 5.8354 212.47 0.0351 0.000 60 63 -0.32608 61 64 0.59652 6 Singlet-A 5.8487 211.99 0.0003 0.000 59 64 0.59207 60 64 0.32512 61 64 -0.11744 7 Singlet-A 5.8690 211.25 0.0340 0.000 59 63 0.16249 59 64 0.13271 60 63 0.53142 61 64 0.32278 62 66 -0.21845 8 Singlet-A 5.9525 208.29 0.0268 0.000 59 63 0.65892 60 63 -0.10289 62 66 0.17179 9 Singlet-A 6.0014 206.59 0.0022 0.000 58 64 0.15043 59 64 -0.32481 60 64 0.58181 10 Singlet-A 6.1184 202.64 0.2386 0.000 58 63 0.18564 59 63 -0.10455 60 63 0.24387 62 66 0.60119 PT6065.200S 2022-12-14T18:25:28.000 -101.58190 -101.58075 -101.58067 -88.92411 -19.19701 -14.36244 -14.34237 -10.38091 -10.32563 -10.28720 -10.23641 -10.16312 -9.49658 -9.49534 -9.49527 -8.00867 -7.26206 -7.26070 -7.26062 -7.25082 -7.25062 -7.24966 -7.24958 -7.24947 -7.24940 -5.97269 -5.96800 -5.96333 -1.12298 -1.03985 -0.95456 -0.91061 -0.85095 -0.85038 -0.81210 -0.77119 -0.69283 -0.66886 -0.61701 -0.57904 -0.54713 -0.52196 -0.50667 -0.48533 -0.47848 -0.47163 -0.43779 -0.42409 -0.41263 -0.39175 -0.37201 -0.36815 -0.36700 -0.35499 -0.34694 -0.34333 -0.33757 -0.33744 -0.31990 -0.31376 -0.30950 -0.27457 -0.06689 -0.05976 -0.03333 -0.02394 -0.01471 0.00272 0.01952 0.02286 0.02641 0.03676 0.04110 0.04331 0.04698 0.05144 0.05843 0.06619 0.07345 0.07873 0.08261 0.08373 0.08804 0.09139 0.10074 0.10412 0.11035 0.11232 0.11481 0.11861 0.12481 0.13503 0.13793 0.14277 0.14346 0.15166 0.15777 0.16046 0.16964 0.17153 0.17983 0.18144 0.18693 0.19603 0.20514 0.21122 0.22286 0.22912 0.23650 0.24425 0.24988 0.25278 0.25577 0.25902 0.26707 0.27396 0.28028 0.28663 0.29575 0.29651 0.30748 0.31543 0.31853 0.33160 0.33651 0.33974 0.35062 0.37098 0.38481 0.39691 0.39871 0.40216 0.41857 0.42280 0.42879 0.44794 0.44834 0.45941 0.46487 0.47406 0.48160 0.48316 0.49610 0.49980 0.52422 0.53706 0.54476 0.55193 0.56041 0.57123 0.57636 0.61607 0.63479 0.66384 0.67055 0.67995 0.68528 0.69047 0.69951 0.71395 0.73292 0.73772 0.77356 0.77973 0.79575 0.81275 0.83534 0.83572 0.85013 0.85335 0.86305 0.87544 0.87713 0.88501 0.88878 0.89135 0.90121 0.90695 0.92562 0.93831 0.94291 0.95420 0.95990 0.96638 0.98593 1.00291 1.00626 1.01171 1.03265 1.04420 1.06829 1.10287 1.11804 1.13974 1.15444 1.18847 1.20501 1.22541 1.24063 1.27319 1.28647 1.30062 1.30396 1.32139 1.36159 1.40992 1.41941 1.43977 1.45886 1.47044 1.51662 1.51765 1.53919 1.56699 1.57868 1.58271 1.62677 1.64707 1.65891 1.68935 1.69538 1.71372 1.73257 1.74777 1.78147 1.80017 1.80993 1.82819 1.86252 1.89837 1.95205 1.95912 1.97843 2.04020 2.06650 2.07663 2.09894 2.10382 2.17135 2.23604 2.24585 2.25953 2.28185 2.28476 2.31287 2.31850 2.33782 2.34696 2.36420 2.43515 2.44738 2.46079 2.49540 2.50540 2.53487 2.54280 2.56270 2.58362 2.58866 2.61499 2.62173 2.64001 2.68925 2.72832 2.75183 2.76918 2.78868 2.82796 2.84424 2.85654 2.89200 2.96034 3.03559 3.04638 3.05918 3.06777 3.13222 3.19196 3.25038 3.33995 3.35739 3.53558 3.75496 3.80575 3.81849 3.84034 3.87365 3.92736 3.94641 3.97533 4.07615 4.22819 4.41257 4.58126 4.93840 5.01848 5.34602 5.73664 7.96785 9.72039 9.74181 9.77296 17.25388 17.40303 17.44603 23.46316 23.78751 23.82397 23.84623 23.96715 25.83101 25.85736 25.91079 25.94876 25.97865 26.08287 26.34314 26.47801 26.72919 35.48708 35.64123 49.90937 189.13540 215.70783 215.73182 215.78293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.288566 -0.286547 -0.281573 0.360575 -0.113473 0.094954 -0.001768 -1.736596 -0.217152 0.091550 1.863362 -0.383582 0.197360 0.202060 0.161909 0.165718 0.171768 0.00000 5.6163 -1.6599 0.4143 5.8711 -86.4441 -97.7537 -96.9591 -5.6111 1.1813 -0.0613 7.2749 -4.0347 -3.2401 -5.6111 1.1813 -0.0613 58.4990 -11.0450 4.9401 16.2778 -25.3700 6.1491 2.4793 -7.0378 0.2697 -3.0682 -2759.6253 -1129.1414 -490.7544 -129.6995 38.0856 0.1788 1.6385 2.0945 -3.7208 -641.7425 -571.0276 -268.4695 -17.2321 5.1466 4.8183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum etridiazole/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.2533528 RMSD=5.458e-09 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8321771979 -0.8847387957 -1.6928826467 0 2.9166163785 1.0264919561 0.2405771049 0 1.6664722478 -1.4435072733 1.1948328413 0 -1.5382288131 2.1421635004 0.229010675 0 -3.1820215346 0.1165776148 -0.2904152578 0 -0.8618449664 -0.2759800151 -0.2317198948 0 0.1070376341 1.7873942725 0.2449372141 0 0.2280864901 0.5155428517 -0.0087322828 0 -3.4930202704 -1.3117856277 -0.513166832 0 -1.9303022585 0.4690004337 -0.1379088248 0 1.595040088 -0.1407745449 -0.0603986899 0 -3.4839335745 -2.0722395642 0.7933002779 0 -4.4840388943 -1.2770973082 -0.9606025658 0 -2.7796358217 -1.7034374973 -1.2376106569 0 -2.4922322083 -2.0744435898 1.2487924056 0 -4.2006752571 -1.6420915302 1.4963281712 0 -3.7732443437 -3.1080096465 0.594910428 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C5H5Cl3N2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.8322,-.8847,-1.6929;2.9166,1.0265,.2406;1.6665,-1.4435,1.1948;-1.5382,2.1422,.229;-3.182,.1166,-.2904;-.8618,-.276,-.2317;.107,1.7874,.2449;.2281,.5155,-.0087;-3.493,-1.3118,-.5132;-1.9303,.469,-.1379;1.595,-.1408,-.0604;-3.4839,-2.0722,.7933;-4.484,-1.2771,-.9606;-2.7796,-1.7034,-1.2376;-2.4922,-2.0744,1.2488;-4.2007,-1.6421,1.4963;-3.7732,-3.108,.5949; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/water/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etridiazole/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 617 A 545 A 545 816 617 62 62 1152.4155157875 17 17 17 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 -0.0164254435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926957 0.000000 2.945943 2.928201 0.000000 4.920919 4.592440 4.905095 0.000000 5.302050 6.188964 5.305442 2.659860 0.000000 3.124634 4.024459 3.128987 2.552878 2.353883 0.000000 3.724453 2.910794 3.711181 1.683157 3.727753 2.328830 0.000000 2.714822 2.747984 2.712084 2.412941 3.444903 1.365351 1.302539 0.000000 5.470999 6.864336 5.436449 4.037549 1.478702 2.841688 4.810411 4.176149 0.000000 4.290315 4.893533 4.286102 1.757221 1.309298 1.305909 2.456723 2.162752 2.398772 0.000000 1.809619 1.788760 1.810475 3.887536 4.789515 2.466559 2.454632 1.517229 5.240670 3.578529 0.000000 5.987679 7.132649 5.204153 4.676044 2.460998 3.339545 5.300241 4.595538 1.511697 3.120708 5.500485 0.000000 6.370617 7.843408 6.519385 4.667368 2.021566 3.828028 5.649993 5.130667 1.087897 3.201133 6.249544 2.169939 0.000000 4.705992 6.487283 5.074665 4.298920 2.090825 2.593718 4.766208 3.934515 1.089554 2.578798 4.792237 2.180974 1.778620 0.000000 5.363708 6.315690 4.206639 4.441830 2.765058 2.843334 4.762113 3.961001 2.165115 2.950900 4.707319 1.091306 3.079688 2.530306 0.000000 6.865854 7.704160 5.878244 4.797426 2.706109 4.000025 5.646569 5.151167 2.155910 3.504573 6.186087 1.092243 2.500005 3.081808 1.779601 0.000000 6.449626 7.872350 5.720227 5.717823 3.395778 4.144871 6.256521 5.431866 2.129033 4.090044 6.168662 1.093562 2.505412 2.513606 1.771105 1.773180 0.000000 C5H5Cl3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.49029999999993 AuxInfo=1/0/N:8;9;10;11;12;1;2;3;6;7;5;4;13;14;15;16;17/rA:17nCl0Cl0Cl0S0O0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.8558,-1.0365,1.6205;-3.029,.8298,-.305;-1.5849,-1.527,-1.2717;1.3338,2.2572,-.1666;3.1052,.3434,.357;.8207,-.2111,.2355;-.2813,1.7874,-.2284;-.3174,.5055,.0001;3.5118,-1.0634,.5623;1.8354,.6092,.1805;-1.635,-.2467,.0074;3.5867,-1.7976,-.757;4.4874,-.9673,1.034;2.8117,-1.5183,1.2624;2.6083,-1.8612,-1.2363;4.2869,-1.3045,-1.435;3.9443,-2.8139,-.5698; 0.8387023 0.3692090 0.3111979 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= 545 RedAO= T EigKep= 3.83D-06 NBF= 545 NBsUse= 545 1.00D-06 EigRej= -1.00D+00 NBFU= 545 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= 610 610 610 610 610 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25470669922 -2157.30537869868 -0.050671999457 -2157.30428407771 0.001094620967 -2157.30628740558 -0.002003327867 -2157.30633174159 -0.000044336017 -2157.30633751748 -0.000005775884 -2157.30633914123 -0.000001623748 -2157.30633919939 -0.000000058166 -2157.30633921849 -0.000000019101 -2157.30633921918 -0.000000000690 -2157.30633921936 -0.000000000172 -2157.30633921935 0.000000000008 -2157.30633922 12 2.151787743761e+03 -7.416256068736e+03 1.954759379583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245951122 LenY= 4245569816 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. PT5986.800S 2022-12-14T18:29:41.000 -101.57888 -101.57822 -101.57816 -88.92024 -19.19509 -14.35914 -14.33916 -10.37700 -10.32094 -10.28373 -10.23402 -10.16152 -9.49370 -9.49294 -9.49289 -8.00310 -7.25834 -7.25748 -7.25742 -7.24838 -7.24819 -7.24767 -7.24761 -7.24751 -7.24746 -5.96687 -5.96242 -5.95867 -1.11782 -1.03293 -0.94875 -0.90467 -0.84720 -0.84698 -0.80703 -0.76797 -0.68887 -0.66568 -0.61337 -0.57507 -0.54378 -0.51831 -0.50372 -0.48266 -0.47486 -0.46965 -0.43583 -0.42073 -0.41128 -0.39088 -0.37077 -0.36699 -0.36572 -0.35393 -0.34499 -0.34131 -0.33578 -0.33542 -0.31868 -0.31160 -0.30701 -0.27212 -0.06619 -0.06083 -0.03486 -0.02494 -0.01657 0.00173 0.01872 0.02166 0.02509 0.03389 0.03778 0.04185 0.04581 0.05029 0.05717 0.06472 0.07094 0.07602 0.08034 0.08097 0.08535 0.08937 0.09675 0.09995 0.10730 0.10993 0.11212 0.11604 0.12205 0.13204 0.13344 0.13885 0.13920 0.14633 0.15200 0.15301 0.16125 0.16575 0.16972 0.17329 0.17598 0.18657 0.19947 0.20298 0.21074 0.21567 0.22125 0.23455 0.23498 0.24105 0.24344 0.24860 0.25639 0.25800 0.26030 0.26464 0.27206 0.27588 0.27887 0.28297 0.28684 0.29098 0.29492 0.29725 0.30344 0.31123 0.31586 0.31857 0.32207 0.33282 0.33921 0.33957 0.34761 0.34901 0.35032 0.35353 0.36158 0.36422 0.36758 0.38338 0.38808 0.39292 0.39690 0.40094 0.41062 0.41166 0.41592 0.41935 0.43111 0.43683 0.44393 0.45655 0.46411 0.46838 0.47695 0.48186 0.49685 0.51175 0.52058 0.53159 0.54583 0.54852 0.55243 0.56195 0.56757 0.57238 0.57470 0.58610 0.59808 0.61003 0.61458 0.61937 0.62806 0.64903 0.65291 0.66285 0.66907 0.67057 0.68440 0.70255 0.71513 0.71702 0.72361 0.73617 0.73793 0.74412 0.75585 0.76883 0.77457 0.78353 0.80441 0.80609 0.81840 0.82448 0.82755 0.84265 0.84451 0.85302 0.85639 0.87018 0.88375 0.88931 0.89446 0.91606 0.92812 0.93690 0.94153 0.95228 0.96504 0.97625 1.00273 1.00960 1.01901 1.02655 1.03285 1.05788 1.06141 1.07357 1.08555 1.08937 1.09189 1.10016 1.11053 1.11712 1.12755 1.13739 1.14237 1.14764 1.15385 1.15728 1.16216 1.16681 1.17316 1.17781 1.18265 1.19131 1.19621 1.20245 1.21559 1.21963 1.22403 1.23206 1.23843 1.25654 1.26656 1.27236 1.27244 1.28400 1.29623 1.31226 1.33299 1.34415 1.35962 1.36250 1.36846 1.37548 1.39819 1.40397 1.42221 1.44332 1.47007 1.47796 1.48575 1.50328 1.51870 1.54141 1.55274 1.56861 1.59124 1.60555 1.64026 1.64796 1.67671 1.68937 1.69070 1.70926 1.73258 1.75251 1.75964 1.77180 1.78517 1.79376 1.84172 1.84304 1.85621 1.86189 1.86668 1.89880 1.92833 1.93178 1.94359 1.94677 1.98056 1.99093 2.01346 2.01580 2.03066 2.04233 2.05700 2.06380 2.07859 2.08244 2.08457 2.09537 2.10486 2.11121 2.13376 2.13669 2.15206 2.15563 2.16601 2.17645 2.19174 2.19422 2.21537 2.22573 2.23432 2.24199 2.24778 2.29349 2.30686 2.31912 2.32786 2.33169 2.35166 2.37875 2.39598 2.41370 2.42153 2.44015 2.45369 2.46716 2.47939 2.49016 2.49923 2.53035 2.56571 2.56939 2.63821 2.66124 2.67413 2.68586 2.70646 2.77128 2.78152 2.81387 2.84871 2.85620 2.86154 2.87088 2.88883 2.91224 2.91910 2.92856 2.93580 2.95662 2.96637 3.00863 3.02172 3.04056 3.04861 3.05595 3.07243 3.10155 3.11130 3.13574 3.15937 3.17015 3.20875 3.21098 3.22353 3.23737 3.27311 3.28502 3.30138 3.31215 3.32388 3.34485 3.38465 3.41081 3.42926 3.43901 3.45012 3.49649 3.54052 3.54831 3.57138 3.59665 3.62623 3.63925 3.67081 3.69161 3.71543 3.76157 3.76510 3.79120 3.80537 3.85321 3.90450 3.92832 3.93724 3.95149 3.97492 4.00487 4.02830 4.05434 4.08213 4.12945 4.14263 4.18099 4.22182 4.23659 4.25648 4.29546 4.31301 4.33651 4.34401 4.37662 4.39497 4.42945 4.45578 4.46477 4.48196 4.51181 4.51794 4.55925 4.59494 4.64068 4.67845 4.69818 4.72525 4.77174 4.82697 4.88877 4.94170 4.96956 5.00642 5.08969 5.09872 5.14942 5.15069 5.15837 5.16495 5.17546 5.18589 5.18803 5.21777 5.22848 5.23151 5.28816 5.29462 5.30129 5.32223 5.32974 5.35363 5.37942 5.41588 5.52724 5.53941 5.57445 5.58259 5.63070 5.71582 5.73657 5.76435 5.78787 5.82059 5.83935 5.88456 5.94875 6.03930 6.21929 6.33770 6.51141 6.95791 7.09433 7.16519 7.18560 7.21103 7.22189 7.29168 7.36522 7.39076 7.41201 7.42076 7.46855 7.52776 7.65227 7.70655 7.72091 7.72539 7.83276 7.86331 7.92929 7.99046 8.08875 8.15680 8.22252 8.23479 8.39803 8.58330 9.98773 10.00837 10.04509 10.22617 10.41337 10.41891 10.53952 10.58047 10.66666 10.78598 10.92738 11.13600 11.48904 14.39448 14.46132 14.56689 14.97179 15.01556 17.38281 17.83554 17.89784 23.94568 24.23461 24.50553 24.91735 25.09760 25.95350 26.07609 26.13923 26.32858 26.64964 26.73636 27.89372 28.08222 28.34032 36.16725 36.31456 50.25906 189.57396 216.01813 216.04027 216.08897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N C C C C C H H H H H -0.516931 -0.341049 -0.525472 0.050025 -0.561489 -0.738551 -0.829822 1.216014 0.041831 0.871125 0.872329 -0.412999 0.169206 0.195483 0.178700 0.163116 0.168484 -0.00000 5.4707 -1.6364 0.4066 5.7247 -85.7645 -97.0218 -96.5052 -5.4232 1.1949 -0.1025 7.3327 -3.9246 -3.4081 -5.4232 1.1949 -0.1025 57.5481 -10.1040 4.9692 15.1357 -24.6473 6.2143 2.0021 -6.9490 0.1391 -2.8829 -2746.2548 -1123.8016 -489.3740 -124.3362 37.9464 1.9348 1.2147 2.4455 -3.9083 -640.1823 -568.6031 -267.6185 -16.6604 5.0504 5.3287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Single Point etridiazole/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.3063392 RMSD=3.667e-09 Dipole=-2.1046803,-0.7923727,-0.1230608 Quadrupole=4.8791661,-2.308226,-2.5709402,4.5712165,0.7816407,0.0329056 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8321771979 -0.8847387957 -1.6928826467 0 2.9166163785 1.0264919561 0.2405771049 0 1.6664722478 -1.4435072733 1.1948328413 0 -1.5382288131 2.1421635004 0.229010675 0 -3.1820215346 0.1165776148 -0.2904152578 0 -0.8618449664 -0.2759800151 -0.2317198948 0 0.1070376341 1.7873942725 0.2449372141 0 0.2280864901 0.5155428517 -0.0087322828 0 -3.4930202704 -1.3117856277 -0.513166832 0 -1.9303022585 0.4690004337 -0.1379088248 0 1.595040088 -0.1407745449 -0.0603986899 0 -3.4839335745 -2.0722395642 0.7933002779 0 -4.4840388943 -1.2770973082 -0.9606025658 0 -2.7796358217 -1.7034374973 -1.2376106569 0 -2.4922322083 -2.0744435898 1.2487924056 0 -4.2006752571 -1.6420915302 1.4963281712 0 -3.7732443437 -3.1080096465 0.594910428