Gaussian 16 GINC-DEPAZ08 APULGAR Optimization etridiazole/ CONF3 octanol 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=n-Octanol) 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:1.8409,-1.7082,.5997;1.7972,-.1773,-1.8458;2.8741,.9777,.5596;-1.5617,1.7061,1.0989;-3.106,-.1197,-.0128;-.7966,-.3281,-.1907;.0716,1.4862,.9315;.2511,.4055,.2498;-3.3079,-1.3364,-.7758;-1.8836,.2591,.1987;1.6358,-.0859,-.0834;-4.7892,-1.5599,-.8951;-2.8405,-1.2168,-1.7545;-2.8174,-2.1606,-.2555;-5.2817,-.7436,-1.4234;-4.9559,-2.4736,-1.4661;-5.2607,-1.6865,.0794; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595564/Gau-4133.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595564/" chk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/octanol/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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/ CONF3 octanol 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 1.7721 1.7721 1.7545 1.6565 1.7343 1.4502 1.2971 1.3527 1.2953 1.2903 1.5066 1.5029 1.0912 1.0911 1.0899 1.0902 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 91.1346 117.5123 107.8369 107.5622 121.2303 117.5778 121.1919 107.6807 108.6836 108.6795 111.5467 111.6298 108.5403 120.2125 112.236 127.5515 109.005 109.387 108.6478 109.3564 108.691 111.7094 111.8674 108.4785 111.8835 107.7403 108.9574 107.7435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.069 179.8485 -0.0772 -179.6062 -58.6283 59.3184 179.8251 -0.2617 -0.0032 179.9355 0.0581 -179.8609 -0.0542 -179.9907 -59.26 59.2294 179.9799 120.6787 -120.8319 -0.0814 61.3782 -179.9172 -61.1991 -57.7884 60.9161 179.6343 -179.4114 -60.7069 58.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1154.9525891118 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= 4.77D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00680 0.00727 0.01023 0.01742 0.02383 0.02586 0.03019 0.04538 0.04890 0.05580 0.05666 0.06026 0.11019 0.11124 0.11828 0.13520 0.15642 0.16000 0.16039 0.19174 0.20814 0.22310 0.25000 0.25000 0.25001 0.25238 0.25672 0.26066 0.28452 0.28928 0.29683 0.30863 0.31932 0.34089 0.34681 0.34727 0.34801 0.34821 0.35363 0.35859 0.40353 0.53345 0.65743 0.68539 0.69413 -4.32232430e-07 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 3.42214 3.42203 3.38036 3.18323 3.32612 2.78766 2.47161 2.58125 2.46603 2.46102 2.86791 2.84930 2.06246 2.06246 2.06493 2.06630 2.06493 1.58552 2.05114 1.88788 1.87509 2.11834 2.05223 2.11261 1.86531 1.87698 1.87699 1.96561 1.96559 1.90865 2.09711 1.95795 2.22813 1.89991 1.90319 1.90097 1.90318 1.90111 1.95480 1.93804 1.89945 1.93803 1.89173 1.90373 1.89171 -0.00036 -3.14143 0.00032 -3.14094 -1.02629 1.02760 3.14049 -0.00129 -0.00013 3.14152 -0.00017 -3.14159 0.00037 -3.14128 -1.03596 1.03400 3.14065 2.10569 -2.10753 -0.00088 1.06076 -3.14150 -1.06060 -0.99665 1.08428 -3.11801 3.11817 -1.08409 0.99681 -0.00005 -0.00004 -0.00008 -0.00004 0.00004 0.00005 -0.00004 0.00006 0.00001 0.00007 0.00024 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00009 -0.00008 -0.00024 0.00013 -0.00007 0.00027 -0.00015 -0.00005 -0.00011 -0.00007 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00017 -0.00016 0.00008 0.00009 0.00011 -0.00012 0.00007 0.00006 0.00021 0.00014 -0.00014 0.00015 -0.00009 -0.00026 0.00009 -0.00004 0.00010 -0.00009 0.00001 -0.00008 0.00039 -0.00018 -0.00036 -0.00007 -0.00006 -0.00010 -0.00001 0.00020 0.00013 -0.00016 0.00020 0.00000 -0.00040 -0.00010 0.00014 0.00025 0.00021 -0.00015 -0.00003 -0.00008 0.00004 -0.00004 -0.00011 0.00019 0.00012 0.00005 -0.00010 -0.00018 -0.00024 -0.00023 -0.00023 -0.00023 -0.00018 0.00011 0.00002 -0.00001 0.00015 0.00006 0.00013 0.00089 -0.00022 0.00004 0.00004 0.00004 0.00010 0.00003 0.00014 0.00002 -0.00003 -0.00008 0.00006 -0.00018 0.00013 0.00000 0.00005 0.00005 -0.00004 -0.00003 -0.00002 0.00014 -0.00009 -0.00006 -0.00030 -0.00006 -0.00006 -0.00006 -0.00007 0.00052 0.00008 -0.00012 0.00009 -0.00006 0.00006 -0.00005 0.00009 -0.00003 -0.00007 -0.00015 -0.00017 -0.00014 0.00023 0.00027 0.00005 -0.00004 0.00003 -0.00001 -0.00010 -0.00000 0.00037 -0.00006 0.00016 0.00028 -0.00015 0.00006 0.00005 -0.00005 -0.00014 0.00001 -0.00009 -0.00018 0.00010 -0.00001 -0.00009 -0.00032 -0.00031 -0.00047 -0.00005 0.00004 0.00030 -0.00016 0.00010 -0.00005 0.00005 0.00085 -0.00027 0.00001 0.00001 0.00003 0.00010 0.00002 0.00008 0.00003 -0.00003 -0.00009 0.00006 -0.00015 0.00008 0.00001 -0.00012 -0.00011 0.00005 0.00006 0.00009 0.00002 -0.00002 0.00000 -0.00009 0.00008 -0.00020 0.00009 -0.00016 0.00027 0.00017 -0.00016 0.00018 -0.00015 0.00007 -0.00014 0.00048 -0.00021 -0.00043 -0.00022 -0.00023 -0.00024 0.00022 0.00048 0.00018 -0.00020 0.00023 -0.00001 -0.00049 -0.00010 0.00051 0.00019 0.00037 0.00013 -0.00019 -0.00001 0.00009 -0.00009 -0.00024 0.00021 0.00003 -0.00013 -0.00000 -0.00018 -0.00034 3.42182 3.42172 3.37989 3.18318 3.32616 2.78796 2.47145 2.58135 2.46598 2.46107 2.86876 2.84903 2.06247 2.06247 2.06496 2.06641 2.06496 1.58560 2.05117 1.88785 1.87500 2.11841 2.05209 2.11269 1.86532 1.87686 1.87688 1.96566 1.96565 1.90874 2.09713 1.95792 2.22813 1.89982 1.90327 1.90077 1.90327 1.90095 1.95506 1.93821 1.89929 1.93821 1.89158 1.90380 1.89157 0.00012 3.14155 -0.00010 -3.14116 -1.02651 1.02737 3.14072 -0.00081 0.00005 3.14132 0.00005 3.14158 -0.00012 -3.14138 -1.03545 1.03419 3.14102 2.10582 -2.10772 -0.00090 1.06085 -3.14159 -1.06085 -0.99644 1.08431 -3.11814 3.11817 -1.08427 0.99647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000037 0.001788 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.160416e-07 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 1.8109 1.8109 1.7888 1.6845 1.7601 1.4752 1.3079 1.3659 1.305 1.3023 1.5176 1.5078 1.0914 1.0914 1.0927 1.0934 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 90.8438 117.5217 108.1673 107.4346 121.3722 117.5842 121.0436 106.8746 107.5428 107.5437 112.6211 112.6202 109.3574 120.1555 112.182 127.6624 108.8568 109.0448 108.9176 109.0441 108.9253 112.0015 111.0415 108.8304 111.0409 108.3882 109.0758 108.387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0209 180.0095 0.0186 -179.9626 -58.802 58.8774 179.9371 -0.0736 -0.0076 179.9959 -0.01 180.0 0.0214 -179.9822 -59.3563 59.2436 179.9458 120.6472 -120.7528 -0.0506 60.7769 -179.9947 -60.7681 -57.1037 62.1247 -178.6488 178.6582 -62.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0154030398 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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:1.8409,-1.7082,.5997;1.7972,-.1773,-1.8458;2.8741,.9777,.5596;-1.5617,1.7061,1.0989;-3.106,-.1197,-.0128;-.7966,-.3281,-.1907;.0716,1.4862,.9315;.2511,.4055,.2498;-3.3078,-1.3364,-.7758;-1.8836,.2591,.1987;1.6358,-.0859,-.0834;-4.7892,-1.5599,-.8951;-2.8405,-1.2168,-1.7545;-2.8174,-2.1606,-.2555;-5.2817,-.7436,-1.4234;-4.9559,-2.4736,-1.4661;-5.2607,-1.6865,.0794; 0.000000 2.885499 0.000000 2.877985 2.877443 0.000000 4.846074 4.847752 4.527507 0.000000 5.231685 5.234959 6.106885 2.637087 0.000000 3.079943 3.080605 3.967640 2.527064 2.325588 0.000000 3.666692 3.668540 2.872485 1.656533 3.683444 2.303140 0.000000 2.667902 2.668619 2.702542 2.387220 3.408067 1.352686 1.290286 0.000000 5.342294 5.343216 6.734610 3.977438 1.450236 2.768647 4.722533 4.092917 0.000000 4.231231 4.233070 4.825250 1.734315 1.297076 1.295346 2.421926 2.140352 2.350205 0.000000 1.772112 1.772116 1.754497 3.851402 4.742439 2.446764 2.438923 1.506623 5.146106 3.547524 0.000000 6.798157 6.796773 8.202556 5.005909 2.384460 4.237259 6.020151 5.529733 1.502859 3.598227 6.641659 0.000000 5.263070 4.753658 6.544309 4.280234 2.075499 2.722695 4.795937 4.025792 1.091174 2.628453 4.910050 2.157260 0.000000 4.757706 5.268446 6.550266 4.285098 2.075392 2.728683 4.801444 4.031799 1.091099 2.633021 4.915700 2.158227 1.771524 0.000000 7.466911 7.114049 8.568085 5.118654 2.666914 4.669904 6.258961 5.893321 2.160271 3.896534 7.076660 1.089945 2.508557 3.073187 0.000000 7.144970 7.142957 8.793419 5.963990 3.327886 4.850755 6.834026 6.192430 2.117982 4.435957 7.145843 1.090244 2.477443 2.477269 1.760902 0.000000 7.120695 7.469807 8.573439 5.121665 2.665698 4.674007 6.263015 5.897907 2.160445 3.899236 7.081644 1.089915 3.072653 2.511334 1.774187 1.760913 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:1.7939,-1.311,1.4439;1.7945,-1.3147,-1.4416;3.0984,.8082,-.0018;-1.2069,2.2091,-.0011;-2.9839,.2606,.0041;-.7198,-.2706,.0001;.3849,1.7504,-.0006;.4183,.4606,-.0007;-3.3472,-1.1433,.0016;-1.72,.5525,.0008;1.727,-.286,-.0001;-4.8478,-1.2264,-.0036;-2.9167,-1.6142,-.8836;-2.9213,-1.6161,.8879;-5.2769,-.7643,-.8925;-5.1356,-2.278,-.004;-5.2833,-.7632,.8817; 0.9279741 0.3379095 0.2899946 -101.57774 -101.57756 -101.57755 -88.92252 -19.19802 -14.35711 -14.33849 -10.37215 -10.32032 -10.28062 -10.23599 -10.16375 -9.49336 -9.49311 -9.49310 -8.00797 -7.25869 -7.25832 -7.25832 -7.24757 -7.24738 -7.24738 -7.24735 -7.24719 -7.24718 -5.97189 -5.96714 -5.96269 -1.13450 -1.04956 -0.96700 -0.91550 -0.85380 -0.85367 -0.81846 -0.77571 -0.69396 -0.66075 -0.62418 -0.58156 -0.55813 -0.52526 -0.52072 -0.50149 -0.48394 -0.45891 -0.44167 -0.42478 -0.40531 -0.39686 -0.37798 -0.36913 -0.36731 -0.35331 -0.34496 -0.34258 -0.33698 -0.33678 -0.31705 -0.31378 -0.30728 -0.27426 -0.05881 -0.04511 -0.02591 -0.01702 -0.00442 0.00151 0.02017 0.02245 0.03071 0.03662 0.04071 0.04471 0.05073 0.05295 0.06244 0.06470 0.06606 0.07807 0.08171 0.08334 0.09417 0.09974 0.10389 0.10658 0.11109 0.11116 0.12061 0.12265 0.13052 0.13515 0.13931 0.14132 0.14232 0.15668 0.16422 0.17312 0.17334 0.17455 0.18310 0.18644 0.18822 0.20107 0.20542 0.21627 0.21628 0.22572 0.23741 0.24634 0.24926 0.25192 0.25589 0.25918 0.26892 0.28142 0.28189 0.28651 0.28714 0.29528 0.30466 0.31278 0.31817 0.32790 0.33732 0.35587 0.37071 0.37219 0.38517 0.39181 0.40099 0.40788 0.41531 0.41597 0.44029 0.45085 0.45102 0.47188 0.47797 0.47998 0.49219 0.49629 0.50266 0.51543 0.52680 0.54229 0.55025 0.55103 0.55787 0.56488 0.56504 0.62415 0.62657 0.65081 0.66621 0.67336 0.68571 0.69205 0.69888 0.72663 0.74306 0.75867 0.75907 0.78708 0.79094 0.82359 0.83695 0.84107 0.84631 0.86823 0.86910 0.86952 0.87105 0.88170 0.88637 0.90081 0.90922 0.91047 0.93378 0.95540 0.96071 0.96430 0.96830 0.98014 0.98407 0.99582 1.01656 1.03077 1.04023 1.06002 1.08391 1.11328 1.13581 1.14827 1.17263 1.18002 1.21931 1.23995 1.24214 1.24477 1.25140 1.29290 1.31942 1.32767 1.36191 1.38319 1.42625 1.46270 1.46419 1.49169 1.51693 1.51912 1.52659 1.56428 1.58785 1.62081 1.64081 1.64553 1.65605 1.66963 1.70270 1.72545 1.74272 1.75244 1.78586 1.82705 1.83040 1.85905 1.87779 1.89973 1.96538 1.99069 1.99335 2.05047 2.07706 2.08957 2.12955 2.14623 2.19475 2.22705 2.24801 2.25492 2.27560 2.29397 2.32255 2.33043 2.34331 2.36549 2.37630 2.44431 2.45485 2.46378 2.46663 2.50499 2.54209 2.55819 2.56592 2.58702 2.59208 2.60875 2.64450 2.65214 2.66936 2.68030 2.78558 2.78672 2.81196 2.85082 2.88257 2.90654 2.95612 3.00560 3.04040 3.07358 3.07673 3.08819 3.17094 3.22943 3.27176 3.35612 3.41141 3.55691 3.79497 3.80003 3.81545 3.82564 3.87882 3.92062 3.94306 4.03149 4.10433 4.25184 4.43925 4.59748 4.96486 4.98886 5.37106 5.77830 7.99815 9.73359 9.76118 9.77942 17.24974 17.41575 17.46339 23.48522 23.82574 23.85495 23.86763 23.97536 25.84994 25.87047 25.93764 25.94212 25.99663 26.11739 26.34443 26.51552 26.77670 35.50866 35.67189 49.92997 189.16778 215.72205 215.75417 215.79020 1-A. -5.3543 -1.4082 -0.0053 5.5364 -87.3990 -97.6420 -96.6296 5.1005 0.0147 -0.0047 6.4912 -3.7518 -2.7394 5.1005 0.0147 -0.0047 -53.0808 -9.5774 0.0325 -14.6646 -24.0536 -0.0587 -1.4585 -6.8152 -0.0089 0.0150 -3228.2925 -1038.6531 -422.4028 124.7843 0.0510 -1.2178 0.0076 -0.0078 -0.0277 -702.0698 -639.4512 -240.1620 -0.0385 -0.0394 -8.1713 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.2939,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; 0.000000 2.945912 0.000000 2.931436 2.931377 0.000000 4.917990 4.918820 4.593580 0.000000 5.293952 5.293166 6.183481 2.668617 0.000000 3.127096 3.126113 4.023224 2.556423 2.345061 0.000000 3.719743 3.720633 2.910419 1.684491 3.726734 2.326797 0.000000 2.713791 2.713871 2.745378 2.418285 3.441640 1.365941 1.302316 0.000000 5.402778 5.400291 6.821327 4.033379 1.475167 2.800469 4.783297 4.139607 0.000000 4.287778 4.287326 4.891378 1.760108 1.307917 1.304967 2.454141 2.163396 2.381146 0.000000 1.810916 1.810858 1.788809 3.893466 4.783571 2.467550 2.457170 1.517630 5.194715 3.579222 0.000000 6.862486 6.860008 8.289806 5.047925 2.396002 4.268744 6.075021 5.574765 1.507785 3.620881 6.692997 0.000000 5.318662 4.796988 6.616330 4.317832 2.082754 2.741629 4.838055 4.057419 1.091409 2.641730 4.946850 2.174973 0.000000 4.799734 5.315426 6.617477 4.318873 2.082765 2.741781 4.839162 4.058052 1.091409 2.642258 4.947203 2.174962 1.781011 0.000000 7.519944 7.160691 8.635670 5.134355 2.654850 4.682534 6.290800 5.918081 2.156513 3.896768 7.110312 1.092715 2.514156 3.080798 0.000000 7.225397 7.222128 8.897898 6.018466 3.350351 4.899493 6.903400 6.254147 2.129156 4.472392 7.215330 1.093441 2.512321 2.512237 1.772980 0.000000 7.162510 7.517653 8.636498 5.135119 2.654769 4.682580 6.291567 5.918458 2.156507 3.897047 7.110523 1.092717 3.080801 2.514192 1.780033 1.772969 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:1.8141,-1.3312,1.4743;1.8123,-1.3351,-1.4717;3.1406,.8259,-.0024;-1.2304,2.2386,-.0001;-3.0166,.2559,.0008;-.7309,-.2685,.0004;.3881,1.7715,-.0008;.4184,.4696,-.0001;-3.3812,-1.1735,-.0003;-1.7433,.5549,.0004;1.7366,-.2825,-.0001;-4.8874,-1.241,-.0004;-2.9406,-1.6247,-.891;-2.9408,-1.626,.89;-5.3016,-.7605,-.8902;-5.1937,-2.2907,-.0011;-5.3017,-.7616,.8898; 0.8988741 0.3300939 0.2833815 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= 334 334 334 334 334 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= 5.45D-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= 334 334 334 334 334 MxSgAt= 17 MxSgA2= 17. 1 -2.10653851e+00 -5.54036401e-01 -2.07389672e-03 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 0.002289627 -0.016462744 0.007458390 0.001744639 -0.000463822 -0.018104470 0.012731507 0.010613411 0.006452095 -0.011039260 0.012189262 0.007940032 -0.011171228 0.002146443 0.001429575 0.001319089 -0.010262014 -0.006451639 0.009285099 0.011008058 0.006595233 0.006103095 -0.004201639 -0.002752011 -0.001748994 -0.008936834 -0.005761143 -0.002536526 0.000680059 0.000592941 -0.005663123 0.002453873 0.001618816 -0.003408177 -0.001461474 -0.000813595 0.001178967 0.001532719 -0.000192570 0.001160887 0.000452673 0.001498724 0.000018397 0.002335016 -0.000542782 -0.000312702 -0.002125434 -0.001327034 0.000048702 0.000502445 0.002359439 0.018104470 0.006432560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2157.25925995472 -2157.25926368643 -0.000003731711 -2157.25926364566 0.000000040771 -2157.25926376439 -0.000000118729 -2157.25926377190 -0.000000007505 -2157.25926377302 -0.000000001123 -2157.25926377310 -0.000000000085 -2157.25926377307 0.000000000031 -2157.25926377311 -0.000000000041 -2157.25926377 9 2.152003453486e+03 -7.390147448462e+03 1.941380675540e+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) PT10909S 2022-12-14T18:12:08.000 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 -0.290107 -0.290886 -0.316581 0.430358 -0.134969 0.065536 0.021924 -1.864597 -0.119167 0.161357 1.961063 -0.498520 0.192224 0.192352 0.159296 0.171503 0.159214 -0.00000 -101.58045 -101.57951 -101.57951 -88.92478 -19.19848 -14.36220 -14.34235 -10.38005 -10.32515 -10.28669 -10.23882 -10.16641 -9.49509 -9.49408 -9.49407 -8.00922 -7.26060 -7.25945 -7.25945 -7.24934 -7.24912 -7.24839 -7.24839 -7.24821 -7.24820 -5.97323 -5.96857 -5.96387 -1.12552 -1.03948 -0.95311 -0.91007 -0.84966 -0.84898 -0.81380 -0.77404 -0.69314 -0.65777 -0.62312 -0.57851 -0.55189 -0.52052 -0.51553 -0.49623 -0.47824 -0.45520 -0.43897 -0.42287 -0.40312 -0.39873 -0.37927 -0.36693 -0.36566 -0.35494 -0.34561 -0.34371 -0.33717 -0.33645 -0.31876 -0.31426 -0.30838 -0.27547 -0.06673 -0.05917 -0.03348 -0.02339 -0.01404 0.00110 0.01929 0.02096 0.03033 0.03634 0.03865 0.04156 0.04894 0.05220 0.05765 0.06339 0.06508 0.07638 0.08083 0.08259 0.09240 0.09727 0.10146 0.10462 0.10933 0.11043 0.11727 0.12077 0.12795 0.13374 0.13440 0.14046 0.14112 0.15350 0.16258 0.16962 0.17170 0.17199 0.17983 0.18447 0.18693 0.19663 0.20382 0.21410 0.21474 0.22396 0.23336 0.24530 0.24701 0.24984 0.25364 0.25799 0.26831 0.27772 0.27984 0.28306 0.28563 0.29613 0.30286 0.30913 0.31431 0.32765 0.33467 0.35509 0.36670 0.36789 0.38313 0.39545 0.39641 0.40417 0.41409 0.41980 0.43386 0.44369 0.44835 0.46755 0.47695 0.48318 0.48799 0.49660 0.49748 0.51279 0.52842 0.53748 0.54476 0.54879 0.55221 0.56039 0.56524 0.62141 0.62179 0.65178 0.66178 0.66875 0.68504 0.69027 0.69734 0.71935 0.74070 0.75510 0.76355 0.78793 0.79235 0.82106 0.83607 0.83639 0.84704 0.85446 0.86566 0.86653 0.87124 0.88123 0.88181 0.90044 0.90489 0.90684 0.92835 0.93848 0.95344 0.96386 0.96482 0.97319 0.98096 0.98691 1.00550 1.02695 1.03661 1.05152 1.07247 1.10411 1.12171 1.14017 1.16406 1.16490 1.20884 1.23596 1.23896 1.24128 1.25211 1.28390 1.30228 1.32532 1.36379 1.38232 1.41469 1.44462 1.45702 1.48841 1.51245 1.51570 1.52439 1.55280 1.58136 1.61429 1.63607 1.63738 1.65369 1.65895 1.68740 1.71181 1.73495 1.73843 1.77051 1.79984 1.81748 1.85028 1.87156 1.88131 1.95304 1.98299 1.99180 2.03068 2.06575 2.07860 2.11410 2.12417 2.17849 2.22219 2.24279 2.24734 2.26849 2.28589 2.31429 2.32449 2.33887 2.35561 2.36297 2.43485 2.44558 2.45166 2.45906 2.49774 2.53089 2.54338 2.55549 2.56978 2.58095 2.60344 2.62662 2.64559 2.66052 2.67283 2.76458 2.77695 2.80573 2.83854 2.85054 2.88906 2.94256 2.98278 3.01656 3.03989 3.04508 3.06196 3.13424 3.21302 3.25612 3.33420 3.38655 3.54189 3.76611 3.79297 3.81098 3.81864 3.87285 3.91434 3.93366 4.00420 4.07996 4.23403 4.41652 4.58395 4.94524 4.98768 5.34483 5.74667 7.96957 9.71767 9.74528 9.77325 17.24726 17.40413 17.45035 23.46490 23.79175 23.82767 23.84388 23.96352 25.83095 25.84663 25.91619 25.93380 25.98432 26.08825 26.33633 26.48750 26.72862 35.49038 35.64208 49.91959 189.13760 215.70450 215.73568 215.78287 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 -0.277306 -0.277366 -0.294712 0.412884 -0.140667 0.064065 0.028753 -1.811330 -0.109780 0.174462 1.843281 -0.500386 0.196089 0.196097 0.160865 0.174186 0.160864 -0.00000 -2.19644231e+00 -5.81358056e-01 -5.69084721e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5828 -1.4777 -0.0014 5.7750 -86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037 6.9940 -3.8683 -3.1257 5.5561 0.0051 0.0037 -57.8130 -9.9154 0.0179 -16.1277 -25.6240 -0.0222 -1.6930 -7.2464 -0.0079 -0.0076 -3280.1279 -1064.8551 -436.1084 136.1471 0.0028 -0.0334 0.0583 0.0400 -0.0148 -713.7377 -653.9122 -247.0159 -0.0295 -0.0182 -8.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2157.2592638 4.331E-9 6.507E-5 4.1658226,-1.9148673,-2.2509553,4.2282418,2.5421368,0.1849121 C01 [X(C5H5Cl3N2O1S1)] -2.1162862 -0.7164657 -0.4127297 -0.000018695 0.000044286 -0.000022257 -0.000010368 -0.000003747 0.000045678 -0.000046804 -0.000051569 -0.000029459 0.000058754 0.000025238 -0.000020335 0.000049893 0.000046503 0.000006396 -0.000027734 -0.000063552 -0.000041122 -0.000042011 0.000057612 0.000086450 -0.000201835 0.000081329 0.000010075 -0.000081232 -0.000069695 -0.000030167 -0.000063151 -0.000032245 0.000024149 0.000304967 -0.000046255 -0.000035981 0.000088167 0.000059082 0.000038019 0.000005811 0.000005306 -0.000008021 0.000007473 -0.000004335 0.000008204 -0.000011584 -0.000002299 -0.000015383 -0.000000676 -0.000030790 -0.000020350 -0.000010978 -0.000014868 0.000004104 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.294,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization etridiazole/ CONF3 octanol 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.2939,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; Optimization etridiazole/ CONF3 octanol 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/octanol/CONF3/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 1.8109 1.8109 1.7888 1.6845 1.7601 1.4752 1.3079 1.3659 1.305 1.3023 1.5176 1.5078 1.0914 1.0914 1.0927 1.0934 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 90.8438 117.5217 108.1673 107.4346 121.3722 117.5842 121.0436 106.8746 107.5428 107.5437 112.6211 112.6202 109.3574 120.1555 112.182 127.6624 108.8568 109.0448 108.9176 109.0441 108.9253 112.0015 111.0415 108.8304 111.0409 108.3882 109.0758 108.387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0209 -179.9905 0.0186 -179.9626 -58.802 58.8774 179.9371 -0.0736 -0.0076 179.9959 -0.01 180.0 0.0214 -179.9822 -59.3563 59.2436 179.9458 120.6472 -120.7528 -0.0506 60.7769 -179.9947 -60.7681 -57.1037 62.1247 -178.6488 178.6582 -62.1135 57.1131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00270 0.00388 0.00980 0.02778 0.03427 0.03967 0.04287 0.04443 0.04463 0.05231 0.06179 0.07667 0.08908 0.09440 0.12171 0.12489 0.13226 0.15216 0.16581 0.16955 0.17921 0.18017 0.18767 0.19924 0.21135 0.22657 0.23963 0.24372 0.26300 0.27441 0.29013 0.30863 0.32113 0.32565 0.33447 0.33645 0.33646 0.34313 0.34959 0.39814 0.45571 0.49188 0.54159 0.60215 Angle between quadratic step and forces= 62.14 degrees. 1 2 0.00090810 0.00000059 0.00000045 0.00000001 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 3.42214 3.42203 3.38036 3.18323 3.32612 2.78766 2.47161 2.58125 2.46603 2.46102 2.86791 2.84930 2.06246 2.06246 2.06493 2.06630 2.06493 1.58552 2.05114 1.88788 1.87509 2.11834 2.05223 2.11261 1.86531 1.87698 1.87699 1.96561 1.96559 1.90865 2.09711 1.95795 2.22813 1.89991 1.90319 1.90097 1.90318 1.90111 1.95480 1.93804 1.89945 1.93803 1.89173 1.90373 1.89171 -0.00036 -3.14143 0.00032 -3.14094 -1.02629 1.02760 3.14049 -0.00129 -0.00013 3.14152 -0.00017 -3.14159 0.00037 -3.14128 -1.03596 1.03400 3.14065 2.10569 -2.10753 -0.00088 1.06076 -3.14150 -1.06060 -0.99665 1.08428 -3.11801 3.11817 -1.08409 0.99681 -0.00005 -0.00004 -0.00008 -0.00004 0.00004 0.00005 -0.00004 0.00006 0.00001 0.00007 0.00024 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00019 -0.00053 -0.00014 0.00017 0.00030 -0.00012 0.00008 0.00007 0.00005 0.00098 -0.00028 0.00002 0.00002 0.00003 0.00013 0.00003 0.00007 0.00002 -0.00009 -0.00006 0.00013 -0.00011 -0.00001 0.00001 -0.00012 -0.00012 0.00007 0.00008 0.00005 0.00008 -0.00005 -0.00004 -0.00001 0.00015 -0.00014 0.00016 -0.00024 0.00007 0.00017 -0.00015 0.00018 -0.00015 0.00007 -0.00013 0.00037 -0.00016 -0.00033 -0.00069 -0.00067 -0.00073 0.00100 0.00120 0.00013 0.00001 0.00018 -0.00000 -0.00037 -0.00025 0.00092 0.00069 0.00078 0.00080 0.00057 0.00066 0.00004 -0.00014 -0.00029 0.00014 -0.00004 -0.00019 -0.00005 -0.00023 -0.00038 -0.00027 -0.00019 -0.00053 -0.00014 0.00017 0.00030 -0.00012 0.00008 0.00007 0.00005 0.00098 -0.00028 0.00002 0.00002 0.00003 0.00013 0.00003 0.00007 0.00002 -0.00009 -0.00006 0.00013 -0.00011 -0.00001 0.00001 -0.00012 -0.00012 0.00007 0.00008 0.00005 0.00008 -0.00005 -0.00004 -0.00001 0.00015 -0.00014 0.00016 -0.00024 0.00007 0.00017 -0.00015 0.00018 -0.00015 0.00007 -0.00013 0.00037 -0.00016 -0.00033 -0.00069 -0.00067 -0.00073 0.00100 0.00120 0.00013 0.00001 0.00018 -0.00000 -0.00037 -0.00025 0.00092 0.00069 0.00078 0.00080 0.00057 0.00066 0.00004 -0.00014 -0.00029 0.00014 -0.00004 -0.00019 -0.00005 -0.00023 -0.00038 3.42186 3.42184 3.37982 3.18308 3.32630 2.78796 2.47149 2.58133 2.46610 2.46107 2.86889 2.84902 2.06248 2.06248 2.06496 2.06643 2.06496 1.58560 2.05116 1.88778 1.87502 2.11847 2.05212 2.11260 1.86533 1.87686 1.87687 1.96568 1.96568 1.90870 2.09719 1.95790 2.22809 1.89990 1.90334 1.90083 1.90334 1.90087 1.95487 1.93820 1.89930 1.93820 1.89158 1.90380 1.89158 0.00000 -3.14159 -0.00000 3.14156 -1.02696 1.02687 3.14150 -0.00009 -0.00000 3.14153 0.00000 3.14159 0.00000 -3.14153 -1.03504 1.03468 3.14143 2.10649 -2.10697 -0.00022 1.06080 3.14155 -1.06089 -0.99651 1.08424 -3.11820 3.11812 -1.08432 0.99643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000037 0.003087 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.370584e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 338 A 326 A 326 537 338 62 62 1139.5229807631 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 -0.0156063306 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.945912 0.000000 2.931436 2.931377 0.000000 4.917990 4.918820 4.593580 0.000000 5.293952 5.293166 6.183481 2.668617 0.000000 3.127096 3.126113 4.023224 2.556423 2.345061 0.000000 3.719743 3.720633 2.910419 1.684491 3.726734 2.326797 0.000000 2.713791 2.713871 2.745378 2.418285 3.441640 1.365941 1.302316 0.000000 5.402778 5.400291 6.821327 4.033379 1.475167 2.800469 4.783297 4.139607 0.000000 4.287778 4.287326 4.891378 1.760108 1.307917 1.304967 2.454141 2.163396 2.381146 0.000000 1.810916 1.810858 1.788809 3.893466 4.783571 2.467550 2.457170 1.517630 5.194715 3.579222 0.000000 6.862486 6.860008 8.289806 5.047925 2.396002 4.268744 6.075021 5.574765 1.507785 3.620881 6.692997 0.000000 5.318662 4.796988 6.616330 4.317832 2.082754 2.741629 4.838055 4.057419 1.091409 2.641730 4.946850 2.174973 0.000000 4.799734 5.315426 6.617477 4.318873 2.082765 2.741781 4.839162 4.058052 1.091409 2.642258 4.947203 2.174962 1.781011 0.000000 7.519944 7.160691 8.635670 5.134355 2.654850 4.682534 6.290800 5.918081 2.156513 3.896768 7.110312 1.092715 2.514156 3.080798 0.000000 7.225397 7.222128 8.897898 6.018466 3.350351 4.899493 6.903400 6.254147 2.129156 4.472392 7.215330 1.093441 2.512321 2.512237 1.772980 0.000000 7.162510 7.517653 8.636498 5.135119 2.654769 4.682580 6.291567 5.918458 2.156507 3.897047 7.110523 1.092717 3.080801 2.514192 1.780033 1.772969 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:1.8141,-1.3312,1.4743;1.8123,-1.3351,-1.4717;3.1406,.8259,-.0024;-1.2304,2.2386,-.0001;-3.0166,.2559,.0008;-.7309,-.2685,.0004;.3881,1.7715,-.0008;.4184,.4696,-.0001;-3.3812,-1.1735,-.0003;-1.7433,.5549,.0004;1.7366,-.2825,-.0001;-4.8874,-1.241,-.0004;-2.9406,-1.6247,-.891;-2.9408,-1.626,.89;-5.3016,-.7605,-.8902;-5.1937,-2.2907,-.0011;-5.3017,-.7616,.8898; 0.8988741 0.3300939 0.2833815 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= 5.45D-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= 334 334 334 334 334 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25926377311 -2157.25926377 1 2.152003453868e+03 -7.390147447505e+03 1.941380674200e+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= 9.8629, EpsInf= 2.0435) 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. 5228 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1448203787. 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= 1.56D+02 6.89D+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= 5.90D+01 1.40D+00. 51 vectors produced by pass 2 Test12= 3.03D-14 1.85D-09 XBig12= 9.41D-01 1.56D-01. 51 vectors produced by pass 3 Test12= 3.03D-14 1.85D-09 XBig12= 3.20D-02 3.39D-02. 51 vectors produced by pass 4 Test12= 3.03D-14 1.85D-09 XBig12= 1.18D-04 1.57D-03. 46 vectors produced by pass 5 Test12= 3.03D-14 1.85D-09 XBig12= 2.48D-07 6.09D-05. 32 vectors produced by pass 6 Test12= 3.03D-14 1.85D-09 XBig12= 4.42D-10 3.08D-06. 3 vectors produced by pass 7 Test12= 3.03D-14 1.85D-09 XBig12= 7.02D-13 9.16D-08. 2 vectors produced by pass 8 Test12= 3.03D-14 1.85D-09 XBig12= 1.15D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.246 3.580 181.873 -0.005 -0.010 135.459 212.821 4.604 232.742 -0.014 -0.021 164.558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8597.800S 2022-12-14T18:18:12.000 -101.58045 -101.57951 -101.57951 -88.92478 -19.19848 -14.36220 -14.34235 -10.38005 -10.32515 -10.28669 -10.23882 -10.16641 -9.49509 -9.49408 -9.49407 -8.00922 -7.26060 -7.25945 -7.25945 -7.24934 -7.24912 -7.24839 -7.24839 -7.24821 -7.24820 -5.97323 -5.96857 -5.96387 -1.12552 -1.03948 -0.95311 -0.91007 -0.84966 -0.84898 -0.81380 -0.77404 -0.69314 -0.65777 -0.62312 -0.57851 -0.55189 -0.52052 -0.51553 -0.49623 -0.47824 -0.45520 -0.43897 -0.42287 -0.40312 -0.39873 -0.37927 -0.36693 -0.36566 -0.35494 -0.34561 -0.34371 -0.33717 -0.33645 -0.31876 -0.31426 -0.30838 -0.27547 -0.06673 -0.05917 -0.03348 -0.02339 -0.01404 0.00110 0.01929 0.02096 0.03033 0.03634 0.03865 0.04156 0.04894 0.05220 0.05765 0.06339 0.06508 0.07638 0.08083 0.08259 0.09240 0.09727 0.10146 0.10462 0.10933 0.11043 0.11727 0.12077 0.12795 0.13374 0.13440 0.14046 0.14112 0.15350 0.16258 0.16962 0.17170 0.17199 0.17983 0.18447 0.18693 0.19663 0.20382 0.21410 0.21474 0.22396 0.23336 0.24530 0.24701 0.24984 0.25364 0.25799 0.26831 0.27772 0.27984 0.28306 0.28563 0.29613 0.30286 0.30913 0.31431 0.32765 0.33467 0.35509 0.36670 0.36789 0.38313 0.39545 0.39641 0.40417 0.41409 0.41980 0.43386 0.44369 0.44835 0.46755 0.47695 0.48318 0.48799 0.49660 0.49748 0.51279 0.52842 0.53748 0.54476 0.54879 0.55221 0.56039 0.56524 0.62141 0.62179 0.65178 0.66178 0.66875 0.68504 0.69027 0.69734 0.71935 0.74070 0.75510 0.76355 0.78793 0.79235 0.82106 0.83607 0.83639 0.84704 0.85446 0.86566 0.86653 0.87124 0.88123 0.88181 0.90044 0.90489 0.90684 0.92835 0.93848 0.95344 0.96386 0.96482 0.97319 0.98096 0.98691 1.00550 1.02695 1.03661 1.05152 1.07247 1.10411 1.12171 1.14017 1.16406 1.16490 1.20884 1.23596 1.23896 1.24128 1.25211 1.28390 1.30228 1.32532 1.36379 1.38232 1.41469 1.44462 1.45702 1.48841 1.51245 1.51570 1.52439 1.55280 1.58136 1.61429 1.63607 1.63738 1.65369 1.65895 1.68740 1.71181 1.73495 1.73843 1.77051 1.79984 1.81748 1.85028 1.87156 1.88131 1.95304 1.98299 1.99180 2.03068 2.06575 2.07860 2.11410 2.12417 2.17849 2.22219 2.24279 2.24734 2.26849 2.28589 2.31429 2.32449 2.33887 2.35561 2.36297 2.43485 2.44558 2.45166 2.45906 2.49774 2.53089 2.54338 2.55549 2.56978 2.58095 2.60344 2.62662 2.64559 2.66052 2.67283 2.76458 2.77695 2.80573 2.83854 2.85054 2.88906 2.94256 2.98278 3.01656 3.03989 3.04508 3.06196 3.13424 3.21302 3.25612 3.33420 3.38655 3.54189 3.76611 3.79297 3.81098 3.81864 3.87285 3.91434 3.93366 4.00420 4.07996 4.23403 4.41652 4.58395 4.94524 4.98768 5.34483 5.74667 7.96957 9.71767 9.74528 9.77325 17.24726 17.40413 17.45035 23.46490 23.79175 23.82767 23.84388 23.96352 25.83095 25.84663 25.91619 25.93380 25.98432 26.08825 26.33633 26.48750 26.72862 35.49038 35.64208 49.91959 189.13760 215.70450 215.73568 215.78287 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 -0.277306 -0.277366 -0.294712 0.412884 -0.140667 0.064064 0.028753 -1.811330 -0.109780 0.174463 1.843281 -0.500386 0.196089 0.196097 0.160865 0.174186 0.160864 -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 -0.277306 -0.277366 -0.294712 0.412884 -0.140667 0.064064 0.028753 -1.811330 0.282406 0.174463 1.843281 -0.004471 0.00000 -2.19644349e+00 -5.81357880e-01 -5.68840796e-04 1.93245960e+02 3.57971306e+00 1.81873140e+02 -5.48075902e-03 -9.90405608e-03 1.35458572e+02 -19.2118 -6.7129 -0.0035 -0.0029 -0.0029 5.9773 21.8306 60.6589 88.3903 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 21.8275 60.5923 88.3834 93.6345 104.7271 167.9849 232.8532 234.8674 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-0.14 0.16 0.30 17 17 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 298.150 1.00000 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 34.96885 34.96885 34.96885 31.97207 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 245.91882 2007.77974 5467.35667 6368.59304 0.99945 0.03302 1.0E-5 -0.03302 0.99945 1.0E-5 -1.0E-5 -1.0E-5 1.0 asymmetric 1 0.04314 0.01584 0.01360 0.89887 0.33009 0.28338 270312.8 31.40 87.18 127.16 134.72 150.68 241.69 335.02 337.92 354.45 373.34 410.18 455.07 490.26 520.52 575.43 621.50 871.96 880.89 965.08 1024.99 1113.81 1125.05 1189.98 1200.27 1215.47 1237.71 1454.25 1511.22 1629.09 1680.74 1798.64 1882.26 1913.52 2004.48 2045.34 2113.97 2135.22 2147.32 2174.52 2250.14 4367.91 4410.08 4462.43 4470.03 4499.43 0.102957 0.115634 0.116578 0.061364 -2157.156307 -2157.143630 -2157.142686 -2157.197900 72.561 43.745 116.208 0.000 0.000 0.000 0.889 2.981 42.400 0.889 2.981 32.614 70.784 37.784 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0.402748e+00 -0.394967 -0.909445 17 0.244854e+00 -0.611093 -1.407094 18 0.240811e+00 -0.618324 -1.423744 0.298248e+05 4.474577 10.303095 1 0.100025e+02 1.000110 2.302837 2 0.394431e+01 0.595971 1.372275 3 0.288005e+01 0.459399 1.057806 4 0.275065e+01 0.439435 1.011837 5 0.252065e+01 0.401512 0.924516 6 0.180042e+01 0.255373 0.588018 7 0.148166e+01 0.170750 0.393165 8 0.147479e+01 0.168731 0.388517 9 0.143798e+01 0.157752 0.363236 10 0.140032e+01 0.146227 0.336701 11 0.133806e+01 0.126477 0.291224 12 0.127769e+01 0.106424 0.245051 13 0.123938e+01 0.093203 0.214609 14 0.121139e+01 0.083284 0.191769 15 0.116980e+01 0.068110 0.156829 16 0.114203e+01 0.057678 0.132810 17 0.105673e+01 0.023966 0.055184 18 0.105497e+01 0.023239 0.053511 0.100000e+01 0.000000 0.000000 0.151580e+09 8.180642 18.836623 0.299305e+07 6.476114 14.911804 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5828 -1.4777 -0.0014 5.7750 -86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2157.2592638 4.771E-9 6.506E-5 0.1029567 0.1156338 -2157.14363 -2157.1426858 -2157.1978998 4.1658278,-1.9148706,-2.2509572,4.2282387,2.5421349,0.1849108 C01 [X(C5H5Cl3N2O1S1)] -2.1162874 -0.7164658 -0.4127294 -0.2587385 0.1210794 0.0023095 0.1528902 -0.8759524 0.2787218 -0.0037502 0.2840399 -0.3109381 -0.2543171 0.0525784 0.08921 0.0613038 -0.19621 -0.0462747 0.1205919 -0.0504934 -0.995303 -0.4905997 -0.3713727 -0.2262028 -0.3110896 -0.4284368 -0.163435 -0.1886048 -0.1623495 -0.2560246 0.0449248 0.2320988 0.1490756 -0.2199074 -0.0722459 -0.1969719 -0.1342693 -0.2053167 0.1217624 -2.0809223 -0.912634 -0.5412906 -0.9810993 -1.1538328 -0.5057178 -0.5837261 -0.5067508 -0.627957 -1.8021225 -0.1919166 -0.0928887 0.2308204 -0.6649197 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0.0080885 0.1112157 0.0234012 0.1098206 0.0326465 -0.1079701 192.2820786|4.4929761|169.5213694|1.8072797|21.2829206|148.7742245 -0.000018701 0.000044280 -0.000022254 -0.000010375 -0.000003746 0.000045665 -0.000046784 -0.000051560 -0.000029455 0.000058737 0.000025212 -0.000020355 0.000049983 0.000046502 0.000006393 -0.000027743 -0.000063563 -0.000041130 -0.000042011 0.000057633 0.000086465 -0.000201760 0.000081311 0.000010057 -0.000081222 -0.000069683 -0.000030156 -0.000063272 -0.000032211 0.000024175 0.000304941 -0.000046265 -0.000035971 0.000088166 0.000059077 0.000038017 0.000005810 0.000005304 -0.000008020 0.000007471 -0.000004334 0.000008200 -0.000011584 -0.000002300 -0.000015383 -0.000000677 -0.000030790 -0.000020350 -0.000010977 -0.000014867 0.000004102 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.294,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; 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=n-Octanol) 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.2939,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etridiazole/ CONF3 octanol 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 1139.5229807631 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 -0.0156063306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.945912 0.000000 2.931436 2.931377 0.000000 4.917990 4.918820 4.593580 0.000000 5.293952 5.293166 6.183481 2.668617 0.000000 3.127096 3.126113 4.023224 2.556423 2.345061 0.000000 3.719743 3.720633 2.910419 1.684491 3.726734 2.326797 0.000000 2.713791 2.713871 2.745378 2.418285 3.441640 1.365941 1.302316 0.000000 5.402778 5.400291 6.821327 4.033379 1.475167 2.800469 4.783297 4.139607 0.000000 4.287778 4.287326 4.891378 1.760108 1.307917 1.304967 2.454141 2.163396 2.381146 0.000000 1.810916 1.810858 1.788809 3.893466 4.783571 2.467550 2.457170 1.517630 5.194715 3.579222 0.000000 6.862486 6.860008 8.289806 5.047925 2.396002 4.268744 6.075021 5.574765 1.507785 3.620881 6.692997 0.000000 5.318662 4.796988 6.616330 4.317832 2.082754 2.741629 4.838055 4.057419 1.091409 2.641730 4.946850 2.174973 0.000000 4.799734 5.315426 6.617477 4.318873 2.082765 2.741781 4.839162 4.058052 1.091409 2.642258 4.947203 2.174962 1.781011 0.000000 7.519944 7.160691 8.635670 5.134355 2.654850 4.682534 6.290800 5.918081 2.156513 3.896768 7.110312 1.092715 2.514156 3.080798 0.000000 7.225397 7.222128 8.897898 6.018466 3.350351 4.899493 6.903400 6.254147 2.129156 4.472392 7.215330 1.093441 2.512321 2.512237 1.772980 0.000000 7.162510 7.517653 8.636498 5.135119 2.654769 4.682580 6.291567 5.918458 2.156507 3.897047 7.110523 1.092717 3.080801 2.514192 1.780033 1.772969 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:1.8141,-1.3312,1.4743;1.8123,-1.3351,-1.4717;3.1406,.8259,-.0024;-1.2304,2.2386,-.0001;-3.0166,.2559,.0008;-.7309,-.2685,.0004;.3881,1.7715,-.0008;.4184,.4696,-.0001;-3.3812,-1.1735,-.0003;-1.7433,.5549,.0004;1.7366,-.2825,-.0001;-4.8874,-1.241,-.0004;-2.9406,-1.6247,-.891;-2.9408,-1.626,.89;-5.3016,-.7605,-.8902;-5.1937,-2.2907,-.0011;-5.3017,-.7616,.8898; 0.8988741 0.3300939 0.2833815 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= 5.45D-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= 334 334 334 334 334 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25926377313 -2157.25926377300 0.000000000131 -2157.25926377 2 2.152003453514e+03 -7.390147445972e+03 1.941380673021e+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. PT516S 2022-12-14T18:18:37.000 -101.58045 -101.57951 -101.57951 -88.92478 -19.19848 -14.36220 -14.34235 -10.38005 -10.32515 -10.28669 -10.23882 -10.16641 -9.49509 -9.49408 -9.49407 -8.00922 -7.26060 -7.25945 -7.25945 -7.24934 -7.24912 -7.24839 -7.24839 -7.24821 -7.24820 -5.97323 -5.96857 -5.96387 -1.12552 -1.03948 -0.95311 -0.91007 -0.84966 -0.84898 -0.81380 -0.77404 -0.69314 -0.65777 -0.62312 -0.57851 -0.55189 -0.52052 -0.51553 -0.49623 -0.47824 -0.45520 -0.43897 -0.42287 -0.40312 -0.39873 -0.37927 -0.36693 -0.36566 -0.35494 -0.34561 -0.34371 -0.33717 -0.33645 -0.31876 -0.31426 -0.30838 -0.27547 -0.06673 -0.05917 -0.03348 -0.02339 -0.01404 0.00110 0.01929 0.02096 0.03033 0.03634 0.03865 0.04156 0.04894 0.05220 0.05765 0.06339 0.06508 0.07638 0.08083 0.08259 0.09240 0.09727 0.10146 0.10462 0.10933 0.11043 0.11727 0.12077 0.12795 0.13374 0.13440 0.14046 0.14112 0.15350 0.16258 0.16962 0.17170 0.17199 0.17983 0.18447 0.18693 0.19663 0.20382 0.21410 0.21474 0.22396 0.23336 0.24530 0.24701 0.24984 0.25364 0.25799 0.26831 0.27772 0.27984 0.28306 0.28563 0.29613 0.30286 0.30913 0.31431 0.32765 0.33467 0.35509 0.36670 0.36789 0.38313 0.39545 0.39641 0.40417 0.41409 0.41980 0.43386 0.44369 0.44835 0.46755 0.47695 0.48318 0.48799 0.49660 0.49748 0.51279 0.52842 0.53748 0.54476 0.54879 0.55221 0.56039 0.56524 0.62141 0.62179 0.65178 0.66178 0.66875 0.68504 0.69027 0.69734 0.71935 0.74070 0.75510 0.76355 0.78793 0.79235 0.82106 0.83607 0.83639 0.84704 0.85446 0.86566 0.86653 0.87124 0.88123 0.88181 0.90044 0.90489 0.90684 0.92835 0.93848 0.95344 0.96386 0.96482 0.97319 0.98096 0.98691 1.00550 1.02695 1.03661 1.05152 1.07247 1.10411 1.12171 1.14017 1.16406 1.16490 1.20884 1.23596 1.23896 1.24128 1.25211 1.28390 1.30228 1.32532 1.36379 1.38232 1.41469 1.44462 1.45702 1.48841 1.51245 1.51570 1.52439 1.55280 1.58136 1.61429 1.63607 1.63738 1.65369 1.65895 1.68740 1.71181 1.73495 1.73843 1.77051 1.79984 1.81748 1.85028 1.87156 1.88131 1.95304 1.98299 1.99180 2.03068 2.06575 2.07860 2.11410 2.12417 2.17849 2.22219 2.24279 2.24734 2.26849 2.28589 2.31429 2.32449 2.33887 2.35561 2.36297 2.43485 2.44558 2.45166 2.45906 2.49774 2.53089 2.54338 2.55549 2.56978 2.58095 2.60344 2.62662 2.64559 2.66052 2.67283 2.76458 2.77695 2.80573 2.83854 2.85054 2.88906 2.94256 2.98278 3.01656 3.03989 3.04508 3.06196 3.13424 3.21302 3.25612 3.33420 3.38655 3.54189 3.76611 3.79297 3.81098 3.81864 3.87285 3.91434 3.93366 4.00420 4.07996 4.23403 4.41652 4.58395 4.94524 4.98768 5.34483 5.74667 7.96957 9.71767 9.74528 9.77325 17.24726 17.40413 17.45035 23.46490 23.79175 23.82767 23.84388 23.96352 25.83095 25.84663 25.91619 25.93380 25.98432 26.08825 26.33633 26.48750 26.72862 35.49038 35.64208 49.91959 189.13760 215.70450 215.73568 215.78287 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 -0.277306 -0.277366 -0.294712 0.412884 -0.140667 0.064065 0.028753 -1.811330 -0.109780 0.174462 1.843281 -0.500386 0.196089 0.196097 0.160865 0.174186 0.160864 -0.00000 -5.5828 -1.4777 -0.0014 5.7750 -86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037 6.9940 -3.8683 -3.1257 5.5561 0.0051 0.0037 -57.8130 -9.9154 0.0179 -16.1277 -25.6240 -0.0222 -1.6930 -7.2464 -0.0079 -0.0076 -3280.1279 -1064.8551 -436.1084 136.1471 0.0028 -0.0334 0.0583 0.0400 -0.0148 -713.7377 -653.9122 -247.0159 -0.0295 -0.0182 -8.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction etridiazole/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.2592638 RMSD=6.303e-09 Dipole=-2.1162867,-0.7164658,-0.4127296 Quadrupole=4.1658247,-1.9148687,-2.2509561,4.2282407,2.5421361,0.1849116 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8752973711 -1.7374272271 0.6182269926 0 1.8297165044 -0.1752945881 -1.8789832287 0 2.9267587068 0.9985716185 0.5728545971 0 -1.5754740375 1.7312812876 1.1150827867 0 -3.1255720871 -0.1214849753 -0.0189233101 0 -0.7955034887 -0.3249608451 -0.1883022324 0 0.0852358702 1.5069450887 0.9441303146 0 0.2627764551 0.4151836527 0.2566972291 0 -3.3259935585 -1.360493514 -0.7940407074 0 -1.8944510731 0.2622585253 0.1995475162 0 1.6574467208 -0.0803054905 -0.0788419363 0 -4.8147788513 -1.5735107002 -0.9015491866 0 -2.8506203027 -1.2207049798 -1.7664876962 0 -2.8239333735 -2.1682931563 -0.2587200189 0 -5.2939502108 -0.7397187272 -1.4204045339 0 -5.0002164627 -2.4874209906 -1.4725084964 0 -5.2672768194 -1.6866562768 0.0866173407 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=n-Octanol) 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.2939,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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/ CONF3 octanol 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 1139.5229807631 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 -0.0156063306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.945912 0.000000 2.931436 2.931377 0.000000 4.917990 4.918820 4.593580 0.000000 5.293952 5.293166 6.183481 2.668617 0.000000 3.127096 3.126113 4.023224 2.556423 2.345061 0.000000 3.719743 3.720633 2.910419 1.684491 3.726734 2.326797 0.000000 2.713791 2.713871 2.745378 2.418285 3.441640 1.365941 1.302316 0.000000 5.402778 5.400291 6.821327 4.033379 1.475167 2.800469 4.783297 4.139607 0.000000 4.287778 4.287326 4.891378 1.760108 1.307917 1.304967 2.454141 2.163396 2.381146 0.000000 1.810916 1.810858 1.788809 3.893466 4.783571 2.467550 2.457170 1.517630 5.194715 3.579222 0.000000 6.862486 6.860008 8.289806 5.047925 2.396002 4.268744 6.075021 5.574765 1.507785 3.620881 6.692997 0.000000 5.318662 4.796988 6.616330 4.317832 2.082754 2.741629 4.838055 4.057419 1.091409 2.641730 4.946850 2.174973 0.000000 4.799734 5.315426 6.617477 4.318873 2.082765 2.741781 4.839162 4.058052 1.091409 2.642258 4.947203 2.174962 1.781011 0.000000 7.519944 7.160691 8.635670 5.134355 2.654850 4.682534 6.290800 5.918081 2.156513 3.896768 7.110312 1.092715 2.514156 3.080798 0.000000 7.225397 7.222128 8.897898 6.018466 3.350351 4.899493 6.903400 6.254147 2.129156 4.472392 7.215330 1.093441 2.512321 2.512237 1.772980 0.000000 7.162510 7.517653 8.636498 5.135119 2.654769 4.682580 6.291567 5.918458 2.156507 3.897047 7.110523 1.092717 3.080801 2.514192 1.780033 1.772969 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:1.8141,-1.3312,1.4743;1.8123,-1.3351,-1.4717;3.1406,.8259,-.0024;-1.2304,2.2386,-.0001;-3.0166,.2559,.0008;-.7309,-.2685,.0004;.3881,1.7715,-.0008;.4184,.4696,-.0001;-3.3812,-1.1735,-.0003;-1.7433,.5549,.0004;1.7366,-.2825,-.0001;-4.8874,-1.241,-.0004;-2.9406,-1.6247,-.891;-2.9408,-1.626,.89;-5.3016,-.7605,-.8902;-5.1937,-2.2907,-.0011;-5.3017,-.7616,.8898; 0.8988741 0.3300939 0.2833815 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= 5.45D-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= 334 334 334 334 334 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.25926377313 -2157.25926377310 0.000000000031 -2157.25926377 2 2.152003453514e+03 -7.390147445972e+03 1.941380673021e+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 5.0423 245.89 0.0011 0.000 62 64 0.65355 62 65 -0.24274 -2157.07396424 2 Singlet-A 5.2046 238.22 0.1437 0.000 62 63 0.69145 3 Singlet-A 5.3346 232.42 0.0002 0.000 61 63 0.68836 4 Singlet-A 5.4764 226.40 0.0000 0.000 62 64 0.25027 62 65 0.63297 62 67 -0.13690 5 Singlet-A 5.8228 212.93 0.0271 0.000 60 63 -0.19739 61 64 0.66180 6 Singlet-A 5.8341 212.52 0.0000 0.000 59 64 0.58780 60 64 0.36892 7 Singlet-A 5.8642 211.43 0.0330 0.000 59 63 0.25769 60 63 0.59218 61 64 0.18705 62 66 -0.17964 8 Singlet-A 5.9365 208.85 0.0371 0.000 59 63 0.63214 60 63 -0.18570 62 66 0.19745 9 Singlet-A 6.0184 206.01 0.0024 0.000 58 64 0.15902 59 64 -0.35712 60 64 0.55868 10 Singlet-A 6.1370 202.03 0.2386 0.000 58 63 0.20606 59 63 -0.10568 60 63 0.20847 62 66 0.60720 PT6011.200S 2022-12-14T18:22:52.000 -101.58045 -101.57951 -101.57951 -88.92478 -19.19848 -14.36220 -14.34235 -10.38005 -10.32515 -10.28669 -10.23882 -10.16641 -9.49509 -9.49408 -9.49407 -8.00922 -7.26060 -7.25945 -7.25945 -7.24934 -7.24912 -7.24839 -7.24839 -7.24821 -7.24820 -5.97323 -5.96857 -5.96387 -1.12552 -1.03948 -0.95311 -0.91007 -0.84966 -0.84898 -0.81380 -0.77404 -0.69314 -0.65777 -0.62312 -0.57851 -0.55189 -0.52052 -0.51553 -0.49623 -0.47824 -0.45520 -0.43897 -0.42287 -0.40312 -0.39873 -0.37927 -0.36693 -0.36566 -0.35494 -0.34561 -0.34371 -0.33717 -0.33645 -0.31876 -0.31426 -0.30838 -0.27547 -0.06673 -0.05917 -0.03348 -0.02339 -0.01404 0.00110 0.01929 0.02096 0.03033 0.03634 0.03865 0.04156 0.04894 0.05220 0.05765 0.06339 0.06508 0.07638 0.08083 0.08259 0.09240 0.09727 0.10146 0.10462 0.10933 0.11043 0.11727 0.12077 0.12795 0.13374 0.13440 0.14046 0.14112 0.15350 0.16258 0.16962 0.17170 0.17199 0.17983 0.18447 0.18693 0.19663 0.20382 0.21410 0.21474 0.22396 0.23336 0.24530 0.24701 0.24984 0.25364 0.25799 0.26831 0.27772 0.27984 0.28306 0.28563 0.29613 0.30286 0.30913 0.31431 0.32765 0.33467 0.35509 0.36670 0.36789 0.38313 0.39545 0.39641 0.40417 0.41409 0.41980 0.43386 0.44369 0.44835 0.46755 0.47695 0.48318 0.48799 0.49660 0.49748 0.51279 0.52842 0.53748 0.54476 0.54879 0.55221 0.56039 0.56524 0.62141 0.62179 0.65178 0.66178 0.66875 0.68504 0.69027 0.69734 0.71935 0.74070 0.75510 0.76355 0.78793 0.79235 0.82106 0.83607 0.83639 0.84704 0.85446 0.86566 0.86653 0.87124 0.88123 0.88181 0.90044 0.90489 0.90684 0.92835 0.93848 0.95344 0.96386 0.96482 0.97319 0.98096 0.98691 1.00550 1.02695 1.03661 1.05152 1.07247 1.10411 1.12171 1.14017 1.16406 1.16490 1.20884 1.23596 1.23896 1.24128 1.25211 1.28390 1.30228 1.32532 1.36379 1.38232 1.41469 1.44462 1.45702 1.48841 1.51245 1.51570 1.52439 1.55280 1.58136 1.61429 1.63607 1.63738 1.65369 1.65895 1.68740 1.71181 1.73495 1.73843 1.77051 1.79984 1.81748 1.85028 1.87156 1.88131 1.95304 1.98299 1.99180 2.03068 2.06575 2.07860 2.11410 2.12417 2.17849 2.22219 2.24279 2.24734 2.26849 2.28589 2.31429 2.32449 2.33887 2.35561 2.36297 2.43485 2.44558 2.45166 2.45906 2.49774 2.53089 2.54338 2.55549 2.56978 2.58095 2.60344 2.62662 2.64559 2.66052 2.67283 2.76458 2.77695 2.80573 2.83854 2.85054 2.88906 2.94256 2.98278 3.01656 3.03989 3.04508 3.06196 3.13424 3.21302 3.25612 3.33420 3.38655 3.54189 3.76611 3.79297 3.81098 3.81864 3.87285 3.91434 3.93366 4.00420 4.07996 4.23403 4.41652 4.58395 4.94524 4.98768 5.34483 5.74667 7.96957 9.71767 9.74528 9.77325 17.24726 17.40413 17.45035 23.46490 23.79175 23.82767 23.84388 23.96352 25.83095 25.84663 25.91619 25.93380 25.98432 26.08825 26.33633 26.48750 26.72862 35.49038 35.64208 49.91959 189.13760 215.70450 215.73568 215.78287 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 -0.277306 -0.277366 -0.294712 0.412884 -0.140667 0.064065 0.028753 -1.811330 -0.109780 0.174462 1.843281 -0.500386 0.196089 0.196097 0.160865 0.174186 0.160864 0.00000 -5.5828 -1.4777 -0.0014 5.7750 -86.8472 -97.7094 -96.9668 5.5561 0.0051 0.0037 6.9940 -3.8683 -3.1257 5.5561 0.0051 0.0037 -57.8130 -9.9154 0.0179 -16.1277 -25.6240 -0.0222 -1.6930 -7.2464 -0.0079 -0.0076 -3280.1279 -1064.8551 -436.1084 136.1471 0.0028 -0.0334 0.0583 0.0400 -0.0148 -713.7377 -653.9122 -247.0159 -0.0295 -0.0182 -8.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum etridiazole/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.2592638 RMSD=6.320e-09 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8752973711 -1.7374272271 0.6182269926 0 1.8297165044 -0.1752945881 -1.8789832287 0 2.9267587068 0.9985716185 0.5728545971 0 -1.5754740375 1.7312812876 1.1150827867 0 -3.1255720871 -0.1214849753 -0.0189233101 0 -0.7955034887 -0.3249608451 -0.1883022324 0 0.0852358702 1.5069450887 0.9441303146 0 0.2627764551 0.4151836527 0.2566972291 0 -3.3259935585 -1.360493514 -0.7940407074 0 -1.8944510731 0.2622585253 0.1995475162 0 1.6574467208 -0.0803054905 -0.0788419363 0 -4.8147788513 -1.5735107002 -0.9015491866 0 -2.8506203027 -1.2207049798 -1.7664876962 0 -2.8239333735 -2.1682931563 -0.2587200189 0 -5.2939502108 -0.7397187272 -1.4204045339 0 -5.0002164627 -2.4874209906 -1.4725084964 0 -5.2672768194 -1.6866562768 0.0866173407 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=n-Octanol) 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:1.8753,-1.7374,.6182;1.8297,-.1753,-1.879;2.9268,.9986,.5729;-1.5755,1.7313,1.1151;-3.1256,-.1215,-.0189;-.7955,-.325,-.1883;.0852,1.5069,.9441;.2628,.4152,.2567;-3.326,-1.3605,-.794;-1.8945,.2623,.1995;1.6574,-.0803,-.0788;-4.8148,-1.5735,-.9015;-2.8506,-1.2207,-1.7665;-2.8239,-2.1683,-.2587;-5.2939,-.7397,-1.4204;-5.0002,-2.4874,-1.4725;-5.2673,-1.6867,.0866; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/etridiazole/gaussian/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etridiazole/ CONF3 octanol 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 1139.5229807631 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 -0.0156063306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.945912 0.000000 2.931436 2.931377 0.000000 4.917990 4.918820 4.593580 0.000000 5.293952 5.293166 6.183481 2.668617 0.000000 3.127096 3.126113 4.023224 2.556423 2.345061 0.000000 3.719743 3.720633 2.910419 1.684491 3.726734 2.326797 0.000000 2.713791 2.713871 2.745378 2.418285 3.441640 1.365941 1.302316 0.000000 5.402778 5.400291 6.821327 4.033379 1.475167 2.800469 4.783297 4.139607 0.000000 4.287778 4.287326 4.891378 1.760108 1.307917 1.304967 2.454141 2.163396 2.381146 0.000000 1.810916 1.810858 1.788809 3.893466 4.783571 2.467550 2.457170 1.517630 5.194715 3.579222 0.000000 6.862486 6.860008 8.289806 5.047925 2.396002 4.268744 6.075021 5.574765 1.507785 3.620881 6.692997 0.000000 5.318662 4.796988 6.616330 4.317832 2.082754 2.741629 4.838055 4.057419 1.091409 2.641730 4.946850 2.174973 0.000000 4.799734 5.315426 6.617477 4.318873 2.082765 2.741781 4.839162 4.058052 1.091409 2.642258 4.947203 2.174962 1.781011 0.000000 7.519944 7.160691 8.635670 5.134355 2.654850 4.682534 6.290800 5.918081 2.156513 3.896768 7.110312 1.092715 2.514156 3.080798 0.000000 7.225397 7.222128 8.897898 6.018466 3.350351 4.899493 6.903400 6.254147 2.129156 4.472392 7.215330 1.093441 2.512321 2.512237 1.772980 0.000000 7.162510 7.517653 8.636498 5.135119 2.654769 4.682580 6.291567 5.918458 2.156507 3.897047 7.110523 1.092717 3.080801 2.514192 1.780033 1.772969 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:1.8141,-1.3312,1.4743;1.8123,-1.3351,-1.4717;3.1406,.8259,-.0024;-1.2304,2.2386,-.0001;-3.0166,.2559,.0008;-.7309,-.2685,.0004;.3881,1.7715,-.0008;.4184,.4696,-.0001;-3.3812,-1.1735,-.0003;-1.7433,.5549,.0004;1.7366,-.2825,-.0001;-4.8874,-1.241,-.0004;-2.9406,-1.6247,-.891;-2.9408,-1.626,.89;-5.3016,-.7605,-.8902;-5.1937,-2.2907,-.0011;-5.3017,-.7616,.8898; 0.8988741 0.3300939 0.2833815 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= 3.81D-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= 605 605 605 605 605 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -2157.26061655437 -2157.31133863809 -0.050722083717 -2157.31018560810 0.001153029994 -2157.31225342555 -0.002067817455 -2157.31229918304 -0.000045757487 -2157.31230561215 -0.000006429114 -2157.31230732903 -0.000001716882 -2157.31230739126 -0.000000062228 -2157.31230741140 -0.000000020136 -2157.31230741203 -0.000000000635 -2157.31230741219 -0.000000000156 -2157.31230741228 -0.000000000090 -2157.31230741 12 2.151780278602e+03 -7.390428337785e+03 1.941831696108e+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. PT5898.500S 2022-12-14T18:27:01.000 -101.57748 -101.57704 -101.57703 -88.92088 -19.19660 -14.35889 -14.33906 -10.37619 -10.32045 -10.28320 -10.23643 -10.16486 -9.49227 -9.49174 -9.49173 -8.00361 -7.25692 -7.25628 -7.25627 -7.24695 -7.24675 -7.24646 -7.24646 -7.24630 -7.24630 -5.96739 -5.96296 -5.95918 -1.12043 -1.03251 -0.94735 -0.90409 -0.84595 -0.84563 -0.80899 -0.77057 -0.68910 -0.65466 -0.61970 -0.57500 -0.54781 -0.51665 -0.51341 -0.49343 -0.47456 -0.45291 -0.43705 -0.41964 -0.40180 -0.39806 -0.37783 -0.36619 -0.36448 -0.35380 -0.34369 -0.34153 -0.33514 -0.33475 -0.31755 -0.31216 -0.30595 -0.27294 -0.06604 -0.06025 -0.03501 -0.02446 -0.01584 0.00031 0.01846 0.01988 0.02865 0.03446 0.03647 0.03831 0.04816 0.05056 0.05706 0.06195 0.06318 0.07364 0.07879 0.08002 0.09068 0.09472 0.09947 0.09967 0.10574 0.10758 0.11408 0.11683 0.12513 0.13058 0.13091 0.13583 0.13707 0.14759 0.15780 0.15957 0.16388 0.16599 0.17213 0.17422 0.17491 0.18985 0.19471 0.19974 0.20870 0.21762 0.22692 0.23377 0.23415 0.23596 0.24108 0.24422 0.25004 0.25792 0.26196 0.26522 0.26784 0.27151 0.27446 0.27631 0.28441 0.28798 0.29314 0.29872 0.30404 0.31500 0.31904 0.32684 0.33005 0.33220 0.33727 0.33733 0.34098 0.34858 0.35107 0.35591 0.36117 0.36892 0.37246 0.38331 0.38905 0.39573 0.39585 0.40232 0.41021 0.41685 0.42243 0.42402 0.42591 0.44049 0.44852 0.45381 0.46330 0.47315 0.48007 0.48477 0.50602 0.50889 0.50966 0.51971 0.53592 0.54198 0.55014 0.55199 0.56364 0.56730 0.58710 0.58995 0.59187 0.60370 0.61716 0.61725 0.62013 0.63159 0.64926 0.66032 0.66970 0.67465 0.68402 0.69885 0.71260 0.71909 0.72147 0.72727 0.74103 0.74457 0.76408 0.77124 0.77252 0.78389 0.79643 0.80820 0.81661 0.82142 0.82984 0.83639 0.84107 0.85004 0.86386 0.86576 0.87239 0.87981 0.88472 0.90602 0.92470 0.92687 0.94492 0.96432 0.98463 0.99601 1.00523 1.01494 1.01579 1.01821 1.03046 1.03503 1.05389 1.05487 1.07815 1.08515 1.09039 1.09538 1.10835 1.11665 1.12558 1.13008 1.13771 1.14123 1.14447 1.15922 1.16401 1.16741 1.16942 1.17631 1.17797 1.18398 1.19412 1.20027 1.21342 1.21677 1.22558 1.24179 1.24929 1.26007 1.26526 1.27279 1.27495 1.28048 1.28710 1.30119 1.31296 1.32659 1.33639 1.34805 1.35806 1.36283 1.38707 1.40102 1.41807 1.42122 1.46938 1.47608 1.48793 1.49484 1.50873 1.55510 1.57048 1.57935 1.61270 1.61701 1.63500 1.66613 1.67512 1.69344 1.69627 1.70633 1.71034 1.73208 1.75075 1.75204 1.77098 1.79014 1.83847 1.84284 1.85004 1.85592 1.90427 1.91889 1.92297 1.93407 1.94284 1.95723 1.97547 1.99470 2.01019 2.02695 2.03540 2.03820 2.06191 2.06508 2.06780 2.08156 2.09435 2.10021 2.10565 2.10821 2.11380 2.13774 2.14493 2.15456 2.16358 2.18286 2.18458 2.19186 2.20091 2.21228 2.21592 2.23388 2.25197 2.27983 2.30208 2.30678 2.32571 2.33090 2.35868 2.38241 2.39237 2.41828 2.42540 2.43595 2.45310 2.46671 2.47140 2.48598 2.52603 2.53097 2.55613 2.56986 2.62638 2.64101 2.65753 2.68506 2.68909 2.77268 2.79782 2.82284 2.84164 2.84404 2.84702 2.86557 2.89780 2.90083 2.91596 2.91988 2.92445 2.95444 2.98183 2.98239 3.01684 3.02952 3.05304 3.05656 3.05798 3.06109 3.12273 3.15035 3.16104 3.19063 3.19758 3.21553 3.23074 3.24135 3.27996 3.28467 3.29586 3.31217 3.32256 3.35505 3.41369 3.41732 3.41988 3.43733 3.45402 3.52969 3.53606 3.54178 3.55006 3.58321 3.61256 3.64125 3.64910 3.67083 3.70756 3.75644 3.78153 3.79169 3.84034 3.85220 3.89975 3.92211 3.93925 3.94907 3.97132 3.98510 4.00539 4.04336 4.07513 4.13504 4.14009 4.18432 4.22183 4.24489 4.26073 4.28372 4.30579 4.31640 4.34922 4.35392 4.36892 4.39564 4.45274 4.46165 4.48631 4.50812 4.52915 4.56184 4.60412 4.61749 4.65726 4.71314 4.71435 4.78443 4.82266 4.88210 4.94307 4.96951 5.00967 5.09208 5.09351 5.15177 5.15181 5.15987 5.16644 5.17913 5.18831 5.20460 5.22347 5.23048 5.23242 5.23627 5.29131 5.29561 5.31373 5.32505 5.33441 5.40487 5.45033 5.46967 5.57247 5.58087 5.60711 5.61138 5.62973 5.73564 5.75658 5.78075 5.83085 5.85327 5.89027 5.93129 6.02880 6.26390 6.33445 6.49371 6.99032 7.09425 7.15656 7.18777 7.19971 7.21128 7.28266 7.36544 7.40517 7.41415 7.42240 7.42926 7.53501 7.65465 7.71934 7.71985 7.75049 7.86176 7.87506 7.88516 7.98545 8.09066 8.15827 8.20926 8.27690 8.38073 8.57483 9.98560 10.01111 10.04694 10.22490 10.41077 10.41257 10.53953 10.58373 10.66276 10.78903 10.93050 11.13671 11.49073 14.38655 14.46616 14.53070 14.95621 15.07607 17.37909 17.83152 17.89726 23.94818 24.22499 24.51819 24.91056 25.09770 25.94916 26.05634 26.14551 26.32593 26.64303 26.73467 27.88837 28.07670 28.34658 36.16845 36.31692 50.26266 189.57283 216.01555 216.04231 216.09128 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 -0.496225 -0.496212 -0.370712 0.053077 -0.533790 -0.766957 -0.831233 1.169227 0.132694 0.917710 0.857351 -0.486775 0.184506 0.184488 0.159979 0.162900 0.159971 -0.00000 -5.4391 -1.4607 -0.0013 5.6318 -86.1147 -96.9654 -96.5233 5.4037 0.0051 0.0034 7.0864 -3.7643 -3.3222 5.4037 0.0051 0.0034 -56.9868 -9.0267 0.0184 -14.8288 -25.1217 -0.0200 -1.2448 -7.2264 -0.0079 -0.0080 -3264.7787 -1059.2419 -434.8195 131.5744 0.0030 -1.7955 0.0558 0.0393 -0.0155 -712.0821 -651.1420 -246.0782 -0.0290 -0.0182 -8.4157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Single Point etridiazole/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2157.3123074 RMSD=3.993e-09 Dipole=-2.0608652,-0.7050153,-0.406443 Quadrupole=4.2601103,-1.9202734,-2.3398369,4.1358237,2.4798963,0.2745606 PG=C01 [X(C5H5Cl3N2O1S1)] 0 1.8752973711 -1.7374272271 0.6182269926 0 1.8297165044 -0.1752945881 -1.8789832287 0 2.9267587068 0.9985716185 0.5728545971 0 -1.5754740375 1.7312812876 1.1150827867 0 -3.1255720871 -0.1214849753 -0.0189233101 0 -0.7955034887 -0.3249608451 -0.1883022324 0 0.0852358702 1.5069450887 0.9441303146 0 0.2627764551 0.4151836527 0.2566972291 0 -3.3259935585 -1.360493514 -0.7940407074 0 -1.8944510731 0.2622585253 0.1995475162 0 1.6574467208 -0.0803054905 -0.0788419363 0 -4.8147788513 -1.5735107002 -0.9015491866 0 -2.8506203027 -1.2207049798 -1.7664876962 0 -2.8239333735 -2.1682931563 -0.2587200189 0 -5.2939502108 -0.7397187272 -1.4204045339 0 -5.0002164627 -2.4874209906 -1.4725084964 0 -5.2672768194 -1.6866562768 0.0866173407