Gaussian 16 GINC-VELLON APULGAR Optimization captan CONF2 octanol EM64L-G16RevC.01 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 76 76 432 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C9H8Cl3NO2S)] C1[X(C9H8Cl3NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 292.5257999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9115,1.4263,1.4582;-3.7981,.002,-.2085;-1.9124,-1.4335,1.4496;-1.1213,.0039,-1.0325;.7546,-2.2673,-.3763;.7562,2.2708,-.3659;.4167,.0018,-.3453;2.5047,-.7692,.4212;2.506,.7678,.4227;3.63,-1.3885,-.4221;3.631,1.3865,-.4215;1.1589,-1.1662,-.1335;1.1599,1.1683,-.1286;3.7555,-.666,-1.7292;3.7556,.6644,-1.7289;-2.1587,-.0005,.4548;2.5564,-1.1615,1.44;2.5606,1.1581,1.4421;3.4495,-2.4542,-.5584;4.5612,-1.3036,.1466;4.5626,1.3009,.1465;3.4512,2.4524,-.5574;3.8413,-1.233,-2.648;3.8417,1.2318,-2.6475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4816017/Gau-21838.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4816017/" chk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/octanol/CONF2/opt-b3lyp- #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 captan CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.7617 1.7685 1.7617 1.6845 1.8134 1.1978 1.1978 1.4 1.4 1.537 1.5365 1.5088 1.0929 1.5367 1.5088 1.0929 1.4988 1.0894 1.0945 1.4988 1.0945 1.0894 1.3305 1.0831 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.823 123.1446 123.1455 112.977 113.7643 105.3232 110.9751 110.2086 109.4072 106.8826 113.7517 105.3287 110.9864 110.2143 109.3934 106.8885 110.2215 109.9775 107.8622 112.1031 110.1526 106.3709 110.2495 107.8492 109.979 110.1356 112.1045 106.368 123.8724 128.1297 107.9955 123.874 128.1282 107.9953 118.8094 119.6118 121.5786 118.8132 119.6104 121.5763 110.032 108.5121 112.635 110.0351 102.87 112.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 24 95.1943 -95.3079 61.5602 179.9824 -61.5843 -2.6618 176.8205 -173.12 6.3623 2.7212 -176.7486 173.1793 -6.2905 0.1039 120.9045 -123.7691 -120.6933 0.1073 115.4337 123.9958 -115.2035 0.1228 -43.732 -167.8272 76.563 74.287 -49.8083 -165.418 -168.4688 67.436 -48.1738 175.7471 -3.7064 52.6474 -126.8061 -66.1516 114.3948 43.5878 -76.695 167.7052 -74.4339 165.2832 49.6834 168.3195 48.0367 -67.5631 -175.9135 3.5269 -52.8223 126.6181 65.9667 -114.5929 46.1478 -133.7215 169.0065 -10.8628 -72.7583 107.3725 -46.1494 133.7505 72.7475 -107.3526 -169.0313 10.8686 0.0288 -179.869 179.8954 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 705 448 1712.1541644758 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.75D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 Berny optimization. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00333 0.00425 0.01083 0.01231 0.01347 0.01366 0.01698 0.01891 0.02820 0.03292 0.03872 0.03978 0.04231 0.04337 0.05061 0.05356 0.05530 0.05966 0.05998 0.07155 0.08695 0.09008 0.09345 0.10201 0.11098 0.14596 0.15739 0.16000 0.16697 0.16955 0.20051 0.20536 0.20922 0.23565 0.24320 0.24755 0.24888 0.25001 0.25690 0.25998 0.26707 0.26823 0.28479 0.28776 0.29637 0.29865 0.30032 0.30660 0.31524 0.32967 0.34251 0.34303 0.34477 0.34534 0.34866 0.34881 0.35352 0.35626 0.35674 0.41312 0.41830 0.44564 0.56335 1.05944 1.06002 -3.25018942e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.40303 3.40462 3.40304 3.23475 3.49082 2.27728 2.27729 2.67941 2.67939 2.92208 2.92514 2.86604 2.06557 2.92524 2.86602 2.06555 2.84837 2.06177 2.07209 2.84836 2.07209 2.06177 2.52291 2.05091 2.05091 1.75360 2.15490 2.15485 1.96143 1.99430 1.84108 1.93979 1.92982 1.90548 1.84708 1.99426 1.84109 1.93988 1.92977 1.90540 1.84718 1.94060 1.90731 1.87776 1.95290 1.91671 1.86557 1.94074 1.87770 1.90730 1.91664 1.95292 1.86553 2.16851 2.22800 1.88666 2.16851 2.22798 1.88669 2.08528 2.07784 2.12005 2.08530 2.07782 2.12005 1.92023 1.88668 1.96807 1.92020 1.79950 1.96806 1.66014 -1.66003 1.07160 -3.14141 -1.07128 -0.03769 3.10017 -3.01833 0.11953 0.03803 -3.09987 3.01868 -0.11923 0.00055 2.12377 -2.16531 -2.12276 0.00046 1.99457 2.16649 -1.99348 0.00062 -0.71752 -2.88182 1.38190 1.35621 -0.80809 -2.82755 -2.90170 1.21718 -0.80228 3.06849 -0.06921 0.90396 -2.23374 -1.15735 1.98814 0.71675 -1.38263 2.88117 -1.35693 2.82687 0.80749 2.90095 0.80157 -1.21782 -3.06931 0.06843 -0.90485 2.23289 1.15638 -1.98906 0.75913 -2.38815 2.89732 -0.24995 -1.31710 1.81881 -0.75908 2.38833 1.31712 -1.81865 -2.89737 0.25004 0.00013 3.13575 -3.13564 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00003 -0.00003 0.00003 -0.00005 0.00007 0.00003 0.00003 0.00002 0.00002 0.00010 -0.00010 0.00011 -0.00000 -0.00010 0.00012 0.00000 0.00005 0.00003 0.00004 0.00005 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00005 0.00003 -0.00004 -0.00003 0.00001 0.00008 -0.00006 0.00003 -0.00004 -0.00004 0.00002 0.00009 -0.00007 0.00005 0.00001 0.00006 0.00001 -0.00004 -0.00010 0.00004 0.00006 0.00002 -0.00003 0.00001 -0.00010 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 -0.00010 0.00005 0.00003 -0.00005 0.00005 0.00002 -0.00004 -0.00024 -0.00022 -0.00019 -0.00007 -0.00006 -0.00002 -0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00014 -0.00004 -0.00003 -0.00015 0.00006 0.00008 -0.00004 0.00014 0.00008 0.00016 0.00012 0.00006 0.00014 0.00010 0.00004 0.00012 0.00004 0.00002 0.00002 0.00000 -0.00005 -0.00007 -0.00008 -0.00011 -0.00003 -0.00007 -0.00009 -0.00002 -0.00005 -0.00007 0.00001 0.00002 0.00003 0.00005 0.00005 0.00012 0.00013 -0.00013 -0.00016 -0.00006 -0.00009 -0.00021 -0.00024 0.00012 0.00014 0.00020 0.00023 0.00006 0.00009 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00008 -0.00000 -0.00006 -0.00007 -0.00000 -0.00005 -0.00002 -0.00003 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00006 -0.00002 -0.00000 0.00003 0.00001 -0.00006 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00010 -0.00007 -0.00001 0.00007 -0.00007 -0.00007 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00012 -0.00008 -0.00013 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 0.00000 0.00007 -0.00001 0.00000 0.00007 -0.00000 0.00002 0.00008 0.00001 0.00011 0.00006 0.00012 0.00007 0.00010 0.00005 0.00006 0.00006 -0.00002 0.00004 0.00005 -0.00003 0.00004 0.00005 -0.00003 0.00008 -0.00003 0.00008 -0.00002 0.00010 -0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00006 0.00005 -0.00000 0.00004 -0.00001 0.00004 -0.00005 0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00007 -0.00014 0.00004 -0.00001 -0.00016 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00009 -0.00005 0.00003 -0.00003 -0.00006 0.00002 0.00011 -0.00008 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00005 0.00002 0.00006 0.00004 -0.00003 -0.00005 -0.00004 -0.00000 -0.00003 0.00004 -0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00023 -0.00023 -0.00021 -0.00010 -0.00004 -0.00014 -0.00008 -0.00008 0.00001 -0.00004 0.00005 -0.00008 -0.00005 -0.00019 -0.00008 -0.00005 -0.00019 0.00002 0.00005 -0.00009 0.00014 0.00014 0.00015 0.00012 0.00013 0.00014 0.00012 0.00012 0.00013 0.00014 0.00008 0.00014 0.00007 0.00005 -0.00001 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 -0.00003 0.00010 0.00000 0.00013 0.00003 0.00022 0.00012 -0.00010 -0.00019 -0.00005 -0.00014 -0.00016 -0.00025 0.00009 0.00016 0.00016 0.00023 0.00005 0.00013 -0.00001 -0.00009 0.00008 0.00000 3.40307 3.40461 3.40308 3.23470 3.49092 2.27729 2.27729 2.67939 2.67938 2.92215 2.92500 2.86608 2.06556 2.92508 2.86606 2.06555 2.84837 2.06177 2.07210 2.84836 2.07210 2.06177 2.52289 2.05090 2.05090 1.75362 2.15490 2.15487 1.96142 1.99432 1.84105 1.93974 1.92982 1.90557 1.84703 1.99429 1.84107 1.93982 1.92979 1.90550 1.84709 1.94064 1.90735 1.87781 1.95285 1.91668 1.86552 1.94075 1.87776 1.90734 1.91661 1.95288 1.86549 2.16851 2.22797 1.88670 2.16851 2.22794 1.88672 2.08530 2.07785 2.12002 2.08531 2.07783 2.12002 1.92023 1.88668 1.96805 1.92022 1.79953 1.96804 1.66010 -1.66003 1.07137 3.14154 -1.07149 -0.03779 3.10013 -3.01847 0.11946 0.03795 -3.09986 3.01863 -0.11918 0.00047 2.12372 -2.16551 -2.12283 0.00042 1.99438 2.16651 -1.99343 0.00053 -0.71738 -2.88168 1.38206 1.35633 -0.80797 -2.82742 -2.90159 1.21730 -0.80215 3.06863 -0.06913 0.90410 -2.23367 -1.15730 1.98812 0.71672 -1.38268 2.88112 -1.35696 2.82683 0.80744 2.90094 0.80155 -1.21784 -3.06921 0.06844 -0.90472 2.23292 1.15660 -1.98894 0.75903 -2.38833 2.89727 -0.25010 -1.31726 1.81856 -0.75899 2.38849 1.31727 -1.81843 -2.89731 0.25017 0.00011 3.13567 -3.13556 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000543 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.450183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8008 1.8016 1.8008 1.7118 1.8473 1.2051 1.2051 1.4179 1.4179 1.5463 1.5479 1.5166 1.0931 1.548 1.5166 1.093 1.5073 1.091 1.0965 1.5073 1.0965 1.091 1.3351 1.0853 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.4739 123.4669 123.4637 112.3818 114.2651 105.486 111.1418 110.5706 109.1761 105.83 114.2626 105.4869 111.1469 110.5675 109.1712 105.8354 111.1883 109.281 107.5875 111.8928 109.8196 106.889 111.196 107.5845 109.28 109.8154 111.8943 106.8873 124.2466 127.6551 108.0979 124.2465 127.6537 108.0994 119.4777 119.0517 121.4698 119.4788 119.0504 121.47 110.0211 108.0986 112.7619 110.0193 103.1038 112.7617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 95.1193 -95.1127 61.3983 180.0103 -61.3798 -2.1596 177.6268 -172.9375 6.8488 2.1792 -177.6095 172.9575 -6.8312 0.0315 121.6831 -124.0633 -121.625 0.0266 114.2802 124.1305 -114.2178 0.0358 -41.1109 -165.1164 79.1771 77.7052 -46.3004 -162.0069 -166.2553 69.7392 -45.9673 175.8117 -3.9653 51.7932 -127.9838 -66.3113 113.9118 41.0667 -79.2189 165.0788 -77.7465 161.9679 46.2657 166.2121 45.9265 -69.7757 -175.8585 3.9209 -51.8443 127.9351 66.2558 -113.9648 43.4949 -136.8308 166.0043 -14.3213 -75.4641 104.2103 -43.492 136.8414 75.4653 -104.2012 -166.007 14.3264 0.0073 179.6655 -179.6589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0301446568 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 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9115,1.4262,1.4582;-3.7981,.002,-.2085;-1.9124,-1.4335,1.4496;-1.1213,.0039,-1.0325;.7546,-2.2673,-.3763;.7562,2.2709,-.3659;.4167,.0018,-.3453;2.5047,-.7692,.4212;2.506,.7678,.4227;3.63,-1.3885,-.4221;3.631,1.3866,-.4215;1.1589,-1.1662,-.1334;1.1599,1.1683,-.1286;3.7555,-.666,-1.7292;3.7556,.6644,-1.7289;-2.1587,-.0005,.4548;2.5564,-1.1615,1.44;2.5606,1.1581,1.4421;3.4495,-2.4542,-.5584;4.5612,-1.3036,.1466;4.5626,1.3009,.1465;3.4512,2.4524,-.5574;3.8413,-1.233,-2.648;3.8417,1.2318,-2.6475; 0.000000 2.892310 0.000000 2.859715 2.892364 0.000000 2.975046 2.800790 2.975311 0.000000 4.910763 5.089702 3.337920 3.017928 0.000000 3.340191 5.090577 4.913125 3.018009 4.538180 0.000000 3.271427 4.217064 3.272057 1.684544 2.294350 2.294383 0.000000 5.039652 6.380955 4.583573 3.982282 2.437848 3.594270 2.354062 0.000000 4.584778 6.381756 5.041998 3.982266 3.594088 2.437860 2.354076 1.536959 0.000000 6.493556 7.560141 5.850016 4.988577 3.007028 4.653277 3.501984 1.536535 2.574201 0.000000 5.852724 7.560064 6.494811 4.986941 4.650447 3.008311 3.500720 2.574115 1.536652 2.775071 0.000000 4.322186 5.093332 3.465526 2.715973 1.197834 3.468380 1.399985 1.508804 2.421647 2.497822 3.565275 0.000000 3.466641 5.093941 4.324171 2.715987 3.468313 1.197848 1.399989 2.421748 1.508820 3.567221 2.498017 2.334549 0.000000 6.830175 7.734032 6.543536 4.971594 3.660573 4.413572 3.675353 2.489844 2.871869 1.498787 2.436925 3.088514 3.558632 0.000000 6.546333 7.733684 6.828651 4.970491 4.408087 3.665430 3.674482 2.871123 2.490370 2.436874 1.498791 3.555300 3.090805 1.330456 0.000000 1.761699 1.768466 1.761698 1.813381 3.783710 3.785418 2.696894 4.726477 4.727708 6.017034 6.017754 3.565302 3.566470 6.339593 6.339623 0.000000 5.163214 6.667143 4.477018 4.582198 2.787125 4.275857 3.019731 1.092940 2.181599 2.161361 3.333555 2.104472 3.136689 3.424497 3.848959 4.954881 0.000000 4.480121 6.670357 5.169451 4.583858 4.278020 2.786166 3.021238 2.181721 1.092912 3.332287 2.161267 3.138403 2.104543 3.848686 3.424530 4.958729 2.319615 0.000000 6.918455 7.660518 5.815824 5.211443 2.707534 5.442177 3.908349 2.165995 3.497682 1.089407 3.847464 2.662061 4.306961 2.159149 3.345103 6.204808 2.542134 4.223867 0.000000 7.146249 8.468148 6.604708 5.949025 3.961392 5.245770 4.373000 2.142525 2.931010 1.094458 2.902595 3.416642 4.213744 2.138804 2.835476 6.852094 2.390098 3.426547 1.748360 0.000000 6.606843 8.468463 7.148410 5.948018 5.244633 3.961373 4.372391 2.931839 2.142456 2.902734 1.094454 4.213116 3.416428 2.835213 2.138590 6.853124 3.429472 2.388964 3.979485 2.604484 0.000000 5.820167 7.660244 6.920686 5.208545 5.438783 2.707961 3.906223 3.497466 2.166119 3.847452 1.089409 4.304538 2.661409 3.345180 2.159171 6.205904 4.224981 2.542897 4.906586 3.979366 1.748325 0.000000 7.551639 8.114032 7.066494 5.363510 3.969697 5.196481 4.307548 3.379605 3.900709 2.241344 3.444367 3.677366 4.393640 1.083073 2.110061 6.866375 4.285790 4.907826 2.451767 2.886704 3.840587 4.255016 0.000000 7.070639 8.113456 7.549769 5.361651 5.189643 3.975713 4.306204 3.899815 3.380219 3.444314 2.241332 4.389590 3.679859 2.110037 1.083073 6.866464 4.907913 4.286233 4.254921 3.840961 2.886376 2.451780 2.464761 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2745,1.4282,-1.0243;3.7806,.0002,.9901;2.2735,-1.4315,-1.0211;.9919,.0016,1.2496;-.7103,-2.2676,.2197;-.7097,2.2706,.2176;-.3732,.0014,.2627;-2.2605,-.7674,-.9158;-2.2614,.7696,-.9147;-3.5343,-1.3878,-.3214;-3.5352,1.3873,-.3171;-1.0564,-1.1659,-.0986;-1.0564,1.1686,-.0992;-3.9243,-.6676,.9338;-3.9244,.6628,.936;2.3114,-.0005,.0058;-2.1029,-1.1578,-1.9244;-2.1065,1.1618,-1.923;-3.3856,-2.4538,-.1531;-4.3297,-1.3015,-1.0683;-4.3311,1.303,-1.0636;-3.387,2.4528,-.1453;-4.1961,-1.2363,1.8146;-4.1964,1.2285,1.8187; 0.7742236 0.2389334 0.2171032 -101.59115 -101.58353 -101.58353 -88.92192 -19.13690 -19.13689 -14.40385 -10.38923 -10.31049 -10.31048 -10.20241 -10.20220 -10.17975 -10.17972 -10.17064 -10.16976 -9.50642 -9.49924 -9.49923 -8.00650 -7.27171 -7.26453 -7.26453 -7.26076 -7.26037 -7.25350 -7.25350 -7.25316 -7.25316 -5.97210 -5.96703 -5.95790 -1.10493 -1.08551 -0.99941 -0.97335 -0.87333 -0.86656 -0.86032 -0.80987 -0.76919 -0.75711 -0.68423 -0.66401 -0.62785 -0.62551 -0.56640 -0.53209 -0.53178 -0.52787 -0.50749 -0.50402 -0.49309 -0.47738 -0.46568 -0.45194 -0.45081 -0.42844 -0.41999 -0.40583 -0.40011 -0.39457 -0.38351 -0.37561 -0.37239 -0.35770 -0.35229 -0.34336 -0.34246 -0.32437 -0.32328 -0.31414 -0.30934 -0.29121 -0.27972 -0.25900 -0.06283 -0.04096 -0.03572 -0.02643 -0.01304 -0.00402 0.00073 0.00593 0.01844 0.02497 0.02571 0.02926 0.03865 0.04335 0.04475 0.05114 0.05513 0.06336 0.06910 0.07393 0.07461 0.07976 0.08835 0.08978 0.09723 0.10201 0.10461 0.10795 0.11602 0.11609 0.11950 0.12100 0.13099 0.13117 0.14036 0.14285 0.14366 0.14836 0.14966 0.15522 0.15679 0.16255 0.16647 0.16872 0.17280 0.17287 0.18048 0.18644 0.18778 0.19229 0.19462 0.19847 0.20393 0.20755 0.21165 0.21785 0.21862 0.22707 0.22993 0.23373 0.23801 0.23964 0.24609 0.24718 0.25109 0.25585 0.26009 0.27048 0.27671 0.27989 0.28378 0.28686 0.30537 0.30730 0.31259 0.31344 0.31895 0.32669 0.33400 0.34785 0.34801 0.35397 0.35585 0.35876 0.37579 0.37795 0.38125 0.38401 0.39487 0.40299 0.40373 0.41455 0.42041 0.42873 0.43660 0.44440 0.45014 0.45228 0.46005 0.46328 0.47089 0.47162 0.47494 0.48610 0.49991 0.50816 0.51902 0.53243 0.54101 0.54269 0.55916 0.56562 0.59162 0.59693 0.60060 0.60218 0.62269 0.62689 0.62917 0.64261 0.64926 0.66894 0.67688 0.68053 0.68667 0.69209 0.70103 0.70514 0.71274 0.71842 0.73100 0.73761 0.75229 0.76073 0.76520 0.77659 0.78873 0.78978 0.80819 0.81961 0.82517 0.83124 0.83810 0.83882 0.84493 0.85404 0.85547 0.87016 0.88077 0.88354 0.89345 0.89773 0.91119 0.91614 0.92409 0.92787 0.92971 0.94930 0.96667 0.98640 0.98734 1.00507 1.02642 1.05232 1.05997 1.08520 1.09522 1.11717 1.12981 1.14264 1.15377 1.16841 1.18423 1.20939 1.21226 1.21913 1.21980 1.23184 1.26003 1.26331 1.27147 1.28239 1.28543 1.32039 1.33417 1.34238 1.38460 1.38776 1.40275 1.40540 1.42825 1.45339 1.47289 1.49415 1.50555 1.52155 1.55080 1.57239 1.58573 1.58645 1.59401 1.61399 1.61894 1.62892 1.65278 1.65418 1.69017 1.69499 1.71063 1.73603 1.74258 1.75188 1.75774 1.77722 1.78229 1.81061 1.81220 1.83034 1.83744 1.84498 1.85411 1.86284 1.87123 1.90019 1.90151 1.91211 1.91878 1.92925 1.95505 1.98663 2.02953 2.04783 2.08590 2.09500 2.11750 2.12257 2.16107 2.19360 2.21869 2.24865 2.25211 2.26406 2.27100 2.27776 2.27816 2.30418 2.31422 2.31604 2.32146 2.34809 2.37207 2.39252 2.41340 2.43654 2.44807 2.47984 2.51817 2.52868 2.55243 2.56460 2.57594 2.58117 2.60158 2.63388 2.65893 2.66253 2.70425 2.70481 2.73692 2.73978 2.75899 2.76837 2.79922 2.83277 2.84006 2.85923 2.87820 2.88272 2.89422 2.89987 2.93042 2.96614 2.97496 2.98377 3.01312 3.01509 3.02899 3.03423 3.10056 3.13046 3.13773 3.22732 3.23703 3.33255 3.35287 3.38010 3.38405 3.40541 3.46649 3.48367 3.54309 3.56080 3.60163 3.77500 3.84382 3.85574 3.87690 3.93060 4.00260 4.05798 4.09327 4.14258 4.15035 4.28683 4.36367 4.38615 4.50176 4.95436 5.08930 5.12007 5.23479 5.26723 5.71555 5.82135 8.01263 9.73474 9.77469 9.79402 17.32858 17.42287 17.45322 23.31159 23.72426 23.84971 23.87517 23.89253 23.91757 23.91964 24.02140 24.30119 25.86950 25.90665 25.91214 25.93240 26.00492 26.04460 26.37485 26.46311 26.73640 35.47469 49.98859 50.06500 189.20255 215.72746 215.78682 215.79595 1-A. -4.5683 -0.0012 -2.6850 5.2989 -106.9231 -134.8647 -114.3943 -0.0094 5.7889 0.0126 11.8043 -16.1373 4.3331 -0.0094 5.7889 0.0126 -2.4399 -0.1302 -7.3002 4.7466 0.0402 -3.6785 -4.2474 0.0276 -13.8457 -0.0121 -4775.0933 -1253.8268 -644.6482 -0.1326 83.3303 0.0251 0.0433 9.8945 -0.0200 -956.0954 -859.2792 -288.6893 0.0019 -11.7267 -0.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; 0.000000 2.951341 0.000000 2.915592 2.951313 0.000000 3.037992 2.857866 3.037993 0.000000 4.992798 5.189798 3.400451 3.070852 0.000000 3.400006 5.189760 4.992154 3.070776 4.583380 0.000000 3.326656 4.290530 3.326417 1.711758 2.320721 2.320713 0.000000 5.089086 6.465808 4.624629 4.031950 2.446535 3.615637 2.376261 0.000000 4.625123 6.465950 5.088900 4.031923 3.615613 2.446510 2.376264 1.546298 0.000000 6.565861 7.674063 5.906574 5.065039 3.020227 4.695130 3.546212 1.547918 2.598919 0.000000 5.907064 7.673911 6.565500 5.064531 4.694412 3.020480 3.545849 2.598926 1.547969 2.818519 0.000000 4.387290 5.180308 3.518010 2.759953 1.205086 3.500248 1.417881 1.516644 2.437949 2.519127 3.603508 0.000000 3.518101 5.180348 4.386871 2.759904 3.500228 1.205089 1.417871 2.437951 1.516630 3.603986 2.519109 2.356216 0.000000 6.965390 7.936916 6.679518 5.126378 3.743415 4.488122 3.780198 2.520825 2.901705 1.507295 2.456592 3.167846 3.631210 0.000000 6.680082 7.936769 6.964754 5.126062 4.486707 3.744651 3.779965 2.901518 2.520977 2.456586 1.507286 3.630383 3.168395 1.335064 0.000000 1.800807 1.801650 1.800812 1.847262 3.849636 3.849279 2.737179 4.774372 4.774481 6.089595 6.089463 3.617726 3.617615 6.490046 6.489914 0.000000 5.184819 6.719254 4.480253 4.609961 2.778049 4.291341 3.026118 1.093052 2.192036 2.168486 3.359231 2.097475 3.146322 3.445405 3.871486 4.972775 0.000000 4.481379 6.720068 5.185372 4.610424 4.291983 2.777779 3.026566 2.192092 1.093041 3.358843 2.168461 3.146832 2.097525 3.871371 3.445391 4.973547 2.334863 0.000000 6.966891 7.734580 5.844693 5.242633 2.680848 5.457510 3.914774 2.168347 3.510560 1.091039 3.883739 2.648598 4.316418 2.165338 3.356998 6.242754 2.555452 4.247186 0.000000 7.204184 8.566860 6.627688 6.024388 3.953477 5.306561 4.418544 2.150369 2.974919 1.096503 2.984427 3.427881 4.265114 2.143600 2.871336 6.909045 2.380789 3.470857 1.757213 0.000000 6.628199 8.566859 7.204112 6.024077 5.306379 3.953334 4.418387 2.975235 2.150373 2.984517 1.096502 4.265048 3.427751 2.871292 2.143539 6.909081 3.471772 2.380473 4.069721 2.733618 0.000000 5.845141 7.734215 6.966460 5.241684 5.456567 2.680836 3.914111 3.510495 2.168381 3.883729 1.091040 4.315746 2.648316 3.357019 2.165350 6.242427 4.247483 2.555659 4.929193 4.069638 1.757193 0.000000 7.733033 8.378931 7.252123 5.568783 4.091004 5.297624 4.446425 3.421728 3.940346 2.244669 3.463411 3.785837 4.489440 1.085294 2.114968 7.069084 4.315893 4.938618 2.454150 2.869492 3.870463 4.264890 0.000000 7.252750 8.378684 7.732303 5.568256 5.295846 4.092543 4.446067 3.940122 3.421908 3.463412 2.244648 4.488424 3.786441 2.114971 1.085295 7.068869 4.938688 4.315987 4.264870 3.870545 2.869369 2.454155 2.468221 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2981,1.4578,-1.0485;3.8623,-.0005,.9855;2.2975,-1.4578,-1.0488;1.0208,0,1.291;-.735,-2.2915,.2441;-.7343,2.2919,.2437;-.3726,.0001,.2967;-2.2737,-.7728,-.9011;-2.2738,.7735,-.9008;-3.5653,-1.4091,-.3327;-3.5651,1.4094,-.3314;-1.0704,-1.1779,-.0715;-1.0701,1.1783,-.0716;-4.0459,-.6679,.8886;-4.0457,.6671,.8892;2.3493,-.0001,.0074;-2.0907,-1.1669,-1.9041;-2.0914,1.168,-1.9037;-3.3849,-2.4646,-.1233;-4.3292,-1.3662,-1.1182;-4.3292,1.3674,-1.1168;-3.3845,2.4646,-.121;-4.3901,-1.2349,1.7476;-4.3898,1.2334,1.7488; 0.7554624 0.2310044 0.2098983 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= 441 441 441 441 441 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.94D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 439 438 438 439 439 MxSgAt= 24 MxSgA2= 24. 1 -1.79729529e+00 -4.71142410e-04 -1.05635541e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002621620 0.015317557 0.011226794 -0.016078153 0.000017024 -0.006759935 0.002603292 -0.015371036 0.011113395 -0.005571179 0.000034696 -0.019142408 -0.002801465 -0.014379505 -0.002357598 -0.002787099 0.014377040 -0.002290635 -0.001913824 0.000002902 0.001102657 0.001417516 -0.002491611 0.005064192 0.001426270 0.002484096 0.005074685 0.002921415 -0.004577344 -0.000107329 0.002927348 0.004574606 -0.000123124 0.006184216 0.001620185 0.003980518 0.006181482 -0.001649702 0.003980126 0.001798142 -0.003004543 -0.003707110 0.001803205 0.003001819 -0.003711175 0.000814637 0.000025496 -0.002123251 -0.000931450 -0.000727231 -0.000142593 -0.000930281 0.000732468 -0.000139978 -0.001278070 -0.000960325 -0.000164114 0.001322000 0.000701320 0.000842131 0.001322240 -0.000696662 0.000840906 -0.001279700 0.000963488 -0.000157838 0.000113530 -0.000978133 -0.001149918 0.000114307 0.000983398 -0.001148396 0.019142408 0.005523386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2332.03685629405 -2332.03685738201 -0.000001087962 -2332.03685738066 0.000000001352 -2332.03685739616 -0.000000015503 -2332.03685739695 -0.000000000785 -2332.03685739709 -0.000000000140 -2332.03685739703 0.000000000056 -2332.03685739694 0.000000000092 -2332.03685739699 -0.000000000053 -2332.03685740 9 2.325987895484e+03 -8.893085846103e+03 2.547588485747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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) PT10875.600S 2023-02-28T07:57:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.096609 0.172325 -0.096301 -0.180689 -0.292870 -0.293277 -0.035253 0.193853 0.189474 -0.666830 -0.663622 -0.026861 -0.023877 0.024922 0.022367 0.256545 0.217296 0.217248 0.194294 0.189330 0.189356 0.194223 0.157462 0.157495 -0.00000 -101.59302 -101.58536 -101.58536 -88.92816 -19.13907 -19.13906 -14.40625 -10.39621 -10.31408 -10.31407 -10.20554 -10.20535 -10.18198 -10.18196 -10.17257 -10.17173 -9.50736 -9.50000 -9.49999 -8.01131 -7.27280 -7.26546 -7.26546 -7.26173 -7.26138 -7.25431 -7.25430 -7.25400 -7.25399 -5.97692 -5.97213 -5.96275 -1.09862 -1.08192 -0.98877 -0.95956 -0.86676 -0.86154 -0.85484 -0.80511 -0.76694 -0.75507 -0.68091 -0.66145 -0.62763 -0.62190 -0.56292 -0.52982 -0.52639 -0.52347 -0.50075 -0.49636 -0.49208 -0.47718 -0.46180 -0.45031 -0.45004 -0.42854 -0.41844 -0.40473 -0.39850 -0.39388 -0.38287 -0.37330 -0.37041 -0.35696 -0.35204 -0.34306 -0.34285 -0.32518 -0.32421 -0.31404 -0.31082 -0.29398 -0.28119 -0.25820 -0.07682 -0.04557 -0.04334 -0.03187 -0.02365 -0.00453 -0.00266 -0.00014 0.01549 0.02133 0.02550 0.02650 0.03808 0.04268 0.04369 0.05093 0.05358 0.06296 0.06843 0.07280 0.07343 0.07937 0.08712 0.08784 0.09586 0.10069 0.10327 0.10671 0.11363 0.11441 0.11755 0.11890 0.12939 0.13005 0.13931 0.14165 0.14200 0.14741 0.14911 0.15454 0.15570 0.15902 0.16434 0.16792 0.16872 0.17054 0.17759 0.18464 0.18730 0.19034 0.19394 0.19805 0.20309 0.20534 0.20841 0.21584 0.21685 0.22608 0.22889 0.23201 0.23792 0.24018 0.24388 0.24518 0.24528 0.25293 0.25923 0.26652 0.27197 0.27678 0.28072 0.28429 0.30014 0.30589 0.30940 0.31021 0.31898 0.32427 0.33580 0.34383 0.34439 0.35007 0.35053 0.35619 0.37503 0.37752 0.38167 0.38440 0.39390 0.39672 0.39946 0.41456 0.42228 0.42433 0.43414 0.43948 0.44893 0.44908 0.45685 0.45820 0.46747 0.47277 0.47281 0.48518 0.49846 0.50903 0.51473 0.52892 0.53612 0.53665 0.55805 0.55962 0.58451 0.59224 0.59481 0.60097 0.62070 0.62592 0.62913 0.64366 0.64899 0.66763 0.67763 0.67913 0.68594 0.68628 0.69955 0.70317 0.70994 0.71795 0.72878 0.73205 0.75207 0.75529 0.76440 0.77540 0.78492 0.79153 0.80248 0.81834 0.82719 0.82836 0.83311 0.83620 0.83813 0.84564 0.85256 0.86112 0.87427 0.88028 0.88635 0.88881 0.90362 0.90915 0.91732 0.92235 0.92514 0.94421 0.96617 0.97612 0.98569 1.00108 1.02826 1.04426 1.05598 1.07718 1.07733 1.10804 1.12015 1.12356 1.14560 1.16871 1.17476 1.19846 1.20738 1.21252 1.21465 1.24086 1.24696 1.26107 1.26274 1.27452 1.27677 1.31804 1.32720 1.33924 1.37740 1.38332 1.38877 1.39934 1.42218 1.44601 1.44869 1.46911 1.49841 1.51050 1.53704 1.56308 1.57141 1.58040 1.58391 1.60114 1.61617 1.63172 1.64146 1.64701 1.67839 1.68223 1.70547 1.71784 1.72703 1.73444 1.74541 1.77255 1.77432 1.78699 1.80360 1.80819 1.82329 1.83020 1.84892 1.85222 1.86464 1.89273 1.89492 1.90049 1.91618 1.93038 1.94962 1.98392 2.01936 2.03839 2.07729 2.09087 2.11042 2.11736 2.15219 2.17887 2.20621 2.23827 2.24733 2.25624 2.26803 2.26891 2.27016 2.29434 2.30464 2.30895 2.31182 2.33817 2.36091 2.38412 2.40148 2.41982 2.43921 2.47184 2.49860 2.51596 2.54030 2.55489 2.56693 2.56960 2.58446 2.61915 2.64376 2.64978 2.68502 2.69164 2.72748 2.73558 2.75427 2.75757 2.78685 2.82031 2.82934 2.84279 2.86333 2.87269 2.88791 2.89097 2.91796 2.93740 2.95233 2.98278 2.98423 2.99346 2.99974 3.00182 3.08247 3.12285 3.12355 3.20882 3.21056 3.31067 3.34185 3.35692 3.37352 3.39267 3.44497 3.46743 3.52026 3.54430 3.58059 3.76029 3.82998 3.83865 3.86236 3.92158 3.98893 4.04336 4.07733 4.12283 4.14185 4.26657 4.32523 4.36306 4.49561 4.91891 5.08307 5.11137 5.22792 5.25775 5.70106 5.81010 7.98348 9.72136 9.77053 9.77853 17.31737 17.41069 17.43783 23.29815 23.71379 23.82323 23.85805 23.86683 23.88378 23.90421 23.99402 24.27807 25.85114 25.88660 25.88847 25.92553 25.97812 26.03035 26.35554 26.43484 26.69378 35.45259 49.97755 50.05200 189.17076 215.71102 215.77792 215.78156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.116339 0.168069 -0.116402 -0.148469 -0.296726 -0.296783 -0.024179 0.220784 0.220028 -0.652114 -0.651171 -0.051021 -0.050623 0.000970 0.000342 0.269238 0.219814 0.219793 0.192436 0.190552 0.190551 0.192415 0.159414 0.159423 -0.00000 -1.82521339e+00 2.07470245e-04 -1.02507926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6392 0.0005 -2.6055 5.3208 -107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031 11.8664 -16.2855 4.4190 -0.0053 5.9488 0.0031 -4.8834 -0.0100 -7.2517 4.3527 0.0062 -1.3425 -4.0710 0.0035 -14.6575 -0.0060 -4945.0577 -1285.9201 -654.2486 -0.0271 72.8618 -0.0002 0.0108 11.9425 0.0030 -989.0709 -886.8314 -294.9945 -0.0126 -11.9808 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2332.0368574 3.455E-9 1.222E-5 10.4200523,-12.1078007,1.6877484,-0.0114593,2.8570143,-0.0225075 C01 [X(C9H8Cl3N1O2S1)] 2.0025234 -0.0015728 0.6099911 -0.000001470 0.000004162 0.000002999 -0.000001643 0.000003045 0.000003679 0.000003008 -0.000004977 0.000002474 0.000026204 -0.000004625 -0.000013688 -0.000001148 0.000000482 0.000003638 0.000003725 -0.000001592 -0.000005288 -0.000010297 0.000003460 -0.000011211 0.000031673 -0.000032346 -0.000011628 0.000040031 0.000033452 -0.000023775 -0.000027244 0.000018085 0.000015003 -0.000028198 -0.000018114 0.000020597 -0.000004564 0.000008980 -0.000000299 -0.000009456 -0.000006171 0.000016589 -0.000000371 0.000002246 -0.000000069 -0.000001442 -0.000002719 -0.000001552 -0.000015929 -0.000002695 0.000011342 -0.000005098 0.000004423 -0.000000071 -0.000009252 -0.000004750 0.000000661 0.000002732 0.000000017 -0.000003511 0.000002329 -0.000001246 -0.000001683 0.000002573 0.000001521 -0.000002077 0.000002726 0.000000030 -0.000004087 0.000000603 0.000002047 0.000001153 0.000000509 -0.000002717 0.000000805 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; Gaussian 16 GINC-VELLON APULGAR Optimization captan CONF2 octanol EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; Optimization captan CONF2 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 18 19 20 21 22 23 24 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/M/captan/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8008 1.8016 1.8008 1.7118 1.8473 1.2051 1.2051 1.4179 1.4179 1.5463 1.5479 1.5166 1.0931 1.548 1.5166 1.093 1.5073 1.091 1.0965 1.5073 1.0965 1.091 1.3351 1.0853 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.4739 123.4669 123.4637 112.3818 114.2651 105.486 111.1418 110.5706 109.1761 105.83 114.2626 105.4869 111.1469 110.5675 109.1712 105.8354 111.1883 109.281 107.5875 111.8928 109.8196 106.889 111.196 107.5845 109.28 109.8154 111.8943 106.8873 124.2466 127.6551 108.0979 124.2465 127.6537 108.0994 119.4777 119.0517 121.4698 119.4788 119.0504 121.47 110.0211 108.0986 112.7619 110.0193 103.1038 112.7617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 24 95.1193 -95.1127 61.3983 -179.9897 -61.3798 -2.1596 177.6268 -172.9375 6.8488 2.1792 -177.6095 172.9575 -6.8312 0.0315 121.6831 -124.0633 -121.625 0.0266 114.2802 124.1305 -114.2178 0.0358 -41.1109 -165.1164 79.1771 77.7052 -46.3004 -162.0069 -166.2553 69.7392 -45.9673 175.8117 -3.9653 51.7932 -127.9838 -66.3113 113.9118 41.0667 -79.2189 165.0788 -77.7465 161.9679 46.2657 166.2121 45.9265 -69.7757 -175.8585 3.9209 -51.8443 127.9351 66.2558 -113.9648 43.4949 -136.8308 166.0043 -14.3213 -75.4641 104.2103 -43.492 136.8414 75.4653 -104.2012 -166.007 14.3264 0.0073 179.6655 -179.6589 -0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00284 0.00420 0.00668 0.00891 0.00903 0.01373 0.01670 0.01880 0.03140 0.03143 0.03532 0.03815 0.04130 0.04166 0.04222 0.04579 0.04750 0.04779 0.05188 0.05930 0.07552 0.07638 0.08690 0.09225 0.09809 0.09811 0.10246 0.11148 0.11175 0.11684 0.14966 0.16188 0.16240 0.17774 0.17829 0.19433 0.20385 0.20649 0.21194 0.22058 0.22416 0.22491 0.24643 0.24665 0.24896 0.25797 0.26279 0.27657 0.29481 0.30637 0.31714 0.32218 0.32538 0.32705 0.32969 0.33307 0.33681 0.34058 0.34139 0.35332 0.35365 0.39931 0.55728 0.83735 0.85799 Angle between quadratic step and forces= 76.47 degrees. 1 2 0.00028358 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.40303 3.40462 3.40304 3.23475 3.49082 2.27728 2.27729 2.67941 2.67939 2.92208 2.92514 2.86604 2.06557 2.92524 2.86602 2.06555 2.84837 2.06177 2.07209 2.84836 2.07209 2.06177 2.52291 2.05091 2.05091 1.75360 2.15490 2.15485 1.96143 1.99430 1.84108 1.93979 1.92982 1.90548 1.84708 1.99426 1.84109 1.93988 1.92977 1.90540 1.84718 1.94060 1.90731 1.87776 1.95290 1.91671 1.86557 1.94074 1.87770 1.90730 1.91664 1.95292 1.86553 2.16851 2.22800 1.88666 2.16851 2.22798 1.88669 2.08528 2.07784 2.12005 2.08530 2.07782 2.12005 1.92023 1.88668 1.96807 1.92020 1.79950 1.96806 1.66014 -1.66003 1.07160 -3.14141 -1.07128 -0.03769 3.10017 -3.01833 0.11953 0.03803 -3.09987 3.01868 -0.11923 0.00055 2.12377 -2.16531 -2.12276 0.00046 1.99457 2.16649 -1.99348 0.00062 -0.71752 -2.88182 1.38190 1.35621 -0.80809 -2.82755 -2.90170 1.21718 -0.80228 3.06849 -0.06921 0.90396 -2.23374 -1.15735 1.98814 0.71675 -1.38263 2.88117 -1.35693 2.82687 0.80749 2.90095 0.80157 -1.21782 -3.06931 0.06843 -0.90485 2.23289 1.15638 -1.98906 0.75913 -2.38815 2.89732 -0.24995 -1.31710 1.81881 -0.75908 2.38833 1.31712 -1.81865 -2.89737 0.25004 0.00013 3.13575 -3.13564 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00006 0.00018 0.00000 -0.00000 -0.00002 -0.00001 0.00009 -0.00012 0.00002 -0.00001 -0.00021 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00007 -0.00003 0.00004 -0.00003 -0.00012 0.00005 0.00015 -0.00011 0.00008 0.00004 0.00004 -0.00005 -0.00007 -0.00005 -0.00003 0.00008 0.00006 -0.00001 -0.00007 -0.00003 -0.00001 -0.00004 0.00005 -0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00003 -0.00011 -0.00003 -0.00022 -0.00022 -0.00018 -0.00012 -0.00012 -0.00019 -0.00020 -0.00018 -0.00012 -0.00010 -0.00004 -0.00044 -0.00037 -0.00057 -0.00044 -0.00037 -0.00057 -0.00037 -0.00030 -0.00051 0.00038 0.00036 0.00038 0.00037 0.00034 0.00036 0.00038 0.00035 0.00037 0.00034 0.00035 0.00035 0.00036 0.00028 0.00028 0.00023 0.00021 0.00017 0.00020 0.00018 0.00014 0.00023 0.00020 0.00016 0.00032 0.00026 0.00038 0.00032 0.00052 0.00046 -0.00011 -0.00023 -0.00003 -0.00015 -0.00017 -0.00029 0.00006 0.00008 0.00014 0.00016 0.00005 0.00008 -0.00009 -0.00012 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00006 0.00018 0.00000 -0.00000 -0.00002 -0.00001 0.00009 -0.00012 0.00002 -0.00001 -0.00021 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00007 -0.00003 0.00004 -0.00003 -0.00012 0.00005 0.00015 -0.00011 0.00008 0.00004 0.00004 -0.00005 -0.00007 -0.00005 -0.00003 0.00008 0.00006 -0.00001 -0.00007 -0.00003 -0.00001 -0.00004 0.00005 -0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00003 -0.00011 -0.00003 -0.00022 -0.00022 -0.00018 -0.00012 -0.00012 -0.00019 -0.00020 -0.00018 -0.00012 -0.00010 -0.00004 -0.00044 -0.00037 -0.00057 -0.00044 -0.00037 -0.00057 -0.00037 -0.00030 -0.00051 0.00038 0.00036 0.00038 0.00037 0.00034 0.00036 0.00038 0.00035 0.00037 0.00034 0.00035 0.00035 0.00036 0.00028 0.00028 0.00023 0.00021 0.00017 0.00020 0.00018 0.00014 0.00023 0.00020 0.00016 0.00032 0.00026 0.00038 0.00032 0.00052 0.00046 -0.00011 -0.00023 -0.00003 -0.00015 -0.00017 -0.00029 0.00006 0.00008 0.00014 0.00016 0.00005 0.00008 -0.00009 -0.00012 0.00003 0.00001 3.40305 3.40459 3.40306 3.23469 3.49100 2.27728 2.27729 2.67939 2.67938 2.92217 2.92502 2.86606 2.06556 2.92503 2.86605 2.06556 2.84838 2.06177 2.07210 2.84837 2.07210 2.06177 2.52289 2.05090 2.05090 1.75361 2.15490 2.15488 1.96142 1.99430 1.84106 1.93975 1.92983 1.90555 1.84705 1.99430 1.84106 1.93976 1.92982 1.90554 1.84706 1.94068 1.90735 1.87780 1.95285 1.91665 1.86552 1.94071 1.87779 1.90735 1.91663 1.95286 1.86551 2.16850 2.22797 1.88671 2.16851 2.22795 1.88672 2.08530 2.07783 2.12003 2.08530 2.07783 2.12004 1.92022 1.88669 1.96803 1.92022 1.79955 1.96803 1.66003 -1.66006 1.07138 3.14155 -1.07146 -0.03781 3.10005 -3.01852 0.11934 0.03786 -3.09999 3.01857 -0.11927 0.00011 2.12340 -2.16588 -2.12319 0.00010 1.99400 2.16612 -1.99378 0.00012 -0.71713 -2.88146 1.38228 1.35658 -0.80775 -2.82720 -2.90132 1.21753 -0.80191 3.06884 -0.06886 0.90431 -2.23338 -1.15707 1.98842 0.71698 -1.38242 2.88134 -1.35673 2.82706 0.80763 2.90117 0.80177 -1.21765 -3.06899 0.06869 -0.90447 2.23321 1.15690 -1.98860 0.75902 -2.38838 2.89729 -0.25011 -1.31726 1.81852 -0.75902 2.38842 1.31725 -1.81849 -2.89732 0.25012 0.00003 3.13564 -3.13561 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001437 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.646997e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8008 1.8016 1.8008 1.7118 1.8473 1.2051 1.2051 1.4179 1.4179 1.5463 1.5479 1.5166 1.0931 1.548 1.5166 1.093 1.5073 1.091 1.0965 1.5073 1.0965 1.091 1.3351 1.0853 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.4739 123.4669 123.4637 112.3818 114.2651 105.486 111.1418 110.5706 109.1761 105.83 114.2626 105.4869 111.1469 110.5675 109.1712 105.8354 111.1883 109.281 107.5875 111.8928 109.8196 106.889 111.196 107.5845 109.28 109.8154 111.8943 106.8873 124.2466 127.6551 108.0979 124.2465 127.6537 108.0994 119.4777 119.0517 121.4698 119.4788 119.0504 121.47 110.0211 108.0986 112.7619 110.0193 103.1038 112.7617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 95.1193 -95.1127 61.3983 180.0103 -61.3798 -2.1596 177.6268 -172.9375 6.8488 2.1792 -177.6095 172.9575 -6.8312 0.0315 121.6831 -124.0633 -121.625 0.0266 114.2802 124.1305 -114.2178 0.0358 -41.1109 -165.1164 79.1771 77.7052 -46.3004 -162.0069 -166.2553 69.7392 -45.9673 175.8117 -3.9653 51.7932 -127.9838 -66.3113 113.9118 41.0667 -79.2189 165.0788 -77.7465 161.9679 46.2657 166.2121 45.9265 -69.7757 -175.8585 3.9209 -51.8443 127.9351 66.2558 -113.9648 43.4949 -136.8308 166.0043 -14.3213 -75.4641 104.2103 -43.492 136.8414 75.4653 -104.2012 -166.007 14.3264 0.0073 179.6655 -179.6589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 705 448 76 76 1687.5059484253 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0299542642 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.951341 0.000000 2.915592 2.951313 0.000000 3.037992 2.857866 3.037993 0.000000 4.992798 5.189798 3.400451 3.070852 0.000000 3.400006 5.189760 4.992154 3.070776 4.583380 0.000000 3.326656 4.290530 3.326417 1.711758 2.320721 2.320713 0.000000 5.089086 6.465808 4.624629 4.031950 2.446535 3.615637 2.376261 0.000000 4.625123 6.465950 5.088900 4.031923 3.615613 2.446510 2.376264 1.546298 0.000000 6.565861 7.674063 5.906574 5.065039 3.020227 4.695130 3.546212 1.547918 2.598919 0.000000 5.907064 7.673911 6.565500 5.064531 4.694412 3.020480 3.545849 2.598926 1.547969 2.818519 0.000000 4.387290 5.180308 3.518010 2.759953 1.205086 3.500248 1.417881 1.516644 2.437949 2.519127 3.603508 0.000000 3.518101 5.180348 4.386871 2.759904 3.500228 1.205089 1.417871 2.437951 1.516630 3.603986 2.519109 2.356216 0.000000 6.965390 7.936916 6.679518 5.126378 3.743415 4.488122 3.780198 2.520825 2.901705 1.507295 2.456592 3.167846 3.631210 0.000000 6.680082 7.936769 6.964754 5.126062 4.486707 3.744651 3.779965 2.901518 2.520977 2.456586 1.507286 3.630383 3.168395 1.335064 0.000000 1.800807 1.801650 1.800812 1.847262 3.849636 3.849279 2.737179 4.774372 4.774481 6.089595 6.089463 3.617726 3.617615 6.490046 6.489914 0.000000 5.184819 6.719254 4.480253 4.609961 2.778049 4.291341 3.026118 1.093052 2.192036 2.168486 3.359231 2.097475 3.146322 3.445405 3.871486 4.972775 0.000000 4.481379 6.720068 5.185372 4.610424 4.291983 2.777779 3.026566 2.192092 1.093041 3.358843 2.168461 3.146832 2.097525 3.871371 3.445391 4.973547 2.334863 0.000000 6.966891 7.734580 5.844693 5.242633 2.680848 5.457510 3.914774 2.168347 3.510560 1.091039 3.883739 2.648598 4.316418 2.165338 3.356998 6.242754 2.555452 4.247186 0.000000 7.204184 8.566860 6.627688 6.024388 3.953477 5.306561 4.418544 2.150369 2.974919 1.096503 2.984427 3.427881 4.265114 2.143600 2.871336 6.909045 2.380789 3.470857 1.757213 0.000000 6.628199 8.566859 7.204112 6.024077 5.306379 3.953334 4.418387 2.975235 2.150373 2.984517 1.096502 4.265048 3.427751 2.871292 2.143539 6.909081 3.471772 2.380473 4.069721 2.733618 0.000000 5.845141 7.734215 6.966460 5.241684 5.456567 2.680836 3.914111 3.510495 2.168381 3.883729 1.091040 4.315746 2.648316 3.357019 2.165350 6.242427 4.247483 2.555659 4.929193 4.069638 1.757193 0.000000 7.733033 8.378931 7.252123 5.568783 4.091004 5.297624 4.446425 3.421728 3.940346 2.244669 3.463411 3.785837 4.489440 1.085294 2.114968 7.069084 4.315893 4.938618 2.454150 2.869492 3.870463 4.264890 0.000000 7.252750 8.378684 7.732303 5.568256 5.295846 4.092543 4.446067 3.940122 3.421908 3.463412 2.244648 4.488424 3.786441 2.114971 1.085295 7.068869 4.938688 4.315987 4.264870 3.870545 2.869369 2.454155 2.468221 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2981,1.4578,-1.0485;3.8623,-.0005,.9855;2.2975,-1.4578,-1.0488;1.0208,0,1.291;-.735,-2.2915,.2441;-.7343,2.2919,.2437;-.3726,.0001,.2967;-2.2737,-.7728,-.9011;-2.2738,.7735,-.9008;-3.5653,-1.4091,-.3327;-3.5651,1.4094,-.3314;-1.0704,-1.1779,-.0715;-1.0701,1.1783,-.0716;-4.0459,-.6679,.8886;-4.0457,.6671,.8892;2.3493,-.0001,.0074;-2.0907,-1.1669,-1.9041;-2.0914,1.168,-1.9037;-3.3849,-2.4646,-.1233;-4.3292,-1.3662,-1.1182;-4.3292,1.3674,-1.1168;-3.3845,2.4646,-.121;-4.3901,-1.2349,1.7476;-4.3898,1.2334,1.7488; 0.7554624 0.2310044 0.2098983 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= 432 RedAO= T EigKep= 1.94D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 439 439 439 439 439 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.03685739709 -2332.03685740 1 2.325987895684e+03 -8.893085847696e+03 2.547588487139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 7384 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419063096. 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= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.61D-14 1.33D-09 XBig12= 1.78D+02 5.51D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.61D-14 1.33D-09 XBig12= 4.18D+01 1.10D+00. 72 vectors produced by pass 2 Test12= 3.61D-14 1.33D-09 XBig12= 5.98D-01 9.49D-02. 72 vectors produced by pass 3 Test12= 3.61D-14 1.33D-09 XBig12= 3.63D-03 8.29D-03. 72 vectors produced by pass 4 Test12= 3.61D-14 1.33D-09 XBig12= 1.63D-05 6.24D-04. 72 vectors produced by pass 5 Test12= 3.61D-14 1.33D-09 XBig12= 4.57D-08 3.61D-05. 37 vectors produced by pass 6 Test12= 3.61D-14 1.33D-09 XBig12= 9.48D-11 1.15D-06. 4 vectors produced by pass 7 Test12= 3.61D-14 1.33D-09 XBig12= 1.37D-13 4.54D-08. 2 vectors produced by pass 8 Test12= 3.61D-14 1.33D-09 XBig12= 1.85D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.558 0.007 239.889 11.637 0.002 188.567 247.681 0.010 289.760 16.967 0.002 227.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8816.600S 2023-02-28T08:15:44.000 -101.59302 -101.58536 -101.58536 -88.92816 -19.13907 -19.13906 -14.40625 -10.39621 -10.31408 -10.31407 -10.20554 -10.20535 -10.18198 -10.18196 -10.17257 -10.17173 -9.50736 -9.50000 -9.49999 -8.01131 -7.27280 -7.26546 -7.26546 -7.26173 -7.26138 -7.25431 -7.25430 -7.25400 -7.25399 -5.97692 -5.97213 -5.96275 -1.09862 -1.08192 -0.98877 -0.95956 -0.86676 -0.86154 -0.85484 -0.80511 -0.76694 -0.75507 -0.68091 -0.66145 -0.62763 -0.62190 -0.56292 -0.52982 -0.52639 -0.52347 -0.50075 -0.49636 -0.49208 -0.47718 -0.46180 -0.45031 -0.45004 -0.42854 -0.41844 -0.40473 -0.39850 -0.39388 -0.38287 -0.37330 -0.37041 -0.35696 -0.35204 -0.34306 -0.34285 -0.32518 -0.32421 -0.31404 -0.31082 -0.29398 -0.28119 -0.25820 -0.07682 -0.04557 -0.04334 -0.03187 -0.02365 -0.00453 -0.00266 -0.00014 0.01549 0.02133 0.02550 0.02650 0.03808 0.04268 0.04369 0.05093 0.05358 0.06296 0.06843 0.07280 0.07343 0.07937 0.08712 0.08784 0.09586 0.10069 0.10327 0.10671 0.11363 0.11441 0.11755 0.11890 0.12939 0.13005 0.13931 0.14165 0.14200 0.14741 0.14911 0.15454 0.15570 0.15902 0.16434 0.16792 0.16872 0.17054 0.17759 0.18464 0.18730 0.19034 0.19394 0.19805 0.20309 0.20534 0.20841 0.21584 0.21685 0.22608 0.22889 0.23201 0.23792 0.24018 0.24388 0.24518 0.24528 0.25293 0.25923 0.26652 0.27197 0.27678 0.28072 0.28429 0.30014 0.30589 0.30940 0.31021 0.31898 0.32427 0.33580 0.34383 0.34439 0.35007 0.35053 0.35619 0.37503 0.37752 0.38167 0.38440 0.39390 0.39672 0.39946 0.41456 0.42228 0.42433 0.43414 0.43948 0.44893 0.44908 0.45685 0.45820 0.46747 0.47277 0.47281 0.48518 0.49846 0.50903 0.51473 0.52892 0.53612 0.53665 0.55805 0.55962 0.58451 0.59224 0.59481 0.60097 0.62070 0.62592 0.62913 0.64366 0.64899 0.66763 0.67763 0.67913 0.68594 0.68628 0.69955 0.70317 0.70994 0.71795 0.72878 0.73205 0.75207 0.75529 0.76440 0.77540 0.78492 0.79153 0.80248 0.81834 0.82719 0.82836 0.83311 0.83620 0.83813 0.84564 0.85256 0.86112 0.87427 0.88028 0.88635 0.88881 0.90362 0.90915 0.91732 0.92235 0.92514 0.94421 0.96617 0.97612 0.98569 1.00108 1.02826 1.04426 1.05598 1.07718 1.07733 1.10804 1.12015 1.12356 1.14560 1.16871 1.17476 1.19846 1.20738 1.21252 1.21465 1.24086 1.24696 1.26107 1.26274 1.27452 1.27677 1.31804 1.32720 1.33924 1.37740 1.38332 1.38877 1.39934 1.42218 1.44601 1.44869 1.46911 1.49841 1.51050 1.53704 1.56308 1.57141 1.58040 1.58391 1.60114 1.61617 1.63172 1.64146 1.64701 1.67839 1.68223 1.70547 1.71784 1.72703 1.73444 1.74541 1.77255 1.77432 1.78699 1.80360 1.80819 1.82329 1.83020 1.84892 1.85222 1.86464 1.89273 1.89492 1.90049 1.91618 1.93038 1.94962 1.98392 2.01936 2.03839 2.07729 2.09087 2.11042 2.11736 2.15219 2.17887 2.20621 2.23827 2.24733 2.25624 2.26803 2.26891 2.27016 2.29434 2.30464 2.30895 2.31182 2.33817 2.36091 2.38412 2.40148 2.41982 2.43921 2.47184 2.49860 2.51596 2.54030 2.55489 2.56693 2.56960 2.58446 2.61915 2.64376 2.64978 2.68502 2.69164 2.72748 2.73558 2.75427 2.75757 2.78685 2.82031 2.82934 2.84279 2.86333 2.87269 2.88791 2.89097 2.91796 2.93740 2.95233 2.98278 2.98423 2.99346 2.99974 3.00182 3.08247 3.12285 3.12355 3.20882 3.21056 3.31067 3.34185 3.35692 3.37352 3.39267 3.44497 3.46743 3.52026 3.54430 3.58059 3.76029 3.82998 3.83865 3.86236 3.92158 3.98893 4.04336 4.07733 4.12283 4.14185 4.26657 4.32523 4.36306 4.49561 4.91891 5.08307 5.11137 5.22792 5.25775 5.70106 5.81010 7.98348 9.72136 9.77053 9.77853 17.31737 17.41069 17.43783 23.29815 23.71379 23.82323 23.85805 23.86683 23.88378 23.90421 23.99402 24.27807 25.85114 25.88660 25.88847 25.92553 25.97812 26.03035 26.35554 26.43484 26.69378 35.45259 49.97755 50.05200 189.17076 215.71102 215.77792 215.78156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.116339 0.168069 -0.116402 -0.148469 -0.296726 -0.296783 -0.024179 0.220784 0.220028 -0.652114 -0.651171 -0.051021 -0.050623 0.000970 0.000342 0.269238 0.219814 0.219793 0.192436 0.190552 0.190551 0.192415 0.159414 0.159423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O O N C C C C C C C C C -0.116339 0.168069 -0.116402 -0.148469 -0.296726 -0.296783 -0.024179 0.440597 0.439821 -0.269126 -0.268205 -0.051021 -0.050623 0.160384 0.159765 0.269238 0.00000 -1.82521337e+00 2.07721606e-04 -1.02507936e+00 2.39557660e+02 6.72733411e-03 2.39888883e+02 1.16368185e+01 1.82414179e-03 1.88567330e+02 -28.5550 -1.2338 -0.0036 -0.0020 -0.0013 6.1176 16.6444 30.7934 41.9082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3947 29.5081 41.1987 75.4674 88.7040 130.9604 156.9329 171.8359 221.6620 236.8144 266.6197 282.4798 287.4475 312.1026 334.5667 388.6692 401.8378 437.3081 482.9972 490.6953 497.4950 559.9698 624.1074 650.4040 689.8471 690.8414 708.2513 720.2599 746.9839 770.5604 829.6045 886.8790 894.1405 909.9442 937.9715 975.4121 992.5073 1004.2576 1058.0750 1068.4347 1097.7515 1126.5066 1169.3020 1208.8089 1212.7148 1226.4489 1256.3485 1277.0939 1287.1970 1331.6664 1342.7634 1371.5197 1403.2148 1472.2258 1476.9981 1687.5590 1753.0138 1821.8706 3017.1700 3022.5540 3063.8894 3075.1556 3096.3172 3097.2389 3153.9715 3175.4015 6.1729 8.6516 7.6117 10.6019 7.6083 5.4812 14.9105 19.7365 4.7570 7.9210 6.8753 26.2634 3.8267 27.7912 15.4177 3.1768 12.7435 13.4820 5.1588 2.9483 6.7003 4.5727 7.9015 5.3679 10.6023 1.5610 3.7152 12.7172 8.8153 4.1591 3.8884 3.5407 3.0859 2.8567 2.7186 2.2721 1.6672 2.5990 2.0013 3.7786 1.9750 3.2405 1.1101 1.3004 1.1518 1.5527 4.5019 1.5405 1.4258 1.6236 1.3306 1.5246 1.6309 1.0892 1.0896 6.2364 12.9264 12.8145 1.0704 1.0704 1.0846 1.0842 1.0935 1.0931 1.0860 1.0995 0.0001 0.0044 0.0076 0.0356 0.0353 0.0554 0.2164 0.3434 0.1377 0.2617 0.2880 1.2347 0.1863 1.5950 1.0168 0.2827 1.2124 1.5191 0.7091 0.4183 0.9771 0.8448 1.8133 1.3379 2.9727 0.4389 1.0980 3.8870 2.8981 1.4550 1.5767 1.6408 1.4536 1.3936 1.4092 1.2737 0.9676 1.5444 1.3201 2.5414 1.4023 2.4229 0.8943 1.1195 0.9980 1.3760 4.1867 1.4804 1.3919 1.6964 1.4135 1.6897 1.8921 1.3909 1.4005 10.4641 23.4045 25.0603 5.7412 5.7616 5.9986 6.0406 6.1767 6.1779 6.3647 6.5322 0.3071 0.2502 2.6215 0.5024 0.8202 10.3614 0.1933 0.1618 2.1439 0.2268 1.7564 0.0110 1.5169 3.4647 20.2971 5.0299 31.6197 10.6520 29.3263 1.4819 13.3809 37.7301 5.8231 0.1041 264.1876 105.0604 0.0442 159.5792 149.0712 2.9337 7.3110 69.1942 8.0434 7.1410 2.9723 0.0063 0.1452 0.1449 0.0013 162.2344 1.9748 289.4352 7.8804 141.6910 19.4316 9.9907 444.7277 9.1255 3.3677 23.2272 0.9286 6.2738 2.1577 14.8969 12.1796 4.4253 1173.8196 28.3814 54.0283 10.0846 9.2732 9.1162 35.0783 0.0901 6.2668 27.3460 -0.08 -0.12 -0.12 0.00 0.12 -0.00 0.08 -0.12 0.12 0.00 0.00 0.00 -0.05 0.05 -0.05 0.05 0.05 0.06 0.00 0.04 0.00 0.01 0.11 -0.07 -0.01 0.11 0.07 -0.00 0.04 -0.20 0.00 0.04 0.20 -0.02 0.06 -0.04 0.02 0.06 0.04 -0.01 -0.13 -0.10 0.01 -0.13 0.10 0.00 -0.03 -0.00 0.08 0.21 -0.09 -0.08 0.21 0.10 -0.02 0.01 -0.35 0.01 0.17 -0.21 -0.01 0.17 0.21 0.02 0.01 0.35 -0.02 -0.25 -0.18 0.02 -0.25 0.18 -0.17 -0.04 -0.02 -0.00 0.16 0.00 0.17 -0.04 0.02 -0.00 -0.14 -0.00 0.04 -0.09 -0.22 -0.04 -0.09 0.21 -0.00 -0.09 -0.00 -0.04 -0.01 0.01 0.04 -0.01 -0.01 -0.03 0.08 0.16 0.03 0.08 -0.15 0.01 -0.07 -0.09 -0.01 -0.07 0.09 -0.00 0.23 0.08 0.00 0.23 -0.08 0.00 -0.02 0.00 -0.18 -0.05 0.01 0.17 -0.05 -0.01 -0.04 0.10 0.27 -0.06 -0.01 0.18 0.06 -0.01 -0.18 0.04 0.10 -0.27 -0.00 0.33 0.14 0.01 0.33 -0.14 0.12 0.00 0.01 -0.07 -0.00 0.16 0.12 -0.00 0.01 -0.08 0.00 -0.09 -0.00 -0.00 -0.20 0.00 0.01 -0.20 -0.03 0.00 -0.16 -0.12 0.00 -0.03 -0.12 -0.00 -0.02 -0.06 0.01 0.13 -0.06 -0.01 0.14 -0.04 -0.00 -0.14 -0.04 0.00 -0.14 0.12 -0.00 0.21 0.12 -0.00 0.21 0.02 0.00 0.01 -0.24 -0.01 -0.04 -0.24 0.01 -0.04 -0.05 0.00 0.09 -0.16 0.04 0.24 -0.16 -0.04 0.24 -0.05 -0.00 0.10 0.25 -0.01 0.26 0.25 0.00 0.26 0.10 -0.08 -0.08 -0.00 -0.11 0.00 -0.10 -0.08 0.08 -0.00 0.15 0.00 0.28 0.09 -0.27 -0.28 0.09 0.27 0.00 0.12 -0.00 0.05 0.03 -0.02 -0.05 0.03 0.02 0.14 -0.06 0.10 -0.14 -0.06 -0.10 0.13 0.09 -0.12 -0.13 0.09 0.12 0.08 -0.02 0.05 -0.08 -0.02 -0.05 -0.00 -0.03 0.00 -0.03 0.05 -0.04 0.03 0.05 0.04 0.26 -0.02 0.17 0.10 -0.21 0.13 -0.10 -0.21 -0.13 -0.26 -0.02 -0.18 0.15 0.01 0.10 -0.15 0.01 -0.10 0.18 0.00 -0.06 0.04 -0.00 0.05 0.18 -0.00 -0.06 0.05 0.00 -0.10 -0.08 0.01 0.11 -0.08 -0.01 0.11 0.01 0.00 -0.05 -0.09 -0.00 0.10 -0.09 0.00 0.10 -0.10 -0.04 0.04 -0.10 0.04 0.04 -0.06 0.00 0.07 -0.06 -0.00 0.07 -0.30 0.00 -0.06 -0.30 -0.00 -0.06 0.10 -0.00 -0.06 -0.07 0.02 0.10 -0.07 -0.02 0.10 -0.05 -0.01 0.13 -0.03 -0.15 -0.04 -0.03 0.15 -0.04 -0.05 0.01 0.13 -0.47 0.01 -0.13 -0.47 -0.01 -0.13 0.04 -0.00 -0.04 -0.03 -0.00 0.03 0.04 0.00 -0.04 -0.01 -0.00 -0.05 -0.18 0.02 0.23 -0.18 -0.02 0.23 0.00 0.00 -0.06 0.02 -0.00 -0.07 0.02 0.00 -0.07 -0.02 0.06 -0.09 -0.02 -0.06 -0.09 -0.06 0.00 0.04 -0.06 -0.00 0.04 0.20 -0.00 0.03 0.20 0.00 0.03 0.01 -0.00 -0.03 0.07 -0.02 -0.06 0.07 0.02 -0.06 -0.13 0.02 -0.23 -0.06 0.26 -0.04 -0.06 -0.26 -0.04 -0.13 -0.02 -0.23 0.42 -0.02 0.10 0.42 0.02 0.10 0.28 0.06 -0.14 -0.00 0.19 0.00 -0.28 0.06 0.14 -0.00 0.07 -0.00 -0.10 -0.24 -0.17 0.10 -0.24 0.17 0.00 -0.22 -0.00 -0.05 -0.06 -0.02 0.05 -0.06 0.02 -0.13 0.05 -0.07 0.13 0.05 0.07 -0.05 -0.19 -0.06 0.05 -0.19 0.06 -0.07 0.04 -0.04 0.07 0.04 0.04 0.00 0.13 -0.00 -0.09 -0.05 -0.04 0.09 -0.05 0.04 -0.26 0.01 -0.12 -0.11 0.18 -0.08 0.11 0.18 0.08 0.26 0.01 0.12 -0.13 0.03 -0.07 0.13 0.03 0.07 0.02 0.08 0.27 0.42 -0.00 -0.31 0.02 -0.08 0.27 -0.07 0.00 0.01 -0.20 0.00 -0.04 -0.20 -0.00 -0.04 0.03 -0.00 -0.24 -0.13 0.01 -0.08 -0.13 -0.01 -0.08 -0.13 0.03 -0.03 -0.13 -0.03 -0.03 -0.10 0.01 -0.12 -0.10 -0.01 -0.12 -0.02 -0.00 0.03 -0.02 0.00 0.03 0.14 0.00 0.12 -0.18 -0.00 -0.08 -0.18 0.00 -0.08 -0.17 0.01 -0.09 -0.17 0.11 0.01 -0.17 -0.11 0.01 -0.17 -0.01 -0.09 0.08 -0.01 0.07 0.08 0.01 0.07 0.07 -0.02 -0.03 0.03 0.00 -0.04 0.07 0.02 -0.03 0.00 -0.00 0.09 0.02 -0.04 -0.11 0.03 0.04 -0.11 -0.17 0.00 0.30 -0.02 0.01 0.02 -0.02 -0.01 0.02 -0.12 0.09 -0.09 -0.12 -0.09 -0.09 -0.06 -0.01 0.09 -0.06 0.01 0.09 0.02 -0.00 0.02 0.02 0.00 0.02 0.00 -0.00 -0.01 0.04 -0.00 0.04 0.04 0.00 0.04 -0.30 0.03 -0.28 -0.09 0.37 -0.11 -0.09 -0.37 -0.11 -0.30 -0.02 -0.28 0.19 -0.03 0.06 0.19 0.03 0.06 -0.13 0.04 -0.05 -0.00 -0.19 -0.00 0.13 0.04 0.05 -0.00 0.25 0.00 0.11 -0.08 -0.04 -0.11 -0.08 0.04 -0.00 -0.04 0.00 -0.02 -0.09 0.03 0.02 -0.09 -0.03 -0.15 0.06 -0.09 0.15 0.06 0.09 0.02 -0.09 0.03 -0.02 -0.09 -0.03 -0.11 0.05 -0.06 0.11 0.04 0.06 -0.00 0.05 -0.00 0.01 -0.12 0.04 -0.01 -0.12 -0.04 -0.36 0.01 -0.17 -0.08 0.27 -0.16 0.08 0.27 0.16 0.36 0.01 0.17 -0.20 0.03 -0.11 0.21 0.02 0.11 -0.06 0.06 -0.09 -0.00 -0.13 0.00 0.06 0.06 0.09 0.00 0.10 -0.00 -0.27 -0.07 -0.05 0.27 -0.07 0.05 0.00 -0.06 -0.00 0.00 0.09 -0.05 -0.00 0.09 0.05 0.13 -0.06 0.09 -0.13 -0.06 -0.09 -0.05 -0.01 -0.06 0.05 -0.01 0.06 0.11 -0.04 0.06 -0.11 -0.04 -0.06 0.00 0.08 -0.00 -0.05 0.14 -0.08 0.05 0.14 0.08 0.34 -0.01 0.15 0.04 -0.26 0.17 -0.04 -0.26 -0.17 -0.34 -0.01 -0.15 0.21 -0.02 0.12 -0.21 -0.02 -0.12 -0.14 -0.41 -0.16 0.39 -0.00 0.27 -0.14 0.41 -0.16 0.00 -0.00 0.14 -0.09 -0.01 -0.04 -0.09 0.01 -0.04 0.13 -0.00 -0.17 -0.05 0.01 -0.02 -0.05 -0.01 -0.02 -0.08 0.04 -0.01 -0.08 -0.04 -0.01 -0.00 0.01 -0.07 -0.00 -0.01 -0.07 -0.04 0.00 0.03 -0.04 -0.00 0.03 0.18 -0.00 0.24 -0.09 0.00 -0.02 -0.09 -0.00 -0.02 -0.14 0.02 -0.09 -0.08 0.15 -0.01 -0.08 -0.15 -0.01 -0.14 -0.02 -0.09 0.00 -0.02 0.03 0.00 0.02 0.03 -0.06 0.04 0.02 -0.01 0.00 0.07 -0.06 -0.04 0.02 0.09 -0.00 -0.09 0.11 0.01 0.01 0.11 -0.01 0.01 0.11 -0.00 -0.13 -0.00 0.00 0.07 -0.00 -0.00 0.07 -0.12 0.11 -0.07 -0.12 -0.11 -0.07 0.04 -0.01 0.01 0.04 0.01 0.01 -0.06 -0.00 0.03 -0.06 -0.00 0.03 0.04 -0.00 -0.03 0.00 0.02 0.06 0.00 -0.02 0.06 -0.35 0.04 -0.27 -0.06 0.44 -0.11 -0.06 -0.44 -0.11 -0.35 -0.04 -0.27 0.06 -0.04 0.05 0.06 0.04 0.05 0.00 -0.23 0.38 0.00 0.23 0.00 -0.00 -0.23 -0.38 0.00 0.54 -0.00 -0.19 -0.13 -0.09 0.19 -0.13 0.09 0.00 -0.06 -0.00 -0.00 0.03 -0.02 0.00 0.03 0.02 0.04 -0.01 0.02 -0.04 -0.01 -0.02 -0.03 -0.07 -0.02 0.03 -0.07 0.02 0.05 -0.01 0.02 -0.05 -0.01 -0.02 -0.00 -0.23 0.00 -0.03 0.05 -0.04 0.03 0.05 0.04 0.10 0.00 0.03 0.01 -0.06 0.05 -0.01 -0.06 -0.05 -0.10 0.00 -0.03 0.09 -0.01 0.04 -0.09 -0.01 -0.04 -0.11 0.14 -0.00 0.11 -0.00 0.21 -0.11 -0.14 -0.00 0.35 0.00 -0.10 -0.30 -0.10 -0.18 -0.30 0.10 -0.18 -0.06 -0.00 0.26 -0.01 0.03 -0.04 -0.01 -0.03 -0.04 0.07 -0.07 0.02 0.07 0.07 0.02 -0.08 0.02 0.03 -0.08 -0.02 0.03 0.06 -0.00 -0.03 0.06 0.00 -0.03 0.16 -0.00 -0.15 0.04 -0.00 -0.01 0.04 0.00 -0.01 0.22 -0.02 0.14 0.03 -0.27 0.05 0.03 0.27 0.05 0.22 0.02 0.14 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.05 0.06 -0.05 -0.05 -0.06 0.00 -0.05 -0.00 0.07 -0.02 -0.05 -0.07 -0.02 0.05 0.07 0.10 -0.06 -0.07 0.10 0.06 0.06 -0.06 -0.00 -0.06 -0.06 0.00 0.21 0.05 0.04 -0.21 0.05 -0.04 -0.00 0.00 0.00 0.07 0.04 -0.07 -0.07 0.04 0.07 -0.13 0.04 -0.23 0.03 0.39 0.00 -0.03 0.39 -0.00 0.13 0.04 0.23 0.40 -0.01 0.08 -0.40 -0.01 -0.08 -0.06 0.11 -0.05 0.25 -0.00 0.15 -0.06 -0.11 -0.05 -0.22 -0.00 -0.18 0.25 0.10 0.12 0.25 -0.10 0.12 -0.29 0.00 0.13 -0.09 -0.05 -0.02 -0.09 0.05 -0.02 -0.03 -0.14 -0.03 -0.03 0.14 -0.03 -0.10 -0.02 0.06 -0.10 0.02 0.06 0.09 -0.00 -0.07 0.09 0.00 -0.07 0.07 -0.00 -0.06 -0.01 -0.00 -0.03 -0.01 0.00 -0.03 0.10 -0.09 0.12 -0.08 -0.32 0.01 -0.08 0.32 0.01 0.10 0.09 0.12 0.23 0.07 0.03 0.23 -0.07 0.03 0.00 0.24 -0.17 0.10 -0.00 0.10 0.00 -0.24 -0.17 -0.17 0.00 0.30 -0.07 -0.02 -0.00 -0.07 0.02 -0.00 0.12 0.00 -0.09 0.09 0.02 -0.05 0.09 -0.02 -0.05 0.05 0.15 0.05 0.05 -0.15 0.05 0.09 -0.00 -0.10 0.09 0.00 -0.10 -0.10 0.00 0.09 -0.10 -0.00 0.09 0.00 0.00 0.09 -0.05 -0.04 -0.05 -0.05 0.04 -0.05 -0.07 0.11 -0.08 0.06 0.31 0.04 0.06 -0.31 0.04 -0.07 -0.11 -0.08 -0.33 -0.08 -0.06 -0.33 0.08 -0.06 0.01 0.04 -0.03 -0.04 0.00 -0.01 0.01 -0.04 -0.03 0.12 -0.00 0.18 0.05 0.08 0.00 0.05 -0.08 0.00 0.10 -0.00 -0.11 -0.16 -0.02 0.01 -0.16 0.02 0.01 -0.14 -0.16 -0.05 -0.14 0.16 -0.05 -0.03 0.05 0.00 -0.03 -0.05 0.00 0.06 -0.01 -0.08 0.06 0.01 -0.08 -0.00 0.00 0.05 -0.08 0.05 -0.00 -0.08 -0.05 -0.00 -0.03 -0.12 0.08 -0.15 -0.31 -0.04 -0.15 0.31 -0.04 -0.03 0.12 0.08 0.43 0.10 0.13 0.43 -0.10 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 -0.07 0.03 0.05 0.07 -0.00 0.05 0.00 -0.07 -0.03 0.07 0.07 -0.03 -0.07 -0.12 -0.02 0.04 0.12 -0.02 -0.04 -0.07 0.06 0.04 0.07 0.06 -0.04 0.08 -0.11 0.14 -0.08 -0.11 -0.14 0.00 -0.00 -0.00 -0.06 -0.14 0.11 0.06 -0.13 -0.12 -0.27 -0.10 -0.25 -0.17 0.33 0.11 0.17 0.33 -0.11 0.27 -0.10 0.25 0.18 -0.02 0.23 -0.18 -0.02 -0.23 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.14 -0.00 -0.04 -0.07 -0.18 -0.10 -0.07 0.18 -0.10 0.14 0.00 -0.14 0.04 0.00 0.28 0.04 -0.00 0.28 0.01 -0.09 -0.05 0.02 0.09 -0.05 -0.01 -0.08 0.15 -0.01 0.08 0.15 0.08 -0.01 -0.10 0.08 0.00 -0.10 -0.01 -0.00 0.05 0.23 0.15 0.26 0.23 -0.15 0.25 -0.02 -0.10 -0.04 0.12 -0.04 -0.15 0.13 0.05 -0.15 -0.02 0.09 -0.03 0.30 0.07 0.03 0.29 -0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.08 0.11 -0.02 0.08 -0.11 0.00 -0.00 0.00 -0.10 -0.03 -0.20 0.10 -0.03 0.20 -0.11 -0.05 0.01 0.11 -0.05 -0.01 0.00 -0.05 -0.26 -0.00 -0.05 0.26 0.00 -0.00 0.04 -0.00 -0.00 -0.05 0.00 0.02 -0.00 -0.36 0.17 -0.32 0.36 0.17 0.32 -0.09 -0.05 0.01 -0.22 -0.05 0.11 0.22 -0.05 -0.11 0.09 -0.05 -0.01 0.01 0.05 0.08 -0.01 0.05 -0.08 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.02 0.05 -0.30 0.11 0.05 0.30 0.11 -0.07 0.00 0.03 0.01 -0.11 -0.12 0.01 0.11 -0.12 -0.11 -0.07 0.02 -0.11 0.07 0.02 0.10 -0.29 -0.12 0.10 0.29 -0.12 -0.06 -0.00 0.02 -0.06 0.00 0.02 -0.00 0.00 0.02 -0.21 -0.05 -0.19 -0.21 0.05 -0.19 -0.11 -0.06 0.12 -0.12 -0.15 0.03 -0.13 0.15 0.03 -0.11 0.06 0.12 0.23 0.03 0.15 0.23 -0.03 0.15 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.14 -0.07 0.07 -0.14 -0.07 -0.07 -0.00 -0.14 -0.00 -0.12 0.28 0.05 0.11 0.28 -0.05 -0.01 0.08 0.05 0.01 0.08 -0.05 -0.06 -0.10 0.07 0.06 -0.10 -0.07 -0.04 -0.12 0.09 0.04 -0.12 -0.09 -0.00 -0.05 0.00 -0.19 0.30 0.03 0.19 0.30 -0.03 0.32 0.11 -0.08 -0.11 -0.09 0.14 0.11 -0.09 -0.14 -0.32 0.11 0.08 -0.06 -0.08 0.11 0.06 -0.08 -0.11 0.00 -0.11 0.05 0.00 -0.04 0.00 -0.00 -0.11 -0.05 -0.00 -0.04 -0.00 -0.02 -0.03 0.02 0.02 -0.03 -0.02 0.00 0.01 0.00 0.04 0.04 0.06 -0.03 0.04 -0.06 0.02 0.04 0.05 -0.02 0.04 -0.05 0.10 -0.00 -0.04 -0.10 -0.01 0.04 -0.07 -0.06 0.05 0.07 -0.06 -0.05 0.00 0.84 -0.00 -0.08 0.01 0.05 0.08 0.01 -0.05 -0.05 -0.00 -0.12 0.08 0.21 0.00 -0.08 0.21 -0.00 0.05 -0.01 0.12 -0.13 -0.01 0.05 0.14 -0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.03 -0.00 -0.02 -0.03 -0.00 0.02 -0.00 0.05 0.05 0.02 0.00 0.05 -0.02 0.00 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.05 0.04 -0.03 0.05 -0.04 -0.03 -0.10 0.00 -0.00 -0.10 -0.00 -0.00 0.02 -0.00 -0.03 0.02 -0.01 0.01 0.02 0.01 0.01 0.07 0.06 0.11 0.09 -0.12 -0.09 0.09 0.12 -0.09 0.07 -0.06 0.11 0.59 -0.02 0.26 0.59 0.02 0.26 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.06 0.03 -0.03 -0.06 0.03 0.03 0.00 -0.02 0.00 -0.09 -0.02 -0.06 0.09 -0.02 0.06 -0.05 -0.05 -0.09 0.05 -0.05 0.09 -0.19 -0.02 0.11 0.19 -0.02 -0.11 0.13 0.08 -0.07 -0.13 0.08 0.07 0.00 0.16 -0.00 0.14 0.02 -0.04 -0.14 0.02 0.04 0.18 0.04 0.21 -0.17 -0.42 0.01 0.17 -0.42 -0.01 -0.18 0.04 -0.21 0.26 -0.00 -0.07 -0.25 -0.00 0.07 -0.04 0.01 -0.02 -0.16 0.00 -0.07 -0.04 -0.01 -0.02 -0.07 0.00 -0.03 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.08 -0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.90 -0.00 0.35 0.00 -0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.01 -0.00 -0.04 -0.01 0.02 -0.04 0.01 0.02 -0.00 0.01 -0.00 -0.08 0.00 -0.03 -0.08 -0.00 -0.03 0.01 0.03 -0.05 0.01 0.00 -0.03 0.01 -0.03 -0.05 0.10 -0.00 -0.12 0.03 -0.01 -0.02 0.03 0.01 -0.02 -0.05 0.00 -0.04 0.01 0.02 -0.07 0.01 -0.02 -0.07 0.03 0.08 -0.01 0.03 -0.08 -0.01 -0.09 -0.02 0.09 -0.09 0.02 0.09 -0.05 0.01 0.02 -0.05 -0.01 0.02 -0.26 -0.00 0.69 0.12 -0.09 -0.00 0.12 0.09 -0.00 0.20 0.13 0.12 0.01 -0.17 0.00 0.01 0.17 0.00 0.20 -0.13 0.12 0.21 -0.07 0.08 0.21 0.07 0.08 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.06 0.06 -0.05 -0.03 0.06 0.05 -0.03 0.01 -0.00 -0.17 0.00 0.01 -0.12 0.00 -0.01 -0.12 0.03 0.12 -0.03 0.03 -0.12 -0.03 -0.16 -0.04 0.18 -0.16 0.04 0.18 -0.04 0.01 0.04 -0.04 -0.01 0.04 0.08 -0.00 -0.17 0.19 -0.18 -0.01 0.19 0.18 -0.01 0.31 0.21 0.19 -0.06 -0.29 0.05 -0.06 0.29 0.05 0.31 -0.21 0.19 0.15 -0.11 0.04 0.15 0.11 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.04 -0.02 0.01 -0.04 -0.02 -0.01 -0.04 0.16 -0.00 0.05 0.11 -0.10 -0.14 0.11 0.10 -0.14 -0.10 -0.16 -0.01 -0.10 0.16 -0.01 0.04 0.06 0.12 0.04 -0.06 0.12 -0.03 -0.02 0.10 -0.03 0.02 0.10 -0.03 0.00 0.01 0.35 -0.30 -0.02 0.35 0.30 -0.02 -0.24 -0.19 -0.05 -0.15 0.00 0.05 -0.15 -0.00 0.05 -0.24 0.19 -0.05 -0.18 0.03 0.07 -0.18 -0.03 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.08 -0.01 -0.02 0.08 0.01 0.00 -0.07 0.00 -0.05 -0.10 -0.01 0.05 -0.10 0.01 0.16 0.13 0.08 -0.16 0.13 -0.08 -0.19 -0.04 -0.05 0.19 -0.04 0.05 -0.02 -0.05 -0.05 0.02 -0.05 0.05 -0.00 0.01 0.00 -0.24 -0.31 0.04 0.24 -0.31 -0.04 0.02 0.08 -0.04 0.21 0.25 0.03 -0.21 0.25 -0.03 -0.01 0.08 0.04 -0.16 -0.20 -0.21 0.16 -0.20 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.04 -0.01 -0.03 0.01 -0.01 0.03 0.01 0.19 0.00 0.14 -0.09 0.08 -0.02 -0.09 -0.08 -0.02 -0.10 0.11 -0.04 -0.10 -0.11 -0.04 0.11 0.01 0.03 0.11 -0.01 0.03 0.07 0.02 -0.02 0.07 -0.02 -0.02 -0.03 0.00 0.00 -0.10 0.08 -0.02 -0.10 -0.08 -0.02 0.23 0.22 0.24 -0.24 -0.35 0.07 -0.24 0.35 0.07 0.23 -0.22 0.24 -0.16 -0.04 -0.16 -0.16 0.04 -0.16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.00 0.02 -0.00 -0.09 0.00 0.17 0.09 0.00 -0.17 -0.06 0.05 -0.01 0.06 0.05 0.01 0.09 -0.00 -0.10 -0.09 -0.00 0.10 0.09 -0.02 -0.12 -0.08 -0.02 0.12 0.00 -0.01 0.00 -0.28 -0.16 0.20 0.28 -0.16 -0.20 0.08 0.11 0.19 -0.01 -0.19 -0.07 0.01 -0.19 0.07 -0.08 0.11 -0.19 0.30 -0.23 -0.18 -0.30 -0.23 0.17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 -0.02 0.08 0.03 -0.02 -0.08 0.03 0.03 -0.08 -0.16 0.03 0.08 -0.16 0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.04 -0.05 0.18 -0.04 0.05 0.18 0.00 -0.00 -0.00 0.12 0.33 -0.05 0.12 -0.33 -0.05 0.32 -0.06 -0.28 0.00 -0.20 -0.14 0.00 0.20 -0.14 0.32 0.06 -0.28 -0.12 -0.18 0.07 -0.12 0.18 0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 0.01 -0.05 0.01 -0.00 0.12 -0.00 -0.01 -0.05 -0.09 0.01 -0.05 0.09 -0.04 0.11 0.03 0.04 0.11 -0.03 0.07 0.02 0.08 -0.07 0.02 -0.08 0.07 -0.06 0.03 -0.07 -0.06 -0.03 0.00 -0.00 -0.00 -0.05 -0.03 -0.10 0.05 -0.03 0.10 0.09 0.16 0.18 -0.22 -0.14 0.19 0.22 -0.14 -0.19 -0.09 0.16 -0.18 -0.41 -0.19 -0.25 0.41 -0.19 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.05 -0.00 -0.01 0.04 0.06 0.01 0.04 -0.06 0.01 -0.08 -0.01 -0.01 -0.08 0.01 -0.01 -0.01 -0.04 0.01 -0.01 0.04 0.11 0.04 0.01 -0.11 0.04 -0.01 0.00 0.00 0.00 0.04 0.06 0.06 -0.04 0.06 -0.06 -0.08 -0.11 -0.09 0.01 0.08 -0.00 -0.01 0.08 0.00 0.08 -0.11 0.09 -0.60 0.06 -0.26 0.60 0.06 0.26 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.03 0.00 0.02 0.03 0.00 0.14 -0.00 0.06 -0.14 0.04 -0.08 -0.14 -0.04 -0.08 0.13 -0.04 0.03 0.13 0.04 0.03 0.00 -0.00 0.07 0.00 0.00 0.07 -0.05 -0.02 -0.02 -0.05 0.02 -0.02 -0.01 0.00 -0.00 -0.31 0.00 -0.09 -0.31 -0.00 -0.09 0.03 -0.14 -0.39 0.09 0.31 0.08 0.08 -0.31 0.08 0.03 0.14 -0.39 0.16 0.06 0.11 0.16 -0.06 0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 0.06 -0.04 -0.02 0.06 0.04 -0.01 -0.06 0.13 0.01 -0.06 -0.13 -0.00 0.01 0.04 0.00 0.01 -0.04 0.01 -0.00 -0.13 -0.01 -0.00 0.13 0.00 0.00 0.00 -0.03 0.20 -0.09 0.03 0.20 0.09 -0.40 -0.12 0.12 -0.07 0.26 0.20 0.07 0.26 -0.20 0.40 -0.12 -0.12 0.17 -0.20 -0.20 -0.17 -0.20 0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.09 0.00 -0.00 -0.09 -0.00 0.00 0.35 -0.00 -0.12 0.01 0.00 0.12 0.01 -0.00 0.09 -0.07 -0.03 -0.09 -0.07 0.03 -0.03 -0.08 0.03 0.03 -0.08 -0.03 -0.01 0.06 -0.03 0.01 0.06 0.03 -0.00 -0.01 -0.00 -0.42 0.04 -0.06 0.42 0.04 0.06 0.09 -0.14 -0.34 0.12 0.16 -0.04 -0.11 0.16 0.04 -0.09 -0.14 0.34 -0.01 0.16 0.04 0.01 0.16 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.02 0.08 0.16 -0.04 0.08 -0.16 -0.04 -0.05 -0.03 0.07 -0.05 0.03 0.07 -0.03 -0.01 0.02 -0.03 0.01 0.02 -0.00 0.01 -0.04 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.14 0.49 -0.16 0.14 -0.49 -0.16 -0.04 -0.05 -0.04 -0.18 0.10 0.20 -0.18 -0.10 0.20 -0.04 0.04 -0.04 -0.03 0.27 0.11 -0.03 -0.27 0.11 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.00 0.21 0.00 0.13 0.04 0.05 -0.13 0.04 -0.05 -0.06 0.04 0.02 0.06 0.04 -0.02 -0.13 -0.13 -0.11 0.13 -0.13 0.11 0.01 -0.04 0.04 -0.01 -0.04 -0.04 -0.00 -0.01 -0.00 0.48 0.05 0.10 -0.48 0.05 -0.10 -0.14 0.08 0.32 0.06 -0.09 -0.09 -0.06 -0.09 0.09 0.14 0.08 -0.32 0.00 -0.11 -0.02 -0.00 -0.11 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.04 -0.00 0.02 -0.02 -0.04 -0.01 -0.02 0.04 -0.01 0.03 -0.00 0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.07 0.38 -0.16 0.07 -0.38 -0.16 -0.28 -0.01 0.24 0.03 0.03 0.01 0.03 -0.03 0.01 -0.28 0.01 0.24 0.10 -0.38 -0.20 0.10 0.38 -0.19 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.00 -0.03 -0.05 -0.00 0.01 -0.05 0.00 0.01 0.03 0.00 0.01 0.03 -0.00 0.01 0.07 0.02 -0.01 0.07 -0.02 -0.01 -0.02 -0.01 -0.03 -0.02 0.01 -0.03 0.00 -0.00 0.00 0.37 -0.09 0.11 0.37 0.09 0.11 0.06 -0.02 -0.13 -0.35 0.06 0.37 -0.34 -0.06 0.36 0.06 0.02 -0.12 0.12 -0.18 -0.08 0.12 0.18 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.04 0.01 -0.01 -0.04 0.01 0.01 -0.03 -0.00 0.00 0.03 -0.00 -0.00 -0.01 0.01 0.04 0.01 0.01 -0.04 0.03 -0.02 0.03 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.37 0.10 -0.11 0.38 0.10 0.11 -0.14 0.02 0.20 0.35 -0.06 -0.37 -0.35 -0.06 0.38 0.14 0.02 -0.20 -0.03 0.01 0.02 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.02 0.05 0.10 -0.01 0.05 -0.10 -0.01 -0.06 -0.04 0.05 -0.06 0.04 0.05 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.02 -0.05 -0.02 0.02 0.05 -0.02 0.00 -0.00 0.00 -0.26 -0.24 0.07 -0.26 0.24 0.07 0.08 -0.05 -0.11 0.05 0.03 -0.05 0.05 -0.03 -0.05 0.09 0.05 -0.11 0.08 -0.48 -0.28 0.08 0.48 -0.27 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.05 0.02 0.03 -0.05 0.02 0.24 -0.00 0.15 0.05 -0.02 0.05 0.05 0.02 0.06 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.23 -0.13 -0.17 -0.23 0.13 -0.17 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.30 -0.19 0.15 0.30 0.19 0.16 0.22 0.00 -0.18 -0.23 0.03 0.24 -0.23 -0.03 0.24 0.22 -0.00 -0.18 0.06 -0.07 -0.04 0.06 0.07 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 -0.07 0.05 0.10 -0.07 -0.05 0.05 0.02 -0.01 -0.05 0.02 0.02 0.02 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.25 0.57 -0.14 -0.25 0.57 0.14 -0.17 0.02 0.16 0.08 0.01 -0.04 -0.08 0.01 0.04 0.17 0.02 -0.15 0.00 -0.06 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.08 0.09 -0.03 -0.08 -0.09 -0.03 0.00 -0.01 0.03 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 0.01 -0.04 0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.46 -0.17 0.16 0.46 0.17 0.16 -0.17 -0.01 0.15 0.30 0.06 -0.26 0.30 -0.06 -0.26 -0.17 0.01 0.16 -0.03 0.02 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.12 0.05 -0.08 0.12 0.05 0.08 0.00 -0.01 0.03 -0.00 -0.01 -0.03 0.04 0.02 -0.00 -0.04 0.02 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.38 -0.35 0.15 -0.38 -0.35 -0.15 -0.14 -0.03 0.07 0.30 0.03 -0.26 -0.30 0.03 0.26 0.14 -0.03 -0.07 0.00 -0.05 -0.02 -0.00 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.01 -0.03 0.00 -0.07 -0.00 0.08 0.07 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.01 -0.00 0.04 -0.01 0.00 0.00 0.00 0.12 0.17 -0.06 -0.12 0.17 0.06 0.39 -0.01 -0.36 0.18 0.02 -0.16 -0.18 0.02 0.16 -0.39 -0.01 0.36 0.06 -0.26 -0.17 -0.06 -0.26 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.09 -0.02 -0.02 0.09 -0.02 -0.07 0.03 0.09 -0.07 -0.03 0.09 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.00 0.23 0.24 -0.10 0.23 -0.24 -0.10 0.38 0.02 -0.33 0.23 0.01 -0.20 0.23 -0.01 -0.20 0.38 -0.02 -0.33 0.01 -0.06 -0.06 0.01 0.06 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.01 -0.04 0.03 0.06 0.04 0.03 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.08 -0.12 -0.05 -0.08 0.12 -0.00 -0.00 0.00 0.14 0.11 -0.03 -0.14 0.11 0.03 0.16 0.05 -0.05 0.10 0.06 -0.07 -0.10 0.06 0.07 -0.16 0.05 0.05 -0.11 0.56 0.24 0.11 0.56 -0.24 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.04 -0.03 0.02 -0.04 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.33 0.11 0.37 -0.01 0.49 0.00 0.01 0.49 -0.00 -0.33 0.11 -0.37 -0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.04 0.03 0.02 -0.05 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.35 -0.11 -0.34 0.01 -0.49 -0.01 0.01 0.49 -0.01 -0.36 0.11 -0.35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.06 0.01 -0.00 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.02 -0.48 -0.06 0.02 0.48 -0.06 -0.00 0.00 -0.00 0.06 0.03 -0.01 0.06 -0.03 -0.01 -0.06 0.10 0.26 -0.01 0.03 0.01 -0.01 -0.03 0.01 -0.06 -0.10 0.26 -0.16 0.15 0.36 -0.16 -0.15 0.36 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.11 -0.35 0.10 -0.11 -0.35 -0.10 -0.00 -0.01 0.00 0.03 -0.05 0.02 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.22 0.50 -0.19 0.22 0.50 0.19 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.05 -0.03 0.02 0.05 0.03 -0.02 0.01 -0.03 -0.04 -0.05 0.04 0.04 -0.05 -0.04 0.02 0.01 0.03 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.11 -0.34 0.10 0.11 0.34 0.10 0.05 -0.00 0.04 0.03 -0.03 0.02 0.03 0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.19 0.53 -0.17 -0.20 -0.53 -0.16 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.04 0.04 -0.01 -0.04 -0.04 -0.01 -0.04 0.01 -0.01 -0.05 -0.05 0.05 -0.05 0.05 0.05 -0.04 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.04 -0.04 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 0.01 0.02 -0.06 -0.04 0.16 -0.04 0.47 -0.03 0.49 0.47 0.03 0.49 -0.04 -0.16 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.04 0.01 0.04 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.08 0.01 0.03 -0.08 0.04 -0.17 0.04 -0.47 0.04 -0.48 0.47 0.04 0.48 -0.04 -0.17 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.05 -0.01 -0.02 0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.25 0.65 0.10 0.24 -0.64 -0.00 0.02 -0.01 0.06 -0.00 0.06 -0.06 -0.00 -0.06 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.01 0.02 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.10 0.25 0.64 -0.11 -0.25 0.65 0.01 -0.02 0.00 0.05 -0.00 0.05 0.05 0.00 0.05 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.02 -0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.11 0.65 -0.13 -0.12 -0.00 -0.12 0.12 -0.00 0.12 0.11 0.66 0.14 -0.02 -0.04 0.05 0.02 -0.04 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.06 0.02 0.02 0.06 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.01 -0.01 0.04 -0.11 0.67 -0.14 -0.11 -0.00 -0.11 -0.11 0.00 -0.11 -0.11 -0.66 -0.13 -0.02 -0.03 0.04 -0.02 0.03 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.05 0.02 -0.03 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.07 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.07 0.01 0.22 0.37 -0.55 -0.22 0.37 0.55 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.05 0.02 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.05 0.01 -0.22 -0.37 0.55 -0.22 0.37 0.55 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 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 18 19 20 21 22 23 24 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 298.93413 2388.92258 7812.58482 8598.17094 1.0 0.0 0.00248 -0.0 1.0 2.0E-5 -0.00248 -2.0E-5 1.0 asymmetric 1 0.03626 0.01109 0.01007 0.75546 0.23100 0.20990 420358.5 42.46 59.28 108.58 127.63 188.42 225.79 247.23 318.92 340.72 383.61 406.43 413.57 449.05 481.37 559.21 578.16 629.19 694.93 706.00 715.78 805.67 897.95 935.79 992.54 993.97 1019.02 1036.29 1074.74 1108.66 1193.62 1276.02 1286.47 1309.21 1349.53 1403.40 1428.00 1444.90 1522.33 1537.24 1579.42 1620.79 1682.36 1739.21 1744.83 1764.59 1807.61 1837.45 1851.99 1915.97 1931.94 1973.31 2018.91 2118.20 2125.07 2428.02 2522.20 2621.27 4341.03 4348.78 4408.25 4424.46 4454.91 4456.24 4537.86 4568.69 0.160106 0.174630 0.175575 0.116842 -2331.876751 -2331.862227 -2331.861283 -2331.920015 109.582 54.392 123.612 0.000 0.000 0.000 0.889 2.981 42.982 0.889 2.981 33.439 107.805 48.430 47.191 1 0.593 1.984 5.862 2 0.594 1.981 5.201 3 0.599 1.965 4.005 4 0.602 1.957 3.688 5 0.612 1.922 2.932 6 0.621 1.895 2.586 7 0.626 1.877 2.415 8 0.648 1.808 1.945 9 0.656 1.784 1.827 10 0.672 1.734 1.618 11 0.682 1.706 1.519 12 0.685 1.697 1.489 13 0.700 1.651 1.351 14 0.716 1.606 1.238 15 0.757 1.494 1.005 16 0.767 1.466 0.956 17 0.798 1.389 0.835 18 0.839 1.288 0.702 19 0.846 1.271 0.682 20 0.853 1.256 0.664 21 0.916 1.118 0.524 0.180401e-53 -53.743761 -123.749582 0.794090e+20 19.899870 45.821143 0.195828e-68 -68.708125 -158.206304 1 0.701671e+01 0.846133 1.948294 2 0.502161e+01 0.700843 1.613751 3 0.273077e+01 0.436284 1.004582 4 0.231839e+01 0.365187 0.840875 5 0.155632e+01 0.192098 0.442322 6 0.128943e+01 0.110398 0.254201 7 0.117207e+01 0.068955 0.158775 8 0.891742e+00 -0.049761 -0.114579 9 0.829188e+00 -0.081347 -0.187309 10 0.726100e+00 -0.139004 -0.320068 11 0.679727e+00 -0.167665 -0.386064 12 0.666203e+00 -0.176394 -0.406161 13 0.605126e+00 -0.218154 -0.502319 14 0.556896e+00 -0.254226 -0.585377 15 0.462351e+00 -0.335028 -0.771431 16 0.442955e+00 -0.353641 -0.814287 17 0.396152e+00 -0.402138 -0.925956 18 0.345376e+00 -0.461707 -1.063120 19 0.337694e+00 -0.471476 -1.085614 20 0.331095e+00 -0.480048 -1.105351 21 0.277563e+00 -0.556639 -1.281708 0.861996e+05 4.935505 11.364421 1 0.753450e+01 0.877055 2.019493 2 0.554644e+01 0.744015 1.713157 3 0.327616e+01 0.515366 1.186673 4 0.287170e+01 0.458139 1.054904 5 0.213466e+01 0.329329 0.758309 6 0.188298e+01 0.274846 0.632856 7 0.177427e+01 0.249019 0.573388 8 0.152235e+01 0.182515 0.420256 9 0.146827e+01 0.166807 0.384087 10 0.138160e+01 0.140383 0.323243 11 0.134382e+01 0.128340 0.295515 12 0.133296e+01 0.124818 0.287404 13 0.128497e+01 0.108893 0.250735 14 0.124842e+01 0.096361 0.221879 15 0.118101e+01 0.072252 0.166366 16 0.116799e+01 0.067439 0.155283 17 0.113792e+01 0.056110 0.129198 18 0.110769e+01 0.044418 0.102275 19 0.110336e+01 0.042715 0.098356 20 0.109969e+01 0.041269 0.095025 21 0.107188e+01 0.030144 0.069409 0.100000e+01 0.000000 0.000000 0.203150e+09 8.307817 19.129456 0.453468e+07 6.656547 15.327266 ol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6392 0.0005 -2.6055 5.3208 -107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031 11.8664 -16.2855 4.4190 -0.0053 5.9488 0.0031 -4.8834 -0.0100 -7.2517 4.3527 0.0062 -1.3425 -4.0710 0.0035 -14.6575 -0.0060 -4945.0577 -1285.9201 -654.2486 -0.0271 72.8618 -0.0002 0.0108 11.9425 0.0030 -989.0709 -886.8314 -294.9945 -0.0126 -11.9808 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2332.0368574 2.594E-9 1.222E-5 0.1601061 0.1746304 -2331.862227 -2331.8612828 -2331.9200149 10.4200519,-12.1078004,1.6877485,-0.0114591,2.8570143,-0.0225077 C01 [X(C9H8Cl3N1O2S1)] 2.0025234 -0.0015726 0.6099912 -0.1940787 -0.0688602 -0.0724474 -0.0266802 -0.6984614 -0.4104714 0.0401808 -0.4181419 -0.4876418 -1.0093931 0.0006767 -0.319641 0.0004373 -0.1341993 0.0002444 -0.1654509 0.0002033 -0.2706601 -0.1940447 0.0687922 -0.0720242 0.0263238 -0.7005888 0.4099869 0.0404976 0.4175324 -0.4855364 0.7386358 -0.0003891 0.1123008 -0.0006284 -0.0122604 -0.0001823 0.2705627 -0.0003001 0.1026167 -0.7632458 -0.3301642 -0.0520362 -0.006146 -1.7894566 -0.1534868 -0.0848593 -0.2521074 -0.4816613 -0.7631357 0.3296496 -0.0508778 0.0057867 -1.7908695 0.1496591 -0.084605 0.2482526 -0.4804245 -1.4064959 -0.0002327 0.0475116 0.0004113 -1.9473366 -0.0024215 -0.4113463 -0.0021502 -0.2780666 -0.3179896 -0.0759627 -0.0918966 0.075392 -0.0282732 0.0128968 -0.1365535 -0.0215933 0.0577586 -0.3185627 0.0765356 -0.0914868 -0.0748521 -0.0282145 -0.0129895 -0.1363437 0.0214798 0.0579591 0.2437364 0.0725357 0.0124011 -0.077771 0.1319484 -0.0262463 -0.064423 0.0715298 0.0285103 0.2436219 -0.0727527 0.0120249 0.0778806 0.1319483 0.0263167 -0.0648547 -0.0713291 0.0283296 1.3390484 -0.2074346 0.1927406 -0.6787631 2.6134443 0.1651221 0.3316007 0.0622148 0.3866777 1.3400455 0.207611 0.1930142 0.6785632 2.6134162 -0.1587894 0.3333249 -0.0559427 0.3856683 -0.346893 -0.0474919 -0.0334308 0.0515941 0.0130265 -0.1011395 -0.0596675 -0.1291738 0.1330904 -0.3468975 0.0478805 -0.0333429 -0.0512449 0.0126597 0.1009951 -0.0595906 0.1290222 0.1334809 1.3503624 -0.0002232 0.2388835 0.0000153 1.6229293 0.0003355 0.0574094 0.000435 1.3444074 0.0390789 -0.026422 0.0335972 -0.0424697 0.045061 0.0347216 0.0326802 0.0851162 -0.0311149 0.0392068 0.0262802 0.0335256 0.0423832 0.0452226 -0.0346143 0.0325522 -0.0849851 -0.0313812 0.0846289 -0.0592148 0.0187427 0.0066541 -0.1305994 -0.0096879 0.0337469 -0.0361229 0.0601629 -0.1164473 -0.0006753 -0.0876979 -0.0126505 0.0618154 -0.0014825 -0.0534723 0.0876391 -0.0295314 -0.1164986 0.0009674 -0.0876458 0.0128699 0.0619521 0.0017214 -0.0534638 -0.0874684 -0.0296683 0.0846599 0.0590832 0.018823 -0.0068531 -0.1306917 0.0093512 0.0337428 0.0357576 0.0602305 0.1953443 0.0041581 0.0394587 0.0046774 0.0188844 -0.0652272 0.0841537 -0.0739823 -0.0867205 0.1953134 -0.0043467 0.0395036 -0.0049297 0.0186433 0.0653877 0.0841787 0.0741143 -0.0864854 242.0876034|-0.0078987|239.8887989|-0.1089872|0.0701098|186.0374702 -0.000001474 0.000004158 0.000002997 -0.000001643 0.000003044 0.000003680 0.000003005 -0.000004972 0.000002470 0.000026195 -0.000004627 -0.000013679 -0.000001152 0.000000473 0.000003636 0.000003727 -0.000001598 -0.000005287 -0.000010295 0.000003460 -0.000011212 0.000031678 -0.000032348 -0.000011628 0.000040026 0.000033455 -0.000023774 -0.000027246 0.000018084 0.000015007 -0.000028197 -0.000018115 0.000020595 -0.000004564 0.000008990 -0.000000299 -0.000009453 -0.000006165 0.000016589 -0.000000372 0.000002247 -0.000000070 -0.000001441 -0.000002715 -0.000001553 -0.000015917 -0.000002694 0.000011342 -0.000005098 0.000004422 -0.000000071 -0.000009252 -0.000004751 0.000000660 0.000002732 0.000000017 -0.000003511 0.000002329 -0.000001245 -0.000001682 0.000002573 0.000001521 -0.000002077 0.000002726 0.000000029 -0.000004087 0.000000603 0.000002046 0.000001152 0.000000509 -0.000002718 0.000000806 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/octanol/CONF2/opt-b3l #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 captan CONF2 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 18 19 20 21 22 23 24 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 705 448 76 76 1687.5059484253 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0299542642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.951341 0.000000 2.915592 2.951313 0.000000 3.037992 2.857866 3.037993 0.000000 4.992798 5.189798 3.400451 3.070852 0.000000 3.400006 5.189760 4.992154 3.070776 4.583380 0.000000 3.326656 4.290530 3.326417 1.711758 2.320721 2.320713 0.000000 5.089086 6.465808 4.624629 4.031950 2.446535 3.615637 2.376261 0.000000 4.625123 6.465950 5.088900 4.031923 3.615613 2.446510 2.376264 1.546298 0.000000 6.565861 7.674063 5.906574 5.065039 3.020227 4.695130 3.546212 1.547918 2.598919 0.000000 5.907064 7.673911 6.565500 5.064531 4.694412 3.020480 3.545849 2.598926 1.547969 2.818519 0.000000 4.387290 5.180308 3.518010 2.759953 1.205086 3.500248 1.417881 1.516644 2.437949 2.519127 3.603508 0.000000 3.518101 5.180348 4.386871 2.759904 3.500228 1.205089 1.417871 2.437951 1.516630 3.603986 2.519109 2.356216 0.000000 6.965390 7.936916 6.679518 5.126378 3.743415 4.488122 3.780198 2.520825 2.901705 1.507295 2.456592 3.167846 3.631210 0.000000 6.680082 7.936769 6.964754 5.126062 4.486707 3.744651 3.779965 2.901518 2.520977 2.456586 1.507286 3.630383 3.168395 1.335064 0.000000 1.800807 1.801650 1.800812 1.847262 3.849636 3.849279 2.737179 4.774372 4.774481 6.089595 6.089463 3.617726 3.617615 6.490046 6.489914 0.000000 5.184819 6.719254 4.480253 4.609961 2.778049 4.291341 3.026118 1.093052 2.192036 2.168486 3.359231 2.097475 3.146322 3.445405 3.871486 4.972775 0.000000 4.481379 6.720068 5.185372 4.610424 4.291983 2.777779 3.026566 2.192092 1.093041 3.358843 2.168461 3.146832 2.097525 3.871371 3.445391 4.973547 2.334863 0.000000 6.966891 7.734580 5.844693 5.242633 2.680848 5.457510 3.914774 2.168347 3.510560 1.091039 3.883739 2.648598 4.316418 2.165338 3.356998 6.242754 2.555452 4.247186 0.000000 7.204184 8.566860 6.627688 6.024388 3.953477 5.306561 4.418544 2.150369 2.974919 1.096503 2.984427 3.427881 4.265114 2.143600 2.871336 6.909045 2.380789 3.470857 1.757213 0.000000 6.628199 8.566859 7.204112 6.024077 5.306379 3.953334 4.418387 2.975235 2.150373 2.984517 1.096502 4.265048 3.427751 2.871292 2.143539 6.909081 3.471772 2.380473 4.069721 2.733618 0.000000 5.845141 7.734215 6.966460 5.241684 5.456567 2.680836 3.914111 3.510495 2.168381 3.883729 1.091040 4.315746 2.648316 3.357019 2.165350 6.242427 4.247483 2.555659 4.929193 4.069638 1.757193 0.000000 7.733033 8.378931 7.252123 5.568783 4.091004 5.297624 4.446425 3.421728 3.940346 2.244669 3.463411 3.785837 4.489440 1.085294 2.114968 7.069084 4.315893 4.938618 2.454150 2.869492 3.870463 4.264890 0.000000 7.252750 8.378684 7.732303 5.568256 5.295846 4.092543 4.446067 3.940122 3.421908 3.463412 2.244648 4.488424 3.786441 2.114971 1.085295 7.068869 4.938688 4.315987 4.264870 3.870545 2.869369 2.454155 2.468221 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2981,1.4578,-1.0485;3.8623,-.0005,.9855;2.2975,-1.4578,-1.0488;1.0208,0,1.291;-.735,-2.2915,.2441;-.7343,2.2919,.2437;-.3726,.0001,.2967;-2.2737,-.7728,-.9011;-2.2738,.7735,-.9008;-3.5653,-1.4091,-.3327;-3.5651,1.4094,-.3314;-1.0704,-1.1779,-.0715;-1.0701,1.1783,-.0716;-4.0459,-.6679,.8886;-4.0457,.6671,.8892;2.3493,-.0001,.0074;-2.0907,-1.1669,-1.9041;-2.0914,1.168,-1.9037;-3.3849,-2.4646,-.1233;-4.3292,-1.3662,-1.1182;-4.3292,1.3674,-1.1168;-3.3845,2.4646,-.121;-4.3901,-1.2349,1.7476;-4.3898,1.2334,1.7488; 0.7554624 0.2310044 0.2098983 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= 432 RedAO= T EigKep= 1.94D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 439 438 438 439 439 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.03685739706 -2332.03685740 1 2.325987895421e+03 -8.893085847388e+03 2.547588487094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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. PT125.700S 2023-02-28T08:16:00.000 -101.59302 -101.58536 -101.58536 -88.92816 -19.13907 -19.13906 -14.40625 -10.39621 -10.31408 -10.31407 -10.20554 -10.20535 -10.18198 -10.18196 -10.17257 -10.17173 -9.50736 -9.50000 -9.49999 -8.01131 -7.27280 -7.26546 -7.26546 -7.26173 -7.26138 -7.25431 -7.25430 -7.25400 -7.25399 -5.97692 -5.97213 -5.96275 -1.09862 -1.08192 -0.98877 -0.95956 -0.86676 -0.86154 -0.85484 -0.80511 -0.76694 -0.75507 -0.68091 -0.66145 -0.62763 -0.62190 -0.56292 -0.52982 -0.52639 -0.52347 -0.50075 -0.49636 -0.49208 -0.47718 -0.46180 -0.45031 -0.45004 -0.42854 -0.41844 -0.40473 -0.39850 -0.39388 -0.38287 -0.37330 -0.37041 -0.35696 -0.35204 -0.34306 -0.34285 -0.32518 -0.32421 -0.31404 -0.31082 -0.29398 -0.28119 -0.25820 -0.07682 -0.04557 -0.04334 -0.03187 -0.02365 -0.00453 -0.00266 -0.00014 0.01549 0.02133 0.02550 0.02650 0.03808 0.04268 0.04369 0.05093 0.05358 0.06296 0.06843 0.07280 0.07343 0.07937 0.08712 0.08784 0.09586 0.10069 0.10327 0.10671 0.11363 0.11441 0.11755 0.11890 0.12939 0.13005 0.13931 0.14165 0.14200 0.14741 0.14911 0.15454 0.15570 0.15902 0.16434 0.16792 0.16872 0.17054 0.17759 0.18464 0.18730 0.19034 0.19394 0.19805 0.20309 0.20534 0.20841 0.21584 0.21685 0.22608 0.22889 0.23201 0.23792 0.24018 0.24388 0.24518 0.24528 0.25293 0.25923 0.26652 0.27197 0.27678 0.28072 0.28429 0.30014 0.30589 0.30940 0.31021 0.31898 0.32427 0.33580 0.34383 0.34439 0.35007 0.35053 0.35619 0.37503 0.37752 0.38167 0.38440 0.39390 0.39672 0.39946 0.41456 0.42228 0.42433 0.43414 0.43948 0.44893 0.44908 0.45685 0.45820 0.46747 0.47277 0.47281 0.48518 0.49846 0.50903 0.51473 0.52892 0.53612 0.53665 0.55805 0.55962 0.58451 0.59224 0.59481 0.60097 0.62070 0.62592 0.62913 0.64366 0.64899 0.66763 0.67763 0.67913 0.68594 0.68628 0.69955 0.70317 0.70994 0.71795 0.72878 0.73205 0.75207 0.75529 0.76440 0.77540 0.78492 0.79153 0.80248 0.81834 0.82719 0.82836 0.83311 0.83620 0.83813 0.84564 0.85256 0.86112 0.87427 0.88028 0.88635 0.88881 0.90362 0.90915 0.91732 0.92235 0.92514 0.94421 0.96617 0.97612 0.98569 1.00108 1.02826 1.04426 1.05598 1.07718 1.07733 1.10804 1.12015 1.12356 1.14560 1.16871 1.17476 1.19846 1.20738 1.21252 1.21465 1.24086 1.24696 1.26107 1.26274 1.27452 1.27677 1.31804 1.32720 1.33924 1.37740 1.38332 1.38877 1.39934 1.42218 1.44601 1.44869 1.46911 1.49841 1.51050 1.53704 1.56308 1.57141 1.58040 1.58391 1.60114 1.61617 1.63172 1.64146 1.64701 1.67839 1.68223 1.70547 1.71784 1.72703 1.73444 1.74541 1.77255 1.77432 1.78699 1.80360 1.80819 1.82329 1.83020 1.84892 1.85222 1.86464 1.89273 1.89492 1.90049 1.91618 1.93038 1.94962 1.98392 2.01936 2.03839 2.07729 2.09087 2.11042 2.11736 2.15219 2.17887 2.20621 2.23827 2.24733 2.25624 2.26803 2.26891 2.27016 2.29434 2.30464 2.30895 2.31182 2.33817 2.36091 2.38412 2.40148 2.41982 2.43921 2.47184 2.49860 2.51596 2.54030 2.55489 2.56693 2.56960 2.58446 2.61915 2.64376 2.64978 2.68502 2.69164 2.72748 2.73558 2.75427 2.75757 2.78685 2.82031 2.82934 2.84279 2.86333 2.87269 2.88791 2.89097 2.91796 2.93740 2.95233 2.98278 2.98423 2.99346 2.99974 3.00182 3.08247 3.12285 3.12355 3.20882 3.21056 3.31067 3.34185 3.35692 3.37352 3.39267 3.44497 3.46743 3.52026 3.54430 3.58059 3.76029 3.82998 3.83865 3.86236 3.92158 3.98893 4.04336 4.07733 4.12283 4.14185 4.26657 4.32523 4.36306 4.49561 4.91891 5.08307 5.11137 5.22792 5.25775 5.70106 5.81010 7.98348 9.72136 9.77053 9.77853 17.31737 17.41069 17.43783 23.29815 23.71379 23.82323 23.85805 23.86683 23.88378 23.90421 23.99402 24.27807 25.85114 25.88660 25.88847 25.92553 25.97812 26.03035 26.35554 26.43484 26.69378 35.45259 49.97755 50.05200 189.17076 215.71102 215.77792 215.78156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.116339 0.168069 -0.116402 -0.148469 -0.296726 -0.296783 -0.024179 0.220784 0.220028 -0.652114 -0.651171 -0.051021 -0.050623 0.000970 0.000342 0.269238 0.219814 0.219793 0.192436 0.190552 0.190551 0.192415 0.159414 0.159423 -0.00000 -4.6392 0.0005 -2.6055 5.3208 -107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031 11.8664 -16.2855 4.4190 -0.0053 5.9488 0.0031 -4.8834 -0.0100 -7.2517 4.3527 0.0062 -1.3425 -4.0710 0.0035 -14.6575 -0.0060 -4945.0577 -1285.9201 -654.2486 -0.0271 72.8618 -0.0002 0.0108 11.9425 0.0030 -989.0709 -886.8314 -294.9945 -0.0126 -11.9808 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Wavefunction captan CONF2octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0368574 RMSD=3.487e-09 Dipole=2.0025234,-0.0015729,0.6099911 Quadrupole=10.4200521,-12.1078006,1.6877485,-0.0114597,2.8570143,-0.0225073 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.9355601551 1.4569074841 1.5240532213 0 -3.9001674771 0.0017078027 -0.1291635236 0 -1.936397402 -1.4586818423 1.5204168766 0 -1.1902226249 0.0020914335 -1.0366846049 0 0.7481038322 -2.2912522805 -0.3935700033 0 0.7496885207 2.2921223452 -0.386940926 0 0.3839181544 0.0005275533 -0.3642303983 0 2.497268662 -0.7744609692 0.3971887508 0 2.4980014418 0.7718363533 0.3988990972 0 3.6366608955 -1.410210172 -0.4356723224 0 3.6375995877 1.4083075585 -0.433224089 0 1.1439183324 -1.1781577433 -0.1556959341 0 1.144797016 1.178055414 -0.1524538187 0 3.8446472321 -0.6674270528 -1.7306444781 0 3.8450121826 0.6676365448 -1.7294872674 0 -2.2126317529 0.000468174 0.5018389753 0 2.5333062866 -1.1698435558 1.4155876897 0 2.5350472953 1.165017086 1.4181023521 0 3.4150873557 -2.4653358233 -0.6029507374 0 4.5511813028 -1.3685403758 0.1678467353 0 4.5522154835 1.365076143 0.170039141 0 3.4166294873 2.4638550109 -0.5986336008 0 3.9963941544 -1.2332532079 -2.6442508467 0 3.997080372 1.2349663425 -2.64210815 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/octanol/CONF2/opt-b3l #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 captan CONF2 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 18 19 20 21 22 23 24 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 705 448 76 76 1687.5059484253 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0299542642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.951341 0.000000 2.915592 2.951313 0.000000 3.037992 2.857866 3.037993 0.000000 4.992798 5.189798 3.400451 3.070852 0.000000 3.400006 5.189760 4.992154 3.070776 4.583380 0.000000 3.326656 4.290530 3.326417 1.711758 2.320721 2.320713 0.000000 5.089086 6.465808 4.624629 4.031950 2.446535 3.615637 2.376261 0.000000 4.625123 6.465950 5.088900 4.031923 3.615613 2.446510 2.376264 1.546298 0.000000 6.565861 7.674063 5.906574 5.065039 3.020227 4.695130 3.546212 1.547918 2.598919 0.000000 5.907064 7.673911 6.565500 5.064531 4.694412 3.020480 3.545849 2.598926 1.547969 2.818519 0.000000 4.387290 5.180308 3.518010 2.759953 1.205086 3.500248 1.417881 1.516644 2.437949 2.519127 3.603508 0.000000 3.518101 5.180348 4.386871 2.759904 3.500228 1.205089 1.417871 2.437951 1.516630 3.603986 2.519109 2.356216 0.000000 6.965390 7.936916 6.679518 5.126378 3.743415 4.488122 3.780198 2.520825 2.901705 1.507295 2.456592 3.167846 3.631210 0.000000 6.680082 7.936769 6.964754 5.126062 4.486707 3.744651 3.779965 2.901518 2.520977 2.456586 1.507286 3.630383 3.168395 1.335064 0.000000 1.800807 1.801650 1.800812 1.847262 3.849636 3.849279 2.737179 4.774372 4.774481 6.089595 6.089463 3.617726 3.617615 6.490046 6.489914 0.000000 5.184819 6.719254 4.480253 4.609961 2.778049 4.291341 3.026118 1.093052 2.192036 2.168486 3.359231 2.097475 3.146322 3.445405 3.871486 4.972775 0.000000 4.481379 6.720068 5.185372 4.610424 4.291983 2.777779 3.026566 2.192092 1.093041 3.358843 2.168461 3.146832 2.097525 3.871371 3.445391 4.973547 2.334863 0.000000 6.966891 7.734580 5.844693 5.242633 2.680848 5.457510 3.914774 2.168347 3.510560 1.091039 3.883739 2.648598 4.316418 2.165338 3.356998 6.242754 2.555452 4.247186 0.000000 7.204184 8.566860 6.627688 6.024388 3.953477 5.306561 4.418544 2.150369 2.974919 1.096503 2.984427 3.427881 4.265114 2.143600 2.871336 6.909045 2.380789 3.470857 1.757213 0.000000 6.628199 8.566859 7.204112 6.024077 5.306379 3.953334 4.418387 2.975235 2.150373 2.984517 1.096502 4.265048 3.427751 2.871292 2.143539 6.909081 3.471772 2.380473 4.069721 2.733618 0.000000 5.845141 7.734215 6.966460 5.241684 5.456567 2.680836 3.914111 3.510495 2.168381 3.883729 1.091040 4.315746 2.648316 3.357019 2.165350 6.242427 4.247483 2.555659 4.929193 4.069638 1.757193 0.000000 7.733033 8.378931 7.252123 5.568783 4.091004 5.297624 4.446425 3.421728 3.940346 2.244669 3.463411 3.785837 4.489440 1.085294 2.114968 7.069084 4.315893 4.938618 2.454150 2.869492 3.870463 4.264890 0.000000 7.252750 8.378684 7.732303 5.568256 5.295846 4.092543 4.446067 3.940122 3.421908 3.463412 2.244648 4.488424 3.786441 2.114971 1.085295 7.068869 4.938688 4.315987 4.264870 3.870545 2.869369 2.454155 2.468221 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2981,1.4578,-1.0485;3.8623,-.0005,.9855;2.2975,-1.4578,-1.0488;1.0208,0,1.291;-.735,-2.2915,.2441;-.7343,2.2919,.2437;-.3726,.0001,.2967;-2.2737,-.7728,-.9011;-2.2738,.7735,-.9008;-3.5653,-1.4091,-.3327;-3.5651,1.4094,-.3314;-1.0704,-1.1779,-.0715;-1.0701,1.1783,-.0716;-4.0459,-.6679,.8886;-4.0457,.6671,.8892;2.3493,-.0001,.0074;-2.0907,-1.1669,-1.9041;-2.0914,1.168,-1.9037;-3.3849,-2.4646,-.1233;-4.3292,-1.3662,-1.1182;-4.3292,1.3674,-1.1168;-3.3845,2.4646,-.121;-4.3901,-1.2349,1.7476;-4.3898,1.2334,1.7488; 0.7554624 0.2310044 0.2098983 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= 432 RedAO= T EigKep= 1.94D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 439 438 438 439 439 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.03685739706 -2332.03685740 1 2.325987895421e+03 -8.893085847388e+03 2.547588487094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4416 279.15 0.0026 0.000 76 77 0.70246 -2331.87363334 2 Singlet-A 4.5436 272.87 0.0008 0.000 74 77 -0.28728 75 77 0.63115 3 Singlet-A 4.9616 249.89 0.0011 0.000 73 79 0.11158 74 77 0.60850 75 77 0.27069 76 79 -0.10751 4 Singlet-A 5.0107 247.44 0.0000 0.000 76 79 0.69795 5 Singlet-A 5.0411 245.95 0.0029 0.000 73 77 0.15090 73 80 -0.12495 74 79 0.31132 75 79 0.58919 6 Singlet-A 5.3047 233.72 0.0123 0.000 76 78 0.69625 7 Singlet-A 5.3575 231.42 0.0002 0.000 74 78 -0.33367 75 78 0.60231 8 Singlet-A 5.4880 225.92 0.0032 0.000 76 80 0.68369 9 Singlet-A 5.5230 224.49 0.0752 0.000 72 77 -0.46900 73 77 0.49783 10 Singlet-A 5.5703 222.58 0.0006 0.000 70 77 -0.19605 72 79 -0.12271 73 79 -0.37385 74 77 0.13816 74 80 0.13535 75 77 0.10994 75 80 0.47511 PT5727.800S 2023-02-28T08:27:58.000 -101.59302 -101.58536 -101.58536 -88.92816 -19.13907 -19.13906 -14.40625 -10.39621 -10.31408 -10.31407 -10.20554 -10.20535 -10.18198 -10.18196 -10.17257 -10.17173 -9.50736 -9.50000 -9.49999 -8.01131 -7.27280 -7.26546 -7.26546 -7.26173 -7.26138 -7.25431 -7.25430 -7.25400 -7.25399 -5.97692 -5.97213 -5.96275 -1.09862 -1.08192 -0.98877 -0.95956 -0.86676 -0.86154 -0.85484 -0.80511 -0.76694 -0.75507 -0.68091 -0.66145 -0.62763 -0.62190 -0.56292 -0.52982 -0.52639 -0.52347 -0.50075 -0.49636 -0.49208 -0.47718 -0.46180 -0.45031 -0.45004 -0.42854 -0.41844 -0.40473 -0.39850 -0.39388 -0.38287 -0.37330 -0.37041 -0.35696 -0.35204 -0.34306 -0.34285 -0.32518 -0.32421 -0.31404 -0.31082 -0.29398 -0.28119 -0.25820 -0.07682 -0.04557 -0.04334 -0.03187 -0.02365 -0.00453 -0.00266 -0.00014 0.01549 0.02133 0.02550 0.02650 0.03808 0.04268 0.04369 0.05093 0.05358 0.06296 0.06843 0.07280 0.07343 0.07937 0.08712 0.08784 0.09586 0.10069 0.10327 0.10671 0.11363 0.11441 0.11755 0.11890 0.12939 0.13005 0.13931 0.14165 0.14200 0.14741 0.14911 0.15454 0.15570 0.15902 0.16434 0.16792 0.16872 0.17054 0.17759 0.18464 0.18730 0.19034 0.19394 0.19805 0.20309 0.20534 0.20841 0.21584 0.21685 0.22608 0.22889 0.23201 0.23792 0.24018 0.24388 0.24518 0.24528 0.25293 0.25923 0.26652 0.27197 0.27678 0.28072 0.28429 0.30014 0.30589 0.30940 0.31021 0.31898 0.32427 0.33580 0.34383 0.34439 0.35007 0.35053 0.35619 0.37503 0.37752 0.38167 0.38440 0.39390 0.39672 0.39946 0.41456 0.42228 0.42433 0.43414 0.43948 0.44893 0.44908 0.45685 0.45820 0.46747 0.47277 0.47281 0.48518 0.49846 0.50903 0.51473 0.52892 0.53612 0.53665 0.55805 0.55962 0.58451 0.59224 0.59481 0.60097 0.62070 0.62592 0.62913 0.64366 0.64899 0.66763 0.67763 0.67913 0.68594 0.68628 0.69955 0.70317 0.70994 0.71795 0.72878 0.73205 0.75207 0.75529 0.76440 0.77540 0.78492 0.79153 0.80248 0.81834 0.82719 0.82836 0.83311 0.83620 0.83813 0.84564 0.85256 0.86112 0.87427 0.88028 0.88635 0.88881 0.90362 0.90915 0.91732 0.92235 0.92514 0.94421 0.96617 0.97612 0.98569 1.00108 1.02826 1.04426 1.05598 1.07718 1.07733 1.10804 1.12015 1.12356 1.14560 1.16871 1.17476 1.19846 1.20738 1.21252 1.21465 1.24086 1.24696 1.26107 1.26274 1.27452 1.27677 1.31804 1.32720 1.33924 1.37740 1.38332 1.38877 1.39934 1.42218 1.44601 1.44869 1.46911 1.49841 1.51050 1.53704 1.56308 1.57141 1.58040 1.58391 1.60114 1.61617 1.63172 1.64146 1.64701 1.67839 1.68223 1.70547 1.71784 1.72703 1.73444 1.74541 1.77255 1.77432 1.78699 1.80360 1.80819 1.82329 1.83020 1.84892 1.85222 1.86464 1.89273 1.89492 1.90049 1.91618 1.93038 1.94962 1.98392 2.01936 2.03839 2.07729 2.09087 2.11042 2.11736 2.15219 2.17887 2.20621 2.23827 2.24733 2.25624 2.26803 2.26891 2.27016 2.29434 2.30464 2.30895 2.31182 2.33817 2.36091 2.38412 2.40148 2.41982 2.43921 2.47184 2.49860 2.51596 2.54030 2.55489 2.56693 2.56960 2.58446 2.61915 2.64376 2.64978 2.68502 2.69164 2.72748 2.73558 2.75427 2.75757 2.78685 2.82031 2.82934 2.84279 2.86333 2.87269 2.88791 2.89097 2.91796 2.93740 2.95233 2.98278 2.98423 2.99346 2.99974 3.00182 3.08247 3.12285 3.12355 3.20882 3.21056 3.31067 3.34185 3.35692 3.37352 3.39267 3.44497 3.46743 3.52026 3.54430 3.58059 3.76029 3.82998 3.83865 3.86236 3.92158 3.98893 4.04336 4.07733 4.12283 4.14185 4.26657 4.32523 4.36306 4.49561 4.91891 5.08307 5.11137 5.22792 5.25775 5.70106 5.81010 7.98348 9.72136 9.77053 9.77853 17.31737 17.41069 17.43783 23.29815 23.71379 23.82323 23.85805 23.86683 23.88378 23.90421 23.99402 24.27807 25.85114 25.88660 25.88847 25.92553 25.97812 26.03035 26.35554 26.43484 26.69378 35.45259 49.97755 50.05200 189.17076 215.71102 215.77792 215.78156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.116339 0.168069 -0.116402 -0.148469 -0.296726 -0.296783 -0.024179 0.220784 0.220028 -0.652114 -0.651171 -0.051021 -0.050623 0.000970 0.000342 0.269238 0.219814 0.219793 0.192436 0.190552 0.190551 0.192415 0.159414 0.159423 -0.00000 -4.6392 0.0005 -2.6055 5.3208 -107.1403 -135.2922 -114.5877 -0.0053 5.9488 0.0031 11.8664 -16.2855 4.4190 -0.0053 5.9488 0.0031 -4.8834 -0.0100 -7.2517 4.3527 0.0062 -1.3425 -4.0710 0.0035 -14.6575 -0.0060 -4945.0577 -1285.9201 -654.2486 -0.0271 72.8618 -0.0002 0.0108 11.9425 0.0030 -989.0709 -886.8314 -294.9945 -0.0126 -11.9808 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Electronic spectrum captan CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0368574 RMSD=5.271e-09 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.9355601551 1.4569074841 1.5240532213 0 -3.9001674771 0.0017078027 -0.1291635236 0 -1.936397402 -1.4586818423 1.5204168766 0 -1.1902226249 0.0020914335 -1.0366846049 0 0.7481038322 -2.2912522805 -0.3935700033 0 0.7496885207 2.2921223452 -0.386940926 0 0.3839181544 0.0005275533 -0.3642303983 0 2.497268662 -0.7744609692 0.3971887508 0 2.4980014418 0.7718363533 0.3988990972 0 3.6366608955 -1.410210172 -0.4356723224 0 3.6375995877 1.4083075585 -0.433224089 0 1.1439183324 -1.1781577433 -0.1556959341 0 1.144797016 1.178055414 -0.1524538187 0 3.8446472321 -0.6674270528 -1.7306444781 0 3.8450121826 0.6676365448 -1.7294872674 0 -2.2126317529 0.000468174 0.5018389753 0 2.5333062866 -1.1698435558 1.4155876897 0 2.5350472953 1.165017086 1.4181023521 0 3.4150873557 -2.4653358233 -0.6029507374 0 4.5511813028 -1.3685403758 0.1678467353 0 4.5522154835 1.365076143 0.170039141 0 3.4166294873 2.4638550109 -0.5986336008 0 3.9963941544 -1.2332532079 -2.6442508467 0 3.997080372 1.2349663425 -2.64210815 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9356,1.4569,1.5241;-3.9002,.0017,-.1292;-1.9364,-1.4587,1.5204;-1.1902,.0021,-1.0367;.7481,-2.2913,-.3936;.7497,2.2921,-.3869;.3839,.0005,-.3642;2.4973,-.7745,.3972;2.498,.7718,.3989;3.6367,-1.4102,-.4357;3.6376,1.4083,-.4332;1.1439,-1.1782,-.1557;1.1448,1.1781,-.1525;3.8446,-.6674,-1.7306;3.845,.6676,-1.7295;-2.2126,.0005,.5018;2.5333,-1.1698,1.4156;2.535,1.165,1.4181;3.4151,-2.4653,-.603;4.5512,-1.3685,.1678;4.5522,1.3651,.17;3.4166,2.4639,-.5986;3.9964,-1.2333,-2.6443;3.9971,1.235,-2.6421; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/octanol/CONF2/opt-b3l #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 captan CONF2 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 18 19 20 21 22 23 24 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 824 A 728 A 728 1081 824 76 76 1687.5059484253 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0299542642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.951341 0.000000 2.915592 2.951313 0.000000 3.037992 2.857866 3.037993 0.000000 4.992798 5.189798 3.400451 3.070852 0.000000 3.400006 5.189760 4.992154 3.070776 4.583380 0.000000 3.326656 4.290530 3.326417 1.711758 2.320721 2.320713 0.000000 5.089086 6.465808 4.624629 4.031950 2.446535 3.615637 2.376261 0.000000 4.625123 6.465950 5.088900 4.031923 3.615613 2.446510 2.376264 1.546298 0.000000 6.565861 7.674063 5.906574 5.065039 3.020227 4.695130 3.546212 1.547918 2.598919 0.000000 5.907064 7.673911 6.565500 5.064531 4.694412 3.020480 3.545849 2.598926 1.547969 2.818519 0.000000 4.387290 5.180308 3.518010 2.759953 1.205086 3.500248 1.417881 1.516644 2.437949 2.519127 3.603508 0.000000 3.518101 5.180348 4.386871 2.759904 3.500228 1.205089 1.417871 2.437951 1.516630 3.603986 2.519109 2.356216 0.000000 6.965390 7.936916 6.679518 5.126378 3.743415 4.488122 3.780198 2.520825 2.901705 1.507295 2.456592 3.167846 3.631210 0.000000 6.680082 7.936769 6.964754 5.126062 4.486707 3.744651 3.779965 2.901518 2.520977 2.456586 1.507286 3.630383 3.168395 1.335064 0.000000 1.800807 1.801650 1.800812 1.847262 3.849636 3.849279 2.737179 4.774372 4.774481 6.089595 6.089463 3.617726 3.617615 6.490046 6.489914 0.000000 5.184819 6.719254 4.480253 4.609961 2.778049 4.291341 3.026118 1.093052 2.192036 2.168486 3.359231 2.097475 3.146322 3.445405 3.871486 4.972775 0.000000 4.481379 6.720068 5.185372 4.610424 4.291983 2.777779 3.026566 2.192092 1.093041 3.358843 2.168461 3.146832 2.097525 3.871371 3.445391 4.973547 2.334863 0.000000 6.966891 7.734580 5.844693 5.242633 2.680848 5.457510 3.914774 2.168347 3.510560 1.091039 3.883739 2.648598 4.316418 2.165338 3.356998 6.242754 2.555452 4.247186 0.000000 7.204184 8.566860 6.627688 6.024388 3.953477 5.306561 4.418544 2.150369 2.974919 1.096503 2.984427 3.427881 4.265114 2.143600 2.871336 6.909045 2.380789 3.470857 1.757213 0.000000 6.628199 8.566859 7.204112 6.024077 5.306379 3.953334 4.418387 2.975235 2.150373 2.984517 1.096502 4.265048 3.427751 2.871292 2.143539 6.909081 3.471772 2.380473 4.069721 2.733618 0.000000 5.845141 7.734215 6.966460 5.241684 5.456567 2.680836 3.914111 3.510495 2.168381 3.883729 1.091040 4.315746 2.648316 3.357019 2.165350 6.242427 4.247483 2.555659 4.929193 4.069638 1.757193 0.000000 7.733033 8.378931 7.252123 5.568783 4.091004 5.297624 4.446425 3.421728 3.940346 2.244669 3.463411 3.785837 4.489440 1.085294 2.114968 7.069084 4.315893 4.938618 2.454150 2.869492 3.870463 4.264890 0.000000 7.252750 8.378684 7.732303 5.568256 5.295846 4.092543 4.446067 3.940122 3.421908 3.463412 2.244648 4.488424 3.786441 2.114971 1.085295 7.068869 4.938688 4.315987 4.264870 3.870545 2.869369 2.454155 2.468221 0.000000 C9H8Cl3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2981,1.4578,-1.0485;3.8623,-.0005,.9855;2.2975,-1.4578,-1.0488;1.0208,0,1.291;-.735,-2.2915,.2441;-.7343,2.2919,.2437;-.3726,.0001,.2967;-2.2737,-.7728,-.9011;-2.2738,.7735,-.9008;-3.5653,-1.4091,-.3327;-3.5651,1.4094,-.3314;-1.0704,-1.1779,-.0715;-1.0701,1.1783,-.0716;-4.0459,-.6679,.8886;-4.0457,.6671,.8892;2.3493,-.0001,.0074;-2.0907,-1.1669,-1.9041;-2.0914,1.168,-1.9037;-3.3849,-2.4646,-.1233;-4.3292,-1.3662,-1.1182;-4.3292,1.3674,-1.1168;-3.3845,2.4646,-.121;-4.3901,-1.2349,1.7476;-4.3898,1.2334,1.7488; 0.7554624 0.2310044 0.2098983 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= 728 RedAO= T EigKep= 1.22D-06 NBF= 728 NBsUse= 728 1.00D-06 EigRej= -1.00D+00 NBFU= 728 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= 808 807 807 807 808 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.03886528303 -2332.09653055174 -0.057665268708 -2332.09376292475 0.002767626991 -2332.09764037224 -0.003877447492 -2332.09773474586 -0.000094373617 -2332.09773680771 -0.000002061855 -2332.09773777215 -0.000000964440 -2332.09773784784 -0.000000075688 -2332.09773785317 -0.000000005325 -2332.09773785343 -0.000000000265 -2332.09773785371 -0.000000000276 -2332.09773785 11 2.325737492843e+03 -8.893402391808e+03 2.548094553636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323248910 LenY= 11322569110 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. PT4986.400S 2023-02-28T08:38:23.000 -101.58983 -101.58201 -101.58200 -88.92395 -19.13723 -19.13723 -14.40350 -10.39138 -10.31040 -10.31038 -10.20351 -10.20332 -10.18053 -10.18052 -10.17134 -10.17056 -9.50415 -9.49663 -9.49662 -8.00559 -7.26872 -7.26123 -7.26122 -7.25898 -7.25867 -7.25137 -7.25137 -7.25111 -7.25111 -5.97080 -5.96644 -5.95809 -1.09400 -1.07734 -0.98350 -0.95294 -0.86408 -0.85682 -0.85022 -0.80112 -0.76545 -0.75159 -0.67843 -0.65860 -0.62480 -0.61946 -0.55975 -0.52868 -0.52466 -0.52026 -0.49690 -0.49183 -0.49004 -0.47531 -0.45943 -0.44882 -0.44771 -0.42696 -0.41706 -0.40287 -0.39739 -0.39291 -0.38179 -0.37199 -0.36890 -0.35437 -0.35035 -0.34067 -0.34066 -0.32338 -0.32315 -0.31232 -0.30925 -0.29159 -0.27917 -0.25799 -0.07670 -0.04538 -0.04179 -0.03343 -0.02441 -0.00475 -0.00341 -0.00224 0.01464 0.02008 0.02409 0.02481 0.03713 0.04161 0.04232 0.04953 0.05205 0.06082 0.06505 0.07026 0.07042 0.07562 0.08345 0.08483 0.09311 0.09773 0.10115 0.10342 0.11134 0.11267 0.11380 0.11434 0.12551 0.12675 0.13360 0.13799 0.13873 0.14425 0.14575 0.14623 0.15094 0.15369 0.15998 0.16267 0.16437 0.16453 0.16940 0.17779 0.18291 0.18297 0.18681 0.19228 0.19242 0.19744 0.19980 0.20268 0.20493 0.21014 0.21233 0.22306 0.22358 0.22736 0.23178 0.23437 0.23509 0.23839 0.24161 0.24793 0.25325 0.25720 0.26284 0.26595 0.27224 0.27329 0.27864 0.28917 0.29037 0.29281 0.29399 0.30487 0.30927 0.31532 0.31714 0.31903 0.31923 0.32508 0.32656 0.33389 0.33513 0.33898 0.34536 0.34544 0.34732 0.35593 0.35643 0.36530 0.36561 0.37008 0.37701 0.37964 0.39309 0.39322 0.39969 0.40072 0.40572 0.40780 0.40941 0.41774 0.42667 0.42902 0.43342 0.43692 0.44266 0.44921 0.44999 0.45606 0.46292 0.46993 0.47295 0.47773 0.48250 0.48320 0.48364 0.51088 0.52281 0.52618 0.52860 0.53215 0.53335 0.53922 0.54718 0.54753 0.55240 0.56148 0.56869 0.56926 0.57487 0.57578 0.58344 0.58434 0.60225 0.61126 0.61277 0.61972 0.62109 0.62532 0.63070 0.63667 0.63939 0.64913 0.66251 0.66514 0.67762 0.68087 0.68595 0.68975 0.69330 0.69646 0.70028 0.71989 0.73268 0.73336 0.74389 0.74791 0.75485 0.76798 0.78119 0.78384 0.79103 0.79378 0.79800 0.80170 0.80702 0.81006 0.84052 0.85275 0.85623 0.86342 0.86678 0.87798 0.89310 0.89808 0.91869 0.93131 0.93246 0.94662 0.95187 0.96383 0.96569 0.98280 0.98444 0.98560 0.98739 1.00215 1.01660 1.02688 1.03477 1.03583 1.04607 1.05660 1.05785 1.07880 1.08142 1.08269 1.09013 1.09814 1.10266 1.10556 1.11127 1.11870 1.12015 1.12960 1.13002 1.13884 1.15176 1.15295 1.15637 1.15894 1.16316 1.16686 1.18007 1.18113 1.18802 1.19675 1.19772 1.19913 1.21161 1.21315 1.21623 1.22015 1.23344 1.23723 1.23999 1.24985 1.25402 1.25460 1.26872 1.27533 1.28180 1.28610 1.30324 1.30603 1.31753 1.32452 1.33497 1.33764 1.34477 1.35218 1.36110 1.36660 1.37058 1.37937 1.38259 1.39285 1.39362 1.40476 1.40503 1.41310 1.41997 1.42703 1.43542 1.45101 1.46495 1.47872 1.48738 1.49478 1.50992 1.51411 1.52122 1.53749 1.54034 1.54755 1.56697 1.57132 1.58186 1.58434 1.59311 1.59654 1.63061 1.64560 1.65082 1.66394 1.67137 1.70006 1.70645 1.70906 1.71336 1.73832 1.74630 1.75182 1.76089 1.77516 1.78051 1.78962 1.79764 1.81061 1.81984 1.83243 1.84794 1.86025 1.86834 1.86924 1.88536 1.89886 1.90747 1.92257 1.94676 1.96035 1.96794 1.97554 1.98168 1.98311 1.99372 2.02040 2.03631 2.05390 2.05513 2.06036 2.06358 2.07033 2.08479 2.08530 2.09059 2.09944 2.10806 2.11235 2.11445 2.12410 2.13723 2.14848 2.15066 2.16267 2.17718 2.18780 2.19241 2.20332 2.22764 2.24747 2.25383 2.27565 2.27883 2.28846 2.29822 2.29882 2.30460 2.30889 2.32415 2.32751 2.34160 2.34765 2.35205 2.36852 2.38834 2.39300 2.40587 2.42002 2.44346 2.46804 2.46901 2.48948 2.49741 2.51772 2.53440 2.54682 2.54838 2.58564 2.58931 2.63070 2.65397 2.67981 2.68589 2.69603 2.73470 2.74490 2.76898 2.79154 2.82854 2.83834 2.84844 2.86627 2.86914 2.87522 2.90242 2.91161 2.91824 2.92027 2.92518 2.94082 2.95713 2.96005 2.99268 3.00919 3.01055 3.02492 3.05311 3.06224 3.07507 3.08194 3.08966 3.11710 3.15050 3.16057 3.16914 3.18075 3.18786 3.18849 3.19407 3.20928 3.22502 3.23652 3.25353 3.27247 3.27619 3.28594 3.28890 3.30424 3.30875 3.33002 3.36227 3.38064 3.38875 3.39528 3.40094 3.40315 3.41793 3.42487 3.43342 3.43758 3.45545 3.46371 3.48835 3.50992 3.53674 3.56725 3.61050 3.61613 3.61895 3.62964 3.64278 3.65134 3.67153 3.67843 3.68701 3.71576 3.72522 3.72935 3.76836 3.78874 3.80272 3.84086 3.84840 3.85322 3.85411 3.87200 3.90847 3.92885 3.94617 3.95970 3.96326 4.01194 4.02702 4.03852 4.05178 4.10057 4.11491 4.15903 4.17229 4.18457 4.20349 4.20535 4.26051 4.27667 4.28572 4.31411 4.34324 4.34970 4.37189 4.41861 4.42875 4.44152 4.46276 4.47584 4.48334 4.52039 4.54385 4.57881 4.58610 4.59554 4.62241 4.63425 4.65090 4.65671 4.67663 4.70206 4.71919 4.72003 4.73041 4.74532 4.79920 4.81012 4.84119 4.85825 4.87270 4.87772 4.92697 4.94517 4.97586 5.04149 5.06776 5.08607 5.09636 5.11152 5.12274 5.13580 5.14372 5.14382 5.16568 5.17768 5.18418 5.19297 5.20499 5.21655 5.22144 5.25723 5.27965 5.28140 5.31066 5.32937 5.33004 5.37514 5.43104 5.46670 5.52924 5.53888 5.56114 5.57341 5.59954 5.60066 5.62696 5.63899 5.64721 5.68880 5.69770 5.73086 5.73816 5.75068 5.76945 5.81476 5.83408 5.86580 5.88222 5.94975 5.99783 6.11973 6.33474 6.34169 6.58856 6.65927 6.72337 6.84387 7.09295 7.11655 7.12588 7.15699 7.18419 7.20229 7.24819 7.28439 7.32737 7.33738 7.37658 7.38136 7.41356 7.43985 7.46182 7.47743 7.48716 7.51999 7.58623 7.58804 7.60298 7.64031 7.65753 7.70684 7.72883 7.77808 7.82423 7.83177 7.84020 7.86674 7.92101 7.98210 8.08326 8.16004 8.17923 8.23452 8.28036 8.31008 8.36980 8.38235 8.48645 8.50670 8.61036 8.61688 8.90890 9.08844 9.94371 9.99256 10.00210 10.41697 10.52036 10.71988 11.02661 11.31893 14.39743 14.41000 14.42763 14.45009 14.68169 14.68766 14.83301 14.83684 15.04616 15.07716 17.50138 17.79461 17.86145 23.48246 24.15009 24.43795 24.51665 24.51733 24.55699 25.05977 25.12176 25.77283 25.98303 26.04435 26.05538 26.24916 26.48844 26.60242 27.75969 27.87115 27.99211 35.97008 50.45363 50.48169 189.54215 215.98341 216.03659 216.03760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.434216 -0.357475 -0.434245 -0.342591 -0.810652 -0.810586 -0.237725 -0.153495 -0.153943 -0.225785 -0.225954 0.928041 0.927809 -0.111611 -0.111532 1.340218 0.132083 0.132110 0.161988 0.163574 0.163609 0.161990 0.149190 0.149200 -0.00000 -4.5509 0.0005 -2.5977 5.2401 -106.2899 -134.6104 -114.0219 -0.0053 5.8464 0.0031 12.0175 -16.3030 4.2855 -0.0053 5.8464 0.0031 -0.7502 -0.0101 -7.2960 5.5204 0.0056 -1.2516 -3.1216 0.0034 -14.4746 -0.0060 -4913.1417 -1281.4300 -651.8595 -0.0294 73.9936 -0.0002 0.0107 12.2497 0.0031 -985.7268 -884.7768 -294.2842 -0.0119 -11.9913 -0.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Single Point captan CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0977379 RMSD=6.653e-09 Dipole=1.9679195,-0.001572,0.6144555 Quadrupole=10.490776,-12.1208532,1.6300772,-0.0113378,2.7435105,-0.0224119 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.9355601551 1.4569074841 1.5240532213 0 -3.9001674771 0.0017078027 -0.1291635236 0 -1.936397402 -1.4586818423 1.5204168766 0 -1.1902226249 0.0020914335 -1.0366846049 0 0.7481038322 -2.2912522805 -0.3935700033 0 0.7496885207 2.2921223452 -0.386940926 0 0.3839181544 0.0005275533 -0.3642303983 0 2.497268662 -0.7744609692 0.3971887508 0 2.4980014418 0.7718363533 0.3988990972 0 3.6366608955 -1.410210172 -0.4356723224 0 3.6375995877 1.4083075585 -0.433224089 0 1.1439183324 -1.1781577433 -0.1556959341 0 1.144797016 1.178055414 -0.1524538187 0 3.8446472321 -0.6674270528 -1.7306444781 0 3.8450121826 0.6676365448 -1.7294872674 0 -2.2126317529 0.000468174 0.5018389753 0 2.5333062866 -1.1698435558 1.4155876897 0 2.5350472953 1.165017086 1.4181023521 0 3.4150873557 -2.4653358233 -0.6029507374 0 4.5511813028 -1.3685403758 0.1678467353 0 4.5522154835 1.365076143 0.170039141 0 3.4166294873 2.4638550109 -0.5986336008 0 3.9963941544 -1.2332532079 -2.6442508467 0 3.997080372 1.2349663425 -2.64210815