Gaussian 16 GINC-DEPAZ14 APULGAR Optimization cyazofamid CONF4 octanol EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 84 84 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H13ClN4O2S)] C1[X(C13H13ClN4O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 311.6826999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.351,-3.3282,-.3552;-1.7094,1.2154,-.3403;-1.2222,1.8515,-1.5349;-3.1206,1.0412,-.1038;-1.1613,-.4428,-.4118;-.9405,1.7716,.9412;-1.2166,-2.6456,-.6026;-4.4703,-1.6886,-.9654;.1393,-.8729,-.298;1.3134,-.0271,-.0703;-1.9352,-1.5549,-.596;.0483,-2.2337,-.4189;1.9139,-.0157,1.1874;1.873,.7216,-1.0994;-.0373,2.9137,.8691;-1.3704,1.334,2.2629;3.616,1.5053,.3873;3.0469,.7466,1.4106;3.013,1.4776,-.8668;4.8395,2.3305,.6446;-3.3398,-1.5742,-.7867;1.4892,-.603,1.9921;1.4322,.7034,-2.0878;.3603,3.0494,-.1308;.7955,2.7306,1.5449;-.5503,3.8269,1.173;-.4979,1.3276,2.913;-1.7706,.3221,2.2436;-2.1223,2.0038,2.681;3.5002,.7479,2.395;3.4416,2.051,-1.6799;5.2572,2.7303,-.2783;4.6123,3.1758,1.2974;5.6162,1.7462,1.1398; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880939/Gau-4007.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880939/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octanol/ #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 cyazofamid CONF4 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 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.7027 1.4384 1.4414 1.7479 1.5946 1.3746 1.3673 1.4579 1.4571 1.3063 1.3429 1.1503 1.4648 1.3692 1.3938 1.3902 1.4176 1.3836 1.083 1.3875 1.0824 1.0846 1.088 1.0906 1.0881 1.0884 1.0903 1.3953 1.3917 1.498 1.0838 1.0834 1.0891 1.092 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 121.4218 106.2198 110.4785 101.4826 112.4809 102.2694 126.1705 126.8398 106.9892 122.158 118.8146 117.5712 105.1493 126.1984 103.9343 129.8548 119.3625 121.2379 119.3454 111.6196 126.1604 122.2094 121.9076 125.7854 112.3069 120.1951 119.8086 119.9959 120.0055 120.194 119.7918 111.7546 108.1605 110.5342 108.2465 108.9436 109.1392 107.8887 111.8143 111.5199 107.4531 109.1167 108.9298 118.2515 120.4414 121.3061 121.0104 119.3246 119.6641 121.1883 119.1803 119.6305 111.7088 111.0565 111.3758 107.5903 107.9497 106.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 8 8 21 21 11 11 4 4 -1 -2 185.0811 estimate D2E/DX2|estimate D2E/DX2 180.0277 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 D69 D70 D71 D72 D73 D74 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 68.9659 -110.7293 -163.2182 17.0866 -46.8919 133.4129 8.8979 174.7889 -130.2865 35.6045 121.6256 -72.4833 1.2042 -179.9791 -179.0509 -0.2342 179.8899 1.057 0.1472 -178.6857 -24.0873 -143.1447 97.4274 169.8551 50.7978 -68.6302 149.2649 31.3174 -90.9209 -44.1975 -162.145 75.6167 0.011 178.8973 179.932 -0.1712 105.6942 -77.0008 -72.8096 104.4954 -179.8516 0.2563 -1.0956 179.0124 178.1028 -2.1128 0.7463 -179.4693 -177.7458 1.178 -0.4404 178.4834 -0.572 179.778 179.644 -0.006 -0.046 179.61 -178.9741 0.6819 0.0833 179.7321 179.7419 -0.6093 0.2261 -179.4284 -179.4293 0.9162 170.578 -69.3008 49.7781 -9.774 110.3471 -130.574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 556 A 891 577 2076.0568772407 34 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= 556 RedAO= T EigKep= 1.06D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.33D-07 NBFU= 554 Berny optimization. local minimum Step number 48 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00128 0.00253 0.00341 0.00424 0.00754 0.01572 0.01842 0.01876 0.01958 0.02117 0.02195 0.02213 0.02232 0.02241 0.02283 0.02330 0.02432 0.02748 0.03153 0.04577 0.05201 0.06074 0.07137 0.07342 0.07457 0.07911 0.07938 0.08257 0.09315 0.11143 0.12444 0.14077 0.15328 0.15458 0.15912 0.15949 0.15972 0.15999 0.16006 0.16045 0.16094 0.16160 0.16365 0.16576 0.17356 0.19087 0.20728 0.21246 0.21989 0.22992 0.24050 0.24180 0.24730 0.25102 0.25316 0.25588 0.26733 0.27773 0.29439 0.31794 0.32647 0.34228 0.34525 0.34718 0.34797 0.34846 0.34954 0.35034 0.35182 0.35271 0.35547 0.35594 0.35629 0.35907 0.36126 0.36949 0.38506 0.39712 0.42919 0.43171 0.43266 0.45619 0.46254 0.46846 0.47256 0.47331 0.48546 0.50457 0.53418 0.54756 0.61730 0.82579 0.86865 1.01046 1.34299 -5.81547602e-11 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D69 D70 D71 D72 D73 D74 3.27103 2.73804 2.74296 3.40874 3.05416 2.63032 2.62037 2.78796 2.78378 2.49748 2.55318 2.18211 2.77250 2.61013 2.64805 2.64530 2.67770 2.62744 2.04826 2.62790 2.04476 2.05214 2.05982 2.06243 2.06688 2.05745 2.06036 2.64711 2.64587 2.84591 2.05053 2.05048 2.06476 2.07147 2.06489 2.11597 1.85784 1.92620 1.75763 1.92435 1.85615 2.20558 2.20462 1.86479 2.13111 2.05693 2.03226 1.83903 2.20640 1.81348 2.26324 2.07875 2.12513 2.07863 1.94286 2.21120 2.12888 2.11405 2.20428 1.96457 2.09955 2.08942 2.09415 2.09631 2.09290 2.09397 1.92842 1.93272 1.86551 1.91821 1.90022 1.91784 1.92839 1.93092 1.87629 1.92220 1.91288 1.89220 2.06236 2.11028 2.11037 2.11265 2.08336 2.08717 2.11659 2.08076 2.08582 1.94461 1.92726 1.94510 1.87472 1.89441 1.87491 3.22697 3.13118 1.12290 -2.17423 -2.93838 0.04768 -0.93119 2.05486 -0.26078 -3.01537 -2.64491 0.88368 1.74743 -1.00716 -0.11739 3.01302 -3.12819 0.00222 -3.01855 0.14646 -0.00766 -3.12583 0.30712 -1.82242 2.37214 3.06683 0.93729 -1.15134 1.58775 -0.54559 -2.60873 -1.18874 2.96111 0.89797 0.00970 3.12915 -3.12586 -0.00837 2.12905 -1.05234 -0.99843 2.10336 3.11974 0.00375 -0.03354 3.13365 3.12456 -0.02974 0.02170 -3.13261 -3.12418 0.01549 -0.02239 3.11728 -0.00379 3.13458 -3.13264 0.00574 0.00524 3.14109 -3.13443 0.00142 -0.01330 3.13151 3.10829 -0.03008 0.01259 -3.12323 -3.10900 0.03836 2.64462 -1.55671 0.52569 -0.51753 1.56433 -2.63645 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 3.27103 2.73804 2.74296 3.40874 3.05415 2.63032 2.62037 2.78796 2.78378 2.49748 2.55318 2.18211 2.77250 2.61013 2.64805 2.64530 2.67770 2.62744 2.04826 2.62790 2.04476 2.05214 2.05982 2.06243 2.06688 2.05745 2.06036 2.64711 2.64587 2.84591 2.05053 2.05048 2.06476 2.07147 2.06489 2.11597 1.85784 1.92620 1.75764 1.92435 1.85615 2.20558 2.20462 1.86479 2.13111 2.05693 2.03225 1.83903 2.20640 1.81348 2.26324 2.07875 2.12513 2.07863 1.94286 2.21120 2.12888 2.11405 2.20428 1.96457 2.09955 2.08942 2.09415 2.09631 2.09290 2.09397 1.92843 1.93272 1.86551 1.91821 1.90022 1.91784 1.92838 1.93092 1.87629 1.92220 1.91288 1.89220 2.06236 2.11028 2.11036 2.11265 2.08336 2.08717 2.11659 2.08076 2.08582 1.94461 1.92726 1.94510 1.87472 1.89442 1.87491 3.22697 3.13119 1.12288 -2.17427 -2.93839 0.04764 -0.93121 2.05482 -0.26082 -3.01538 -2.64495 0.88367 1.74739 -1.00717 -0.11741 3.01300 -3.12819 0.00222 -3.01854 0.14648 -0.00766 -3.12584 0.30715 -1.82239 2.37217 3.06683 0.93729 -1.15133 1.58776 -0.54558 -2.60872 -1.18870 2.96114 0.89800 0.00970 3.12915 -3.12586 -0.00836 2.12907 -1.05233 -0.99842 2.10336 3.11974 0.00374 -0.03354 3.13364 3.12455 -0.02975 0.02170 -3.13261 -3.12417 0.01549 -0.02238 3.11728 -0.00379 3.13459 -3.13264 0.00574 0.00524 3.14108 -3.13442 0.00142 -0.01330 3.13151 3.10828 -0.03009 0.01259 -3.12323 -3.10899 0.03837 2.64459 -1.55675 0.52566 -0.51756 1.56429 -2.63649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000196 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.699185e-11 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.731 1.4489 1.4515 1.8038 1.6162 1.3919 1.3866 1.4753 1.4731 1.3216 1.3511 1.1547 1.4671 1.3812 1.4013 1.3998 1.417 1.3904 1.0839 1.3906 1.082 1.0859 1.09 1.0914 1.0937 1.0888 1.0903 1.4008 1.4001 1.506 1.0851 1.0851 1.0926 1.0962 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 121.2361 106.4461 110.3633 100.705 110.2571 106.3493 126.3703 126.3157 106.8446 122.1037 117.8535 116.4399 105.3684 126.4173 103.9048 129.6742 119.1038 121.7609 119.0967 111.3177 126.6924 121.9761 121.126 126.2961 112.5616 120.2952 119.7148 119.9861 120.1098 119.9145 119.9755 110.4905 110.7369 106.8857 109.9053 108.8747 109.8843 110.4884 110.6335 107.5034 110.1338 109.6001 108.4151 118.1646 120.9103 120.915 121.0458 119.3678 119.5861 121.2715 119.2189 119.5087 111.4182 110.424 111.446 107.4137 108.5418 107.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 4 -1 184.8918 -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 D68 D69 D70 D71 D72 D73 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 64.3374 -124.5741 -168.3568 2.7316 -53.3534 117.735 -14.9414 -172.7677 -151.5423 50.6313 100.1205 -57.7059 -6.7259 172.6334 -179.2323 0.127 -172.9504 8.3916 -0.4388 -179.0967 17.5969 -104.4169 135.9137 175.7165 53.7027 -65.9667 90.9712 -31.2603 -149.4692 -68.1096 169.6589 51.4499 0.5558 179.2872 -179.0985 -0.4794 121.9859 -60.2947 -57.2061 120.5134 178.7481 0.2147 -1.9218 179.5449 179.0243 -1.7043 1.2433 -179.4852 -179.0023 0.8876 -1.2827 178.6072 -0.2174 179.5984 -179.4868 0.329 0.3005 179.9709 -179.5894 0.0811 -0.7622 179.4224 178.092 -1.7234 0.7215 -178.948 -178.1326 2.1979 151.5253 -89.1931 30.1201 -29.6522 89.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460040134 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.351,-3.3282,-.3552;-1.7094,1.2154,-.3403;-1.2222,1.8515,-1.5349;-3.1206,1.0412,-.1038;-1.1613,-.4428,-.4118;-.9405,1.7716,.9412;-1.2166,-2.6456,-.6026;-4.4703,-1.6886,-.9654;.1393,-.8729,-.298;1.3134,-.0271,-.0703;-1.9352,-1.5549,-.596;.0483,-2.2337,-.4189;1.9139,-.0157,1.1874;1.873,.7216,-1.0994;-.0373,2.9137,.8691;-1.3704,1.334,2.2629;3.616,1.5053,.3873;3.0469,.7466,1.4106;3.013,1.4776,-.8668;4.8395,2.3305,.6446;-3.3398,-1.5742,-.7867;1.4892,-.603,1.9921;1.4322,.7034,-2.0878;.3603,3.0494,-.1308;.7955,2.7306,1.5449;-.5503,3.8269,1.1731;-.4979,1.3276,2.913;-1.7706,.3221,2.2436;-2.1223,2.0038,2.681;3.5002,.7479,2.395;3.4416,2.051,-1.6799;5.2572,2.7303,-.2783;4.6123,3.1758,1.2974;5.6162,1.7462,1.1398; 0.000000 5.478244 0.000000 5.902741 1.438384 0.000000 6.256993 1.441374 2.511616 0.000000 3.826305 1.747903 2.555119 2.477053 0.000000 5.739304 1.594633 2.493337 2.525503 2.604352 0.000000 2.668231 3.901210 4.592722 4.179335 2.211803 4.687362 0.000000 6.078499 4.055439 4.838058 3.164819 3.578860 5.297882 3.410918 0.000000 2.738649 2.789366 3.287214 3.785236 1.374562 3.113631 2.252485 4.728541 0.000000 3.313597 3.279375 3.478978 4.560971 2.532477 3.055909 3.679763 6.083832 1.464833 0.000000 3.741922 2.791186 3.604561 2.896001 1.367335 3.797047 1.306261 2.565358 2.203943 3.628190 0.000000 1.702684 3.871956 4.421321 4.567907 2.161129 4.343924 1.342865 4.584041 1.369176 2.567285 2.103910 0.000000 3.697219 4.120472 4.553277 5.303815 3.492385 3.376797 4.463274 6.942031 2.467896 1.393772 4.512815 3.313658 0.000000 4.150592 3.695150 3.323673 5.101892 3.321995 3.630766 4.596796 6.787128 2.488088 1.390213 4.465228 3.539267 2.403012 0.000000 6.510630 2.672684 2.883032 3.736275 3.764349 1.457926 5.870551 6.648237 3.966340 3.369789 5.071201 5.306809 3.534101 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2.154198 1.085093 3.389680 2.732669 8.034542 2.464260 4.950637 4.854097 3.502784 5.139809 4.799834 6.493367 5.829613 0.000000 6.218074 5.205275 4.294052 6.619481 5.299837 5.227237 6.795845 8.721429 4.643385 3.396242 6.555936 5.744328 3.864095 2.141113 4.331694 6.377927 2.152759 3.389209 1.085067 2.730878 7.693717 4.947988 2.460939 3.596327 4.063905 5.109331 6.229648 7.163483 6.866800 4.290991 0.000000 7.263287 7.210503 6.532910 8.660122 7.199312 6.803157 8.466596 10.775978 6.286549 4.840548 8.432556 7.233811 4.560559 4.063919 5.631437 7.683568 2.159538 3.393607 2.690909 1.092624 9.688871 5.500844 4.752575 5.171509 5.024892 6.167632 7.339632 8.633457 7.964579 3.717686 2.484466 0.000000 7.537874 6.787126 6.319669 8.194793 7.019990 6.015598 8.482087 10.568695 6.242143 4.800298 8.315084 7.309313 4.286828 4.290573 4.680202 6.759863 2.149830 3.044188 3.046828 1.096174 9.511761 5.107626 5.112355 4.427901 4.029259 4.979530 6.467813 7.794405 6.832066 3.155854 3.162027 1.764171 0.000000 6.900463 7.520052 7.168196 8.944400 7.329193 6.853123 8.374442 10.924953 6.278589 4.842334 8.484409 7.082620 4.065468 4.562039 5.713927 7.418596 2.159934 2.693568 3.391948 1.092691 9.804791 4.759632 5.497393 5.586143 4.853044 6.185650 6.885976 8.416826 7.621817 2.491659 3.712683 1.774011 1.764348 0.000000 C13H13ClN4O2S 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0543,3.7094,.2503;1.2875,-1.6738,-.3904;.5711,-2.0024,-1.6062;2.6969,-1.9863,-.2394;1.3314,.127,-.2945;.4607,-2.1783,.9034;2.1504,2.1841,.0208;4.9353,.2249,-.3337;.2351,.973,-.1535;-1.1782,.5812,-.1928;2.4656,.9155,-.1742;.7998,2.2186,.0398;-1.9947,.8637,.9104;-1.7437,-.0248,-1.3209;-.9589,-2.5715,.8223;.9578,-1.7865,2.2336;-3.913,-.1047,-.2239;-3.3422,.5216,.8915;-3.0925,-.3633,-1.3285;-5.3628,-.5123,-.2247;3.8116,.4828,-.2685;-1.5691,1.3404,1.7858;-1.1303,-.2282,-2.1887;-1.2408,-2.7675,-.2079;-1.5991,-1.7949,1.2409;-1.0664,-3.4919,1.399;.5006,-.845,2.5511;2.0425,-1.6923,2.2254;.6862,-2.5787,2.9316;-3.9593,.7415,1.7566;-3.5159,-.832,-2.2108;-5.7778,-.5083,-1.2354;-5.4747,-1.5281,.1718;-5.9647,.1513,.4008; 0.3800218 0.2359764 0.1686331 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.03D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 -4.99326424e+00 -1.55861774e+00 1.69565372e+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 25 26 27 28 29 30 31 32 33 34 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010829715 -0.009865402 0.000515276 0.001509318 0.001145824 0.003134341 0.005360394 0.007621572 -0.012335500 -0.014757193 -0.000236565 0.001771296 -0.001652272 0.004808175 0.000584919 0.003037281 0.001196000 0.001876208 -0.000911222 -0.015685849 -0.001356619 -0.009677436 -0.000763858 -0.001136516 0.009824935 0.003333835 0.000724882 -0.001452552 -0.001287049 -0.000286766 -0.019390951 0.000153602 -0.002655654 0.001798901 0.000788567 0.000829047 -0.001196798 -0.001962015 0.004556836 -0.001210892 0.000471447 -0.004975026 0.005804073 0.007594134 0.000216003 -0.001796714 -0.002668886 0.008157521 0.001979160 0.001350299 0.000400522 0.001422388 -0.000608132 0.004194779 0.001071428 0.002382037 -0.003789726 0.003211153 0.002023571 -0.000062324 0.007680291 -0.000092092 0.000551667 -0.000652450 -0.000566523 0.000399701 -0.001364338 0.000127478 -0.000377856 -0.000570389 -0.001330711 -0.001806492 0.001307730 -0.001327847 0.000807785 -0.001843678 0.001239647 0.000609278 0.001951043 0.000097679 0.000549306 -0.000953328 -0.001192180 -0.001973347 -0.001524937 0.001549620 -0.000184483 0.000725982 0.000174613 0.000974938 0.000608502 0.000638687 -0.000779373 0.000531557 0.000676116 -0.001908047 -0.000961198 0.001711021 0.001605477 0.001262495 -0.001496814 0.001167946 0.019390951 0.004390049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1731.29419480719 -1731.29419657835 -0.000001771164 -1731.29419656002 0.000000018332 -1731.29419660452 -0.000000044502 -1731.29419660539 -0.000000000869 -1731.29419660561 -0.000000000216 -1731.29419660573 -0.000000000124 -1731.29419660569 0.000000000042 -1731.29419660560 0.000000000090 -1731.29419660590 -0.000000000299 -1731.29419660581 0.000000000092 -1731.29419661 11 1.726074947064e+03 -8.184528155494e+03 2.670348306829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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) PT345915.300S 2022-06-15T16:47:22.000 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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.344857 0.450677 -0.154977 -0.167103 -0.211709 -0.033205 0.041717 -0.293425 0.904200 0.725719 1.379823 -0.658734 -1.091862 -0.189057 -0.452078 -0.352000 0.612541 -0.579393 -0.751978 -0.482031 -1.391677 0.165213 0.168797 0.208237 0.190577 0.196276 0.190648 0.214703 0.205373 0.154725 0.152637 0.157008 0.177400 0.168102 -0.00000 -101.57399 -89.12505 -19.16394 -19.16036 -14.42153 -14.38807 -14.34966 -14.33778 -10.29513 -10.27407 -10.25492 -10.24043 -10.21689 -10.21216 -10.20434 -10.19509 -10.18877 -10.18708 -10.18049 -10.17963 -10.16520 -9.48857 -8.18373 -7.25340 -7.24324 -7.24295 -6.14718 -6.14584 -6.14526 -1.17783 -1.06747 -1.06107 -0.97801 -0.93652 -0.93256 -0.88740 -0.87010 -0.81087 -0.77512 -0.75970 -0.75540 -0.74176 -0.71089 -0.68179 -0.64223 -0.63070 -0.61801 -0.58900 -0.57958 -0.55448 -0.53842 -0.52401 -0.51605 -0.49750 -0.48284 -0.47387 -0.47121 -0.47065 -0.46768 -0.43263 -0.43167 -0.42962 -0.42623 -0.41707 -0.40548 -0.39935 -0.39779 -0.39468 -0.38935 -0.38532 -0.38366 -0.37295 -0.36429 -0.36095 -0.35712 -0.35317 -0.34811 -0.33653 -0.33309 -0.32140 -0.28816 -0.27423 -0.26784 -0.24382 -0.07479 -0.03374 -0.02625 -0.02212 -0.00958 -0.00190 0.00679 0.01072 0.01347 0.01851 0.02290 0.03049 0.03247 0.03552 0.04173 0.04688 0.04823 0.05365 0.05511 0.05824 0.06219 0.06734 0.06926 0.07236 0.07381 0.07788 0.08073 0.08341 0.08868 0.09251 0.09689 0.10003 0.10274 0.10831 0.11054 0.11443 0.11867 0.12161 0.12341 0.12810 0.13055 0.13681 0.13938 0.14037 0.14479 0.14873 0.14973 0.15183 0.15749 0.16343 0.16793 0.17170 0.17275 0.17668 0.17927 0.18291 0.18879 0.18924 0.19225 0.19595 0.19789 0.20330 0.20892 0.20967 0.21489 0.21520 0.22001 0.22416 0.22628 0.22952 0.23234 0.23407 0.23664 0.24028 0.24367 0.24669 0.24852 0.25163 0.25452 0.25589 0.25943 0.26465 0.26683 0.26909 0.27429 0.27585 0.28012 0.28205 0.28504 0.28744 0.29327 0.29466 0.29779 0.30170 0.30704 0.30802 0.30976 0.31726 0.32468 0.32773 0.33314 0.33401 0.33489 0.33742 0.34229 0.34998 0.35264 0.35698 0.36836 0.36917 0.37165 0.37840 0.38507 0.39986 0.40701 0.40981 0.41778 0.42197 0.43510 0.44060 0.44302 0.45639 0.46371 0.46502 0.47518 0.48210 0.48781 0.49188 0.50123 0.51980 0.52334 0.53435 0.53897 0.55130 0.55592 0.56299 0.56626 0.57401 0.57565 0.58425 0.59264 0.60096 0.60498 0.61791 0.61851 0.62805 0.63353 0.63684 0.64483 0.64620 0.65622 0.65905 0.67118 0.67341 0.67818 0.68535 0.69301 0.70277 0.70751 0.70982 0.71433 0.71709 0.72150 0.72755 0.73423 0.73718 0.74254 0.75372 0.76093 0.77170 0.77388 0.78420 0.79059 0.80288 0.81196 0.81936 0.82595 0.83374 0.84459 0.85236 0.85633 0.86740 0.87365 0.88123 0.88216 0.88696 0.89262 0.89885 0.90830 0.91341 0.91921 0.92386 0.93441 0.94647 0.95019 0.95961 0.96778 0.97147 0.97266 0.97969 0.98898 0.99669 1.00594 1.01035 1.01409 1.02960 1.03684 1.04461 1.05193 1.05864 1.07701 1.08819 1.09424 1.09744 1.10844 1.12036 1.12841 1.13678 1.14442 1.15815 1.16323 1.17122 1.17648 1.18660 1.19023 1.21645 1.22856 1.24698 1.25909 1.26909 1.29005 1.29970 1.30949 1.32245 1.33083 1.34896 1.36127 1.36918 1.37318 1.38210 1.39948 1.41536 1.42441 1.45195 1.46277 1.47734 1.48096 1.49110 1.50239 1.52206 1.52811 1.52947 1.53532 1.55028 1.55955 1.56421 1.57326 1.58167 1.58262 1.59231 1.59261 1.59877 1.60889 1.62157 1.62248 1.64409 1.65468 1.65844 1.67179 1.68399 1.68474 1.70088 1.70538 1.71207 1.72707 1.73475 1.74534 1.75017 1.77695 1.79483 1.80612 1.81358 1.82335 1.83419 1.84678 1.85411 1.87747 1.88636 1.89836 1.91428 1.92560 1.94285 1.94798 1.96278 1.96884 1.97780 1.99600 2.02219 2.02434 2.03036 2.04758 2.05799 2.06164 2.07440 2.07708 2.08743 2.09422 2.09565 2.10674 2.12880 2.15111 2.16982 2.18243 2.19151 2.20120 2.21435 2.23405 2.25903 2.27196 2.30118 2.33068 2.33390 2.36087 2.37451 2.38045 2.41937 2.42674 2.43093 2.43507 2.44450 2.45200 2.45540 2.47843 2.52580 2.53300 2.53757 2.54052 2.55429 2.55530 2.56465 2.58185 2.58757 2.60179 2.60412 2.61161 2.62049 2.63492 2.65607 2.66409 2.68313 2.69630 2.70767 2.71576 2.72104 2.73435 2.73955 2.74532 2.75202 2.76791 2.78153 2.78801 2.79000 2.80327 2.81855 2.82828 2.83770 2.84581 2.85122 2.85566 2.85880 2.86973 2.88105 2.89381 2.90028 2.91636 2.92961 2.93485 2.94842 2.95809 2.96352 2.98706 3.00164 3.00410 3.02433 3.04719 3.05175 3.07086 3.10628 3.11207 3.12443 3.13590 3.17053 3.20011 3.21355 3.23670 3.31489 3.37229 3.38979 3.44475 3.45897 3.48747 3.49847 3.53835 3.58663 3.59427 3.62044 3.65946 3.66484 3.71289 3.76672 3.78242 3.79423 3.80934 3.81909 3.82874 3.83198 3.88604 3.92839 3.93289 3.99468 3.99788 4.03756 4.05050 4.15596 4.17160 4.26835 4.38503 4.43577 4.49906 4.53022 4.64189 4.73263 4.79013 4.84551 5.03170 5.05885 5.08034 5.12466 5.14832 5.25271 5.32080 8.21161 9.80726 17.35621 17.41569 17.56704 23.65725 23.75671 23.79867 23.93725 23.93892 23.94762 23.95784 23.99151 24.02695 24.08135 24.10201 24.18261 24.49048 25.87289 26.16454 26.76793 35.43815 35.48707 35.66772 35.88571 49.86626 49.90925 189.33160 215.80562 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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.456161 0.434571 -0.147583 -0.208002 -0.061012 -0.049117 0.042464 -0.273824 0.897065 0.505408 1.374448 -0.872486 -1.115462 0.033744 -0.484673 -0.385236 0.752767 -0.700131 -0.576075 -0.490677 -1.513774 0.165131 0.174706 0.208952 0.203773 0.198671 0.205470 0.209910 0.195548 0.155451 0.156130 0.162368 0.184449 0.160860 -0.00000 -4.83263679e+00 -1.53785074e+00 2.02428948e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.2833 -3.9088 5.1452 13.8792 -164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102 -18.3271 0.1722 18.1549 4.1601 4.2873 -8.6102 -297.9862 -55.9929 21.0897 -37.7299 -17.5334 18.6359 -5.8026 -12.9580 26.8498 -15.6593 -6039.5367 -2770.0506 -742.8806 21.7680 73.8180 -40.8295 -53.6542 24.0221 -31.4105 -1421.8948 -959.1477 -571.6230 18.2777 -3.9555 -12.1714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1731.2941966 1.592E-9 2.155E-6 -12.4503714,-0.1460986,12.59647,-1.9677063,-8.3751267,3.7110985 C01 [X(C13H13Cl1N4O2S1)] 3.7536535 2.8986538 2.7064743 -0.000003588 -0.000000457 -0.000004153 0.000001007 0.000001163 0.000000871 -0.000000460 0.000003745 0.000002538 -0.000000571 0.000004299 0.000002561 -0.000002471 0.000003470 -0.000000714 0.000001235 0.000001002 0.000002847 -0.000003090 0.000002492 -0.000001725 -0.000002931 0.000005789 0.000000233 -0.000001304 0.000000788 -0.000000619 -0.000000785 -0.000000149 -0.000001077 -0.000002234 0.000003181 -0.000001003 -0.000003201 0.000000958 -0.000003395 -0.000000756 -0.000001811 -0.000001763 -0.000000677 0.000000949 -0.000000643 0.000001893 -0.000000651 0.000002222 0.000000901 0.000001075 0.000001085 0.000001223 -0.000003580 -0.000000733 0.000000984 -0.000002808 -0.000001710 -0.000000455 -0.000000920 -0.000000658 0.000001510 -0.000003678 -0.000000683 -0.000002703 0.000004516 0.000000402 -0.000000389 -0.000002512 -0.000001999 -0.000001008 0.000001582 -0.000000156 0.000002177 0.000000741 0.000002315 0.000001971 -0.000001225 0.000001117 0.000003282 -0.000000521 0.000003195 0.000001191 -0.000000561 0.000000597 0.000000909 0.000001149 0.000002119 0.000002363 -0.000000326 0.000002792 0.000000885 -0.000004708 -0.000001880 0.000000248 -0.000000562 -0.000000063 0.000000758 -0.000003425 -0.000000826 0.000002750 -0.000003818 0.000000322 0.000001336 -0.000005184 -0.000001417 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3392,-3.3678,.1406;-1.6706,1.2935,-.4936;-.9738,1.9347,-1.5902;-3.1097,1.1061,-.5232;-1.11,-.4208,-.465;-1.2197,1.9432,.9159;-1.2108,-2.651,-.3321;-4.4355,-1.7101,-.9919;.1847,-.8616,-.2063;1.3749,-.0196,-.042;-1.9141,-1.5489,-.525;.0592,-2.2351,-.1327;2.106,-.0982,1.1509;1.8265,.8252,-1.0627;-.0193,2.7918,1.0397;-1.7037,1.3069,2.1532;3.6974,1.5382,.3181;3.2493,.6735,1.3249;2.9709,1.5932,-.8775;4.9119,2.4042,.5261;-3.3066,-1.5832,-.7849;1.77,-.7554,1.9446;1.2848,.879,-1.9979;.2958,3.1494,.0639;.7941,2.2429,1.5143;-.2986,3.648,1.6562;-.9932,.5499,2.4975;-2.6829,.8578,1.996;-1.8001,2.088,2.9076;3.8003,.6057,2.2573;3.3083,2.2427,-1.6786;5.4171,2.6166,-.4192;4.6251,3.3655,.9679;5.6273,1.9329,1.2042; Gaussian 16 GINC-DEPAZ14 APULGAR Optimization cyazofamid CONF4 octanol EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3392,-3.3678,.1406;-1.6706,1.2935,-.4936;-.9738,1.9347,-1.5902;-3.1097,1.1061,-.5232;-1.11,-.4208,-.465;-1.2197,1.9432,.9159;-1.2107,-2.651,-.3321;-4.4355,-1.7101,-.9919;.1847,-.8616,-.2063;1.3749,-.0196,-.042;-1.9141,-1.5489,-.525;.0592,-2.2351,-.1327;2.106,-.0982,1.1509;1.8265,.8252,-1.0628;-.0193,2.7918,1.0397;-1.7037,1.3069,2.1532;3.6974,1.5382,.3181;3.2493,.6735,1.3249;2.9709,1.5932,-.8775;4.9119,2.4042,.5261;-3.3066,-1.5832,-.7849;1.77,-.7554,1.9446;1.2848,.879,-1.9979;.2958,3.1494,.0639;.7941,2.2429,1.5143;-.2986,3.648,1.6562;-.9932,.5499,2.4975;-2.6829,.8578,1.996;-1.8001,2.088,2.9076;3.8003,.6057,2.2573;3.3083,2.2427,-1.6786;5.4171,2.6166,-.4192;4.6251,3.3655,.9679;5.6273,1.9329,1.2042; Optimization cyazofamid CONF4 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 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/gaussian_results/C4-C8/cyazofamid/octanol/CONF4/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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.731 1.4489 1.4515 1.8038 1.6162 1.3919 1.3866 1.4753 1.4731 1.3216 1.3511 1.1547 1.4671 1.3812 1.4013 1.3998 1.417 1.3904 1.0839 1.3906 1.082 1.0859 1.09 1.0914 1.0937 1.0888 1.0903 1.4008 1.4001 1.506 1.0851 1.0851 1.0926 1.0962 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 121.2361 106.4461 110.3633 100.705 110.2571 106.3493 126.3703 126.3157 106.8446 122.1037 117.8535 116.4399 105.3684 126.4173 103.9048 129.6742 119.1038 121.7609 119.0967 111.3177 126.6924 121.9761 121.126 126.2961 112.5616 120.2952 119.7148 119.9861 120.1098 119.9145 119.9755 110.4905 110.7369 106.8857 109.9053 108.8747 109.8843 110.4884 110.6335 107.5034 110.1338 109.6001 108.4151 118.1646 120.9103 120.915 121.0458 119.3678 119.5861 121.2715 119.2189 119.5087 111.4182 110.424 111.446 107.4137 108.5418 107.4245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 21 21 11 11 4 4 -1 -2 184.8918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4036 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 D69 D70 D71 D72 D73 D74 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 34 64.3374 -124.5741 -168.3568 2.7316 -53.3534 117.735 -14.9414 -172.7677 -151.5423 50.6313 100.1205 -57.7059 -6.7259 172.6334 -179.2323 0.127 -172.9504 8.3916 -0.4388 -179.0967 17.5969 -104.4169 135.9137 175.7165 53.7027 -65.9667 90.9712 -31.2603 -149.4692 -68.1096 169.6589 51.4499 0.5558 179.2872 -179.0985 -0.4794 121.9859 -60.2947 -57.2061 120.5134 178.7481 0.2147 -1.9218 179.5449 179.0243 -1.7043 1.2433 -179.4852 -179.0023 0.8876 -1.2827 178.6072 -0.2174 179.5984 -179.4868 0.329 0.3005 179.9709 -179.5894 0.0811 -0.7622 179.4224 178.092 -1.7234 0.7215 -178.948 -178.1326 2.1979 151.5253 -89.1931 30.1201 -29.6522 89.6294 -151.0574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00135 0.00190 0.00304 0.00388 0.00629 0.00989 0.01550 0.01639 0.01750 0.01832 0.01955 0.02069 0.02277 0.02325 0.02518 0.02679 0.02840 0.03025 0.03211 0.04875 0.05413 0.05536 0.05785 0.05940 0.05980 0.06056 0.06170 0.08491 0.09218 0.09324 0.11436 0.11567 0.11685 0.12009 0.12156 0.12290 0.12652 0.12786 0.13624 0.13976 0.14436 0.14720 0.16713 0.17062 0.17125 0.17425 0.17735 0.18093 0.18293 0.18923 0.19249 0.19337 0.19573 0.19802 0.19993 0.20168 0.21250 0.22920 0.24392 0.27093 0.28540 0.29492 0.31247 0.32189 0.32787 0.33230 0.33543 0.33642 0.33861 0.34143 0.34288 0.34504 0.35213 0.35324 0.35578 0.35670 0.35732 0.36069 0.36210 0.37213 0.38739 0.39765 0.41094 0.41686 0.42920 0.44319 0.45613 0.45949 0.46097 0.50307 0.55495 0.60669 0.61566 0.79995 1.22285 Angle between quadratic step and forces= 75.21 degrees. 1 2 0.00007301 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D69 D70 D71 D72 D73 D74 3.27103 2.73804 2.74296 3.40874 3.05416 2.63032 2.62037 2.78796 2.78378 2.49748 2.55318 2.18211 2.77250 2.61013 2.64805 2.64530 2.67770 2.62744 2.04826 2.62790 2.04476 2.05214 2.05982 2.06243 2.06688 2.05745 2.06036 2.64711 2.64587 2.84591 2.05053 2.05048 2.06476 2.07147 2.06489 2.11597 1.85784 1.92620 1.75763 1.92435 1.85615 2.20558 2.20462 1.86479 2.13111 2.05693 2.03226 1.83903 2.20640 1.81348 2.26324 2.07875 2.12513 2.07863 1.94286 2.21120 2.12888 2.11405 2.20428 1.96457 2.09955 2.08942 2.09415 2.09631 2.09290 2.09397 1.92842 1.93272 1.86551 1.91821 1.90022 1.91784 1.92839 1.93092 1.87629 1.92220 1.91288 1.89220 2.06236 2.11028 2.11037 2.11265 2.08336 2.08717 2.11659 2.08076 2.08582 1.94461 1.92726 1.94510 1.87472 1.89441 1.87491 3.22697 3.13118 1.12290 -2.17423 -2.93838 0.04768 -0.93119 2.05486 -0.26078 -3.01537 -2.64491 0.88368 1.74743 -1.00716 -0.11739 3.01302 -3.12819 0.00222 -3.01855 0.14646 -0.00766 -3.12583 0.30712 -1.82242 2.37214 3.06683 0.93729 -1.15134 1.58775 -0.54559 -2.60873 -1.18874 2.96111 0.89797 0.00970 3.12915 -3.12586 -0.00837 2.12905 -1.05234 -0.99843 2.10336 3.11974 0.00375 -0.03354 3.13365 3.12456 -0.02974 0.02170 -3.13261 -3.12418 0.01549 -0.02239 3.11728 -0.00379 3.13458 -3.13264 0.00574 0.00524 3.14109 -3.13443 0.00142 -0.01330 3.13151 3.10829 -0.03008 0.01259 -3.12323 -3.10900 0.03836 2.64462 -1.55671 0.52569 -0.51753 1.56433 -2.63645 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00007 -0.00002 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00007 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00007 -0.00002 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00007 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 3.27103 2.73804 2.74296 3.40873 3.05416 2.63033 2.62037 2.78796 2.78378 2.49748 2.55318 2.18211 2.77250 2.61013 2.64805 2.64530 2.67770 2.62744 2.04826 2.62790 2.04476 2.05214 2.05982 2.06243 2.06688 2.05745 2.06036 2.64711 2.64587 2.84591 2.05053 2.05048 2.06476 2.07147 2.06489 2.11597 1.85784 1.92620 1.75764 1.92434 1.85615 2.20558 2.20462 1.86479 2.13110 2.05693 2.03225 1.83903 2.20641 1.81348 2.26324 2.07875 2.12513 2.07863 1.94286 2.21120 2.12888 2.11405 2.20428 1.96457 2.09955 2.08942 2.09415 2.09631 2.09290 2.09397 1.92842 1.93273 1.86551 1.91821 1.90022 1.91784 1.92838 1.93092 1.87629 1.92220 1.91288 1.89220 2.06236 2.11029 2.11036 2.11265 2.08336 2.08717 2.11659 2.08076 2.08582 1.94461 1.92726 1.94510 1.87472 1.89442 1.87491 3.22697 3.13119 1.12285 -2.17430 -2.93843 0.04761 -0.93124 2.05479 -0.26085 -3.01539 -2.64498 0.88367 1.74736 -1.00718 -0.11740 3.01301 -3.12818 0.00222 -3.01854 0.14647 -0.00766 -3.12584 0.30720 -1.82234 2.37222 3.06686 0.93732 -1.15131 1.58777 -0.54557 -2.60871 -1.18867 2.96118 0.89804 0.00970 3.12916 -3.12586 -0.00836 2.12907 -1.05233 -0.99841 2.10337 3.11974 0.00374 -0.03355 3.13364 3.12456 -0.02975 0.02170 -3.13261 -3.12417 0.01549 -0.02239 3.11728 -0.00379 3.13459 -3.13264 0.00574 0.00524 3.14108 -3.13442 0.00142 -0.01330 3.13151 3.10828 -0.03009 0.01259 -3.12323 -3.10899 0.03837 2.64458 -1.55675 0.52566 -0.51757 1.56428 -2.63649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000394 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.375984e-10 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 12 3 4 5 6 9 11 15 16 11 12 21 10 12 13 14 21 18 22 19 23 24 25 26 27 28 29 18 19 20 30 31 32 33 34 1.731 1.4489 1.4515 1.8038 1.6162 1.3919 1.3866 1.4753 1.4731 1.3216 1.3511 1.1547 1.4671 1.3812 1.4013 1.3998 1.417 1.3904 1.0839 1.3906 1.082 1.0859 1.09 1.0914 1.0937 1.0888 1.0903 1.4008 1.4001 1.506 1.0851 1.0851 1.0926 1.0962 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 2 2 9 2 2 15 11 5 5 10 9 9 13 5 5 7 1 1 7 10 10 18 10 10 19 6 6 6 24 24 25 6 6 6 27 27 28 18 18 19 13 13 17 14 14 17 17 17 17 32 32 33 2 2 2 2 2 2 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 9 11 11 15 16 16 12 10 12 12 13 14 14 7 21 21 7 9 9 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 20 20 17 30 30 17 31 31 32 33 34 33 34 34 121.2361 106.4461 110.3633 100.705 110.2571 106.3493 126.3703 126.3157 106.8446 122.1037 117.8535 116.4399 105.3684 126.4173 103.9048 129.6742 119.1038 121.7609 119.0967 111.3177 126.6924 121.9761 121.126 126.2961 112.5616 120.2952 119.7148 119.9861 120.1098 119.9145 119.9755 110.4905 110.7369 106.8857 109.9053 108.8747 109.8843 110.4884 110.6335 107.5034 110.1338 109.6001 108.4151 118.1646 120.9103 120.915 121.0458 119.3678 119.5861 121.2715 119.2189 119.5087 111.4182 110.424 111.446 107.4137 108.5418 107.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 4 -1 184.8918 -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 D68 D69 D70 D71 D72 D73 3 3 4 4 6 6 3 3 4 4 5 5 2 2 11 11 2 2 9 9 2 2 2 16 16 16 2 2 2 15 15 15 12 12 11 11 5 5 12 12 5 5 10 10 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 11 9 11 9 11 15 16 15 16 15 16 10 12 10 12 7 21 7 21 24 25 26 24 25 26 27 28 29 27 28 29 5 21 1 9 13 14 13 14 1 7 1 7 18 22 18 22 19 23 19 23 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 32 33 34 32 33 64.3374 -124.5741 -168.3568 2.7316 -53.3534 117.735 -14.9414 -172.7677 -151.5423 50.6313 100.1205 -57.7059 -6.7259 172.6334 -179.2323 0.127 -172.9504 8.3916 -0.4388 -179.0967 17.5969 -104.4169 135.9137 175.7165 53.7027 -65.9667 90.9712 -31.2603 -149.4692 -68.1096 169.6589 51.4499 0.5558 179.2872 -179.0985 -0.4794 121.9859 -60.2947 -57.2061 120.5134 178.7481 0.2147 -1.9218 179.5449 179.0243 -1.7043 1.2433 -179.4852 -179.0023 0.8876 -1.2827 178.6072 -0.2174 179.5984 -179.4868 0.329 0.3005 179.9709 -179.5894 0.0811 -0.7622 179.4224 178.092 -1.7234 0.7215 -178.948 -178.1326 2.1979 151.5253 -89.1931 30.1201 -29.6522 89.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 577 A 556 A 556 891 577 84 84 2056.8549368220 34 34 34 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 -0.0464087818 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.584709 0.000000 6.038400 1.448908 0.000000 6.344196 1.451511 2.527334 0.000000 3.879479 1.803828 2.614004 2.516622 0.000000 5.946102 1.616189 2.518154 2.518615 2.739918 0.000000 2.690622 3.974514 4.761105 4.214057 2.236484 4.760705 0.000000 6.113725 4.112744 5.062279 3.147798 3.605432 5.227577 3.423401 0.000000 2.781099 2.858140 3.328121 3.850305 1.391906 3.331434 2.272705 4.762702 0.000000 3.353349 3.347161 3.425304 4.648683 2.552367 3.391522 3.700543 6.125443 1.467143 0.000000 3.786218 2.852933 3.762225 2.911727 1.386639 3.840910 1.321610 2.569351 2.231312 3.659144 0.000000 1.730954 3.946314 4.536374 4.621424 2.183843 4.493699 1.351085 4.606071 1.381219 2.578319 2.125688 0.000000 3.507008 4.347832 4.596855 5.608515 3.613506 3.909306 4.440342 7.069689 2.473068 1.401290 4.590604 3.225422 0.000000 4.389374 3.573943 3.057905 4.973522 3.245411 3.800584 4.673624 6.756155 2.504823 1.399833 4.462884 3.654279 2.414728 0.000000 6.371436 2.706114 2.926146 3.851600 3.711413 1.475326 5.738122 6.625565 3.865436 3.319375 4.987996 5.162443 3.589039 3.419802 0.000000 5.929775 2.647043 3.865244 3.029848 3.192488 1.473114 4.699393 5.143607 3.719576 4.007002 3.920696 4.569288 4.182326 4.799611 2.506398 0.000000 5.446300 5.434588 5.061522 6.872494 5.249981 4.969887 6.485596 8.855098 4.286438 2.819709 6.459890 5.261022 2.429866 2.432207 3.988253 5.709005 0.000000 4.624257 5.281797 5.284250 6.636226 4.837873 4.663897 5.804363 8.372946 3.754112 2.421251 5.917942 4.556533 1.390381 2.783608 3.905434 5.061541 1.400789 0.000000 5.320742 4.667041 4.023096 6.110381 4.569475 4.571716 5.983070 8.110508 3.773516 2.417948 5.818947 4.867107 2.779094 1.390625 3.748889 5.578449 1.400135 2.402930 0.000000 6.799196 6.752954 6.272124 8.193348 6.724988 6.161238 7.986135 10.324988 5.792067 4.325251 7.957711 6.745816 3.811259 3.812757 4.972948 6.900491 1.505991 2.529344 2.528840 0.000000 5.062102 3.322132 4.297254 2.709143 2.505723 4.436548 2.395393 1.154725 3.611723 4.991308 1.416978 3.489806 5.937015 5.676814 5.768569 4.421991 7.747027 7.247368 7.036003 9.228280 0.000000 3.203863 4.688367 5.221124 5.776347 3.769944 4.156840 4.202543 6.931277 2.674138 2.155034 4.505634 3.071094 1.083893 3.397902 4.074720 4.045086 3.409027 2.148109 3.862983 4.676235 5.822977 0.000000 4.755146 3.342032 2.526233 4.640896 3.126381 3.986881 4.632912 6.359070 2.729388 2.154323 4.277505 3.831286 3.397647 1.082041 3.819248 5.132777 3.408698 3.865581 2.146684 4.674617 5.349288 4.295357 0.000000 6.600629 2.760802 2.413193 4.014607 3.873238 2.116015 6.005929 6.864038 4.021578 3.349370 5.225314 5.393263 3.873596 3.002388 1.085948 3.428948 3.772445 4.055022 3.234891 4.698572 6.007915 4.577948 3.222396 0.000000 5.802107 3.317820 3.585845 4.547864 3.826003 2.122148 5.601703 7.018288 3.601346 2.806855 5.086294 4.827559 2.708082 3.117177 1.090012 2.742863 3.218156 2.920083 3.298703 4.237726 6.061438 3.182383 3.799506 1.781411 0.000000 7.362180 3.471041 3.732380 4.371889 4.659726 2.074394 6.668095 7.268879 4.902974 4.374505 5.863031 6.159511 4.480102 4.458382 1.091393 2.775318 4.712719 4.641669 4.618667 5.474741 6.509442 4.873669 4.850464 1.771227 1.785638 0.000000 5.132648 3.155759 4.316009 3.730056 3.119687 2.119966 4.277849 5.397520 3.269655 3.518769 3.793195 3.972661 3.440683 4.549970 2.846044 1.093748 5.265816 4.403347 5.309803 6.495778 4.547101 3.105624 5.050403 3.786981 2.650972 3.284632 0.000000 6.121734 2.722649 4.116080 2.567075 3.188291 2.117974 4.460798 4.311955 4.003690 4.624865 3.569046 4.649331 4.955946 5.449032 3.427842 1.088753 6.632295 5.972938 6.384689 7.888795 3.752385 4.736397 5.629788 4.225787 3.773673 3.685964 1.789263 0.000000 6.875918 3.495226 4.575711 3.801258 4.259693 2.079648 5.770769 6.047958 4.726135 4.819063 5.002275 5.602693 4.808629 5.523672 2.675008 1.090295 6.101688 5.477450 6.110251 7.128962 5.420531 4.664566 5.919675 3.688609 2.948795 2.500849 1.784681 1.767516 0.000000 5.130924 6.162080 6.273843 7.465166 5.707474 5.365519 6.513185 9.151419 4.614639 3.400038 6.710972 5.270510 2.142511 3.868671 4.566249 5.549392 2.154198 1.085093 3.389680 2.732669 8.034542 2.464260 4.950637 4.854097 3.502784 5.139809 4.799834 6.493367 5.829613 0.000000 6.218074 5.205275 4.294052 6.619481 5.299837 5.227237 6.795845 8.721429 4.643385 3.396242 6.555936 5.744328 3.864095 2.141113 4.331694 6.377927 2.152759 3.389209 1.085067 2.730878 7.693717 4.947988 2.460939 3.596327 4.063905 5.109331 6.229648 7.163483 6.866800 4.290991 0.000000 7.263287 7.210503 6.532910 8.660122 7.199312 6.803157 8.466596 10.775978 6.286549 4.840548 8.432556 7.233811 4.560559 4.063919 5.631437 7.683568 2.159538 3.393607 2.690909 1.092624 9.688871 5.500844 4.752575 5.171509 5.024892 6.167632 7.339632 8.633457 7.964579 3.717686 2.484466 0.000000 7.537874 6.787126 6.319669 8.194793 7.019990 6.015598 8.482087 10.568695 6.242143 4.800298 8.315084 7.309313 4.286828 4.290573 4.680202 6.759863 2.149830 3.044188 3.046828 1.096174 9.511761 5.107626 5.112355 4.427901 4.029259 4.979530 6.467813 7.794405 6.832066 3.155854 3.162027 1.764171 0.000000 6.900463 7.520052 7.168196 8.944400 7.329193 6.853123 8.374442 10.924953 6.278589 4.842334 8.484409 7.082620 4.065468 4.562039 5.713927 7.418596 2.159934 2.693568 3.391948 1.092691 9.804791 4.759632 5.497393 5.586143 4.853044 6.185650 6.885976 8.416826 7.621817 2.491659 3.712683 1.774011 1.764348 0.000000 C13H13ClN4O2S 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0543,3.7094,.2503;1.2875,-1.6738,-.3904;.5711,-2.0024,-1.6062;2.6969,-1.9863,-.2394;1.3314,.127,-.2945;.4607,-2.1783,.9034;2.1504,2.1841,.0208;4.9353,.2249,-.3337;.2351,.973,-.1535;-1.1782,.5812,-.1928;2.4656,.9155,-.1742;.7998,2.2186,.0398;-1.9947,.8637,.9104;-1.7437,-.0248,-1.3209;-.9589,-2.5715,.8223;.9578,-1.7865,2.2336;-3.913,-.1047,-.2239;-3.3422,.5216,.8915;-3.0925,-.3633,-1.3285;-5.3628,-.5123,-.2247;3.8116,.4828,-.2685;-1.5691,1.3404,1.7858;-1.1303,-.2282,-2.1887;-1.2408,-2.7675,-.2079;-1.5991,-1.7949,1.2409;-1.0664,-3.4919,1.399;.5006,-.845,2.5511;2.0425,-1.6923,2.2254;.6862,-2.5787,2.9316;-3.9593,.7415,1.7566;-3.5159,-.832,-2.2108;-5.7778,-.5083,-1.2354;-5.4747,-1.5281,.1718;-5.9647,.1513,.4008; 0.3800218 0.2359764 0.1686331 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.03D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29419660567 -1731.29419660558 0.000000000088 -1731.29419661 2 1.726074947044e+03 -8.184528155666e+03 2.670348307022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 3.74D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 8.18D+01 1.73D+00. 102 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 3.03D+00 1.36D-01. 102 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 2.26D-02 1.07D-02. 102 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 6.96D-05 4.83D-04. 96 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 1.39D-07 2.47D-05. 48 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 2.14D-10 1.00D-06. 6 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 3.43D-13 5.43D-08. 1 vectors produced by pass 8 Test12= 3.95D-14 1.00D-09 XBig12= 5.28D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 661 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.555 9.376 270.790 -9.263 19.425 234.081 448.737 1.945 304.892 -10.112 30.697 281.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73409.200S 2022-06-15T17:38:25.000 -101.57399 -89.12505 -19.16394 -19.16036 -14.42153 -14.38807 -14.34966 -14.33778 -10.29513 -10.27407 -10.25492 -10.24043 -10.21689 -10.21216 -10.20434 -10.19509 -10.18877 -10.18708 -10.18049 -10.17963 -10.16520 -9.48857 -8.18373 -7.25340 -7.24324 -7.24295 -6.14718 -6.14584 -6.14526 -1.17783 -1.06747 -1.06107 -0.97801 -0.93652 -0.93256 -0.88740 -0.87010 -0.81087 -0.77512 -0.75970 -0.75540 -0.74176 -0.71089 -0.68179 -0.64223 -0.63070 -0.61801 -0.58900 -0.57958 -0.55448 -0.53842 -0.52401 -0.51605 -0.49750 -0.48284 -0.47387 -0.47121 -0.47065 -0.46768 -0.43263 -0.43167 -0.42962 -0.42623 -0.41707 -0.40548 -0.39935 -0.39779 -0.39468 -0.38935 -0.38532 -0.38366 -0.37295 -0.36429 -0.36095 -0.35712 -0.35317 -0.34811 -0.33653 -0.33309 -0.32140 -0.28816 -0.27423 -0.26784 -0.24382 -0.07479 -0.03374 -0.02625 -0.02212 -0.00958 -0.00190 0.00679 0.01072 0.01347 0.01851 0.02290 0.03049 0.03247 0.03552 0.04173 0.04688 0.04823 0.05365 0.05511 0.05824 0.06219 0.06734 0.06926 0.07236 0.07381 0.07788 0.08073 0.08341 0.08868 0.09251 0.09689 0.10003 0.10274 0.10831 0.11054 0.11443 0.11867 0.12161 0.12341 0.12810 0.13055 0.13681 0.13938 0.14037 0.14479 0.14873 0.14973 0.15183 0.15749 0.16343 0.16793 0.17170 0.17275 0.17668 0.17927 0.18291 0.18879 0.18924 0.19225 0.19595 0.19789 0.20330 0.20892 0.20967 0.21489 0.21520 0.22001 0.22416 0.22628 0.22952 0.23234 0.23407 0.23664 0.24028 0.24367 0.24669 0.24852 0.25163 0.25452 0.25589 0.25943 0.26465 0.26683 0.26909 0.27429 0.27585 0.28012 0.28205 0.28504 0.28744 0.29327 0.29466 0.29779 0.30170 0.30704 0.30802 0.30976 0.31726 0.32468 0.32773 0.33314 0.33401 0.33489 0.33742 0.34229 0.34998 0.35264 0.35698 0.36836 0.36917 0.37165 0.37840 0.38507 0.39986 0.40701 0.40981 0.41778 0.42197 0.43510 0.44060 0.44302 0.45639 0.46371 0.46502 0.47518 0.48210 0.48781 0.49188 0.50123 0.51980 0.52334 0.53435 0.53897 0.55130 0.55592 0.56299 0.56626 0.57401 0.57565 0.58425 0.59264 0.60096 0.60498 0.61791 0.61851 0.62805 0.63353 0.63684 0.64483 0.64620 0.65622 0.65905 0.67118 0.67341 0.67818 0.68535 0.69301 0.70277 0.70751 0.70982 0.71433 0.71709 0.72150 0.72755 0.73423 0.73718 0.74254 0.75372 0.76093 0.77170 0.77388 0.78420 0.79059 0.80288 0.81196 0.81936 0.82595 0.83374 0.84459 0.85236 0.85633 0.86740 0.87365 0.88123 0.88216 0.88696 0.89262 0.89885 0.90830 0.91341 0.91921 0.92386 0.93441 0.94647 0.95019 0.95961 0.96778 0.97147 0.97266 0.97969 0.98898 0.99669 1.00594 1.01035 1.01409 1.02960 1.03684 1.04461 1.05193 1.05864 1.07701 1.08819 1.09424 1.09744 1.10844 1.12036 1.12841 1.13678 1.14442 1.15815 1.16323 1.17122 1.17648 1.18660 1.19023 1.21645 1.22856 1.24698 1.25909 1.26909 1.29005 1.29970 1.30949 1.32245 1.33083 1.34896 1.36127 1.36918 1.37318 1.38210 1.39948 1.41536 1.42441 1.45195 1.46277 1.47734 1.48096 1.49110 1.50239 1.52206 1.52811 1.52947 1.53532 1.55028 1.55955 1.56421 1.57326 1.58167 1.58262 1.59231 1.59261 1.59877 1.60889 1.62157 1.62248 1.64409 1.65468 1.65844 1.67179 1.68399 1.68474 1.70088 1.70538 1.71207 1.72707 1.73475 1.74534 1.75017 1.77695 1.79483 1.80612 1.81358 1.82335 1.83419 1.84678 1.85411 1.87747 1.88636 1.89836 1.91428 1.92560 1.94285 1.94798 1.96278 1.96884 1.97780 1.99600 2.02219 2.02434 2.03036 2.04758 2.05799 2.06164 2.07440 2.07708 2.08743 2.09422 2.09565 2.10674 2.12880 2.15111 2.16982 2.18243 2.19151 2.20120 2.21435 2.23405 2.25903 2.27196 2.30118 2.33068 2.33390 2.36087 2.37451 2.38045 2.41937 2.42674 2.43093 2.43507 2.44450 2.45200 2.45540 2.47843 2.52580 2.53300 2.53757 2.54052 2.55429 2.55530 2.56465 2.58185 2.58757 2.60179 2.60412 2.61161 2.62049 2.63492 2.65607 2.66409 2.68313 2.69630 2.70767 2.71576 2.72104 2.73435 2.73955 2.74532 2.75202 2.76791 2.78153 2.78801 2.79000 2.80327 2.81855 2.82828 2.83770 2.84581 2.85122 2.85566 2.85880 2.86973 2.88105 2.89381 2.90028 2.91636 2.92961 2.93485 2.94842 2.95809 2.96352 2.98706 3.00164 3.00410 3.02433 3.04719 3.05175 3.07086 3.10628 3.11207 3.12443 3.13590 3.17053 3.20011 3.21355 3.23670 3.31489 3.37229 3.38979 3.44475 3.45897 3.48747 3.49847 3.53835 3.58663 3.59427 3.62044 3.65946 3.66484 3.71289 3.76672 3.78242 3.79423 3.80934 3.81909 3.82874 3.83198 3.88604 3.92839 3.93289 3.99468 3.99788 4.03756 4.05050 4.15596 4.17160 4.26835 4.38503 4.43577 4.49906 4.53022 4.64189 4.73263 4.79013 4.84551 5.03170 5.05885 5.08034 5.12466 5.14832 5.25271 5.32080 8.21161 9.80726 17.35621 17.41569 17.56704 23.65725 23.75671 23.79867 23.93725 23.93892 23.94762 23.95784 23.99151 24.02695 24.08135 24.10201 24.18261 24.49048 25.87289 26.16454 26.76793 35.43815 35.48707 35.66772 35.88571 49.86626 49.90925 189.33160 215.80562 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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.456161 0.434571 -0.147583 -0.208002 -0.061012 -0.049117 0.042464 -0.273824 0.897065 0.505408 1.374448 -0.872486 -1.115462 0.033744 -0.484673 -0.385236 0.752767 -0.700131 -0.576075 -0.490677 -1.513774 0.165131 0.174706 0.208952 0.203773 0.198671 0.205470 0.209910 0.195548 0.155451 0.156130 0.162368 0.184449 0.160860 -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 17 18 19 20 21 Cl S O O N N N N C C C C C C C C C C C C C 0.456161 0.434571 -0.147583 -0.208002 -0.061012 -0.049117 0.042464 -0.273824 0.897065 0.505408 1.374448 -0.872486 -0.950330 0.208451 0.126725 0.225692 0.752767 -0.544680 -0.419945 0.017000 -1.513774 -0.00000 -4.83263680e+00 -1.53785074e+00 2.02428949e+00 4.06554809e+02 9.37588089e+00 2.70789668e+02 -9.26261571e+00 1.94252336e+01 2.34081230e+02 -8.2896 -0.0010 0.0010 0.0021 6.6140 15.0045 28.5471 35.0383 51.0273 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0364 34.7979 50.9984 56.5879 70.2797 84.3954 116.6624 128.4721 139.8458 148.1290 151.7515 167.3904 184.5573 205.3053 218.5554 245.7164 267.9337 282.0745 310.1209 327.4139 342.6654 343.7580 378.9790 409.7354 421.3809 426.2186 474.1071 485.3981 492.7439 511.5699 526.4561 531.8785 610.4339 646.3372 659.3312 691.5452 701.1228 712.3742 733.4350 749.0051 815.8392 843.8378 859.8113 959.0616 980.3534 995.2719 999.5677 1015.3683 1039.9351 1061.3016 1074.0526 1077.3455 1117.5497 1120.4291 1146.2358 1160.5714 1169.1307 1211.3134 1213.0357 1233.0177 1272.6676 1303.2857 1308.1737 1320.3357 1329.6064 1340.5367 1358.4088 1410.3499 1431.7334 1450.5261 1469.7465 1473.6915 1474.9049 1475.6425 1476.8524 1484.5664 1488.2041 1507.0610 1521.9567 1574.1417 1600.5560 1648.6643 2339.8384 3020.1061 3040.3294 3057.1433 3076.6225 3105.0562 3120.7872 3126.4077 3153.6348 3165.6568 3166.7314 3180.3379 3185.1203 3207.6902 4.4669 8.9118 3.6419 1.1228 4.1492 3.8774 4.5336 1.9013 2.6449 8.3534 8.2437 4.2089 2.6049 1.5293 9.2182 2.4948 6.9599 5.8196 5.2728 7.5098 6.2562 4.1758 3.4655 4.9253 3.7079 5.9260 6.6415 7.3296 6.3130 9.9158 6.4087 5.2728 5.8589 7.1981 7.9330 10.7312 7.3180 6.5753 7.2009 3.9738 5.0352 1.5574 1.2445 2.8895 1.3117 9.6866 1.3644 1.4031 2.9612 1.5699 1.8172 5.2729 1.4926 4.2228 1.3851 1.4174 5.4415 2.9213 1.2047 3.0585 7.3504 2.1253 6.0631 15.6774 10.0774 1.4732 7.1219 1.2399 2.3296 1.1314 4.9227 1.0520 1.1555 1.2334 1.0764 1.0389 1.0481 1.0664 3.2058 5.6254 5.8788 5.8205 12.6630 1.0412 1.0376 1.0348 1.0948 1.1036 1.1007 1.1061 1.1048 1.0890 1.0905 1.1022 1.0950 1.0934 0.0021 0.0064 0.0056 0.0021 0.0121 0.0163 0.0364 0.0185 0.0305 0.1080 0.1119 0.0695 0.0523 0.0380 0.2594 0.0887 0.2944 0.2728 0.2988 0.4743 0.4328 0.2907 0.2933 0.4872 0.3879 0.6343 0.8796 1.0175 0.9031 1.5289 1.0465 0.8789 1.2863 1.7717 2.0319 3.0237 2.1195 1.9660 2.2822 1.3135 1.9746 0.6534 0.5421 1.5659 0.7427 5.6534 0.8032 0.8523 1.8868 1.0418 1.2351 3.6059 1.0983 3.1234 1.0722 1.1248 4.3822 2.5254 1.0444 2.7396 7.0144 2.1269 6.1133 16.1025 10.4965 1.5598 7.7429 1.4531 2.8135 1.4025 6.2652 1.3461 1.4810 1.5824 1.3832 1.3490 1.3677 1.4270 4.3751 8.2129 8.8732 9.3213 40.8467 5.5953 5.6508 5.6983 6.1054 6.2692 6.3163 6.3702 6.4737 6.4297 6.4431 6.5684 6.5448 6.6287 3.8038 1.3594 0.4779 0.3593 4.9482 3.0332 0.5473 1.8300 1.2955 5.7586 1.2460 0.3516 3.3107 2.6774 7.3083 0.8044 12.5715 6.5994 0.3086 4.0199 1.8572 1.3157 11.2196 4.2771 5.3695 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C1[X(C13H13ClN4O2S)] 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #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 cyazofamid CONF4 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 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 577 A 556 A 556 891 577 84 84 2056.8549368220 34 34 34 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 -0.0464087818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.584709 0.000000 6.038400 1.448908 0.000000 6.344196 1.451511 2.527334 0.000000 3.879479 1.803828 2.614004 2.516622 0.000000 5.946102 1.616189 2.518154 2.518615 2.739918 0.000000 2.690622 3.974514 4.761105 4.214057 2.236484 4.760705 0.000000 6.113725 4.112744 5.062279 3.147798 3.605432 5.227577 3.423401 0.000000 2.781099 2.858140 3.328121 3.850305 1.391906 3.331434 2.272705 4.762702 0.000000 3.353349 3.347161 3.425304 4.648683 2.552367 3.391522 3.700543 6.125443 1.467143 0.000000 3.786218 2.852933 3.762225 2.911727 1.386639 3.840910 1.321610 2.569351 2.231312 3.659144 0.000000 1.730954 3.946314 4.536374 4.621424 2.183843 4.493699 1.351085 4.606071 1.381219 2.578319 2.125688 0.000000 3.507008 4.347832 4.596855 5.608515 3.613506 3.909306 4.440342 7.069689 2.473068 1.401290 4.590604 3.225422 0.000000 4.389374 3.573943 3.057905 4.973522 3.245411 3.800584 4.673624 6.756155 2.504823 1.399833 4.462884 3.654279 2.414728 0.000000 6.371436 2.706114 2.926146 3.851600 3.711413 1.475326 5.738122 6.625565 3.865436 3.319375 4.987996 5.162443 3.589039 3.419802 0.000000 5.929775 2.647043 3.865244 3.029848 3.192488 1.473114 4.699393 5.143607 3.719576 4.007002 3.920696 4.569288 4.182326 4.799611 2.506398 0.000000 5.446300 5.434588 5.061522 6.872494 5.249981 4.969887 6.485596 8.855098 4.286438 2.819709 6.459890 5.261022 2.429866 2.432207 3.988253 5.709005 0.000000 4.624257 5.281797 5.284250 6.636226 4.837873 4.663897 5.804363 8.372946 3.754112 2.421251 5.917942 4.556533 1.390381 2.783608 3.905434 5.061541 1.400789 0.000000 5.320742 4.667041 4.023096 6.110381 4.569475 4.571716 5.983070 8.110508 3.773516 2.417948 5.818947 4.867107 2.779094 1.390625 3.748889 5.578449 1.400135 2.402930 0.000000 6.799196 6.752954 6.272124 8.193348 6.724988 6.161238 7.986135 10.324988 5.792067 4.325251 7.957711 6.745816 3.811259 3.812757 4.972948 6.900491 1.505991 2.529344 2.528840 0.000000 5.062102 3.322132 4.297254 2.709143 2.505723 4.436548 2.395393 1.154725 3.611723 4.991308 1.416978 3.489806 5.937015 5.676814 5.768569 4.421991 7.747027 7.247368 7.036003 9.228280 0.000000 3.203863 4.688367 5.221124 5.776347 3.769944 4.156840 4.202543 6.931277 2.674138 2.155034 4.505634 3.071094 1.083893 3.397902 4.074720 4.045086 3.409027 2.148109 3.862983 4.676235 5.822977 0.000000 4.755146 3.342032 2.526233 4.640896 3.126381 3.986881 4.632912 6.359070 2.729388 2.154323 4.277505 3.831286 3.397647 1.082041 3.819248 5.132777 3.408698 3.865581 2.146684 4.674617 5.349288 4.295357 0.000000 6.600629 2.760802 2.413193 4.014607 3.873238 2.116015 6.005929 6.864038 4.021578 3.349370 5.225314 5.393263 3.873596 3.002388 1.085948 3.428948 3.772445 4.055022 3.234891 4.698572 6.007915 4.577948 3.222396 0.000000 5.802107 3.317820 3.585845 4.547864 3.826003 2.122148 5.601703 7.018288 3.601346 2.806855 5.086294 4.827559 2.708082 3.117177 1.090012 2.742863 3.218156 2.920083 3.298703 4.237726 6.061438 3.182383 3.799506 1.781411 0.000000 7.362180 3.471041 3.732380 4.371889 4.659726 2.074394 6.668095 7.268879 4.902974 4.374505 5.863031 6.159511 4.480102 4.458382 1.091393 2.775318 4.712719 4.641669 4.618667 5.474741 6.509442 4.873669 4.850464 1.771227 1.785638 0.000000 5.132648 3.155759 4.316009 3.730056 3.119687 2.119966 4.277849 5.397520 3.269655 3.518769 3.793195 3.972661 3.440683 4.549970 2.846044 1.093748 5.265816 4.403347 5.309803 6.495778 4.547101 3.105624 5.050403 3.786981 2.650972 3.284632 0.000000 6.121734 2.722649 4.116080 2.567075 3.188291 2.117974 4.460798 4.311955 4.003690 4.624865 3.569046 4.649331 4.955946 5.449032 3.427842 1.088753 6.632295 5.972938 6.384689 7.888795 3.752385 4.736397 5.629788 4.225787 3.773673 3.685964 1.789263 0.000000 6.875918 3.495226 4.575711 3.801258 4.259693 2.079648 5.770769 6.047958 4.726135 4.819063 5.002275 5.602693 4.808629 5.523672 2.675008 1.090295 6.101688 5.477450 6.110251 7.128962 5.420531 4.664566 5.919675 3.688609 2.948795 2.500849 1.784681 1.767516 0.000000 5.130924 6.162080 6.273843 7.465166 5.707474 5.365519 6.513185 9.151419 4.614639 3.400038 6.710972 5.270510 2.142511 3.868671 4.566249 5.549392 2.154198 1.085093 3.389680 2.732669 8.034542 2.464260 4.950637 4.854097 3.502784 5.139809 4.799834 6.493367 5.829613 0.000000 6.218074 5.205275 4.294052 6.619481 5.299837 5.227237 6.795845 8.721429 4.643385 3.396242 6.555936 5.744328 3.864095 2.141113 4.331694 6.377927 2.152759 3.389209 1.085067 2.730878 7.693717 4.947988 2.460939 3.596327 4.063905 5.109331 6.229648 7.163483 6.866800 4.290991 0.000000 7.263287 7.210503 6.532910 8.660122 7.199312 6.803157 8.466596 10.775978 6.286549 4.840548 8.432556 7.233811 4.560559 4.063919 5.631437 7.683568 2.159538 3.393607 2.690909 1.092624 9.688871 5.500844 4.752575 5.171509 5.024892 6.167632 7.339632 8.633457 7.964579 3.717686 2.484466 0.000000 7.537874 6.787126 6.319669 8.194793 7.019990 6.015598 8.482087 10.568695 6.242143 4.800298 8.315084 7.309313 4.286828 4.290573 4.680202 6.759863 2.149830 3.044188 3.046828 1.096174 9.511761 5.107626 5.112355 4.427901 4.029259 4.979530 6.467813 7.794405 6.832066 3.155854 3.162027 1.764171 0.000000 6.900463 7.520052 7.168196 8.944400 7.329193 6.853123 8.374442 10.924953 6.278589 4.842334 8.484409 7.082620 4.065468 4.562039 5.713927 7.418596 2.159934 2.693568 3.391948 1.092691 9.804791 4.759632 5.497393 5.586143 4.853044 6.185650 6.885976 8.416826 7.621817 2.491659 3.712683 1.774011 1.764348 0.000000 C13H13ClN4O2S 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0543,3.7094,.2503;1.2875,-1.6738,-.3904;.5711,-2.0024,-1.6062;2.6969,-1.9863,-.2394;1.3314,.127,-.2945;.4607,-2.1783,.9034;2.1504,2.1841,.0208;4.9353,.2249,-.3337;.2351,.973,-.1535;-1.1782,.5812,-.1928;2.4656,.9155,-.1742;.7998,2.2186,.0398;-1.9947,.8637,.9104;-1.7437,-.0248,-1.3209;-.9589,-2.5715,.8223;.9578,-1.7865,2.2336;-3.913,-.1047,-.2239;-3.3422,.5216,.8915;-3.0925,-.3633,-1.3285;-5.3628,-.5123,-.2247;3.8116,.4828,-.2685;-1.5691,1.3404,1.7858;-1.1303,-.2282,-2.1887;-1.2408,-2.7675,-.2079;-1.5991,-1.7949,1.2409;-1.0664,-3.4919,1.399;.5006,-.845,2.5511;2.0425,-1.6923,2.2254;.6862,-2.5787,2.9316;-3.9593,.7415,1.7566;-3.5159,-.832,-2.2108;-5.7778,-.5083,-1.2354;-5.4747,-1.5281,.1718;-5.9647,.1513,.4008; 0.3800218 0.2359764 0.1686331 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.03D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29419660567 -1731.29419661 1 1.726074947057e+03 -8.184528155879e+03 2.670348307222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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. 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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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.456161 0.434571 -0.147583 -0.208002 -0.061012 -0.049117 0.042464 -0.273824 0.897065 0.505408 1.374448 -0.872486 -1.115462 0.033744 -0.484673 -0.385236 0.752767 -0.700131 -0.576075 -0.490677 -1.513774 0.165131 0.174706 0.208952 0.203773 0.198671 0.205470 0.209910 0.195548 0.155451 0.156130 0.162368 0.184449 0.160860 -0.00000 -12.2833 -3.9088 5.1452 13.8792 -164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102 -18.3271 0.1722 18.1549 4.1601 4.2873 -8.6102 -297.9862 -55.9929 21.0897 -37.7299 -17.5334 18.6359 -5.8026 -12.9580 26.8498 -15.6593 -6039.5367 -2770.0506 -742.8806 21.7680 73.8180 -40.8295 -53.6542 24.0221 -31.4105 -1421.8948 -959.1477 -571.6230 18.2777 -3.9555 -12.1714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction cyazofamid CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2941966 RMSD=5.612e-09 Dipole=3.7536535,2.8986538,2.7064743 Quadrupole=-12.4503715,-0.1460987,12.5964702,-1.9677065,-8.3751267,3.7110985 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3392045151 -3.3678159849 0.1405520109 0 -1.6706131259 1.2934931604 -0.4936183348 0 -0.9737568553 1.9347198616 -1.5902288281 0 -3.1096718513 1.1060875819 -0.5231524801 0 -1.1099904672 -0.420764547 -0.4649964125 0 -1.2197289508 1.943197853 0.9158691243 0 -1.2107504262 -2.651020912 -0.3320816384 0 -4.435507646 -1.7101306026 -0.9918826963 0 0.1846863782 -0.8615706273 -0.2063370485 0 1.3749155238 -0.0196311662 -0.04201727 0 -1.9140911301 -1.5488581234 -0.5249624278 0 0.059170733 -2.2351033967 -0.1327216855 0 2.1059516164 -0.0981951961 1.1508899699 0 1.8265054532 0.8251791314 -1.0627497438 0 -0.0192815399 2.7918264029 1.0397284655 0 -1.703652935 1.3068557762 2.1531850131 0 3.6974333489 1.53824232 0.3181204472 0 3.2493339458 0.6735200169 1.3249338025 0 2.9709477374 1.5931531077 -0.8775301752 0 4.9118564403 2.4042386421 0.5260526126 0 -3.3066033033 -1.5831821536 -0.7848821231 0 1.7699872671 -0.755433592 1.9446091471 0 1.2848136565 0.8790094897 -1.9978891772 0 0.2958181146 3.1493752363 0.0639451522 0 0.7941238398 2.2429093294 1.5142680457 0 -0.29856698 3.6480375528 1.6562033073 0 -0.9932106893 0.5499036329 2.4975382434 0 -2.682927617 0.8577508483 1.9959929836 0 -1.8000861459 2.0880381709 2.9076376939 0 3.8002824544 0.6057088812 2.2572881285 0 3.3083255706 2.2426974935 -1.6785538069 0 5.4170691854 2.6165841577 -0.4191968697 0 4.6250678482 3.3655416007 0.9679207596 0 5.6273176692 1.9328558808 1.204202878 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3392,-3.3678,.1406;-1.6706,1.2935,-.4936;-.9738,1.9347,-1.5902;-3.1097,1.1061,-.5232;-1.11,-.4208,-.465;-1.2197,1.9432,.9159;-1.2107,-2.651,-.3321;-4.4355,-1.7101,-.9919;.1847,-.8616,-.2063;1.3749,-.0196,-.042;-1.9141,-1.5489,-.525;.0592,-2.2351,-.1327;2.106,-.0982,1.1509;1.8265,.8252,-1.0628;-.0193,2.7918,1.0397;-1.7037,1.3069,2.1532;3.6974,1.5382,.3181;3.2493,.6735,1.3249;2.9709,1.5932,-.8775;4.9119,2.4042,.5261;-3.3066,-1.5832,-.7849;1.77,-.7554,1.9446;1.2848,.879,-1.9979;.2958,3.1494,.0639;.7941,2.2429,1.5143;-.2986,3.648,1.6562;-.9932,.5499,2.4975;-2.6829,.8578,1.996;-1.8001,2.088,2.9076;3.8003,.6057,2.2573;3.3083,2.2427,-1.6786;5.4171,2.6166,-.4192;4.6251,3.3655,.9679;5.6273,1.9329,1.2042; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #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 cyazofamid CONF4 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 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 577 A 556 A 556 891 577 84 84 2056.8549368220 34 34 34 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 -0.0464087818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.584709 0.000000 6.038400 1.448908 0.000000 6.344196 1.451511 2.527334 0.000000 3.879479 1.803828 2.614004 2.516622 0.000000 5.946102 1.616189 2.518154 2.518615 2.739918 0.000000 2.690622 3.974514 4.761105 4.214057 2.236484 4.760705 0.000000 6.113725 4.112744 5.062279 3.147798 3.605432 5.227577 3.423401 0.000000 2.781099 2.858140 3.328121 3.850305 1.391906 3.331434 2.272705 4.762702 0.000000 3.353349 3.347161 3.425304 4.648683 2.552367 3.391522 3.700543 6.125443 1.467143 0.000000 3.786218 2.852933 3.762225 2.911727 1.386639 3.840910 1.321610 2.569351 2.231312 3.659144 0.000000 1.730954 3.946314 4.536374 4.621424 2.183843 4.493699 1.351085 4.606071 1.381219 2.578319 2.125688 0.000000 3.507008 4.347832 4.596855 5.608515 3.613506 3.909306 4.440342 7.069689 2.473068 1.401290 4.590604 3.225422 0.000000 4.389374 3.573943 3.057905 4.973522 3.245411 3.800584 4.673624 6.756155 2.504823 1.399833 4.462884 3.654279 2.414728 0.000000 6.371436 2.706114 2.926146 3.851600 3.711413 1.475326 5.738122 6.625565 3.865436 3.319375 4.987996 5.162443 3.589039 3.419802 0.000000 5.929775 2.647043 3.865244 3.029848 3.192488 1.473114 4.699393 5.143607 3.719576 4.007002 3.920696 4.569288 4.182326 4.799611 2.506398 0.000000 5.446300 5.434588 5.061522 6.872494 5.249981 4.969887 6.485596 8.855098 4.286438 2.819709 6.459890 5.261022 2.429866 2.432207 3.988253 5.709005 0.000000 4.624257 5.281797 5.284250 6.636226 4.837873 4.663897 5.804363 8.372946 3.754112 2.421251 5.917942 4.556533 1.390381 2.783608 3.905434 5.061541 1.400789 0.000000 5.320742 4.667041 4.023096 6.110381 4.569475 4.571716 5.983070 8.110508 3.773516 2.417948 5.818947 4.867107 2.779094 1.390625 3.748889 5.578449 1.400135 2.402930 0.000000 6.799196 6.752954 6.272124 8.193348 6.724988 6.161238 7.986135 10.324988 5.792067 4.325251 7.957711 6.745816 3.811259 3.812757 4.972948 6.900491 1.505991 2.529344 2.528840 0.000000 5.062102 3.322132 4.297254 2.709143 2.505723 4.436548 2.395393 1.154725 3.611723 4.991308 1.416978 3.489806 5.937015 5.676814 5.768569 4.421991 7.747027 7.247368 7.036003 9.228280 0.000000 3.203863 4.688367 5.221124 5.776347 3.769944 4.156840 4.202543 6.931277 2.674138 2.155034 4.505634 3.071094 1.083893 3.397902 4.074720 4.045086 3.409027 2.148109 3.862983 4.676235 5.822977 0.000000 4.755146 3.342032 2.526233 4.640896 3.126381 3.986881 4.632912 6.359070 2.729388 2.154323 4.277505 3.831286 3.397647 1.082041 3.819248 5.132777 3.408698 3.865581 2.146684 4.674617 5.349288 4.295357 0.000000 6.600629 2.760802 2.413193 4.014607 3.873238 2.116015 6.005929 6.864038 4.021578 3.349370 5.225314 5.393263 3.873596 3.002388 1.085948 3.428948 3.772445 4.055022 3.234891 4.698572 6.007915 4.577948 3.222396 0.000000 5.802107 3.317820 3.585845 4.547864 3.826003 2.122148 5.601703 7.018288 3.601346 2.806855 5.086294 4.827559 2.708082 3.117177 1.090012 2.742863 3.218156 2.920083 3.298703 4.237726 6.061438 3.182383 3.799506 1.781411 0.000000 7.362180 3.471041 3.732380 4.371889 4.659726 2.074394 6.668095 7.268879 4.902974 4.374505 5.863031 6.159511 4.480102 4.458382 1.091393 2.775318 4.712719 4.641669 4.618667 5.474741 6.509442 4.873669 4.850464 1.771227 1.785638 0.000000 5.132648 3.155759 4.316009 3.730056 3.119687 2.119966 4.277849 5.397520 3.269655 3.518769 3.793195 3.972661 3.440683 4.549970 2.846044 1.093748 5.265816 4.403347 5.309803 6.495778 4.547101 3.105624 5.050403 3.786981 2.650972 3.284632 0.000000 6.121734 2.722649 4.116080 2.567075 3.188291 2.117974 4.460798 4.311955 4.003690 4.624865 3.569046 4.649331 4.955946 5.449032 3.427842 1.088753 6.632295 5.972938 6.384689 7.888795 3.752385 4.736397 5.629788 4.225787 3.773673 3.685964 1.789263 0.000000 6.875918 3.495226 4.575711 3.801258 4.259693 2.079648 5.770769 6.047958 4.726135 4.819063 5.002275 5.602693 4.808629 5.523672 2.675008 1.090295 6.101688 5.477450 6.110251 7.128962 5.420531 4.664566 5.919675 3.688609 2.948795 2.500849 1.784681 1.767516 0.000000 5.130924 6.162080 6.273843 7.465166 5.707474 5.365519 6.513185 9.151419 4.614639 3.400038 6.710972 5.270510 2.142511 3.868671 4.566249 5.549392 2.154198 1.085093 3.389680 2.732669 8.034542 2.464260 4.950637 4.854097 3.502784 5.139809 4.799834 6.493367 5.829613 0.000000 6.218074 5.205275 4.294052 6.619481 5.299837 5.227237 6.795845 8.721429 4.643385 3.396242 6.555936 5.744328 3.864095 2.141113 4.331694 6.377927 2.152759 3.389209 1.085067 2.730878 7.693717 4.947988 2.460939 3.596327 4.063905 5.109331 6.229648 7.163483 6.866800 4.290991 0.000000 7.263287 7.210503 6.532910 8.660122 7.199312 6.803157 8.466596 10.775978 6.286549 4.840548 8.432556 7.233811 4.560559 4.063919 5.631437 7.683568 2.159538 3.393607 2.690909 1.092624 9.688871 5.500844 4.752575 5.171509 5.024892 6.167632 7.339632 8.633457 7.964579 3.717686 2.484466 0.000000 7.537874 6.787126 6.319669 8.194793 7.019990 6.015598 8.482087 10.568695 6.242143 4.800298 8.315084 7.309313 4.286828 4.290573 4.680202 6.759863 2.149830 3.044188 3.046828 1.096174 9.511761 5.107626 5.112355 4.427901 4.029259 4.979530 6.467813 7.794405 6.832066 3.155854 3.162027 1.764171 0.000000 6.900463 7.520052 7.168196 8.944400 7.329193 6.853123 8.374442 10.924953 6.278589 4.842334 8.484409 7.082620 4.065468 4.562039 5.713927 7.418596 2.159934 2.693568 3.391948 1.092691 9.804791 4.759632 5.497393 5.586143 4.853044 6.185650 6.885976 8.416826 7.621817 2.491659 3.712683 1.774011 1.764348 0.000000 C13H13ClN4O2S 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0543,3.7094,.2503;1.2875,-1.6738,-.3904;.5711,-2.0024,-1.6062;2.6969,-1.9863,-.2394;1.3314,.127,-.2945;.4607,-2.1783,.9034;2.1504,2.1841,.0208;4.9353,.2249,-.3337;.2351,.973,-.1535;-1.1782,.5812,-.1928;2.4656,.9155,-.1742;.7998,2.2186,.0398;-1.9947,.8637,.9104;-1.7437,-.0248,-1.3209;-.9589,-2.5715,.8223;.9578,-1.7865,2.2336;-3.913,-.1047,-.2239;-3.3422,.5216,.8915;-3.0925,-.3633,-1.3285;-5.3628,-.5123,-.2247;3.8116,.4828,-.2685;-1.5691,1.3404,1.7858;-1.1303,-.2282,-2.1887;-1.2408,-2.7675,-.2079;-1.5991,-1.7949,1.2409;-1.0664,-3.4919,1.399;.5006,-.845,2.5511;2.0425,-1.6923,2.2254;.6862,-2.5787,2.9316;-3.9593,.7415,1.7566;-3.5159,-.832,-2.2108;-5.7778,-.5083,-1.2354;-5.4747,-1.5281,.1718;-5.9647,.1513,.4008; 0.3800218 0.2359764 0.1686331 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.03D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29419660567 -1731.29419660564 0.000000000025 -1731.29419661 2 1.726074947051e+03 -8.184528155809e+03 2.670348307157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246046882 LenY= 4245713376 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 4.0930 302.92 0.4289 0.000 84 85 0.69783 -1731.14378345 2 Singlet-A 4.6139 268.72 0.0041 0.000 83 85 0.67947 84 87 0.16232 3 Singlet-A 4.8426 256.03 0.0994 0.000 81 85 0.14054 82 85 0.66567 84 86 -0.11614 4 Singlet-A 5.0329 246.35 0.0437 0.000 81 85 0.47154 84 86 0.46340 84 87 -0.14975 84 88 -0.14122 5 Singlet-A 5.1034 242.95 0.0249 0.000 83 85 -0.17707 83 86 -0.32897 84 86 0.21081 84 87 0.52792 84 88 -0.13100 6 Singlet-A 5.1159 242.35 0.0321 0.000 81 85 0.44937 82 85 -0.10289 84 86 -0.25261 84 87 0.18839 84 88 0.39962 7 Singlet-A 5.2457 236.35 0.0378 0.000 80 85 0.10789 81 85 -0.20456 82 85 0.12799 84 86 0.34546 84 88 0.52667 8 Singlet-A 5.4812 226.20 0.0068 0.000 82 89 0.17383 84 89 0.66401 9 Singlet-A 5.6890 217.94 0.0317 0.000 82 87 0.42915 83 86 0.42770 84 87 0.31452 84 90 -0.10062 10 Singlet-A 5.7554 215.42 0.0301 0.000 78 85 0.13138 79 85 0.47155 80 85 -0.45648 PT28886.100S 2022-06-15T17:59:13.000 -101.57399 -89.12505 -19.16394 -19.16036 -14.42153 -14.38807 -14.34966 -14.33778 -10.29513 -10.27407 -10.25492 -10.24043 -10.21689 -10.21216 -10.20434 -10.19509 -10.18877 -10.18708 -10.18049 -10.17963 -10.16520 -9.48857 -8.18373 -7.25340 -7.24324 -7.24295 -6.14718 -6.14584 -6.14526 -1.17783 -1.06747 -1.06107 -0.97801 -0.93652 -0.93256 -0.88740 -0.87010 -0.81087 -0.77512 -0.75970 -0.75540 -0.74176 -0.71089 -0.68179 -0.64223 -0.63070 -0.61801 -0.58900 -0.57958 -0.55448 -0.53842 -0.52401 -0.51605 -0.49750 -0.48284 -0.47387 -0.47121 -0.47065 -0.46768 -0.43263 -0.43167 -0.42962 -0.42623 -0.41707 -0.40548 -0.39935 -0.39779 -0.39468 -0.38935 -0.38532 -0.38366 -0.37295 -0.36429 -0.36095 -0.35712 -0.35317 -0.34811 -0.33653 -0.33309 -0.32140 -0.28816 -0.27423 -0.26784 -0.24382 -0.07479 -0.03374 -0.02625 -0.02212 -0.00958 -0.00190 0.00679 0.01072 0.01347 0.01851 0.02290 0.03049 0.03247 0.03552 0.04173 0.04688 0.04823 0.05365 0.05511 0.05824 0.06219 0.06734 0.06926 0.07236 0.07381 0.07788 0.08073 0.08341 0.08868 0.09251 0.09689 0.10003 0.10274 0.10831 0.11054 0.11443 0.11867 0.12161 0.12341 0.12810 0.13055 0.13681 0.13938 0.14037 0.14479 0.14873 0.14973 0.15183 0.15749 0.16343 0.16793 0.17170 0.17275 0.17668 0.17927 0.18291 0.18879 0.18924 0.19225 0.19595 0.19789 0.20330 0.20892 0.20967 0.21489 0.21520 0.22001 0.22416 0.22628 0.22952 0.23234 0.23407 0.23664 0.24028 0.24367 0.24669 0.24852 0.25163 0.25452 0.25589 0.25943 0.26465 0.26683 0.26909 0.27429 0.27585 0.28012 0.28205 0.28504 0.28744 0.29327 0.29466 0.29779 0.30170 0.30704 0.30802 0.30976 0.31726 0.32468 0.32773 0.33314 0.33401 0.33489 0.33742 0.34229 0.34998 0.35264 0.35698 0.36836 0.36917 0.37165 0.37840 0.38507 0.39986 0.40701 0.40981 0.41778 0.42197 0.43510 0.44060 0.44302 0.45639 0.46371 0.46502 0.47518 0.48210 0.48781 0.49188 0.50123 0.51980 0.52334 0.53435 0.53897 0.55130 0.55592 0.56299 0.56626 0.57401 0.57565 0.58425 0.59264 0.60096 0.60498 0.61791 0.61851 0.62805 0.63353 0.63684 0.64483 0.64620 0.65622 0.65905 0.67118 0.67341 0.67818 0.68535 0.69301 0.70277 0.70751 0.70982 0.71433 0.71709 0.72150 0.72755 0.73423 0.73718 0.74254 0.75372 0.76093 0.77170 0.77388 0.78420 0.79059 0.80288 0.81196 0.81936 0.82595 0.83374 0.84459 0.85236 0.85633 0.86740 0.87365 0.88123 0.88216 0.88696 0.89262 0.89885 0.90830 0.91341 0.91921 0.92386 0.93441 0.94647 0.95019 0.95961 0.96778 0.97147 0.97266 0.97969 0.98898 0.99669 1.00594 1.01035 1.01409 1.02960 1.03684 1.04461 1.05193 1.05864 1.07701 1.08819 1.09424 1.09744 1.10844 1.12036 1.12841 1.13678 1.14442 1.15815 1.16323 1.17122 1.17648 1.18660 1.19023 1.21645 1.22856 1.24698 1.25909 1.26909 1.29005 1.29970 1.30949 1.32245 1.33083 1.34896 1.36127 1.36918 1.37318 1.38210 1.39948 1.41536 1.42441 1.45195 1.46277 1.47734 1.48096 1.49110 1.50239 1.52206 1.52811 1.52947 1.53532 1.55028 1.55955 1.56421 1.57326 1.58167 1.58262 1.59231 1.59261 1.59877 1.60889 1.62157 1.62248 1.64409 1.65468 1.65844 1.67179 1.68399 1.68474 1.70088 1.70538 1.71207 1.72707 1.73475 1.74534 1.75017 1.77695 1.79483 1.80612 1.81358 1.82335 1.83419 1.84678 1.85411 1.87747 1.88636 1.89836 1.91428 1.92560 1.94285 1.94798 1.96278 1.96884 1.97780 1.99600 2.02219 2.02434 2.03036 2.04758 2.05799 2.06164 2.07440 2.07708 2.08743 2.09422 2.09565 2.10674 2.12880 2.15111 2.16982 2.18243 2.19151 2.20120 2.21435 2.23405 2.25903 2.27196 2.30118 2.33068 2.33390 2.36087 2.37451 2.38045 2.41937 2.42674 2.43093 2.43507 2.44450 2.45200 2.45540 2.47843 2.52580 2.53300 2.53757 2.54052 2.55429 2.55530 2.56465 2.58185 2.58757 2.60179 2.60412 2.61161 2.62049 2.63492 2.65607 2.66409 2.68313 2.69630 2.70767 2.71576 2.72104 2.73435 2.73955 2.74532 2.75202 2.76791 2.78153 2.78801 2.79000 2.80327 2.81855 2.82828 2.83770 2.84581 2.85122 2.85566 2.85880 2.86973 2.88105 2.89381 2.90028 2.91636 2.92961 2.93485 2.94842 2.95809 2.96352 2.98706 3.00164 3.00410 3.02433 3.04719 3.05175 3.07086 3.10628 3.11207 3.12443 3.13590 3.17053 3.20011 3.21355 3.23670 3.31489 3.37229 3.38979 3.44475 3.45897 3.48747 3.49847 3.53835 3.58663 3.59427 3.62044 3.65946 3.66484 3.71289 3.76672 3.78242 3.79423 3.80934 3.81909 3.82874 3.83198 3.88604 3.92839 3.93289 3.99468 3.99788 4.03756 4.05050 4.15596 4.17160 4.26835 4.38503 4.43577 4.49906 4.53022 4.64189 4.73263 4.79013 4.84551 5.03170 5.05885 5.08034 5.12466 5.14832 5.25271 5.32080 8.21161 9.80726 17.35621 17.41569 17.56704 23.65725 23.75671 23.79867 23.93725 23.93892 23.94762 23.95784 23.99151 24.02695 24.08135 24.10201 24.18261 24.49048 25.87289 26.16454 26.76793 35.43815 35.48707 35.66772 35.88571 49.86626 49.90925 189.33160 215.80562 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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.456161 0.434571 -0.147583 -0.208002 -0.061012 -0.049117 0.042464 -0.273824 0.897065 0.505408 1.374448 -0.872486 -1.115462 0.033744 -0.484673 -0.385236 0.752767 -0.700131 -0.576075 -0.490677 -1.513774 0.165131 0.174706 0.208952 0.203773 0.198671 0.205470 0.209910 0.195548 0.155451 0.156130 0.162368 0.184449 0.160860 -0.00000 -12.2833 -3.9088 5.1452 13.8792 -164.1612 -145.6619 -127.6792 4.1601 4.2873 -8.6102 -18.3271 0.1722 18.1549 4.1601 4.2873 -8.6102 -297.9862 -55.9929 21.0897 -37.7299 -17.5334 18.6359 -5.8026 -12.9580 26.8498 -15.6593 -6039.5367 -2770.0506 -742.8806 21.7680 73.8180 -40.8295 -53.6542 24.0221 -31.4105 -1421.8948 -959.1477 -571.6230 18.2777 -3.9555 -12.1714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum cyazofamid CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.2941966 RMSD=1.801e-10 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3392045151 -3.3678159849 0.1405520109 0 -1.6706131259 1.2934931604 -0.4936183348 0 -0.9737568553 1.9347198616 -1.5902288281 0 -3.1096718513 1.1060875819 -0.5231524801 0 -1.1099904672 -0.420764547 -0.4649964125 0 -1.2197289508 1.943197853 0.9158691243 0 -1.2107504262 -2.651020912 -0.3320816384 0 -4.435507646 -1.7101306026 -0.9918826963 0 0.1846863782 -0.8615706273 -0.2063370485 0 1.3749155238 -0.0196311662 -0.04201727 0 -1.9140911301 -1.5488581234 -0.5249624278 0 0.059170733 -2.2351033967 -0.1327216855 0 2.1059516164 -0.0981951961 1.1508899699 0 1.8265054532 0.8251791314 -1.0627497438 0 -0.0192815399 2.7918264029 1.0397284655 0 -1.703652935 1.3068557762 2.1531850131 0 3.6974333489 1.53824232 0.3181204472 0 3.2493339458 0.6735200169 1.3249338025 0 2.9709477374 1.5931531077 -0.8775301752 0 4.9118564403 2.4042386421 0.5260526126 0 -3.3066033033 -1.5831821536 -0.7848821231 0 1.7699872671 -0.755433592 1.9446091471 0 1.2848136565 0.8790094897 -1.9978891772 0 0.2958181146 3.1493752363 0.0639451522 0 0.7941238398 2.2429093294 1.5142680457 0 -0.29856698 3.6480375528 1.6562033073 0 -0.9932106893 0.5499036329 2.4975382434 0 -2.682927617 0.8577508483 1.9959929836 0 -1.8000861459 2.0880381709 2.9076376939 0 3.8002824544 0.6057088812 2.2572881285 0 3.3083255706 2.2426974935 -1.6785538069 0 5.4170691854 2.6165841577 -0.4191968697 0 4.6250678482 3.3655416007 0.9679207596 0 5.6273176692 1.9328558808 1.204202878 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H13ClN4O2S)] 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3392,-3.3678,.1406;-1.6706,1.2935,-.4936;-.9738,1.9347,-1.5902;-3.1097,1.1061,-.5232;-1.11,-.4208,-.465;-1.2197,1.9432,.9159;-1.2107,-2.651,-.3321;-4.4355,-1.7101,-.9919;.1847,-.8616,-.2063;1.3749,-.0196,-.042;-1.9141,-1.5489,-.525;.0592,-2.2351,-.1327;2.106,-.0982,1.1509;1.8265,.8252,-1.0628;-.0193,2.7918,1.0397;-1.7037,1.3069,2.1532;3.6974,1.5382,.3181;3.2493,.6735,1.3249;2.9709,1.5932,-.8775;4.9119,2.4042,.5261;-3.3066,-1.5832,-.7849;1.77,-.7554,1.9446;1.2848,.879,-1.9979;.2958,3.1494,.0639;.7941,2.2429,1.5143;-.2986,3.648,1.6562;-.9932,.5499,2.4975;-2.6829,.8578,1.996;-1.8001,2.088,2.9076;3.8003,.6057,2.2573;3.3083,2.2427,-1.6786;5.4171,2.6166,-.4192;4.6251,3.3655,.9679;5.6273,1.9329,1.2042; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/cyazofamid/octan #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 cyazofamid CONF4 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 25 26 27 28 29 30 31 32 33 34 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1078 A 952 A 952 1392 1078 84 84 2056.8549368220 34 34 34 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 -0.0464087818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.584709 0.000000 6.038400 1.448908 0.000000 6.344196 1.451511 2.527334 0.000000 3.879479 1.803828 2.614004 2.516622 0.000000 5.946102 1.616189 2.518154 2.518615 2.739918 0.000000 2.690622 3.974514 4.761105 4.214057 2.236484 4.760705 0.000000 6.113725 4.112744 5.062279 3.147798 3.605432 5.227577 3.423401 0.000000 2.781099 2.858140 3.328121 3.850305 1.391906 3.331434 2.272705 4.762702 0.000000 3.353349 3.347161 3.425304 4.648683 2.552367 3.391522 3.700543 6.125443 1.467143 0.000000 3.786218 2.852933 3.762225 2.911727 1.386639 3.840910 1.321610 2.569351 2.231312 3.659144 0.000000 1.730954 3.946314 4.536374 4.621424 2.183843 4.493699 1.351085 4.606071 1.381219 2.578319 2.125688 0.000000 3.507008 4.347832 4.596855 5.608515 3.613506 3.909306 4.440342 7.069689 2.473068 1.401290 4.590604 3.225422 0.000000 4.389374 3.573943 3.057905 4.973522 3.245411 3.800584 4.673624 6.756155 2.504823 1.399833 4.462884 3.654279 2.414728 0.000000 6.371436 2.706114 2.926146 3.851600 3.711413 1.475326 5.738122 6.625565 3.865436 3.319375 4.987996 5.162443 3.589039 3.419802 0.000000 5.929775 2.647043 3.865244 3.029848 3.192488 1.473114 4.699393 5.143607 3.719576 4.007002 3.920696 4.569288 4.182326 4.799611 2.506398 0.000000 5.446300 5.434588 5.061522 6.872494 5.249981 4.969887 6.485596 8.855098 4.286438 2.819709 6.459890 5.261022 2.429866 2.432207 3.988253 5.709005 0.000000 4.624257 5.281797 5.284250 6.636226 4.837873 4.663897 5.804363 8.372946 3.754112 2.421251 5.917942 4.556533 1.390381 2.783608 3.905434 5.061541 1.400789 0.000000 5.320742 4.667041 4.023096 6.110381 4.569475 4.571716 5.983070 8.110508 3.773516 2.417948 5.818947 4.867107 2.779094 1.390625 3.748889 5.578449 1.400135 2.402930 0.000000 6.799196 6.752954 6.272124 8.193348 6.724988 6.161238 7.986135 10.324988 5.792067 4.325251 7.957711 6.745816 3.811259 3.812757 4.972948 6.900491 1.505991 2.529344 2.528840 0.000000 5.062102 3.322132 4.297254 2.709143 2.505723 4.436548 2.395393 1.154725 3.611723 4.991308 1.416978 3.489806 5.937015 5.676814 5.768569 4.421991 7.747027 7.247368 7.036003 9.228280 0.000000 3.203863 4.688367 5.221124 5.776347 3.769944 4.156840 4.202543 6.931277 2.674138 2.155034 4.505634 3.071094 1.083893 3.397902 4.074720 4.045086 3.409027 2.148109 3.862983 4.676235 5.822977 0.000000 4.755146 3.342032 2.526233 4.640896 3.126381 3.986881 4.632912 6.359070 2.729388 2.154323 4.277505 3.831286 3.397647 1.082041 3.819248 5.132777 3.408698 3.865581 2.146684 4.674617 5.349288 4.295357 0.000000 6.600629 2.760802 2.413193 4.014607 3.873238 2.116015 6.005929 6.864038 4.021578 3.349370 5.225314 5.393263 3.873596 3.002388 1.085948 3.428948 3.772445 4.055022 3.234891 4.698572 6.007915 4.577948 3.222396 0.000000 5.802107 3.317820 3.585845 4.547864 3.826003 2.122148 5.601703 7.018288 3.601346 2.806855 5.086294 4.827559 2.708082 3.117177 1.090012 2.742863 3.218156 2.920083 3.298703 4.237726 6.061438 3.182383 3.799506 1.781411 0.000000 7.362180 3.471041 3.732380 4.371889 4.659726 2.074394 6.668095 7.268879 4.902974 4.374505 5.863031 6.159511 4.480102 4.458382 1.091393 2.775318 4.712719 4.641669 4.618667 5.474741 6.509442 4.873669 4.850464 1.771227 1.785638 0.000000 5.132648 3.155759 4.316009 3.730056 3.119687 2.119966 4.277849 5.397520 3.269655 3.518769 3.793195 3.972661 3.440683 4.549970 2.846044 1.093748 5.265816 4.403347 5.309803 6.495778 4.547101 3.105624 5.050403 3.786981 2.650972 3.284632 0.000000 6.121734 2.722649 4.116080 2.567075 3.188291 2.117974 4.460798 4.311955 4.003690 4.624865 3.569046 4.649331 4.955946 5.449032 3.427842 1.088753 6.632295 5.972938 6.384689 7.888795 3.752385 4.736397 5.629788 4.225787 3.773673 3.685964 1.789263 0.000000 6.875918 3.495226 4.575711 3.801258 4.259693 2.079648 5.770769 6.047958 4.726135 4.819063 5.002275 5.602693 4.808629 5.523672 2.675008 1.090295 6.101688 5.477450 6.110251 7.128962 5.420531 4.664566 5.919675 3.688609 2.948795 2.500849 1.784681 1.767516 0.000000 5.130924 6.162080 6.273843 7.465166 5.707474 5.365519 6.513185 9.151419 4.614639 3.400038 6.710972 5.270510 2.142511 3.868671 4.566249 5.549392 2.154198 1.085093 3.389680 2.732669 8.034542 2.464260 4.950637 4.854097 3.502784 5.139809 4.799834 6.493367 5.829613 0.000000 6.218074 5.205275 4.294052 6.619481 5.299837 5.227237 6.795845 8.721429 4.643385 3.396242 6.555936 5.744328 3.864095 2.141113 4.331694 6.377927 2.152759 3.389209 1.085067 2.730878 7.693717 4.947988 2.460939 3.596327 4.063905 5.109331 6.229648 7.163483 6.866800 4.290991 0.000000 7.263287 7.210503 6.532910 8.660122 7.199312 6.803157 8.466596 10.775978 6.286549 4.840548 8.432556 7.233811 4.560559 4.063919 5.631437 7.683568 2.159538 3.393607 2.690909 1.092624 9.688871 5.500844 4.752575 5.171509 5.024892 6.167632 7.339632 8.633457 7.964579 3.717686 2.484466 0.000000 7.537874 6.787126 6.319669 8.194793 7.019990 6.015598 8.482087 10.568695 6.242143 4.800298 8.315084 7.309313 4.286828 4.290573 4.680202 6.759863 2.149830 3.044188 3.046828 1.096174 9.511761 5.107626 5.112355 4.427901 4.029259 4.979530 6.467813 7.794405 6.832066 3.155854 3.162027 1.764171 0.000000 6.900463 7.520052 7.168196 8.944400 7.329193 6.853123 8.374442 10.924953 6.278589 4.842334 8.484409 7.082620 4.065468 4.562039 5.713927 7.418596 2.159934 2.693568 3.391948 1.092691 9.804791 4.759632 5.497393 5.586143 4.853044 6.185650 6.885976 8.416826 7.621817 2.491659 3.712683 1.774011 1.764348 0.000000 C13H13ClN4O2S 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 0 0 0 0 0 0 0 0 0 0 311.6826999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;5;6;7;8;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0543,3.7094,.2503;1.2875,-1.6738,-.3904;.5711,-2.0024,-1.6062;2.6969,-1.9863,-.2394;1.3314,.127,-.2945;.4607,-2.1783,.9034;2.1504,2.1841,.0208;4.9353,.2249,-.3337;.2351,.973,-.1535;-1.1782,.5812,-.1928;2.4656,.9155,-.1742;.7998,2.2186,.0398;-1.9947,.8637,.9104;-1.7437,-.0248,-1.3209;-.9589,-2.5715,.8223;.9578,-1.7865,2.2336;-3.913,-.1047,-.2239;-3.3422,.5216,.8915;-3.0925,-.3633,-1.3285;-5.3628,-.5123,-.2247;3.8116,.4828,-.2685;-1.5691,1.3404,1.7858;-1.1303,-.2282,-2.1887;-1.2408,-2.7675,-.2079;-1.5991,-1.7949,1.2409;-1.0664,-3.4919,1.399;.5006,-.845,2.5511;2.0425,-1.6923,2.2254;.6862,-2.5787,2.9316;-3.9593,.7415,1.7566;-3.5159,-.832,-2.2108;-5.7778,-.5083,-1.2354;-5.4747,-1.5281,.1718;-5.9647,.1513,.4008; 0.3800218 0.2359764 0.1686331 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= 952 RedAO= T EigKep= 1.01D-06 NBF= 952 NBsUse= 948 1.00D-06 EigRej= 9.34D-07 NBFU= 948 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= 1061 1061 1061 1061 1061 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1731.29788013882 -1731.41321069292 -0.115330554097 -1731.40893554706 0.004275145856 -1731.41614907836 -0.007213531299 -1731.41632700267 -0.000177924307 -1731.41635423590 -0.000027233236 -1731.41635847355 -0.000004237640 -1731.41635884744 -0.000000373895 -1731.41635890310 -0.000000055657 -1731.41635890979 -0.000000006693 -1731.41635891071 -0.000000000922 -1731.41635891070 0.000000000008 -1731.41635891073 -0.000000000030 -1731.41635891 13 1.725625980196e+03 -8.185014019757e+03 2.671160975656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244373070 LenY= 4243209908 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. PT35927.500S 2022-06-15T18:24:15.000 -101.57159 -89.10228 -19.16076 -19.15714 -14.41892 -14.38553 -14.34736 -14.33516 -10.29209 -10.27092 -10.25165 -10.23850 -10.21424 -10.20962 -10.20218 -10.19355 -10.18677 -10.18509 -10.17875 -10.17793 -10.16381 -9.48628 -8.15455 -7.25035 -7.24135 -7.24106 -6.11930 -6.11698 -6.11620 -1.16180 -1.06167 -1.04924 -0.97145 -0.93227 -0.92773 -0.88422 -0.86721 -0.80782 -0.77240 -0.75781 -0.74841 -0.73907 -0.70860 -0.67642 -0.63784 -0.62774 -0.61578 -0.58676 -0.57521 -0.54907 -0.53350 -0.52055 -0.51064 -0.49545 -0.48120 -0.47143 -0.46876 -0.46820 -0.46560 -0.43069 -0.42995 -0.42676 -0.42548 -0.41628 -0.40389 -0.39766 -0.39638 -0.39350 -0.38839 -0.38368 -0.38222 -0.37188 -0.36315 -0.35952 -0.35566 -0.35196 -0.34689 -0.33544 -0.33158 -0.32015 -0.28762 -0.27306 -0.26727 -0.24261 -0.07387 -0.03322 -0.02623 -0.01571 -0.00735 -0.00246 0.00628 0.01091 0.01335 0.01818 0.02134 0.02901 0.03186 0.03408 0.04051 0.04609 0.04726 0.05277 0.05442 0.05852 0.06261 0.06589 0.06754 0.07035 0.07274 0.07726 0.07916 0.08311 0.08837 0.09131 0.09524 0.09807 0.10133 0.10709 0.10977 0.11128 0.11608 0.11942 0.12154 0.12599 0.12887 0.13523 0.13698 0.13821 0.14267 0.14520 0.14735 0.15000 0.15429 0.16084 0.16255 0.16711 0.16992 0.17293 0.17415 0.17823 0.18260 0.18351 0.18768 0.19106 0.19255 0.19637 0.20184 0.20331 0.20670 0.21032 0.21432 0.21803 0.21913 0.22316 0.22435 0.22756 0.23235 0.23557 0.23767 0.23974 0.24181 0.24579 0.24732 0.24995 0.25399 0.25492 0.26036 0.26189 0.26550 0.26800 0.27081 0.27486 0.27731 0.27797 0.27870 0.28469 0.28917 0.29239 0.29682 0.29742 0.30136 0.30775 0.31226 0.31314 0.31711 0.31774 0.32135 0.32670 0.32985 0.33423 0.33811 0.33876 0.34365 0.34958 0.35223 0.35513 0.35962 0.36330 0.36703 0.36848 0.37136 0.37439 0.37763 0.38652 0.38880 0.39646 0.39725 0.40385 0.40677 0.41344 0.41682 0.42112 0.42329 0.43380 0.43535 0.44365 0.44742 0.45275 0.45772 0.46449 0.46529 0.47045 0.47881 0.48065 0.48325 0.49053 0.49568 0.49837 0.50115 0.50608 0.50729 0.51611 0.52064 0.52275 0.52680 0.53295 0.53522 0.54117 0.54139 0.54477 0.55396 0.56066 0.56273 0.56882 0.57240 0.57360 0.58195 0.58576 0.58740 0.59263 0.59336 0.59704 0.60248 0.60419 0.60669 0.61105 0.61468 0.61565 0.62563 0.62624 0.62711 0.63115 0.63914 0.64522 0.64722 0.65283 0.65905 0.66268 0.66828 0.67116 0.67391 0.67992 0.68096 0.68701 0.69110 0.69557 0.69880 0.71209 0.71281 0.72579 0.72726 0.73469 0.73895 0.74361 0.74915 0.75315 0.75946 0.76199 0.76839 0.77068 0.77698 0.77754 0.78411 0.78696 0.79583 0.80042 0.80742 0.81746 0.82160 0.82507 0.82568 0.83152 0.83473 0.84344 0.84916 0.85076 0.85756 0.86082 0.86918 0.87221 0.87595 0.88830 0.89259 0.89729 0.89855 0.90058 0.90997 0.91585 0.92923 0.93124 0.93398 0.93785 0.94257 0.94919 0.95650 0.96416 0.97416 0.97583 0.98207 0.98962 0.99768 1.00530 1.01028 1.01474 1.02540 1.02719 1.03470 1.04050 1.04644 1.05572 1.06004 1.06405 1.07340 1.07716 1.07996 1.08639 1.08878 1.09547 1.10232 1.10885 1.11428 1.11813 1.13235 1.13403 1.13844 1.14133 1.14821 1.15016 1.15577 1.15873 1.16642 1.16849 1.17443 1.17958 1.18226 1.19296 1.19472 1.19903 1.20324 1.21105 1.21543 1.21624 1.22258 1.22756 1.23093 1.23444 1.24391 1.24636 1.25117 1.25358 1.25692 1.26105 1.26602 1.27144 1.27647 1.28302 1.29190 1.29486 1.29952 1.30582 1.31290 1.31533 1.31940 1.32618 1.32689 1.33338 1.34270 1.34814 1.35139 1.35592 1.36557 1.36690 1.37225 1.37801 1.38369 1.38815 1.39282 1.40095 1.40244 1.41382 1.41947 1.42275 1.43115 1.43730 1.44072 1.45542 1.45990 1.46400 1.46839 1.47770 1.48080 1.48262 1.49433 1.50667 1.51150 1.51581 1.52882 1.53412 1.54062 1.54357 1.54983 1.55521 1.55951 1.56233 1.57170 1.58536 1.59357 1.59768 1.60930 1.62221 1.62776 1.63626 1.63874 1.64775 1.65806 1.66971 1.67247 1.68720 1.69069 1.71156 1.72122 1.73142 1.74048 1.75540 1.75833 1.76633 1.77131 1.78766 1.79201 1.79982 1.80774 1.81374 1.82734 1.83905 1.84914 1.85557 1.85905 1.86388 1.88899 1.89868 1.90843 1.91522 1.92298 1.94045 1.94591 1.94854 1.96437 1.97163 1.97919 1.98476 1.99367 1.99973 2.00645 2.01787 2.02027 2.03075 2.04415 2.05138 2.06187 2.06640 2.08307 2.08776 2.09114 2.10360 2.11680 2.12507 2.13381 2.14531 2.15427 2.15860 2.16409 2.16549 2.17729 2.18273 2.19080 2.19998 2.20954 2.21869 2.22947 2.23313 2.25511 2.25995 2.26588 2.28041 2.28768 2.29451 2.30558 2.32021 2.33061 2.35744 2.36784 2.38597 2.39735 2.40523 2.41196 2.41955 2.42868 2.43454 2.45058 2.46940 2.47084 2.48771 2.49885 2.52179 2.53434 2.53668 2.55033 2.55443 2.57013 2.59098 2.61146 2.62647 2.63288 2.64946 2.66536 2.67928 2.69065 2.69758 2.70786 2.71957 2.72270 2.72952 2.73800 2.75905 2.76715 2.77151 2.77833 2.78316 2.79876 2.81948 2.82213 2.83211 2.84606 2.84792 2.85369 2.86454 2.87758 2.88066 2.89573 2.90267 2.90672 2.91606 2.92832 2.93093 2.94737 2.94934 2.95576 2.96221 2.97471 2.98418 2.98746 2.99675 3.01196 3.02014 3.03490 3.03843 3.04690 3.04797 3.05510 3.06282 3.07871 3.08838 3.09311 3.09702 3.11540 3.12129 3.12780 3.14683 3.15316 3.16641 3.17192 3.19107 3.19846 3.20715 3.22687 3.23654 3.24039 3.24802 3.25422 3.25483 3.26371 3.27203 3.28542 3.29242 3.30168 3.30533 3.31452 3.31566 3.32910 3.34540 3.35668 3.36353 3.36868 3.37698 3.38994 3.39153 3.41049 3.41721 3.42390 3.43141 3.45232 3.45754 3.46518 3.47803 3.49540 3.50132 3.50473 3.51438 3.52514 3.52991 3.54240 3.54468 3.55608 3.56195 3.56863 3.57984 3.59350 3.59659 3.60463 3.61749 3.62089 3.63201 3.64141 3.65101 3.65517 3.66007 3.66374 3.67825 3.68346 3.69033 3.70327 3.70749 3.72352 3.73538 3.73844 3.74551 3.75442 3.77096 3.78114 3.78658 3.80232 3.81661 3.83870 3.84774 3.86069 3.87597 3.89927 3.91452 3.92773 3.93537 3.96354 3.99386 3.99949 4.02069 4.02625 4.05047 4.06578 4.07930 4.08695 4.09323 4.11256 4.13819 4.14997 4.15539 4.17455 4.17831 4.18876 4.20572 4.21392 4.22315 4.23049 4.25182 4.26773 4.27450 4.28139 4.29173 4.30049 4.30718 4.32567 4.32788 4.33364 4.34028 4.34539 4.35557 4.36009 4.36551 4.37341 4.38324 4.39800 4.40486 4.41462 4.42628 4.43593 4.44170 4.44597 4.45652 4.47590 4.48404 4.50039 4.50104 4.51643 4.53687 4.54282 4.55205 4.57132 4.57785 4.58523 4.59449 4.59706 4.60429 4.61357 4.62232 4.65266 4.66537 4.67881 4.70221 4.70970 4.72433 4.74511 4.74935 4.75693 4.78777 4.81738 4.83279 4.84035 4.85229 4.86191 4.88152 4.88379 4.93133 4.94678 4.95774 4.97403 4.98793 5.03115 5.03578 5.03774 5.04515 5.05955 5.06437 5.08495 5.10977 5.11879 5.11999 5.14841 5.16193 5.18383 5.19671 5.21270 5.22606 5.25498 5.26748 5.29092 5.29182 5.34450 5.35375 5.38885 5.39571 5.41375 5.42544 5.45351 5.48231 5.54885 5.65075 5.65728 5.71056 5.71658 5.75560 5.76575 5.77941 5.78514 5.80341 5.81155 5.81678 5.81689 5.84017 5.85975 5.87627 5.87716 5.92482 5.93419 5.96216 5.96792 6.03383 6.07179 6.14111 6.14894 6.26844 6.31489 6.54891 6.57431 6.59407 6.65611 6.69858 7.00997 7.07852 7.12476 7.16713 7.18491 7.19309 7.21163 7.21660 7.23234 7.27099 7.28412 7.30661 7.32251 7.32814 7.33500 7.34731 7.34897 7.35651 7.37109 7.37328 7.38744 7.41908 7.43798 7.44670 7.46668 7.49145 7.50737 7.51883 7.55632 7.57386 7.60831 7.62618 7.64955 7.65419 7.69032 7.73675 7.78809 7.80461 7.86889 7.87819 7.91299 7.94418 7.94729 7.96332 7.97423 7.99712 8.01374 8.05649 8.06308 8.09482 8.10789 8.11652 8.12205 8.16394 8.26521 8.28776 8.31688 8.36999 8.39062 8.40199 8.46839 8.53260 8.57003 8.73175 9.21482 9.38402 10.11615 10.19012 10.20612 10.40692 10.42838 10.45569 10.49845 10.51606 10.60519 10.66230 10.70751 10.76618 10.87583 10.90026 10.96458 10.99537 11.10904 11.15714 11.18171 11.26118 11.87712 14.33821 14.36461 14.39714 14.40242 14.44221 14.46228 14.48650 14.52712 14.64985 14.79572 17.85289 17.96986 18.28872 24.07992 24.34213 24.35591 24.43541 24.61107 24.93093 25.02826 25.21022 25.32381 25.36182 25.42681 25.44752 25.77778 26.16754 26.90011 28.54336 35.85780 36.08056 36.33979 37.04308 50.07195 50.17506 190.30511 216.13658 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 25 26 27 28 29 30 31 32 33 34 Cl S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.609407 1.010657 -0.647888 -0.589756 -0.724602 -0.407689 -0.958849 -1.184821 1.132470 1.212155 1.389371 0.570328 -0.738945 -0.546112 -0.173248 -0.083386 0.645781 -0.656729 -0.710334 -0.552056 0.427343 0.165472 0.156603 0.181516 0.212504 0.167356 0.191764 0.182498 0.162556 0.146060 0.146864 0.152771 0.176872 0.152883 -0.00000 -12.1338 -3.9325 5.0104 13.7040 -163.7698 -144.6303 -127.0223 3.8597 4.3679 -8.5117 -18.6290 0.5105 18.1185 3.8597 4.3679 -8.5117 -292.9904 -57.4881 19.5043 -35.6406 -18.3414 18.3399 -4.9339 -13.3686 25.9750 -15.4873 -6040.8752 -2755.5751 -741.4092 10.5510 73.9582 -42.6520 -52.5844 22.9057 -28.6256 -1414.9965 -958.8198 -568.2910 17.6787 -3.1275 -12.7246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-06-15T00:00:00.000 0 Single Point cyazofamid CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1731.4163589 RMSD=4.353e-09 Dipole=3.7017115,2.8918981,2.6463451 Quadrupole=-12.4681105,-0.0751837,12.5432942,-2.2760435,-8.4293998,3.5931381 PG=C01 [X(C13H13Cl1N4O2S1)] 0 1.3392045151 -3.3678159849 0.1405520109 0 -1.6706131259 1.2934931604 -0.4936183348 0 -0.9737568553 1.9347198616 -1.5902288281 0 -3.1096718513 1.1060875819 -0.5231524801 0 -1.1099904672 -0.420764547 -0.4649964125 0 -1.2197289508 1.943197853 0.9158691243 0 -1.2107504262 -2.651020912 -0.3320816384 0 -4.435507646 -1.7101306026 -0.9918826963 0 0.1846863782 -0.8615706273 -0.2063370485 0 1.3749155238 -0.0196311662 -0.04201727 0 -1.9140911301 -1.5488581234 -0.5249624278 0 0.059170733 -2.2351033967 -0.1327216855 0 2.1059516164 -0.0981951961 1.1508899699 0 1.8265054532 0.8251791314 -1.0627497438 0 -0.0192815399 2.7918264029 1.0397284655 0 -1.703652935 1.3068557762 2.1531850131 0 3.6974333489 1.53824232 0.3181204472 0 3.2493339458 0.6735200169 1.3249338025 0 2.9709477374 1.5931531077 -0.8775301752 0 4.9118564403 2.4042386421 0.5260526126 0 -3.3066033033 -1.5831821536 -0.7848821231 0 1.7699872671 -0.755433592 1.9446091471 0 1.2848136565 0.8790094897 -1.9978891772 0 0.2958181146 3.1493752363 0.0639451522 0 0.7941238398 2.2429093294 1.5142680457 0 -0.29856698 3.6480375528 1.6562033073 0 -0.9932106893 0.5499036329 2.4975382434 0 -2.682927617 0.8577508483 1.9959929836 0 -1.8000861459 2.0880381709 2.9076376939 0 3.8002824544 0.6057088812 2.2572881285 0 3.3083255706 2.2426974935 -1.6785538069 0 5.4170691854 2.6165841577 -0.4191968697 0 4.6250678482 3.3655416007 0.9679207596 0 5.6273176692 1.9328558808 1.204202878