Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization vinclozolin CONF2 octanol EM64L-G16RevC.01 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 73 73 466 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H9Cl2NO3)] C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.03929999999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.1307,1.177;2.983,2.6622,-1.1492;-2.9224,-1.3059,-.5413;-1.6727,1.4799,1.1337;-1.0779,-2.3218,-1.2794;-.9868,-.3486,-.0842;-3.2649,-.1175,.189;-1.9053,.4878,.5015;-4.0013,-.499,1.4607;-1.6106,-1.4239,-.6996;.4135,-.1585,-.0585;-4.0544,.7953,-.715;.9375,1.0166,-.5741;1.2252,-1.1372,.4936;2.5925,-.9211,.5086;2.3083,1.2021,-.5218;-4.5362,1.9706,-.3367;3.1546,.2434,.011;-4.2288,.3948,2.0389;-4.9412,-.9911,1.2135;-3.4041,-1.1682,2.0809;-4.2072,.4371,-1.7276;.2922,1.7632,-1.0163;.8009,-2.0406,.9091;-5.0894,2.584,-1.0361;-4.4079,2.3703,.6622;4.2242,.3992,.0373; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711093/Gau-20317.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711093/" chk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/octanol/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization vinclozolin CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7264 1.7265 1.4363 1.3266 1.1992 1.1942 1.3734 1.3871 1.4133 1.5207 1.5183 1.5078 1.0886 1.0894 1.0905 1.3861 1.3862 1.3253 1.085 1.3843 1.0814 1.3844 1.0812 1.3855 1.3853 1.0824 1.0836 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.7185 111.1345 124.9562 123.9061 102.7462 109.4846 108.7198 111.1929 110.5126 113.5991 126.7931 127.6653 105.5394 109.8691 109.9915 111.4082 108.1245 108.4388 108.9321 124.4631 108.832 126.7046 118.8075 119.4979 121.6892 123.7835 115.6866 120.5274 118.288 120.7841 120.9239 118.1938 120.8811 120.9229 119.1282 118.9982 121.8719 119.1112 119.0984 121.7885 120.2617 123.1755 116.5628 118.1578 120.9154 120.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 -1.4484 -119.6903 115.6801 -179.5169 0.6554 178.0611 -1.4247 -1.3072 179.207 0.5539 -179.2688 179.9301 0.1073 -57.9666 121.2054 122.7434 -58.0846 -177.7937 1.6861 -60.7612 118.7186 66.3601 -114.1601 177.7423 -63.3465 57.5488 64.8999 -176.1888 -55.2935 -60.5168 58.3944 179.2897 179.1386 -1.438 -68.8057 110.6177 56.973 -123.6035 178.8568 -1.861 -0.2963 178.986 -179.7893 -0.3199 -0.6419 178.8275 179.5153 -0.5125 0.1185 -179.9093 -179.6329 0.8766 1.0859 -178.4046 -179.4256 1.0528 1.1052 -178.4164 179.9747 0.0135 -0.5031 179.5357 -179.9785 -0.0173 -0.4879 179.4733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 484 A 466 A 754 484 1518.1248306113 27 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= 466 RedAO= T EigKep= 1.27D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 6.49D-07 NBFU= 465 Berny optimization. local minimum Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00382 0.00639 0.00894 0.01257 0.01693 0.01957 0.02095 0.02276 0.02281 0.02284 0.02287 0.02287 0.02292 0.02298 0.02328 0.03012 0.03127 0.03884 0.04539 0.05809 0.05834 0.06128 0.07892 0.10416 0.13828 0.15585 0.15861 0.15975 0.16002 0.16010 0.16012 0.16093 0.16312 0.16635 0.18214 0.20193 0.22187 0.22797 0.23448 0.23622 0.24684 0.24994 0.25006 0.25025 0.25270 0.25588 0.28329 0.29406 0.30589 0.32877 0.33058 0.34704 0.34837 0.35060 0.35219 0.35483 0.35691 0.35808 0.35846 0.35921 0.35942 0.42684 0.43052 0.43835 0.43969 0.47338 0.48116 0.48133 0.48187 0.52064 0.53277 0.62734 1.04861 1.07630 -1.96977757e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32336 3.32361 2.78397 2.53211 2.28152 2.27277 2.61775 2.65032 2.69748 2.89647 2.87172 2.84555 2.06146 2.06119 2.06320 2.63072 2.63144 2.51045 2.05422 2.62535 2.04283 2.62477 2.04308 2.62895 2.62848 2.04977 2.04892 2.04382 1.94176 1.94094 2.18215 2.15979 1.78635 1.89517 1.87188 1.92903 1.92289 2.04002 2.21421 2.21739 1.85151 1.91629 1.91647 1.91668 1.91005 1.89745 1.90674 2.17061 1.90411 2.20846 2.07341 2.08260 2.12712 2.18300 1.99008 2.10988 2.05954 2.10732 2.11633 2.05889 2.10874 2.11555 2.07616 2.07405 2.13295 2.07620 2.07464 2.13231 2.10160 2.14242 2.03915 2.05542 2.11352 2.11425 -0.01287 -2.05301 2.01092 -3.13152 0.00867 3.12042 -0.00808 0.00459 -3.12392 -0.00000 3.14016 3.11622 -0.02681 -0.94280 2.18707 2.22767 -0.92564 -3.11626 0.01221 -1.10057 2.02790 1.18038 -1.97433 3.05142 -1.13095 0.96601 1.10501 -3.07737 -0.98040 -1.11264 0.98817 3.08514 2.34716 -0.81700 -2.00478 1.11425 0.21588 -2.94828 3.12523 -0.01637 -0.00433 3.13726 -3.13910 0.00440 -0.00961 3.13389 3.12199 -0.01538 0.00442 -3.13296 -3.13772 0.01332 0.00387 -3.12827 -3.13347 0.01549 0.00621 -3.12801 -3.14128 -0.00011 -0.00705 3.13412 -3.13997 0.00205 -0.00781 3.13420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00008 -0.00007 -0.00005 -0.00002 0.00008 0.00011 0.00006 0.00007 -0.00007 -0.00006 -0.00002 -0.00004 0.00012 0.00010 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 -0.00003 -0.00015 -0.00020 -0.00016 -0.00021 -0.00017 -0.00021 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00008 -0.00005 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00003 0.00006 -0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00008 0.00009 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 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 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00006 0.00007 0.00008 -0.00007 -0.00008 -0.00004 -0.00003 0.00014 0.00015 0.00007 0.00006 -0.00011 -0.00012 -0.00006 -0.00008 0.00014 0.00012 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00021 -0.00017 -0.00019 -0.00015 -0.00021 -0.00017 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.32336 3.32361 2.78396 2.53211 2.28151 2.27277 2.61777 2.65030 2.69747 2.89648 2.87171 2.84554 2.06146 2.06119 2.06320 2.63072 2.63145 2.51045 2.05422 2.62535 2.04283 2.62477 2.04308 2.62895 2.62848 2.04977 2.04892 2.04382 1.94176 1.94094 2.18213 2.15981 1.78636 1.89518 1.87188 1.92902 1.92291 2.04000 2.21420 2.21740 1.85149 1.91626 1.91648 1.91669 1.91005 1.89745 1.90674 2.17059 1.90412 2.20847 2.07340 2.08261 2.12712 2.18297 1.99011 2.10989 2.05954 2.10732 2.11633 2.05889 2.10875 2.11554 2.07616 2.07405 2.13295 2.07620 2.07464 2.13231 2.10161 2.14240 2.03916 2.05542 2.11352 2.11425 -0.01281 -2.05294 2.01100 -3.13159 0.00859 3.12038 -0.00811 0.00473 -3.12377 0.00007 3.14022 3.11611 -0.02692 -0.94287 2.18699 2.22781 -0.92552 -3.11626 0.01220 -1.10057 2.02790 1.18037 -1.97436 3.05138 -1.13100 0.96598 1.10496 -3.07743 -0.98045 -1.11268 0.98812 3.08510 2.34695 -0.81717 -2.00497 1.11410 0.21566 -2.94846 3.12520 -0.01638 -0.00434 3.13726 -3.13908 0.00440 -0.00960 3.13388 3.12199 -0.01534 0.00437 -3.13296 -3.13771 0.01332 0.00387 -3.12828 -3.13348 0.01549 0.00621 -3.12800 -3.14128 -0.00010 -0.00705 3.13412 -3.13997 0.00205 -0.00781 3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000677 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.334450e-09 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 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7586 1.7588 1.4732 1.3399 1.2073 1.2027 1.3853 1.4025 1.4274 1.5327 1.5196 1.5058 1.0909 1.0907 1.0918 1.3921 1.3925 1.3285 1.087 1.3893 1.081 1.389 1.0812 1.3912 1.3909 1.0847 1.0842 1.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.2549 111.2079 125.0279 123.7467 102.3505 108.5853 107.2509 110.5255 110.1736 116.8844 126.8647 127.0471 106.0835 109.7951 109.8056 109.8178 109.438 108.7157 109.2481 124.367 109.0976 126.5354 118.7974 119.324 121.8751 125.0768 114.0233 120.8872 118.0028 120.7404 121.2568 117.9657 120.8222 121.2121 118.9552 118.8345 122.209 118.9573 118.8681 122.1724 120.4129 122.7519 116.8348 117.7671 121.0955 121.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -0.7372 -117.6287 115.2174 -179.4231 0.4969 178.787 -0.4632 0.2631 -178.9872 0.0 179.9178 178.5464 -1.5358 -54.0187 125.3096 127.6362 -53.0355 -178.5486 0.6998 -63.0582 116.1903 67.631 -113.1205 174.8336 -64.7989 55.3484 63.3124 -176.3201 -56.1728 -63.7495 56.618 176.7653 134.4825 -46.8105 -114.8654 63.8416 12.3688 -168.9242 179.0622 -0.9377 -0.2482 179.7519 -179.8572 0.2518 -0.5503 179.5587 178.8769 -0.8815 0.2531 -179.5053 -179.778 0.7632 0.222 -179.2368 -179.5348 0.8875 0.3557 -179.2219 -179.9821 -0.0062 -0.404 179.5719 -179.9068 0.1173 -0.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0301035460 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.1307,1.177;2.983,2.6622,-1.1492;-2.9224,-1.3059,-.5413;-1.6727,1.4799,1.1337;-1.0779,-2.3218,-1.2794;-.9868,-.3486,-.0842;-3.2649,-.1175,.189;-1.9053,.4878,.5015;-4.0013,-.499,1.4607;-1.6106,-1.4239,-.6996;.4135,-.1585,-.0586;-4.0544,.7953,-.715;.9375,1.0166,-.5741;1.2252,-1.1372,.4936;2.5925,-.9211,.5086;2.3083,1.2021,-.5218;-4.5362,1.9706,-.3367;3.1546,.2434,.011;-4.2288,.3948,2.0389;-4.9412,-.9911,1.2135;-3.4041,-1.1682,2.0809;-4.2072,.4371,-1.7276;.2922,1.7632,-1.0163;.8009,-2.0406,.9091;-5.0894,2.584,-1.0362;-4.4079,2.3703,.6622;4.2242,.3992,.0373; 0.000000 5.366374 0.000000 6.821257 7.140700 0.000000 6.412950 5.318315 3.482561 0.000000 5.311114 6.430243 2.231389 4.541980 0.000000 5.104368 5.094933 2.207298 2.301517 2.308765 0.000000 7.247726 6.968030 1.436299 2.445272 3.434837 2.306052 0.000000 6.157944 5.598908 2.310723 1.199180 3.427817 1.373378 1.520743 0.000000 7.806123 8.098476 2.413091 3.073381 4.401922 3.390658 1.518309 2.507457 0.000000 5.608456 6.164331 1.326646 3.434653 1.194196 1.387133 2.287610 2.276857 3.352316 0.000000 3.967831 3.968410 3.560604 2.908224 2.897331 1.413338 3.686935 2.471425 4.681279 2.471622 0.000000 8.434848 7.293762 2.393001 3.091759 4.346731 3.334160 1.507787 2.488584 2.532122 3.301085 4.615464 0.000000 4.495077 2.687501 4.504935 3.153479 3.962843 2.409728 4.419151 3.085136 5.552455 3.530499 1.386101 4.998827 0.000000 2.687644 4.497123 4.278109 3.956787 3.138668 2.418361 4.614491 3.527083 5.353357 3.089907 1.386209 5.750565 2.421063 0.000000 1.726361 3.967483 5.627149 4.934261 4.316351 3.672921 5.920908 4.713266 6.675519 4.402086 2.377254 6.973109 2.768726 1.384363 0.000000 3.966371 1.726531 5.800969 4.320422 4.945512 3.667944 5.771249 4.394499 6.829008 4.720692 2.378263 6.378661 1.384285 2.770598 2.377005 0.000000 9.260220 7.594530 3.658062 3.256187 5.592205 4.247436 2.500471 3.134161 3.100937 4.495925 5.395340 1.325349 5.561325 6.598566 7.739162 6.890046 0.000000 2.686820 2.688172 6.295707 5.108026 5.114645 4.184578 6.432122 5.089472 7.338927 5.098211 2.771316 7.266472 2.419855 2.421075 1.385500 1.385304 7.890050 0.000000 8.296784 8.204561 3.355030 2.920729 5.321559 3.945960 2.147952 2.787659 1.088563 4.202637 5.124074 2.788253 5.822838 5.872019 7.113598 7.067014 2.867200 7.658330 0.000000 8.643882 9.040011 2.693294 4.098238 4.786493 4.211204 2.150088 3.451241 1.089354 3.865306 5.566334 2.774225 6.464211 6.209991 7.566936 7.770260 3.367250 8.277222 1.763362 0.000000 7.154122 8.117919 2.669629 3.302668 4.246612 3.347050 2.168644 2.735607 1.090456 3.318670 4.491184 3.477805 5.538266 4.893930 6.204205 6.709988 4.120502 7.020952 1.767756 1.773867 0.000000 8.741093 7.548785 2.469020 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3.10961 3.13005 3.16723 3.17984 3.18287 3.22993 3.24598 3.29709 3.35462 3.35780 3.37234 3.39068 3.44900 3.48882 3.51568 3.53640 3.57554 3.58890 3.62382 3.63374 3.73054 3.75565 3.80768 3.81755 3.82351 3.84515 3.91773 3.97721 3.99220 4.02823 4.09179 4.10555 4.13085 4.15258 4.23541 4.31380 4.83438 4.86076 5.01926 5.06514 5.08412 5.10284 5.19204 5.28306 5.41991 5.72947 5.80110 5.94770 9.77211 9.79883 23.52541 23.73925 23.78674 23.87554 23.88144 23.91043 23.94969 23.97176 24.06875 24.07021 24.16480 24.28903 25.82125 25.82935 26.09699 26.19161 26.61829 26.63152 35.56717 49.91794 50.00624 50.07549 215.76205 215.79380 1-A. 3.1344 1.1566 -1.6254 3.7154 -102.2433 -124.4100 -126.9528 2.6644 -2.9091 12.5813 15.6254 -6.5413 -9.0841 2.6644 -2.9091 12.5813 52.7228 3.3069 -5.3609 13.6240 20.8876 -12.3615 4.3074 9.2323 -14.1371 19.4883 -5481.5194 -1904.2900 -584.8789 43.8456 -31.8498 32.1332 43.2292 -0.7312 32.8836 -1257.3958 -1040.4318 -449.9307 32.3377 -14.4424 10.1441 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; 0.000000 5.427010 0.000000 6.846696 7.243219 0.000000 6.539184 5.297327 3.521942 0.000000 5.275971 6.539852 2.249733 4.580272 0.000000 5.149783 5.142821 2.234298 2.320186 2.328471 0.000000 7.316824 7.036389 1.473214 2.456974 3.480519 2.333379 0.000000 6.242607 5.622801 2.342139 1.207328 3.458306 1.385252 1.532743 0.000000 7.831338 8.109168 2.430381 3.084126 4.417452 3.386505 1.519648 2.508386 0.000000 5.614085 6.256434 1.339934 3.466434 1.202696 1.402487 2.323146 2.300330 3.357416 0.000000 4.004656 4.004951 3.599169 2.935907 2.919937 1.427445 3.726988 2.495285 4.677845 2.495767 0.000000 8.490324 7.380957 2.398654 3.100783 4.360701 3.343657 1.505801 2.491716 2.578033 3.308212 4.647155 0.000000 4.538003 2.718345 4.569977 3.123355 4.031579 2.426947 4.460029 3.085325 5.542451 3.586610 1.392115 5.047480 0.000000 2.717948 4.538868 4.289503 4.036029 3.101030 2.433847 4.656205 3.576161 5.355338 3.078119 1.392499 5.776851 2.434005 0.000000 1.758648 4.002648 5.648779 5.006455 4.296793 3.692030 5.966179 4.759799 6.674942 4.404303 2.383756 7.008847 2.779361 1.388970 0.000000 4.002159 1.758779 5.862273 4.314039 5.002383 3.688049 5.816470 4.407763 6.819005 4.769647 2.384152 6.434357 1.389276 2.780090 2.381820 0.000000 9.691909 8.357980 3.553622 3.826317 5.642461 4.571353 2.516238 3.520680 2.980053 4.586263 5.850834 1.328473 6.167915 6.987117 8.207865 7.536954 0.000000 2.718110 2.718485 6.344416 5.150843 5.141056 4.211448 6.484738 5.127382 7.338210 5.131185 2.784049 7.320518 2.433649 2.434031 1.391182 1.390932 8.477848 0.000000 8.305187 8.173538 3.379558 2.905140 5.330700 3.925558 2.149921 2.771004 1.090877 4.203130 5.096695 2.871018 5.779582 5.856146 7.090356 7.022747 2.923935 7.627642 0.000000 8.661874 9.075714 2.710430 4.107350 4.813098 4.216835 2.149949 3.455756 1.090737 3.878875 5.574406 2.818831 6.475224 6.212336 7.568891 7.778927 2.970384 8.287182 1.780915 0.000000 7.128877 8.069911 2.634457 3.314081 4.195344 3.291646 2.150896 2.713911 1.091799 3.261126 4.430760 3.495994 5.470086 4.842273 6.148850 6.639633 4.052072 6.961209 1.773800 1.779576 0.000000 8.401454 6.962116 2.596635 3.483514 4.133714 3.333881 2.186751 2.816282 3.522827 3.233994 4.507319 1.087047 4.754631 5.705440 6.862908 6.115620 2.104562 7.069182 3.897389 3.771616 4.319874 0.000000 5.618981 2.868379 4.552262 2.826501 4.416789 2.651950 4.234729 2.928595 5.431128 3.801534 2.155237 4.518933 1.081019 3.411959 3.860350 2.158059 5.548338 3.414154 5.569553 6.332525 5.569394 4.148509 0.000000 2.867196 5.619982 4.044118 4.416809 2.796702 2.664363 4.592852 3.787540 5.086057 2.913546 2.156550 5.864392 3.412571 1.081153 2.157429 3.861212 7.059591 3.414275 5.705349 5.847126 4.420562 5.901310 4.303542 0.000000 10.519384 8.757060 4.396221 4.621673 6.369737 5.378390 3.496047 4.390261 4.062157 5.379725 6.594500 2.097697 6.756782 7.802629 8.975770 8.103096 1.084692 9.138613 3.969077 3.977402 5.133695 2.435615 6.018041 7.946627 0.000000 9.993724 8.941787 3.965386 4.016094 6.161925 5.008086 2.798848 3.836170 2.674686 5.065732 6.299158 2.121065 6.710106 7.342177 8.585245 8.060152 1.084240 8.930364 2.365237 2.562413 3.754114 3.085318 6.166711 7.328905 1.847682 0.000000 2.864604 2.865973 7.418612 6.137879 6.128906 5.292988 7.561328 6.186015 8.393440 6.190051 3.865592 8.378640 3.413610 3.413539 2.158540 2.158751 9.522646 1.081544 8.653049 9.352373 7.989883 8.104124 4.308523 4.307858 10.161118 9.975114 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8214,-2.3287,-.4992;-3.0826,2.9868,.3082;2.8021,-1.2049,.8214;1.5947,1.214,-1.4358;.9197,-1.9693,1.7876;.8672,-.3035,.1615;3.1717,-.1986,-.1891;1.8084,.3668,-.6026;3.8317,-.9077,-1.36;1.4758,-1.2408,1.0088;-.544,-.1027,.0847;3.9824,.86,.5105;-1.0467,1.1873,.2308;-1.3766,-1.1945,-.1472;-2.7448,-.9665,-.2195;-2.4209,1.3667,.1335;5.1156,1.3807,.0527;-3.2926,.3054,-.0867;4.0309,-.1932,-2.1599;4.7695,-1.3611,-1.0364;3.1688,-1.6862,-1.7426;3.5496,1.2017,1.4473;-.3838,2.0212,.4144;-.9672,-2.1881,-.2651;5.6295,2.1549,.6121;5.5696,1.0683,-.881;-4.3605,.4633,-.1529; 0.5447711 0.1992112 0.1610892 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 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= 466 RedAO= T EigKep= 1.38D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.92D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 1.23316916e+00 4.55037445e-01 -6.39484161e-01 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008888258 -0.010462846 0.005842675 0.005831101 0.012408591 -0.005448752 -0.012138373 -0.010908701 -0.004958239 0.002201672 0.012266616 0.008001891 0.007264336 -0.012482570 -0.008363799 0.002497350 0.001166299 -0.000008818 -0.006112161 0.008042820 0.004116833 -0.003111618 -0.002718354 -0.001051987 -0.002434892 -0.001827755 0.004893246 0.001480749 0.001266568 0.001417039 0.005117576 0.000745212 0.000402609 -0.001580497 0.000596903 -0.002737043 -0.003395219 0.003524307 -0.002830844 -0.002283323 -0.004119897 0.002427309 -0.004463997 0.004850505 -0.002726180 -0.003030867 -0.005980365 0.002574972 -0.002433437 0.003724676 0.000730580 0.005137858 0.000792321 0.000057317 0.000610310 0.002092369 0.000141952 -0.000706578 -0.000853941 -0.001837279 0.002029120 -0.000964501 -0.000283159 0.001416734 -0.001623549 -0.000228782 -0.000653178 0.000121368 0.000586148 -0.000575753 -0.000379708 -0.000498225 -0.000810134 0.000954048 -0.001110432 0.000760681 -0.000335995 0.000840367 0.000494284 0.000105578 0.000050601 0.012482570 0.004561177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1663.83229242601 -1663.83229326295 -0.000000836942 -1663.83229326993 -0.000000006978 -1663.83229327548 -0.000000005549 -1663.83229327602 -0.000000000546 -1663.83229327605 -0.000000000028 -1663.83229327609 -0.000000000043 -1663.83229327613 -0.000000000033 -1663.83229328 8 1.658681320199e+03 -6.926871008693e+03 2.101313301867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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) PT28861S 2023-01-13T07:14:03.000 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.366834 0.373446 -0.038548 -0.334151 -0.400324 0.426705 -0.130228 -0.073437 -0.468240 0.396719 -1.720272 0.132924 -0.238936 -0.283672 0.804016 0.971623 -0.417492 -1.045208 0.193808 0.190772 0.182398 0.187064 0.189350 0.190114 0.170937 0.167722 0.206077 -0.00000 -101.56848 -101.56834 -19.19702 -19.14296 -19.13821 -14.40373 -10.36115 -10.32033 -10.27733 -10.26096 -10.26090 -10.25490 -10.20878 -10.20734 -10.20732 -10.19355 -10.18127 -10.17760 -9.48302 -9.48288 -7.24767 -7.24753 -7.23786 -7.23773 -7.23745 -7.23732 -1.15844 -1.09093 -1.06505 -0.99142 -0.92274 -0.88789 -0.84652 -0.83736 -0.78064 -0.75879 -0.75736 -0.70158 -0.68418 -0.65876 -0.62307 -0.60832 -0.58642 -0.55115 -0.53010 -0.52623 -0.50582 -0.50448 -0.49372 -0.47768 -0.46714 -0.45676 -0.45100 -0.44219 -0.43529 -0.42712 -0.42312 -0.40919 -0.40257 -0.39905 -0.39692 -0.37770 -0.37461 -0.35162 -0.33957 -0.33621 -0.33144 -0.32902 -0.31743 -0.30363 -0.28657 -0.27229 -0.26646 -0.05627 -0.04253 -0.03964 -0.02054 -0.01346 0.00060 0.01299 0.01440 0.02194 0.02390 0.02972 0.03208 0.03948 0.04453 0.04834 0.05218 0.05798 0.06180 0.06516 0.07214 0.07679 0.08304 0.08418 0.08916 0.09376 0.09660 0.09986 0.10131 0.10363 0.10929 0.11621 0.11817 0.12040 0.12213 0.12787 0.12809 0.13022 0.13566 0.14033 0.14219 0.15227 0.15448 0.15758 0.16780 0.17114 0.17510 0.17808 0.17954 0.18145 0.18630 0.19228 0.19553 0.19622 0.20013 0.20193 0.20821 0.21123 0.21927 0.21990 0.22457 0.22850 0.23218 0.23717 0.24097 0.24391 0.24521 0.24679 0.25173 0.25527 0.26491 0.26570 0.26773 0.27207 0.27925 0.28273 0.28431 0.28782 0.28974 0.29650 0.30315 0.30550 0.31360 0.31740 0.32104 0.32794 0.33364 0.33566 0.34110 0.35250 0.36274 0.36387 0.36863 0.37573 0.37991 0.39285 0.39529 0.40662 0.42171 0.42659 0.43351 0.43829 0.44540 0.45197 0.46179 0.46240 0.46484 0.46847 0.47291 0.48832 0.50243 0.50463 0.51908 0.52662 0.53281 0.53776 0.54947 0.55458 0.56675 0.57162 0.58101 0.58767 0.59586 0.60592 0.61080 0.61660 0.62174 0.63236 0.63632 0.64594 0.65606 0.66220 0.66782 0.67400 0.68089 0.68635 0.68897 0.69478 0.70438 0.71212 0.71790 0.72455 0.72965 0.74180 0.75305 0.76440 0.77160 0.78557 0.81168 0.81465 0.81841 0.83520 0.84314 0.84849 0.85297 0.85595 0.85842 0.85986 0.86708 0.87215 0.88003 0.88619 0.89975 0.91341 0.92340 0.94074 0.94419 0.95174 0.95414 0.95841 0.96585 0.97527 1.00538 1.00876 1.01740 1.03813 1.05070 1.06326 1.08587 1.08746 1.09421 1.10671 1.11386 1.12795 1.13654 1.14995 1.16794 1.17368 1.18311 1.19048 1.19855 1.20884 1.22462 1.23801 1.24527 1.25456 1.26313 1.27472 1.28424 1.29666 1.32865 1.33784 1.35524 1.36619 1.39331 1.40046 1.40768 1.43429 1.45087 1.47000 1.48048 1.49578 1.50344 1.51705 1.54215 1.55393 1.55558 1.57090 1.58625 1.58913 1.60005 1.60813 1.61207 1.63074 1.64097 1.66177 1.67299 1.68546 1.69376 1.70154 1.70971 1.72875 1.74987 1.75581 1.77588 1.79064 1.80921 1.82109 1.82756 1.84989 1.87062 1.88979 1.90209 1.91547 1.91662 1.93222 1.94306 1.95986 1.96941 1.97493 1.98373 2.01127 2.01909 2.02764 2.04675 2.05401 2.08427 2.09654 2.12669 2.13187 2.15138 2.17097 2.18548 2.20715 2.22300 2.24227 2.25981 2.28226 2.28598 2.28779 2.30595 2.31248 2.34452 2.35855 2.40933 2.44184 2.44867 2.48618 2.50091 2.51523 2.51761 2.54154 2.55408 2.55613 2.56957 2.59589 2.61263 2.63085 2.63526 2.64734 2.65619 2.67422 2.67983 2.69712 2.72840 2.73607 2.74861 2.75025 2.75847 2.77632 2.77756 2.79853 2.80734 2.81928 2.83001 2.84503 2.85507 2.87218 2.89051 2.90847 2.91639 2.92405 2.94338 2.95257 2.98336 3.01132 3.05992 3.06971 3.08851 3.11570 3.12624 3.15058 3.16077 3.16800 3.20295 3.22206 3.26631 3.33916 3.34253 3.35889 3.37523 3.43462 3.46977 3.49695 3.51685 3.54910 3.56778 3.60671 3.61030 3.71630 3.76326 3.78816 3.81608 3.81728 3.83420 3.89625 3.96194 3.98354 4.00369 4.08679 4.10314 4.11479 4.13141 4.18416 4.38205 4.81871 4.82995 4.99672 5.06210 5.07254 5.09879 5.18225 5.26974 5.37958 5.69603 5.77865 5.90975 9.75942 9.78616 23.51795 23.72560 23.77418 23.85060 23.86128 23.88232 23.93049 23.96649 24.04652 24.05124 24.14031 24.26920 25.81789 25.82493 26.08536 26.17561 26.59620 26.60093 35.54089 49.91101 49.99907 50.06237 215.74852 215.78029 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.376775 0.385915 -0.016698 -0.346196 -0.394479 0.406535 -0.249490 -0.077646 -0.492747 0.389496 -1.600041 0.208659 -0.343739 -0.304261 0.811865 1.001085 -0.376729 -1.069645 0.199478 0.192291 0.189627 0.180156 0.191138 0.191056 0.172365 0.166265 0.208964 -0.00000 1.37661617e+00 4.86852531e-01 -6.63075995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4990 1.2375 -1.6854 4.0761 -99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218 18.3143 -9.3919 -8.9224 3.4583 -4.6134 14.2218 89.6060 0.5567 -5.5408 8.9701 27.4465 -24.8636 2.6841 7.4559 -8.8027 25.6898 -5523.5781 -1913.4081 -556.3628 102.9835 -115.3056 17.3734 52.0041 -8.2206 32.2622 -1341.6230 -1105.3606 -445.7640 52.9530 2.9275 6.9892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1663.8322933 4.68E-9 8.203E-6 13.1201632,-11.6928284,-1.4273347,-4.8812192,-3.2047744,-8.9281202 C01 [X(C12H9Cl2N1O3)] -1.3356739 0.7212608 0.5172286 0.000000268 -0.000003193 -0.000022097 -0.000002620 0.000008299 0.000015649 -0.000001969 0.000003727 -0.000009529 -0.000001675 -0.000014397 0.000006229 -0.000001519 0.000008261 -0.000018484 0.000002353 -0.000002564 -0.000016170 -0.000001434 -0.000004654 -0.000005671 0.000002900 0.000008904 0.000017699 0.000003056 -0.000011195 0.000000801 -0.000000715 0.000012018 -0.000001665 -0.000001562 0.000000809 0.000001210 0.000000734 0.000005853 0.000007102 -0.000000555 0.000006163 0.000005161 0.000001157 -0.000002499 -0.000012087 0.000002262 -0.000003790 -0.000010057 0.000001519 0.000008475 0.000003819 -0.000002850 -0.000001015 0.000013373 -0.000001113 0.000003331 -0.000003088 0.000001790 -0.000015217 0.000003098 0.000000208 -0.000009757 -0.000003724 0.000001383 -0.000016044 -0.000006882 -0.000001527 0.000011342 0.000008892 -0.000001360 0.000007297 0.000011287 0.000002019 -0.000003817 -0.000017222 -0.000001127 0.000007126 0.000019009 0.000000472 -0.000006241 0.000016762 -0.000000095 0.000002777 -0.000003414 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization vinclozolin CONF2 octanol EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; Optimization vinclozolin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/E2-E3/vinclozolin/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7586 1.7588 1.4732 1.3399 1.2073 1.2027 1.3853 1.4025 1.4274 1.5327 1.5196 1.5058 1.0909 1.0907 1.0918 1.3921 1.3925 1.3285 1.087 1.3893 1.081 1.389 1.0812 1.3912 1.3909 1.0847 1.0842 1.0815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.2549 111.2079 125.0279 123.7467 102.3505 108.5853 107.2509 110.5255 110.1736 116.8844 126.8647 127.0471 106.0835 109.7951 109.8056 109.8178 109.438 108.7157 109.2481 124.367 109.0976 126.5354 118.7974 119.324 121.8751 125.0768 114.0233 120.8872 118.0028 120.7404 121.2568 117.9657 120.8222 121.2121 118.9552 118.8345 122.209 118.9573 118.8681 122.1724 120.4129 122.7519 116.8348 117.7671 121.0955 121.1374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 -0.7372 -117.6287 115.2174 -179.4231 0.4969 178.787 -0.4632 0.2631 -178.9872 0.0 179.9178 178.5464 -1.5358 -54.0187 125.3096 127.6362 -53.0355 -178.5486 0.6998 -63.0582 116.1903 67.631 -113.1205 174.8336 -64.7989 55.3484 63.3124 -176.3201 -56.1728 -63.7495 56.618 176.7653 134.4825 -46.8105 -114.8654 63.8416 12.3688 -168.9242 179.0622 -0.9377 -0.2482 179.7519 -179.8572 0.2518 -0.5503 179.5587 178.8769 -0.8815 0.2531 -179.5053 -179.778 0.7632 0.222 -179.2368 -179.5348 0.8875 0.3557 -179.2219 -179.9821 -0.0062 -0.404 179.5719 -179.9068 0.1173 -0.4475 179.5766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00340 0.00420 0.00473 0.00759 0.01279 0.01624 0.01693 0.01779 0.01840 0.02100 0.02269 0.02431 0.02542 0.02989 0.03032 0.03064 0.03090 0.03954 0.04290 0.04345 0.04496 0.06199 0.06663 0.08738 0.10340 0.11043 0.11308 0.11431 0.11916 0.12146 0.12486 0.13197 0.14814 0.15437 0.15566 0.15617 0.16604 0.18108 0.18300 0.18420 0.19107 0.20272 0.20599 0.21487 0.22221 0.22843 0.23726 0.25251 0.25555 0.27001 0.29392 0.30492 0.32347 0.33847 0.34143 0.34311 0.34714 0.35200 0.35648 0.35772 0.36174 0.36457 0.36546 0.36620 0.37145 0.40021 0.42255 0.44003 0.46780 0.46955 0.51115 0.63016 0.83305 0.86302 Angle between quadratic step and forces= 70.91 degrees. 1 2 0.00018974 0.00000002 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32336 3.32361 2.78397 2.53211 2.28152 2.27277 2.61775 2.65032 2.69748 2.89647 2.87172 2.84555 2.06146 2.06119 2.06320 2.63072 2.63144 2.51045 2.05422 2.62535 2.04283 2.62477 2.04308 2.62895 2.62848 2.04977 2.04892 2.04382 1.94176 1.94094 2.18215 2.15979 1.78635 1.89517 1.87188 1.92903 1.92289 2.04002 2.21421 2.21739 1.85151 1.91629 1.91647 1.91668 1.91005 1.89745 1.90674 2.17061 1.90411 2.20846 2.07341 2.08260 2.12712 2.18300 1.99008 2.10988 2.05954 2.10732 2.11633 2.05889 2.10874 2.11555 2.07616 2.07405 2.13295 2.07620 2.07464 2.13231 2.10160 2.14242 2.03915 2.05542 2.11352 2.11425 -0.01287 -2.05301 2.01092 -3.13152 0.00867 3.12042 -0.00808 0.00459 -3.12392 -0.00000 3.14016 3.11622 -0.02681 -0.94280 2.18707 2.22767 -0.92564 -3.11626 0.01221 -1.10057 2.02790 1.18038 -1.97433 3.05142 -1.13095 0.96601 1.10501 -3.07737 -0.98040 -1.11264 0.98817 3.08514 2.34716 -0.81700 -2.00478 1.11425 0.21588 -2.94828 3.12523 -0.01637 -0.00433 3.13726 -3.13910 0.00440 -0.00961 3.13389 3.12199 -0.01538 0.00442 -3.13296 -3.13772 0.01332 0.00387 -3.12827 -3.13347 0.01549 0.00621 -3.12801 -3.14128 -0.00011 -0.00705 3.13412 -3.13997 0.00205 -0.00781 3.13420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00000 0.00002 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 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00010 0.00011 -0.00008 -0.00011 -0.00007 -0.00007 0.00021 0.00021 0.00012 0.00009 -0.00016 -0.00019 -0.00008 -0.00009 0.00024 0.00022 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00024 -0.00018 -0.00022 -0.00015 -0.00025 -0.00018 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00007 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00000 0.00002 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 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00010 0.00011 -0.00008 -0.00011 -0.00007 -0.00007 0.00021 0.00021 0.00012 0.00009 -0.00016 -0.00019 -0.00008 -0.00009 0.00024 0.00022 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00024 -0.00018 -0.00022 -0.00015 -0.00025 -0.00018 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00007 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 3.32335 3.32360 2.78395 2.53211 2.28150 2.27277 2.61778 2.65030 2.69748 2.89648 2.87172 2.84554 2.06146 2.06120 2.06320 2.63072 2.63144 2.51045 2.05422 2.62535 2.04283 2.62477 2.04308 2.62895 2.62848 2.04977 2.04892 2.04382 1.94176 1.94094 2.18212 2.15981 1.78636 1.89518 1.87189 1.92900 1.92293 2.04000 2.21421 2.21740 1.85149 1.91626 1.91648 1.91669 1.91005 1.89746 1.90674 2.17059 1.90413 2.20847 2.07339 2.08261 2.12712 2.18297 1.99009 2.10990 2.05954 2.10731 2.11633 2.05889 2.10875 2.11554 2.07616 2.07405 2.13295 2.07620 2.07464 2.13230 2.10161 2.14241 2.03916 2.05543 2.11351 2.11424 -0.01280 -2.05291 2.01103 -3.13161 0.00856 3.12035 -0.00816 0.00480 -3.12371 0.00012 3.14025 3.11606 -0.02699 -0.94288 2.18697 2.22791 -0.92542 -3.11626 0.01222 -1.10057 2.02791 1.18037 -1.97434 3.05136 -1.13103 0.96594 1.10495 -3.07744 -0.98047 -1.11270 0.98810 3.08507 2.34692 -0.81718 -2.00499 1.11410 0.21563 -2.94847 3.12520 -0.01640 -0.00434 3.13725 -3.13907 0.00440 -0.00959 3.13388 3.12203 -0.01532 0.00438 -3.13296 -3.13771 0.01333 0.00388 -3.12827 -3.13349 0.01549 0.00622 -3.12800 -3.14127 -0.00010 -0.00705 3.13412 -3.13997 0.00204 -0.00781 3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000741 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.932811e-09 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 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7586 1.7588 1.4732 1.3399 1.2073 1.2027 1.3853 1.4025 1.4274 1.5327 1.5196 1.5058 1.0909 1.0907 1.0918 1.3921 1.3925 1.3285 1.087 1.3893 1.081 1.389 1.0812 1.3912 1.3909 1.0847 1.0842 1.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.2549 111.2079 125.0279 123.7467 102.3505 108.5853 107.2509 110.5255 110.1736 116.8844 126.8647 127.0471 106.0835 109.7951 109.8056 109.8178 109.438 108.7157 109.2481 124.367 109.0976 126.5354 118.7974 119.324 121.8751 125.0768 114.0233 120.8872 118.0028 120.7404 121.2568 117.9657 120.8222 121.2121 118.9552 118.8345 122.209 118.9573 118.8681 122.1724 120.4129 122.7519 116.8348 117.7671 121.0955 121.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -0.7372 -117.6287 115.2174 -179.4231 0.4969 178.787 -0.4632 0.2631 -178.9872 0.0 179.9178 178.5464 -1.5358 -54.0187 125.3096 127.6362 -53.0355 -178.5486 0.6998 -63.0582 116.1903 67.631 -113.1205 174.8336 -64.7989 55.3484 63.3124 -176.3201 -56.1728 -63.7495 56.618 176.7653 134.4825 -46.8105 -114.8654 63.8416 12.3688 -168.9242 179.0622 -0.9377 -0.2482 179.7519 -179.8572 0.2518 -0.5503 179.5587 178.8769 -0.8815 0.2531 -179.5053 -179.778 0.7632 0.222 -179.2368 -179.5348 0.8875 0.3557 -179.2219 -179.9821 -0.0062 -0.404 179.5719 -179.9068 0.1173 -0.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 484 A 466 A 466 754 484 73 73 1503.0710870798 27 27 27 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 -0.0299449058 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.427010 0.000000 6.846696 7.243219 0.000000 6.539184 5.297327 3.521942 0.000000 5.275971 6.539852 2.249733 4.580272 0.000000 5.149783 5.142821 2.234298 2.320186 2.328471 0.000000 7.316824 7.036389 1.473214 2.456974 3.480519 2.333379 0.000000 6.242607 5.622801 2.342139 1.207328 3.458306 1.385252 1.532743 0.000000 7.831338 8.109168 2.430381 3.084126 4.417452 3.386505 1.519648 2.508386 0.000000 5.614085 6.256434 1.339934 3.466434 1.202696 1.402487 2.323146 2.300330 3.357416 0.000000 4.004656 4.004951 3.599169 2.935907 2.919937 1.427445 3.726988 2.495285 4.677845 2.495767 0.000000 8.490324 7.380957 2.398654 3.100783 4.360701 3.343657 1.505801 2.491716 2.578033 3.308212 4.647155 0.000000 4.538003 2.718345 4.569977 3.123355 4.031579 2.426947 4.460029 3.085325 5.542451 3.586610 1.392115 5.047480 0.000000 2.717948 4.538868 4.289503 4.036029 3.101030 2.433847 4.656205 3.576161 5.355338 3.078119 1.392499 5.776851 2.434005 0.000000 1.758648 4.002648 5.648779 5.006455 4.296793 3.692030 5.966179 4.759799 6.674942 4.404303 2.383756 7.008847 2.779361 1.388970 0.000000 4.002159 1.758779 5.862273 4.314039 5.002383 3.688049 5.816470 4.407763 6.819005 4.769647 2.384152 6.434357 1.389276 2.780090 2.381820 0.000000 9.691909 8.357980 3.553622 3.826317 5.642461 4.571353 2.516238 3.520680 2.980053 4.586263 5.850834 1.328473 6.167915 6.987117 8.207865 7.536954 0.000000 2.718110 2.718485 6.344416 5.150843 5.141056 4.211448 6.484738 5.127382 7.338210 5.131185 2.784049 7.320518 2.433649 2.434031 1.391182 1.390932 8.477848 0.000000 8.305187 8.173538 3.379558 2.905140 5.330700 3.925558 2.149921 2.771004 1.090877 4.203130 5.096695 2.871018 5.779582 5.856146 7.090356 7.022747 2.923935 7.627642 0.000000 8.661874 9.075714 2.710430 4.107350 4.813098 4.216835 2.149949 3.455756 1.090737 3.878875 5.574406 2.818831 6.475224 6.212336 7.568891 7.778927 2.970384 8.287182 1.780915 0.000000 7.128877 8.069911 2.634457 3.314081 4.195344 3.291646 2.150896 2.713911 1.091799 3.261126 4.430760 3.495994 5.470086 4.842273 6.148850 6.639633 4.052072 6.961209 1.773800 1.779576 0.000000 8.401454 6.962116 2.596635 3.483514 4.133714 3.333881 2.186751 2.816282 3.522827 3.233994 4.507319 1.087047 4.754631 5.705440 6.862908 6.115620 2.104562 7.069182 3.897389 3.771616 4.319874 0.000000 5.618981 2.868379 4.552262 2.826501 4.416789 2.651950 4.234729 2.928595 5.431128 3.801534 2.155237 4.518933 1.081019 3.411959 3.860350 2.158059 5.548338 3.414154 5.569553 6.332525 5.569394 4.148509 0.000000 2.867196 5.619982 4.044118 4.416809 2.796702 2.664363 4.592852 3.787540 5.086057 2.913546 2.156550 5.864392 3.412571 1.081153 2.157429 3.861212 7.059591 3.414275 5.705349 5.847126 4.420562 5.901310 4.303542 0.000000 10.519384 8.757060 4.396221 4.621673 6.369737 5.378390 3.496047 4.390261 4.062157 5.379725 6.594500 2.097697 6.756782 7.802629 8.975770 8.103096 1.084692 9.138613 3.969077 3.977402 5.133695 2.435615 6.018041 7.946627 0.000000 9.993724 8.941787 3.965386 4.016094 6.161925 5.008086 2.798848 3.836170 2.674686 5.065732 6.299158 2.121065 6.710106 7.342177 8.585245 8.060152 1.084240 8.930364 2.365237 2.562413 3.754114 3.085318 6.166711 7.328905 1.847682 0.000000 2.864604 2.865973 7.418612 6.137879 6.128906 5.292988 7.561328 6.186015 8.393440 6.190051 3.865592 8.378640 3.413610 3.413539 2.158540 2.158751 9.522646 1.081544 8.653049 9.352373 7.989883 8.104124 4.308523 4.307858 10.161118 9.975114 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8214,-2.3287,-.4992;-3.0826,2.9868,.3082;2.8021,-1.2049,.8214;1.5947,1.214,-1.4358;.9197,-1.9693,1.7876;.8672,-.3035,.1615;3.1717,-.1986,-.1891;1.8084,.3668,-.6026;3.8317,-.9077,-1.36;1.4758,-1.2408,1.0088;-.544,-.1027,.0847;3.9824,.86,.5105;-1.0467,1.1873,.2308;-1.3766,-1.1945,-.1472;-2.7448,-.9665,-.2195;-2.4209,1.3667,.1335;5.1156,1.3807,.0527;-3.2926,.3054,-.0867;4.0309,-.1932,-2.1599;4.7695,-1.3611,-1.0364;3.1688,-1.6862,-1.7426;3.5496,1.2017,1.4473;-.3838,2.0212,.4144;-.9672,-2.1881,-.2651;5.6295,2.1549,.6121;5.5696,1.0683,-.881;-4.3605,.4633,-.1529; 0.5447711 0.1992112 0.1610892 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= 466 RedAO= T EigKep= 1.38D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.92D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.83229327620 -1663.83229328 1 1.658681320899e+03 -6.926871007514e+03 2.101313299988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8320 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5977028379. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 108811 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.41D-14 1.19D-09 XBig12= 2.17D+02 6.58D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.41D-14 1.19D-09 XBig12= 3.73D+01 1.36D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 3.66D-01 7.99D-02. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 1.84D-03 4.50D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 7.70D-06 3.17D-04. 75 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 1.53D-08 1.10D-05. 39 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 2.63D-11 5.78D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 3.57D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 522 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.236 18.548 259.885 -8.497 -7.208 168.062 308.896 19.688 300.913 -8.894 -12.846 195.206 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12091.900S 2023-01-13T07:39:19.000 -101.56848 -101.56834 -19.19702 -19.14296 -19.13821 -14.40373 -10.36115 -10.32033 -10.27733 -10.26096 -10.26090 -10.25490 -10.20878 -10.20734 -10.20732 -10.19355 -10.18127 -10.17760 -9.48302 -9.48288 -7.24767 -7.24753 -7.23786 -7.23773 -7.23745 -7.23732 -1.15844 -1.09093 -1.06505 -0.99142 -0.92274 -0.88789 -0.84652 -0.83736 -0.78064 -0.75879 -0.75736 -0.70158 -0.68418 -0.65876 -0.62307 -0.60832 -0.58642 -0.55115 -0.53010 -0.52623 -0.50582 -0.50448 -0.49372 -0.47768 -0.46714 -0.45676 -0.45100 -0.44219 -0.43529 -0.42712 -0.42312 -0.40919 -0.40257 -0.39905 -0.39692 -0.37770 -0.37461 -0.35162 -0.33957 -0.33621 -0.33144 -0.32902 -0.31743 -0.30363 -0.28657 -0.27229 -0.26646 -0.05627 -0.04253 -0.03964 -0.02054 -0.01346 0.00060 0.01299 0.01440 0.02194 0.02390 0.02972 0.03208 0.03948 0.04453 0.04834 0.05218 0.05798 0.06180 0.06516 0.07214 0.07679 0.08304 0.08418 0.08916 0.09376 0.09660 0.09986 0.10131 0.10363 0.10929 0.11621 0.11817 0.12040 0.12213 0.12787 0.12809 0.13022 0.13566 0.14033 0.14219 0.15227 0.15448 0.15758 0.16780 0.17114 0.17510 0.17808 0.17954 0.18145 0.18630 0.19228 0.19553 0.19622 0.20013 0.20193 0.20821 0.21123 0.21927 0.21990 0.22457 0.22850 0.23218 0.23717 0.24097 0.24391 0.24521 0.24679 0.25173 0.25527 0.26491 0.26570 0.26773 0.27207 0.27925 0.28273 0.28431 0.28782 0.28974 0.29650 0.30315 0.30550 0.31360 0.31740 0.32104 0.32794 0.33364 0.33566 0.34110 0.35250 0.36274 0.36387 0.36863 0.37573 0.37991 0.39285 0.39529 0.40662 0.42171 0.42659 0.43351 0.43829 0.44540 0.45197 0.46179 0.46240 0.46484 0.46847 0.47291 0.48832 0.50243 0.50463 0.51908 0.52662 0.53281 0.53776 0.54947 0.55458 0.56675 0.57162 0.58101 0.58767 0.59586 0.60592 0.61080 0.61660 0.62174 0.63236 0.63632 0.64594 0.65606 0.66220 0.66782 0.67400 0.68089 0.68635 0.68897 0.69478 0.70438 0.71212 0.71790 0.72455 0.72965 0.74180 0.75305 0.76440 0.77160 0.78557 0.81168 0.81465 0.81841 0.83520 0.84314 0.84849 0.85297 0.85595 0.85842 0.85986 0.86708 0.87215 0.88003 0.88619 0.89975 0.91341 0.92340 0.94074 0.94419 0.95174 0.95414 0.95841 0.96585 0.97527 1.00538 1.00876 1.01740 1.03813 1.05070 1.06326 1.08587 1.08746 1.09421 1.10671 1.11386 1.12795 1.13654 1.14995 1.16794 1.17368 1.18311 1.19048 1.19855 1.20884 1.22462 1.23801 1.24527 1.25456 1.26313 1.27472 1.28424 1.29666 1.32865 1.33784 1.35524 1.36619 1.39331 1.40046 1.40768 1.43429 1.45087 1.47000 1.48048 1.49578 1.50344 1.51705 1.54215 1.55393 1.55558 1.57090 1.58625 1.58913 1.60005 1.60813 1.61207 1.63074 1.64097 1.66177 1.67299 1.68546 1.69376 1.70154 1.70971 1.72875 1.74987 1.75581 1.77588 1.79064 1.80921 1.82109 1.82756 1.84989 1.87062 1.88979 1.90209 1.91547 1.91662 1.93222 1.94306 1.95986 1.96941 1.97493 1.98373 2.01127 2.01909 2.02764 2.04675 2.05401 2.08427 2.09654 2.12669 2.13187 2.15138 2.17097 2.18548 2.20715 2.22300 2.24227 2.25981 2.28226 2.28598 2.28779 2.30595 2.31248 2.34452 2.35855 2.40933 2.44184 2.44867 2.48618 2.50091 2.51523 2.51761 2.54154 2.55408 2.55613 2.56957 2.59589 2.61263 2.63085 2.63526 2.64734 2.65619 2.67422 2.67983 2.69712 2.72840 2.73607 2.74861 2.75025 2.75847 2.77632 2.77756 2.79853 2.80734 2.81928 2.83001 2.84503 2.85507 2.87218 2.89051 2.90847 2.91639 2.92405 2.94338 2.95257 2.98336 3.01132 3.05992 3.06971 3.08851 3.11570 3.12624 3.15058 3.16077 3.16800 3.20295 3.22206 3.26631 3.33916 3.34253 3.35889 3.37523 3.43462 3.46977 3.49695 3.51685 3.54910 3.56778 3.60671 3.61030 3.71630 3.76326 3.78816 3.81608 3.81728 3.83420 3.89625 3.96194 3.98354 4.00369 4.08679 4.10314 4.11479 4.13141 4.18416 4.38205 4.81871 4.82995 4.99672 5.06210 5.07254 5.09879 5.18225 5.26974 5.37958 5.69603 5.77865 5.90975 9.75942 9.78616 23.51795 23.72560 23.77418 23.85060 23.86128 23.88232 23.93049 23.96649 24.04652 24.05124 24.14031 24.26920 25.81789 25.82493 26.08536 26.17561 26.59620 26.60093 35.54089 49.91101 49.99907 50.06237 215.74852 215.78029 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.376775 0.385915 -0.016699 -0.346196 -0.394478 0.406535 -0.249490 -0.077646 -0.492747 0.389496 -1.600041 0.208660 -0.343739 -0.304261 0.811865 1.001085 -0.376729 -1.069645 0.199478 0.192291 0.189627 0.180156 0.191138 0.191056 0.172365 0.166265 0.208964 -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 Cl Cl O O O N C C C C C C C C C C C C 0.376775 0.385915 -0.016699 -0.346196 -0.394478 0.406535 -0.249490 -0.077646 0.088649 0.389496 -1.600041 0.388816 -0.152601 -0.113205 0.811865 1.001085 -0.038099 -0.860680 -0.00000 1.37661562e+00 4.86852120e-01 -6.63075553e-01 2.94236195e+02 1.85476003e+01 2.59885218e+02 -8.49718812e+00 -7.20813609e+00 1.68061725e+02 -6.4082 -3.5460 -0.0018 -0.0015 -0.0006 8.1234 28.4631 45.0907 58.9164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0467 44.0030 58.8429 84.6970 92.0127 127.6440 163.3428 167.3986 203.9661 209.8798 246.2016 258.7129 262.4065 290.5003 298.3674 307.5657 378.6906 401.9704 429.9220 432.9933 495.2447 499.7545 537.8151 565.8166 602.4782 634.6462 649.6609 682.1460 726.4110 749.4157 765.2009 792.4979 795.4297 875.6504 885.2406 892.7461 900.1758 934.3038 971.8341 982.8607 1012.5374 1020.8999 1028.3622 1060.4177 1126.4071 1132.7190 1139.0283 1171.7945 1230.3952 1235.8597 1248.3776 1283.9727 1333.5734 1336.2405 1396.0972 1408.6883 1439.9269 1458.8565 1471.9216 1479.2268 1481.6953 1607.8144 1624.3665 1697.9420 1746.7896 1826.3422 3049.9360 3125.2494 3137.1887 3140.4669 3154.9418 3217.0011 3219.4543 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-1.397516 0.660055e+06 5.819580 13.400079 1 0.817261e+01 0.912361 2.100788 2 0.522701e+01 0.718254 1.653840 3 0.404529e+01 0.606950 1.397554 4 0.298062e+01 0.474307 1.092133 5 0.278901e+01 0.445450 1.025687 6 0.217447e+01 0.337353 0.776784 7 0.183366e+01 0.263320 0.606317 8 0.180451e+01 0.256359 0.590288 9 0.159670e+01 0.203224 0.467941 10 0.157034e+01 0.195994 0.451293 11 0.143844e+01 0.157892 0.363560 12 0.140242e+01 0.146877 0.338196 13 0.139252e+01 0.143800 0.331112 14 0.132650e+01 0.122708 0.282546 15 0.131056e+01 0.117458 0.270457 16 0.129313e+01 0.111641 0.257063 17 0.119165e+01 0.076147 0.175336 18 0.116786e+01 0.067392 0.155176 19 0.114364e+01 0.058289 0.134215 20 0.114123e+01 0.057372 0.132104 21 0.110088e+01 0.041742 0.096114 22 0.109850e+01 0.040800 0.093944 23 0.108064e+01 0.033681 0.077553 24 0.106974e+01 0.029277 0.067412 25 0.105777e+01 0.024393 0.056168 0.100000e+01 0.000000 0.000000 0.189109e+09 8.276712 19.057833 0.656403e+07 6.817171 15.697116 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4990 1.2375 -1.6854 4.0761 -99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218 18.3143 -9.3919 -8.9224 3.4583 -4.6134 14.2218 89.6059 0.5567 -5.5408 8.9701 27.4465 -24.8636 2.6841 7.4559 -8.8027 25.6898 -5523.5784 -1913.4081 -556.3628 102.9835 -115.3056 17.3734 52.0041 -8.2206 32.2622 -1341.6230 -1105.3606 -445.7640 52.9531 2.9275 6.9892 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1663.8322933 7.133E-9 8.199E-6 0.1889075 0.2052467 -1663.6270466 -1663.6261024 -1663.6888531 13.120155,-11.6928249,-1.42733,-4.8812181,-3.2047745,-8.9281183 C01 [X(C12H9Cl2N1O3)] -1.3356734 0.7212602 0.5172283 -0.4601286 0.4031501 -0.1869786 0.415881 -0.6560104 0.2665855 -0.2100032 0.2707659 -0.2033694 -0.3180464 -0.3332106 0.1322654 -0.3543124 -0.7904648 0.2886928 0.1418877 0.2788658 -0.19034 -1.9742495 0.4927978 0.3307797 0.3815457 -0.9744967 -0.2910461 0.2810947 -0.3078233 -0.6328378 -0.7644107 -0.2172866 -0.137346 0.1126207 -1.4667786 -0.6306801 0.1007259 -0.614754 -0.8257846 -1.0208014 0.423717 0.277468 0.325887 -1.6020998 -0.6717358 0.2198881 -0.6995959 -0.8825139 -1.7173828 0.2612704 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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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction vinclozolin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1503.0710870798 27 27 27 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 -0.0299449058 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427010 0.000000 6.846696 7.243219 0.000000 6.539184 5.297327 3.521942 0.000000 5.275971 6.539852 2.249733 4.580272 0.000000 5.149783 5.142821 2.234298 2.320186 2.328471 0.000000 7.316824 7.036389 1.473214 2.456974 3.480519 2.333379 0.000000 6.242607 5.622801 2.342139 1.207328 3.458306 1.385252 1.532743 0.000000 7.831338 8.109168 2.430381 3.084126 4.417452 3.386505 1.519648 2.508386 0.000000 5.614085 6.256434 1.339934 3.466434 1.202696 1.402487 2.323146 2.300330 3.357416 0.000000 4.004656 4.004951 3.599169 2.935907 2.919937 1.427445 3.726988 2.495285 4.677845 2.495767 0.000000 8.490324 7.380957 2.398654 3.100783 4.360701 3.343657 1.505801 2.491716 2.578033 3.308212 4.647155 0.000000 4.538003 2.718345 4.569977 3.123355 4.031579 2.426947 4.460029 3.085325 5.542451 3.586610 1.392115 5.047480 0.000000 2.717948 4.538868 4.289503 4.036029 3.101030 2.433847 4.656205 3.576161 5.355338 3.078119 1.392499 5.776851 2.434005 0.000000 1.758648 4.002648 5.648779 5.006455 4.296793 3.692030 5.966179 4.759799 6.674942 4.404303 2.383756 7.008847 2.779361 1.388970 0.000000 4.002159 1.758779 5.862273 4.314039 5.002383 3.688049 5.816470 4.407763 6.819005 4.769647 2.384152 6.434357 1.389276 2.780090 2.381820 0.000000 9.691909 8.357980 3.553622 3.826317 5.642461 4.571353 2.516238 3.520680 2.980053 4.586263 5.850834 1.328473 6.167915 6.987117 8.207865 7.536954 0.000000 2.718110 2.718485 6.344416 5.150843 5.141056 4.211448 6.484738 5.127382 7.338210 5.131185 2.784049 7.320518 2.433649 2.434031 1.391182 1.390932 8.477848 0.000000 8.305187 8.173538 3.379558 2.905140 5.330700 3.925558 2.149921 2.771004 1.090877 4.203130 5.096695 2.871018 5.779582 5.856146 7.090356 7.022747 2.923935 7.627642 0.000000 8.661874 9.075714 2.710430 4.107350 4.813098 4.216835 2.149949 3.455756 1.090737 3.878875 5.574406 2.818831 6.475224 6.212336 7.568891 7.778927 2.970384 8.287182 1.780915 0.000000 7.128877 8.069911 2.634457 3.314081 4.195344 3.291646 2.150896 2.713911 1.091799 3.261126 4.430760 3.495994 5.470086 4.842273 6.148850 6.639633 4.052072 6.961209 1.773800 1.779576 0.000000 8.401454 6.962116 2.596635 3.483514 4.133714 3.333881 2.186751 2.816282 3.522827 3.233994 4.507319 1.087047 4.754631 5.705440 6.862908 6.115620 2.104562 7.069182 3.897389 3.771616 4.319874 0.000000 5.618981 2.868379 4.552262 2.826501 4.416789 2.651950 4.234729 2.928595 5.431128 3.801534 2.155237 4.518933 1.081019 3.411959 3.860350 2.158059 5.548338 3.414154 5.569553 6.332525 5.569394 4.148509 0.000000 2.867196 5.619982 4.044118 4.416809 2.796702 2.664363 4.592852 3.787540 5.086057 2.913546 2.156550 5.864392 3.412571 1.081153 2.157429 3.861212 7.059591 3.414275 5.705349 5.847126 4.420562 5.901310 4.303542 0.000000 10.519384 8.757060 4.396221 4.621673 6.369737 5.378390 3.496047 4.390261 4.062157 5.379725 6.594500 2.097697 6.756782 7.802629 8.975770 8.103096 1.084692 9.138613 3.969077 3.977402 5.133695 2.435615 6.018041 7.946627 0.000000 9.993724 8.941787 3.965386 4.016094 6.161925 5.008086 2.798848 3.836170 2.674686 5.065732 6.299158 2.121065 6.710106 7.342177 8.585245 8.060152 1.084240 8.930364 2.365237 2.562413 3.754114 3.085318 6.166711 7.328905 1.847682 0.000000 2.864604 2.865973 7.418612 6.137879 6.128906 5.292988 7.561328 6.186015 8.393440 6.190051 3.865592 8.378640 3.413610 3.413539 2.158540 2.158751 9.522646 1.081544 8.653049 9.352373 7.989883 8.104124 4.308523 4.307858 10.161118 9.975114 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8214,-2.3287,-.4992;-3.0826,2.9868,.3082;2.8021,-1.2049,.8214;1.5947,1.214,-1.4358;.9197,-1.9693,1.7876;.8672,-.3035,.1615;3.1717,-.1986,-.1891;1.8084,.3668,-.6026;3.8317,-.9077,-1.36;1.4758,-1.2408,1.0088;-.544,-.1027,.0847;3.9824,.86,.5105;-1.0467,1.1873,.2308;-1.3766,-1.1945,-.1472;-2.7448,-.9665,-.2195;-2.4209,1.3667,.1335;5.1156,1.3807,.0527;-3.2926,.3054,-.0867;4.0309,-.1932,-2.1599;4.7695,-1.3611,-1.0364;3.1688,-1.6862,-1.7426;3.5496,1.2017,1.4473;-.3838,2.0212,.4144;-.9672,-2.1881,-.2651;5.6295,2.1549,.6121;5.5696,1.0683,-.881;-4.3605,.4633,-.1529; 0.5447711 0.1992112 0.1610892 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= 466 RedAO= T EigKep= 1.38D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.92D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.83229327615 -1663.83229328 1 1.658681320013e+03 -6.926871006724e+03 2.101313300085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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. PT141.100S 2023-01-13T07:39:38.000 -101.56848 -101.56834 -19.19702 -19.14296 -19.13821 -14.40373 -10.36115 -10.32033 -10.27733 -10.26096 -10.26090 -10.25490 -10.20878 -10.20734 -10.20732 -10.19355 -10.18127 -10.17760 -9.48302 -9.48288 -7.24767 -7.24753 -7.23786 -7.23773 -7.23745 -7.23732 -1.15844 -1.09093 -1.06505 -0.99142 -0.92274 -0.88789 -0.84652 -0.83736 -0.78064 -0.75879 -0.75736 -0.70158 -0.68418 -0.65876 -0.62307 -0.60832 -0.58642 -0.55115 -0.53010 -0.52623 -0.50582 -0.50448 -0.49372 -0.47768 -0.46714 -0.45676 -0.45100 -0.44219 -0.43529 -0.42712 -0.42312 -0.40919 -0.40257 -0.39905 -0.39692 -0.37770 -0.37461 -0.35162 -0.33957 -0.33621 -0.33144 -0.32902 -0.31743 -0.30363 -0.28657 -0.27229 -0.26646 -0.05627 -0.04253 -0.03964 -0.02054 -0.01346 0.00060 0.01299 0.01440 0.02194 0.02390 0.02972 0.03208 0.03948 0.04453 0.04834 0.05218 0.05798 0.06180 0.06516 0.07214 0.07679 0.08304 0.08418 0.08916 0.09376 0.09660 0.09986 0.10131 0.10363 0.10929 0.11621 0.11817 0.12040 0.12213 0.12787 0.12809 0.13022 0.13566 0.14033 0.14219 0.15227 0.15448 0.15758 0.16780 0.17114 0.17510 0.17808 0.17954 0.18145 0.18630 0.19228 0.19553 0.19622 0.20013 0.20193 0.20821 0.21123 0.21927 0.21990 0.22457 0.22850 0.23218 0.23717 0.24097 0.24391 0.24521 0.24679 0.25173 0.25527 0.26491 0.26570 0.26773 0.27207 0.27925 0.28273 0.28431 0.28782 0.28974 0.29650 0.30315 0.30550 0.31360 0.31740 0.32104 0.32794 0.33364 0.33566 0.34110 0.35250 0.36274 0.36387 0.36863 0.37573 0.37991 0.39285 0.39529 0.40662 0.42171 0.42659 0.43351 0.43829 0.44540 0.45197 0.46179 0.46240 0.46484 0.46847 0.47291 0.48832 0.50243 0.50463 0.51908 0.52662 0.53281 0.53776 0.54947 0.55458 0.56675 0.57162 0.58101 0.58767 0.59586 0.60592 0.61080 0.61660 0.62174 0.63236 0.63632 0.64594 0.65606 0.66220 0.66782 0.67400 0.68089 0.68635 0.68897 0.69478 0.70438 0.71212 0.71790 0.72455 0.72965 0.74180 0.75305 0.76440 0.77160 0.78557 0.81168 0.81465 0.81841 0.83520 0.84314 0.84849 0.85297 0.85595 0.85842 0.85986 0.86708 0.87215 0.88003 0.88619 0.89975 0.91341 0.92340 0.94074 0.94419 0.95174 0.95414 0.95841 0.96585 0.97527 1.00538 1.00876 1.01740 1.03813 1.05070 1.06326 1.08587 1.08746 1.09421 1.10671 1.11386 1.12795 1.13654 1.14995 1.16794 1.17368 1.18311 1.19048 1.19855 1.20884 1.22462 1.23801 1.24527 1.25456 1.26313 1.27472 1.28424 1.29666 1.32865 1.33784 1.35524 1.36619 1.39331 1.40046 1.40768 1.43429 1.45087 1.47000 1.48048 1.49578 1.50344 1.51705 1.54215 1.55393 1.55558 1.57090 1.58625 1.58913 1.60005 1.60813 1.61207 1.63074 1.64097 1.66177 1.67299 1.68546 1.69376 1.70154 1.70971 1.72875 1.74987 1.75581 1.77588 1.79064 1.80921 1.82109 1.82756 1.84989 1.87062 1.88979 1.90209 1.91547 1.91662 1.93222 1.94306 1.95986 1.96941 1.97493 1.98373 2.01127 2.01909 2.02764 2.04675 2.05401 2.08427 2.09654 2.12669 2.13187 2.15138 2.17097 2.18548 2.20715 2.22300 2.24227 2.25981 2.28226 2.28598 2.28779 2.30595 2.31248 2.34452 2.35855 2.40933 2.44184 2.44867 2.48618 2.50091 2.51523 2.51761 2.54154 2.55408 2.55613 2.56957 2.59589 2.61263 2.63085 2.63526 2.64734 2.65619 2.67422 2.67983 2.69712 2.72840 2.73607 2.74861 2.75025 2.75847 2.77632 2.77756 2.79853 2.80734 2.81928 2.83001 2.84503 2.85507 2.87218 2.89051 2.90847 2.91639 2.92405 2.94338 2.95257 2.98336 3.01132 3.05992 3.06971 3.08851 3.11570 3.12624 3.15058 3.16077 3.16800 3.20295 3.22206 3.26631 3.33916 3.34253 3.35889 3.37523 3.43462 3.46977 3.49695 3.51685 3.54910 3.56778 3.60671 3.61030 3.71630 3.76326 3.78816 3.81608 3.81728 3.83420 3.89625 3.96194 3.98354 4.00369 4.08679 4.10314 4.11479 4.13141 4.18416 4.38205 4.81871 4.82995 4.99672 5.06210 5.07254 5.09879 5.18225 5.26974 5.37958 5.69603 5.77865 5.90975 9.75942 9.78616 23.51795 23.72560 23.77418 23.85060 23.86128 23.88232 23.93049 23.96649 24.04652 24.05124 24.14031 24.26920 25.81789 25.82493 26.08536 26.17561 26.59620 26.60093 35.54089 49.91102 49.99907 50.06237 215.74852 215.78029 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.376775 0.385915 -0.016698 -0.346196 -0.394479 0.406535 -0.249490 -0.077646 -0.492747 0.389496 -1.600041 0.208659 -0.343739 -0.304261 0.811865 1.001085 -0.376728 -1.069644 0.199478 0.192291 0.189627 0.180156 0.191138 0.191056 0.172365 0.166265 0.208964 -0.00000 3.4990 1.2375 -1.6854 4.0761 -99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218 18.3143 -9.3919 -8.9225 3.4583 -4.6134 14.2218 89.6060 0.5567 -5.5408 8.9701 27.4465 -24.8636 2.6841 7.4559 -8.8027 25.6898 -5523.5778 -1913.4081 -556.3628 102.9836 -115.3056 17.3734 52.0041 -8.2206 32.2622 -1341.6229 -1105.3606 -445.7640 52.9530 2.9275 6.9892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Wavefunction vinclozolin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8322933 RMSD=8.691e-09 Dipole=-1.3356744,0.7212612,0.5172289 Quadrupole=13.1201713,-11.6928328,-1.4273385,-4.8812188,-3.2047739,-8.9281219 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6271174443 -2.3469948991 1.0669848236 0 3.1833149569 2.620849265 -1.0721740338 0 -2.940538842 -1.2038359426 -0.4938892313 0 -1.5603425321 1.634358443 1.0693716755 0 -1.1206986821 -2.3004443786 -1.2334370423 0 -0.9467280666 -0.2810956582 -0.0872511676 0 -3.2355627313 0.0472129182 0.2259691995 0 -1.8355944522 0.6169493689 0.4805107377 0 -3.9168838728 -0.2989127536 1.5394865866 0 -1.6216423152 -1.3654791555 -0.6665382694 0 0.4746968401 -0.1520211522 -0.0650939377 0 -3.9948101539 0.9387355739 -0.7206924223 0 1.0485551546 1.0255171374 -0.5363407087 0 1.2465378142 -1.1962166103 0.437867495 0 2.6265876688 -1.0394363373 0.4488632707 0 2.4321699367 1.1414179006 -0.4887627182 0 -5.0888038807 1.6256984106 -0.4106904507 0 3.2446379853 0.1213596009 -0.0049571215 0 -4.0619566124 0.6066007499 2.1302585377 0 -4.8842168388 -0.762994473 1.3430122136 0 -3.2939581263 -0.992166164 2.1081585576 0 -3.5578833289 1.0036182289 -1.7139482626 0 0.4319627749 1.8230456742 -0.9266799896 0 0.782466954 -2.1006273551 0.8060667891 0 -5.5660046205 2.2608825206 -1.1491872542 0 -5.5452815089 1.5895921153 0.5721115724 0 4.3207737344 0.2268729117 0.0181763196 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum vinclozolin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1503.0710870798 27 27 27 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 -0.0299449058 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427010 0.000000 6.846696 7.243219 0.000000 6.539184 5.297327 3.521942 0.000000 5.275971 6.539852 2.249733 4.580272 0.000000 5.149783 5.142821 2.234298 2.320186 2.328471 0.000000 7.316824 7.036389 1.473214 2.456974 3.480519 2.333379 0.000000 6.242607 5.622801 2.342139 1.207328 3.458306 1.385252 1.532743 0.000000 7.831338 8.109168 2.430381 3.084126 4.417452 3.386505 1.519648 2.508386 0.000000 5.614085 6.256434 1.339934 3.466434 1.202696 1.402487 2.323146 2.300330 3.357416 0.000000 4.004656 4.004951 3.599169 2.935907 2.919937 1.427445 3.726988 2.495285 4.677845 2.495767 0.000000 8.490324 7.380957 2.398654 3.100783 4.360701 3.343657 1.505801 2.491716 2.578033 3.308212 4.647155 0.000000 4.538003 2.718345 4.569977 3.123355 4.031579 2.426947 4.460029 3.085325 5.542451 3.586610 1.392115 5.047480 0.000000 2.717948 4.538868 4.289503 4.036029 3.101030 2.433847 4.656205 3.576161 5.355338 3.078119 1.392499 5.776851 2.434005 0.000000 1.758648 4.002648 5.648779 5.006455 4.296793 3.692030 5.966179 4.759799 6.674942 4.404303 2.383756 7.008847 2.779361 1.388970 0.000000 4.002159 1.758779 5.862273 4.314039 5.002383 3.688049 5.816470 4.407763 6.819005 4.769647 2.384152 6.434357 1.389276 2.780090 2.381820 0.000000 9.691909 8.357980 3.553622 3.826317 5.642461 4.571353 2.516238 3.520680 2.980053 4.586263 5.850834 1.328473 6.167915 6.987117 8.207865 7.536954 0.000000 2.718110 2.718485 6.344416 5.150843 5.141056 4.211448 6.484738 5.127382 7.338210 5.131185 2.784049 7.320518 2.433649 2.434031 1.391182 1.390932 8.477848 0.000000 8.305187 8.173538 3.379558 2.905140 5.330700 3.925558 2.149921 2.771004 1.090877 4.203130 5.096695 2.871018 5.779582 5.856146 7.090356 7.022747 2.923935 7.627642 0.000000 8.661874 9.075714 2.710430 4.107350 4.813098 4.216835 2.149949 3.455756 1.090737 3.878875 5.574406 2.818831 6.475224 6.212336 7.568891 7.778927 2.970384 8.287182 1.780915 0.000000 7.128877 8.069911 2.634457 3.314081 4.195344 3.291646 2.150896 2.713911 1.091799 3.261126 4.430760 3.495994 5.470086 4.842273 6.148850 6.639633 4.052072 6.961209 1.773800 1.779576 0.000000 8.401454 6.962116 2.596635 3.483514 4.133714 3.333881 2.186751 2.816282 3.522827 3.233994 4.507319 1.087047 4.754631 5.705440 6.862908 6.115620 2.104562 7.069182 3.897389 3.771616 4.319874 0.000000 5.618981 2.868379 4.552262 2.826501 4.416789 2.651950 4.234729 2.928595 5.431128 3.801534 2.155237 4.518933 1.081019 3.411959 3.860350 2.158059 5.548338 3.414154 5.569553 6.332525 5.569394 4.148509 0.000000 2.867196 5.619982 4.044118 4.416809 2.796702 2.664363 4.592852 3.787540 5.086057 2.913546 2.156550 5.864392 3.412571 1.081153 2.157429 3.861212 7.059591 3.414275 5.705349 5.847126 4.420562 5.901310 4.303542 0.000000 10.519384 8.757060 4.396221 4.621673 6.369737 5.378390 3.496047 4.390261 4.062157 5.379725 6.594500 2.097697 6.756782 7.802629 8.975770 8.103096 1.084692 9.138613 3.969077 3.977402 5.133695 2.435615 6.018041 7.946627 0.000000 9.993724 8.941787 3.965386 4.016094 6.161925 5.008086 2.798848 3.836170 2.674686 5.065732 6.299158 2.121065 6.710106 7.342177 8.585245 8.060152 1.084240 8.930364 2.365237 2.562413 3.754114 3.085318 6.166711 7.328905 1.847682 0.000000 2.864604 2.865973 7.418612 6.137879 6.128906 5.292988 7.561328 6.186015 8.393440 6.190051 3.865592 8.378640 3.413610 3.413539 2.158540 2.158751 9.522646 1.081544 8.653049 9.352373 7.989883 8.104124 4.308523 4.307858 10.161118 9.975114 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8214,-2.3287,-.4992;-3.0826,2.9868,.3082;2.8021,-1.2049,.8214;1.5947,1.214,-1.4358;.9197,-1.9693,1.7876;.8672,-.3035,.1615;3.1717,-.1986,-.1891;1.8084,.3668,-.6026;3.8317,-.9077,-1.36;1.4758,-1.2408,1.0088;-.544,-.1027,.0847;3.9824,.86,.5105;-1.0467,1.1873,.2308;-1.3766,-1.1945,-.1472;-2.7448,-.9665,-.2195;-2.4209,1.3667,.1335;5.1156,1.3807,.0527;-3.2926,.3054,-.0867;4.0309,-.1932,-2.1599;4.7695,-1.3611,-1.0364;3.1688,-1.6862,-1.7426;3.5496,1.2017,1.4473;-.3838,2.0212,.4144;-.9672,-2.1881,-.2651;5.6295,2.1549,.6121;5.5696,1.0683,-.881;-4.3605,.4633,-.1529; 0.5447711 0.1992112 0.1610892 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= 466 RedAO= T EigKep= 1.38D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.92D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.83229327615 -1663.83229328 1 1.658681320013e+03 -6.926871006724e+03 2.101313300085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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 4.8666 254.77 0.0179 0.000 72 75 0.36364 73 74 0.58360 73 76 -0.12512 -1663.65344939 2 Singlet-A 5.1650 240.05 0.0850 0.000 70 74 0.29658 70 76 0.22179 71 74 0.31650 71 76 0.20938 72 74 0.36103 72 76 0.15206 73 76 0.18235 3 Singlet-A 5.3381 232.26 0.0689 0.000 70 74 -0.17555 70 76 -0.10702 71 74 -0.18497 72 74 0.54069 72 75 0.10719 73 75 -0.23172 73 76 -0.20301 4 Singlet-A 5.4485 227.56 0.0049 0.000 70 74 -0.15024 70 76 -0.10041 71 74 -0.20167 72 74 0.10525 72 75 -0.18045 73 74 0.25231 73 76 0.54657 5 Singlet-A 5.6173 220.72 0.0551 0.000 70 74 -0.14404 72 76 0.52904 73 75 0.40995 6 Singlet-A 5.7428 215.89 0.0894 0.000 70 74 -0.32850 70 76 -0.29253 71 74 0.50435 72 76 -0.13276 7 Singlet-A 5.8109 213.37 0.0950 0.000 72 76 0.15103 73 75 -0.18533 73 77 -0.27630 73 78 0.55653 8 Singlet-A 5.8579 211.65 0.4550 0.000 70 74 0.15610 71 76 -0.20999 72 74 0.18368 72 76 -0.25888 72 77 0.12979 73 75 0.41701 73 78 0.30060 9 Singlet-A 5.9461 208.51 0.3698 0.000 71 76 0.19684 72 75 0.45427 72 76 -0.20713 73 74 -0.24614 73 75 0.12389 73 76 0.24758 73 77 -0.11379 10 Singlet-A 5.9732 207.57 0.1000 0.000 69 74 0.12315 70 74 -0.25149 70 76 0.16745 71 74 -0.17575 71 76 0.47589 72 75 -0.22263 73 75 0.10911 73 76 -0.13852 PT6453.100S 2023-01-13T07:53:07.000 -101.56848 -101.56834 -19.19702 -19.14296 -19.13821 -14.40373 -10.36115 -10.32033 -10.27733 -10.26096 -10.26090 -10.25490 -10.20878 -10.20734 -10.20732 -10.19355 -10.18127 -10.17760 -9.48302 -9.48288 -7.24767 -7.24753 -7.23786 -7.23773 -7.23745 -7.23732 -1.15844 -1.09093 -1.06505 -0.99142 -0.92274 -0.88789 -0.84652 -0.83736 -0.78064 -0.75879 -0.75736 -0.70158 -0.68418 -0.65876 -0.62307 -0.60832 -0.58642 -0.55115 -0.53010 -0.52623 -0.50582 -0.50448 -0.49372 -0.47768 -0.46714 -0.45676 -0.45100 -0.44219 -0.43529 -0.42712 -0.42312 -0.40919 -0.40257 -0.39905 -0.39692 -0.37770 -0.37461 -0.35162 -0.33957 -0.33621 -0.33144 -0.32902 -0.31743 -0.30363 -0.28657 -0.27229 -0.26646 -0.05627 -0.04253 -0.03964 -0.02054 -0.01346 0.00060 0.01299 0.01440 0.02194 0.02390 0.02972 0.03208 0.03948 0.04453 0.04834 0.05218 0.05798 0.06180 0.06516 0.07214 0.07679 0.08304 0.08418 0.08916 0.09376 0.09660 0.09986 0.10131 0.10363 0.10929 0.11621 0.11817 0.12040 0.12213 0.12787 0.12809 0.13022 0.13566 0.14033 0.14219 0.15227 0.15448 0.15758 0.16780 0.17114 0.17510 0.17808 0.17954 0.18145 0.18630 0.19228 0.19553 0.19622 0.20013 0.20193 0.20821 0.21123 0.21927 0.21990 0.22457 0.22850 0.23218 0.23717 0.24097 0.24391 0.24521 0.24679 0.25173 0.25527 0.26491 0.26570 0.26773 0.27207 0.27925 0.28273 0.28431 0.28782 0.28974 0.29650 0.30315 0.30550 0.31360 0.31740 0.32104 0.32794 0.33364 0.33566 0.34110 0.35250 0.36274 0.36387 0.36863 0.37573 0.37991 0.39285 0.39529 0.40662 0.42171 0.42659 0.43351 0.43829 0.44540 0.45197 0.46179 0.46240 0.46484 0.46847 0.47291 0.48832 0.50243 0.50463 0.51908 0.52662 0.53281 0.53776 0.54947 0.55458 0.56675 0.57162 0.58101 0.58767 0.59586 0.60592 0.61080 0.61660 0.62174 0.63236 0.63632 0.64594 0.65606 0.66220 0.66782 0.67400 0.68089 0.68635 0.68897 0.69478 0.70438 0.71212 0.71790 0.72455 0.72965 0.74180 0.75305 0.76440 0.77160 0.78557 0.81168 0.81465 0.81841 0.83520 0.84314 0.84849 0.85297 0.85595 0.85842 0.85986 0.86708 0.87215 0.88003 0.88619 0.89975 0.91341 0.92340 0.94074 0.94419 0.95174 0.95414 0.95841 0.96585 0.97527 1.00538 1.00876 1.01740 1.03813 1.05070 1.06326 1.08587 1.08746 1.09421 1.10671 1.11386 1.12795 1.13654 1.14995 1.16794 1.17368 1.18311 1.19048 1.19855 1.20884 1.22462 1.23801 1.24527 1.25456 1.26313 1.27472 1.28424 1.29666 1.32865 1.33784 1.35524 1.36619 1.39331 1.40046 1.40768 1.43429 1.45087 1.47000 1.48048 1.49578 1.50344 1.51705 1.54215 1.55393 1.55558 1.57090 1.58625 1.58913 1.60005 1.60813 1.61207 1.63074 1.64097 1.66177 1.67299 1.68546 1.69376 1.70154 1.70971 1.72875 1.74987 1.75581 1.77588 1.79064 1.80921 1.82109 1.82756 1.84989 1.87062 1.88979 1.90209 1.91547 1.91662 1.93222 1.94306 1.95986 1.96941 1.97493 1.98373 2.01127 2.01909 2.02764 2.04675 2.05401 2.08427 2.09654 2.12669 2.13187 2.15138 2.17097 2.18548 2.20715 2.22300 2.24227 2.25981 2.28226 2.28598 2.28779 2.30595 2.31248 2.34452 2.35855 2.40933 2.44184 2.44867 2.48618 2.50091 2.51523 2.51761 2.54154 2.55408 2.55613 2.56957 2.59589 2.61263 2.63085 2.63526 2.64734 2.65619 2.67422 2.67983 2.69712 2.72840 2.73607 2.74861 2.75025 2.75847 2.77632 2.77756 2.79853 2.80734 2.81928 2.83001 2.84503 2.85507 2.87218 2.89051 2.90847 2.91639 2.92405 2.94338 2.95257 2.98336 3.01132 3.05992 3.06971 3.08851 3.11570 3.12624 3.15058 3.16077 3.16800 3.20295 3.22206 3.26631 3.33916 3.34253 3.35889 3.37523 3.43462 3.46977 3.49695 3.51685 3.54910 3.56778 3.60671 3.61030 3.71630 3.76326 3.78816 3.81608 3.81728 3.83420 3.89625 3.96194 3.98354 4.00369 4.08679 4.10314 4.11479 4.13141 4.18416 4.38205 4.81871 4.82995 4.99672 5.06210 5.07254 5.09879 5.18225 5.26974 5.37958 5.69603 5.77865 5.90975 9.75942 9.78616 23.51795 23.72560 23.77418 23.85060 23.86128 23.88232 23.93049 23.96649 24.04652 24.05124 24.14031 24.26920 25.81789 25.82493 26.08536 26.17561 26.59620 26.60093 35.54089 49.91102 49.99907 50.06237 215.74852 215.78029 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.376775 0.385915 -0.016698 -0.346196 -0.394479 0.406535 -0.249490 -0.077646 -0.492747 0.389496 -1.600041 0.208659 -0.343739 -0.304261 0.811865 1.001085 -0.376728 -1.069644 0.199478 0.192291 0.189627 0.180156 0.191138 0.191056 0.172365 0.166265 0.208964 -0.00000 3.4990 1.2375 -1.6854 4.0761 -99.5589 -127.2651 -126.7957 3.4583 -4.6134 14.2218 18.3143 -9.3919 -8.9225 3.4583 -4.6134 14.2218 89.6060 0.5567 -5.5408 8.9701 27.4465 -24.8636 2.6841 7.4559 -8.8027 25.6898 -5523.5778 -1913.4081 -556.3628 102.9836 -115.3056 17.3734 52.0041 -8.2206 32.2622 -1341.6229 -1105.3606 -445.7640 52.9530 2.9275 6.9892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum vinclozolin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8322933 RMSD=7.149e-09 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6271174443 -2.3469948991 1.0669848236 0 3.1833149569 2.620849265 -1.0721740338 0 -2.940538842 -1.2038359426 -0.4938892313 0 -1.5603425321 1.634358443 1.0693716755 0 -1.1206986821 -2.3004443786 -1.2334370423 0 -0.9467280666 -0.2810956582 -0.0872511676 0 -3.2355627313 0.0472129182 0.2259691995 0 -1.8355944522 0.6169493689 0.4805107377 0 -3.9168838728 -0.2989127536 1.5394865866 0 -1.6216423152 -1.3654791555 -0.6665382694 0 0.4746968401 -0.1520211522 -0.0650939377 0 -3.9948101539 0.9387355739 -0.7206924223 0 1.0485551546 1.0255171374 -0.5363407087 0 1.2465378142 -1.1962166103 0.437867495 0 2.6265876688 -1.0394363373 0.4488632707 0 2.4321699367 1.1414179006 -0.4887627182 0 -5.0888038807 1.6256984106 -0.4106904507 0 3.2446379853 0.1213596009 -0.0049571215 0 -4.0619566124 0.6066007499 2.1302585377 0 -4.8842168388 -0.762994473 1.3430122136 0 -3.2939581263 -0.992166164 2.1081585576 0 -3.5578833289 1.0036182289 -1.7139482626 0 0.4319627749 1.8230456742 -0.9266799896 0 0.782466954 -2.1006273551 0.8060667891 0 -5.5660046205 2.2608825206 -1.1491872542 0 -5.5452815089 1.5895921153 0.5721115724 0 4.3207737344 0.2268729117 0.0181763196 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6271,-2.347,1.067;3.1833,2.6208,-1.0722;-2.9405,-1.2038,-.4939;-1.5603,1.6344,1.0694;-1.1207,-2.3004,-1.2334;-.9467,-.2811,-.0873;-3.2356,.0472,.226;-1.8356,.6169,.4805;-3.9169,-.2989,1.5395;-1.6216,-1.3655,-.6665;.4747,-.152,-.0651;-3.9948,.9387,-.7207;1.0486,1.0255,-.5363;1.2465,-1.1962,.4379;2.6266,-1.0394,.4489;2.4322,1.1414,-.4888;-5.0888,1.6257,-.4107;3.2446,.1214,-.005;-4.062,.6066,2.1303;-4.8842,-.763,1.343;-3.294,-.9922,2.1082;-3.5579,1.0036,-1.7139;.432,1.823,-.9267;.7825,-2.1006,.8061;-5.566,2.2609,-1.1492;-5.5453,1.5896,.5721;4.3208,.2269,.0182; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point vinclozolin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 907 A 799 A 799 1177 907 73 73 1503.0710870798 27 27 27 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 -0.0299449058 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427010 0.000000 6.846696 7.243219 0.000000 6.539184 5.297327 3.521942 0.000000 5.275971 6.539852 2.249733 4.580272 0.000000 5.149783 5.142821 2.234298 2.320186 2.328471 0.000000 7.316824 7.036389 1.473214 2.456974 3.480519 2.333379 0.000000 6.242607 5.622801 2.342139 1.207328 3.458306 1.385252 1.532743 0.000000 7.831338 8.109168 2.430381 3.084126 4.417452 3.386505 1.519648 2.508386 0.000000 5.614085 6.256434 1.339934 3.466434 1.202696 1.402487 2.323146 2.300330 3.357416 0.000000 4.004656 4.004951 3.599169 2.935907 2.919937 1.427445 3.726988 2.495285 4.677845 2.495767 0.000000 8.490324 7.380957 2.398654 3.100783 4.360701 3.343657 1.505801 2.491716 2.578033 3.308212 4.647155 0.000000 4.538003 2.718345 4.569977 3.123355 4.031579 2.426947 4.460029 3.085325 5.542451 3.586610 1.392115 5.047480 0.000000 2.717948 4.538868 4.289503 4.036029 3.101030 2.433847 4.656205 3.576161 5.355338 3.078119 1.392499 5.776851 2.434005 0.000000 1.758648 4.002648 5.648779 5.006455 4.296793 3.692030 5.966179 4.759799 6.674942 4.404303 2.383756 7.008847 2.779361 1.388970 0.000000 4.002159 1.758779 5.862273 4.314039 5.002383 3.688049 5.816470 4.407763 6.819005 4.769647 2.384152 6.434357 1.389276 2.780090 2.381820 0.000000 9.691909 8.357980 3.553622 3.826317 5.642461 4.571353 2.516238 3.520680 2.980053 4.586263 5.850834 1.328473 6.167915 6.987117 8.207865 7.536954 0.000000 2.718110 2.718485 6.344416 5.150843 5.141056 4.211448 6.484738 5.127382 7.338210 5.131185 2.784049 7.320518 2.433649 2.434031 1.391182 1.390932 8.477848 0.000000 8.305187 8.173538 3.379558 2.905140 5.330700 3.925558 2.149921 2.771004 1.090877 4.203130 5.096695 2.871018 5.779582 5.856146 7.090356 7.022747 2.923935 7.627642 0.000000 8.661874 9.075714 2.710430 4.107350 4.813098 4.216835 2.149949 3.455756 1.090737 3.878875 5.574406 2.818831 6.475224 6.212336 7.568891 7.778927 2.970384 8.287182 1.780915 0.000000 7.128877 8.069911 2.634457 3.314081 4.195344 3.291646 2.150896 2.713911 1.091799 3.261126 4.430760 3.495994 5.470086 4.842273 6.148850 6.639633 4.052072 6.961209 1.773800 1.779576 0.000000 8.401454 6.962116 2.596635 3.483514 4.133714 3.333881 2.186751 2.816282 3.522827 3.233994 4.507319 1.087047 4.754631 5.705440 6.862908 6.115620 2.104562 7.069182 3.897389 3.771616 4.319874 0.000000 5.618981 2.868379 4.552262 2.826501 4.416789 2.651950 4.234729 2.928595 5.431128 3.801534 2.155237 4.518933 1.081019 3.411959 3.860350 2.158059 5.548338 3.414154 5.569553 6.332525 5.569394 4.148509 0.000000 2.867196 5.619982 4.044118 4.416809 2.796702 2.664363 4.592852 3.787540 5.086057 2.913546 2.156550 5.864392 3.412571 1.081153 2.157429 3.861212 7.059591 3.414275 5.705349 5.847126 4.420562 5.901310 4.303542 0.000000 10.519384 8.757060 4.396221 4.621673 6.369737 5.378390 3.496047 4.390261 4.062157 5.379725 6.594500 2.097697 6.756782 7.802629 8.975770 8.103096 1.084692 9.138613 3.969077 3.977402 5.133695 2.435615 6.018041 7.946627 0.000000 9.993724 8.941787 3.965386 4.016094 6.161925 5.008086 2.798848 3.836170 2.674686 5.065732 6.299158 2.121065 6.710106 7.342177 8.585245 8.060152 1.084240 8.930364 2.365237 2.562413 3.754114 3.085318 6.166711 7.328905 1.847682 0.000000 2.864604 2.865973 7.418612 6.137879 6.128906 5.292988 7.561328 6.186015 8.393440 6.190051 3.865592 8.378640 3.413610 3.413539 2.158540 2.158751 9.522646 1.081544 8.653049 9.352373 7.989883 8.104124 4.308523 4.307858 10.161118 9.975114 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8214,-2.3287,-.4992;-3.0826,2.9868,.3082;2.8021,-1.2049,.8214;1.5947,1.214,-1.4358;.9197,-1.9693,1.7876;.8672,-.3035,.1615;3.1717,-.1986,-.1891;1.8084,.3668,-.6026;3.8317,-.9077,-1.36;1.4758,-1.2408,1.0088;-.544,-.1027,.0847;3.9824,.86,.5105;-1.0467,1.1873,.2308;-1.3766,-1.1945,-.1472;-2.7448,-.9665,-.2195;-2.4209,1.3667,.1335;5.1156,1.3807,.0527;-3.2926,.3054,-.0867;4.0309,-.1932,-2.1599;4.7695,-1.3611,-1.0364;3.1688,-1.6862,-1.7426;3.5496,1.2017,1.4473;-.3838,2.0212,.4144;-.9672,-2.1881,-.2651;5.6295,2.1549,.6121;5.5696,1.0683,-.881;-4.3605,.4633,-.1529; 0.5447711 0.1992112 0.1610892 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= 799 RedAO= T EigKep= 1.21D-06 NBF= 799 NBsUse= 797 1.00D-06 EigRej= 8.78D-07 NBFU= 797 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= 893 893 893 893 893 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.83505980993 -1663.89478342556 -0.059723615630 -1663.89466628088 0.000117144682 -1663.89518133786 -0.000515056980 -1663.89524199227 -0.000060654404 -1663.89524556776 -0.000003575494 -1663.89524656626 -0.000000998498 -1663.89524659026 -0.000000024002 -1663.89524659989 -0.000000009630 -1663.89524660000 -0.000000000110 -1663.89524659998 0.000000000022 -1663.89524660000 -0.000000000027 -1663.89524660009 -0.000000000089 -1663.89524660 13 1.658406057721e+03 -6.927033180332e+03 2.101687782660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322960160 LenY= 11322136604 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. PT6522.700S 2023-01-13T08:06:44.000 -101.56631 -101.56618 -19.19602 -19.14094 -19.13619 -14.40133 -10.35701 -10.31666 -10.27509 -10.25867 -10.25862 -10.25240 -10.20645 -10.20519 -10.20516 -10.19206 -10.17995 -10.17588 -9.48100 -9.48088 -7.24491 -7.24479 -7.23624 -7.23612 -7.23582 -7.23570 -1.15388 -1.08633 -1.06063 -0.98796 -0.91933 -0.88445 -0.84367 -0.83508 -0.77795 -0.75647 -0.75557 -0.69929 -0.68126 -0.65601 -0.62083 -0.60571 -0.58456 -0.54891 -0.52810 -0.52427 -0.50378 -0.50284 -0.49177 -0.47561 -0.46478 -0.45445 -0.44939 -0.44073 -0.43431 -0.42615 -0.42173 -0.40726 -0.40104 -0.39742 -0.39563 -0.37716 -0.37377 -0.35066 -0.33844 -0.33523 -0.33040 -0.32805 -0.31645 -0.30240 -0.28600 -0.27133 -0.26554 -0.05600 -0.04343 -0.03841 -0.02038 -0.01527 0.00036 0.01195 0.01306 0.02018 0.02310 0.02955 0.03119 0.03714 0.04325 0.04708 0.05058 0.05604 0.05974 0.06370 0.07047 0.07500 0.08118 0.08269 0.08790 0.09180 0.09436 0.09736 0.09954 0.10184 0.10608 0.11315 0.11600 0.11762 0.11991 0.12373 0.12530 0.12762 0.13202 0.13589 0.13870 0.14926 0.15099 0.15395 0.16250 0.16377 0.17003 0.17352 0.17547 0.17639 0.18124 0.18725 0.18885 0.19027 0.19565 0.19711 0.20361 0.20415 0.21022 0.21169 0.21649 0.21904 0.22388 0.22686 0.23009 0.23680 0.23763 0.24068 0.24466 0.24582 0.25430 0.25597 0.25700 0.26409 0.26661 0.26851 0.27108 0.27645 0.27951 0.28300 0.28621 0.28671 0.29232 0.29608 0.30646 0.31182 0.31601 0.31804 0.32101 0.32350 0.32716 0.33157 0.33524 0.34101 0.34446 0.34868 0.35458 0.36005 0.36081 0.36673 0.36967 0.37327 0.37777 0.38393 0.38790 0.39619 0.39712 0.40379 0.41129 0.41347 0.41376 0.42117 0.42255 0.42356 0.42630 0.43772 0.44428 0.44684 0.44984 0.45276 0.45594 0.46207 0.46904 0.47490 0.47635 0.48496 0.49395 0.49679 0.50407 0.50781 0.51797 0.52481 0.52558 0.53365 0.53774 0.54149 0.54399 0.55022 0.55209 0.55618 0.56246 0.56989 0.57308 0.57744 0.58271 0.58366 0.58968 0.59515 0.59765 0.60089 0.60759 0.61465 0.62001 0.62392 0.62530 0.63100 0.63967 0.64406 0.64804 0.65671 0.65870 0.66259 0.66535 0.67024 0.68211 0.69553 0.69865 0.70176 0.70627 0.71723 0.72161 0.73250 0.73898 0.74145 0.74930 0.75543 0.75982 0.77003 0.77771 0.78462 0.78702 0.79113 0.80037 0.80589 0.81482 0.82007 0.82423 0.83870 0.84118 0.85151 0.86058 0.87142 0.87309 0.88497 0.88917 0.90603 0.91373 0.92140 0.92624 0.92815 0.93519 0.94073 0.94876 0.95884 0.96456 0.97868 0.98536 0.99290 1.00262 1.00984 1.01612 1.02317 1.03681 1.04585 1.04995 1.05419 1.06451 1.07213 1.07567 1.07989 1.08681 1.09318 1.10168 1.10697 1.11096 1.11388 1.11956 1.12403 1.12843 1.13271 1.13348 1.13799 1.14898 1.15250 1.16036 1.16134 1.16723 1.17066 1.17642 1.18215 1.18620 1.19043 1.19557 1.20463 1.21091 1.21837 1.22301 1.22674 1.23553 1.24287 1.24871 1.25571 1.26178 1.26350 1.27174 1.28186 1.28616 1.29513 1.29992 1.30620 1.31026 1.31366 1.31880 1.32576 1.33106 1.33329 1.34744 1.35480 1.36197 1.36747 1.37286 1.37973 1.38363 1.39308 1.40071 1.41037 1.41950 1.42650 1.42835 1.43667 1.45069 1.45580 1.46193 1.47201 1.47999 1.48756 1.49939 1.50114 1.51365 1.51663 1.52300 1.53530 1.53908 1.54943 1.55526 1.56935 1.57905 1.58080 1.59633 1.61022 1.61721 1.62550 1.63560 1.64853 1.65538 1.66511 1.68489 1.70201 1.71472 1.71662 1.72521 1.74181 1.75209 1.76337 1.77183 1.78460 1.80163 1.80937 1.82281 1.82476 1.83709 1.85246 1.86645 1.87631 1.88145 1.90246 1.91392 1.92248 1.93110 1.94120 1.94524 1.96357 1.97935 1.98961 2.00049 2.02815 2.04493 2.05003 2.05922 2.07168 2.08285 2.08969 2.09539 2.10388 2.10509 2.11463 2.11646 2.13500 2.13885 2.15131 2.16833 2.17529 2.18097 2.19612 2.19913 2.20407 2.20714 2.21614 2.22150 2.24044 2.25005 2.25501 2.27205 2.27476 2.30639 2.31457 2.33110 2.33952 2.35124 2.35640 2.36037 2.38048 2.39005 2.40712 2.41076 2.42861 2.43625 2.45372 2.46941 2.48089 2.50210 2.50468 2.53682 2.55743 2.56713 2.57369 2.60039 2.60999 2.61813 2.63732 2.69479 2.71010 2.73287 2.76629 2.78291 2.79199 2.79510 2.80188 2.80514 2.81747 2.82247 2.82987 2.83465 2.83830 2.84675 2.85587 2.85823 2.87097 2.88554 2.88821 2.89707 2.90323 2.91529 2.91915 2.93277 2.94012 2.94804 2.95647 2.96137 2.96958 2.97341 2.97690 2.98328 3.00343 3.02851 3.03354 3.04369 3.05894 3.06676 3.07664 3.09144 3.10824 3.11676 3.13559 3.15207 3.15878 3.17135 3.19119 3.19703 3.20452 3.21477 3.22752 3.23358 3.24744 3.25823 3.26861 3.27696 3.29102 3.29566 3.30826 3.32404 3.33550 3.34023 3.34407 3.37179 3.37839 3.39701 3.41195 3.41906 3.42844 3.43298 3.43984 3.45518 3.47006 3.49137 3.50571 3.51729 3.52604 3.54883 3.55793 3.56254 3.58116 3.58851 3.59598 3.61021 3.62070 3.63342 3.63957 3.64513 3.65097 3.66879 3.67948 3.69150 3.70166 3.71242 3.74138 3.76018 3.77672 3.79485 3.81807 3.83379 3.83681 3.84215 3.85793 3.86825 3.91376 3.93642 3.95844 3.96449 3.97268 3.99725 4.02046 4.03572 4.03792 4.07175 4.07826 4.09741 4.10760 4.12825 4.13533 4.18752 4.19594 4.21037 4.22734 4.23817 4.25298 4.25719 4.26899 4.28306 4.29212 4.30461 4.31423 4.31990 4.33439 4.33718 4.35933 4.36509 4.37404 4.38899 4.42374 4.42767 4.44020 4.45925 4.47295 4.49478 4.50237 4.51839 4.53996 4.54182 4.55782 4.57477 4.58570 4.59796 4.61205 4.63164 4.66420 4.67694 4.70697 4.71883 4.73839 4.74648 4.77610 4.81451 4.82178 4.86155 4.91320 4.96991 4.98894 5.02578 5.03182 5.05966 5.07919 5.10610 5.11074 5.13245 5.14882 5.15780 5.18710 5.20168 5.22304 5.22997 5.25012 5.25433 5.26629 5.26827 5.30336 5.37770 5.39318 5.40772 5.44996 5.47377 5.48582 5.51602 5.52334 5.54126 5.55647 5.56795 5.60461 5.61721 5.64943 5.66339 5.66863 5.69785 5.72195 5.74773 5.76066 5.78463 5.81483 5.83124 5.84743 5.90247 5.91507 5.96578 5.97167 6.03735 6.05397 6.11158 6.13518 6.21518 6.27375 6.33058 6.35336 6.37346 6.55265 6.62200 6.75186 6.84447 7.04543 7.09032 7.09829 7.10578 7.12911 7.13754 7.14700 7.16715 7.19911 7.22245 7.26215 7.26579 7.27533 7.28462 7.29549 7.30267 7.31119 7.31799 7.33827 7.35508 7.38560 7.41467 7.42040 7.42279 7.43780 7.44620 7.52411 7.53174 7.55412 7.61808 7.63952 7.65116 7.65697 7.69642 7.74511 7.79678 7.81182 7.83642 7.84256 7.88188 7.90344 7.91134 7.91550 7.94230 8.01504 8.03868 8.09372 8.16107 8.16943 8.21234 8.23000 8.24883 8.25566 8.29355 8.38636 8.39746 8.41355 8.59045 8.63354 8.65560 8.75678 9.33845 10.02091 10.02138 10.52897 10.63566 10.84595 11.38626 11.40913 14.37623 14.40341 14.41485 14.41767 14.44729 14.50991 14.58510 14.67805 14.69286 14.72497 14.84395 14.97565 15.06943 15.13515 15.21519 24.03605 24.17793 24.37711 24.54334 24.91624 24.96879 25.13254 25.18744 25.37837 25.38496 25.78135 25.78771 26.01210 26.06313 26.98611 27.20081 28.08713 28.21415 36.15862 50.27156 50.47002 50.51574 216.01999 216.03565 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H -0.328849 -0.327720 -0.618662 -0.820267 -0.826659 -0.678871 0.084918 0.832594 -0.443516 1.329944 0.260748 0.097719 -0.722637 -0.788548 1.655139 1.721932 -0.404767 -1.617037 0.199403 0.172977 0.181360 0.166993 0.173476 0.171039 0.178299 0.172925 0.178066 -0.00000 3.5367 1.1592 -1.6205 4.0593 -99.4250 -126.9064 -126.2169 3.1493 -4.4021 13.9441 18.0911 -9.3903 -8.7008 3.1493 -4.4021 13.9441 89.4828 0.0635 -5.3126 9.3686 25.9539 -23.7345 2.2804 7.2588 -8.6505 25.2041 -5520.5941 -1910.8424 -554.2223 95.8181 -111.7148 16.1789 50.1208 -7.4922 31.5601 -1340.5273 -1102.1913 -443.8543 50.1184 2.9506 6.2497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Single Point vinclozolinCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8952466 RMSD=2.127e-09 Dipole=-1.3526545,0.685913,0.5004254 Quadrupole=12.9865906,-11.6112363,-1.3753542,-4.604065,-3.0986003,-8.7143091 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6271174443 -2.3469948991 1.0669848236 0 3.1833149569 2.620849265 -1.0721740338 0 -2.940538842 -1.2038359426 -0.4938892313 0 -1.5603425321 1.634358443 1.0693716755 0 -1.1206986821 -2.3004443786 -1.2334370423 0 -0.9467280666 -0.2810956582 -0.0872511676 0 -3.2355627313 0.0472129182 0.2259691995 0 -1.8355944522 0.6169493689 0.4805107377 0 -3.9168838728 -0.2989127536 1.5394865866 0 -1.6216423152 -1.3654791555 -0.6665382694 0 0.4746968401 -0.1520211522 -0.0650939377 0 -3.9948101539 0.9387355739 -0.7206924223 0 1.0485551546 1.0255171374 -0.5363407087 0 1.2465378142 -1.1962166103 0.437867495 0 2.6265876688 -1.0394363373 0.4488632707 0 2.4321699367 1.1414179006 -0.4887627182 0 -5.0888038807 1.6256984106 -0.4106904507 0 3.2446379853 0.1213596009 -0.0049571215 0 -4.0619566124 0.6066007499 2.1302585377 0 -4.8842168388 -0.762994473 1.3430122136 0 -3.2939581263 -0.992166164 2.1081585576 0 -3.5578833289 1.0036182289 -1.7139482626 0 0.4319627749 1.8230456742 -0.9266799896 0 0.782466954 -2.1006273551 0.8060667891 0 -5.5660046205 2.2608825206 -1.1491872542 0 -5.5452815089 1.5895921153 0.5721115724 0 4.3207737344 0.2268729117 0.0181763196