Gaussian 16 GINC-GANDULLAS APULGAR Optimization vinclozolin CONF1 water 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=Water) 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:3.5986,-2.2482,.8726;2.9636,2.7549,-.9606;-2.9966,-1.1508,-.4033;-1.6139,1.4546,1.4474;-1.2143,-2.1014,-1.3532;-1.023,-.2625,.0308;-3.2775,-.0256,.4354;-1.8954,.5249,.7404;-3.9841,-.4858,1.6973;-1.6979,-1.2618,-.6512;.3811,-.0991,-.0008;-4.0618,1.0128,-.3148;.9068,1.1087,-.4313;1.1943,-1.1422,.4135;2.5655,-.9579,.3758;2.2832,1.2584,-.4349;-4.3674,.9606,-1.6024;3.1312,.2371,-.0393;-4.169,.3672,2.3477;-4.9441,-.9336,1.4442;-3.3839,-1.2147,2.2416;-4.3757,1.8535,.2937;.259,1.9064,-.7678;.768,-2.0712,.7659;-4.9418,1.7584,-2.0534;-4.0778,.1457,-2.2523;4.204,.3691,-.0549; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711087/Gau-28840.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711087/" chk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization vinclozolin CONF1 water 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 1.726 1.7259 1.4312 1.3269 1.2015 1.1965 1.3728 1.3854 1.4139 1.5186 1.5177 1.5021 1.0886 1.0891 1.0898 1.3858 1.386 1.3244 1.0843 1.3845 1.0813 1.384 1.0811 1.3857 1.3851 1.0816 1.0818 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 111.5538 111.0123 125.1953 123.7894 102.9467 109.8887 110.6865 111.5119 108.9608 112.4454 126.8058 127.7268 105.467 109.7743 109.989 111.2072 108.1343 108.6103 109.0584 124.3279 108.9358 126.7362 118.9695 119.2738 121.7521 125.3706 114.0065 120.6225 118.1709 120.8218 121.002 118.2209 120.8475 120.9288 119.0507 119.1154 121.8318 119.1022 119.0145 121.8809 119.9291 123.5048 116.5649 118.1327 120.9786 120.8887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.8897 -121.7904 113.4171 -178.0972 2.0313 178.5851 -1.6416 -0.8073 178.966 -0.1378 179.9947 179.2648 -0.6028 -58.1384 121.099 122.544 -58.2185 -177.5802 2.6494 -59.8171 120.4124 64.8877 -114.8827 178.2454 -62.891 58.0294 64.7492 -176.3872 -55.4668 -57.982 60.8816 -178.198 -5.0569 175.1749 107.4599 -72.3083 -128.3848 51.847 178.9604 -1.8713 -0.2573 178.911 -179.8871 -0.4894 -0.6716 178.726 179.7705 0.193 -0.4755 179.9469 -179.7625 0.804 1.0708 -178.3628 -179.4207 1.1067 1.1822 -178.2904 179.9385 -0.0291 -0.5893 179.4432 -179.8267 0.1408 -0.3926 179.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1521.3553611325 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= 1.29D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 6.41D-07 NBFU= 465 Berny optimization. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00541 0.00702 0.00942 0.01686 0.01767 0.01951 0.02049 0.02261 0.02276 0.02282 0.02286 0.02288 0.02289 0.02291 0.02295 0.03055 0.03102 0.03242 0.05127 0.05810 0.05942 0.06297 0.08160 0.09844 0.13425 0.15070 0.15897 0.15930 0.16000 0.16000 0.16008 0.16013 0.16039 0.16085 0.18629 0.20323 0.22578 0.23465 0.23509 0.24711 0.24932 0.24998 0.25012 0.25034 0.25213 0.25715 0.27630 0.30129 0.30620 0.32940 0.34171 0.34853 0.34931 0.35014 0.35454 0.35579 0.35823 0.35839 0.35877 0.35952 0.36556 0.43069 0.43601 0.43837 0.46585 0.48053 0.48132 0.48285 0.48412 0.52471 0.55720 0.61240 1.04669 1.08245 -3.20835754e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.32307 3.32341 2.75899 2.53472 2.28678 2.27725 2.61567 2.64331 2.69843 2.88853 2.87799 2.85201 2.06190 2.06164 2.06260 2.63013 2.63069 2.51043 2.05153 2.62512 2.04287 2.62497 2.04292 2.62892 2.62848 2.04863 2.04852 2.04333 1.93884 1.93731 2.18550 2.16036 1.79323 1.90345 1.92792 1.94436 1.90978 1.97653 2.21267 2.22195 1.84856 1.90632 1.90743 1.92509 1.90383 1.90715 1.91385 2.16632 1.90514 2.21172 2.07213 2.08186 2.12917 2.18112 1.97939 2.12265 2.05829 2.10655 2.11834 2.05724 2.10760 2.11834 2.07609 2.07328 2.13379 2.07562 2.07463 2.13289 2.10209 2.13068 2.05040 2.05487 2.11388 2.11444 -0.05371 -2.11833 1.98193 -3.10667 0.03710 3.10943 -0.03196 -0.02751 3.11429 -0.00161 -3.14096 3.13541 -0.00394 -0.95859 2.17682 2.18823 -0.95954 -3.09122 0.05016 -1.05562 2.08577 1.14341 -1.99839 3.09715 -1.10449 1.00081 1.12994 -3.07170 -0.96639 -1.03174 1.04980 -3.12808 -0.09668 3.05392 1.86524 -1.26734 -2.23746 0.91315 3.13252 -0.01230 -0.00271 3.13565 3.13748 -0.00457 -0.01050 3.13063 3.13877 0.00332 -0.01254 3.13520 -3.13891 0.01286 0.00593 -3.12548 -3.13535 0.01448 0.00671 -3.12665 -3.13834 0.00195 -0.00497 3.13532 -3.14056 0.00233 -0.00915 3.13374 0.00000 -0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00046 0.00045 -0.00042 0.00070 -0.00002 -0.00001 -0.00009 -0.00075 0.00049 0.00006 0.00043 0.00034 -0.00007 -0.00004 -0.00006 -0.00008 -0.00026 0.00000 -0.00004 -0.00004 0.00008 0.00001 0.00001 -0.00009 -0.00003 -0.00005 -0.00003 -0.00001 -0.00013 0.00041 0.00004 -0.00045 0.00019 -0.00066 0.00081 0.00021 -0.00085 0.00030 -0.00036 0.00064 -0.00029 0.00029 -0.00026 -0.00062 0.00025 0.00034 0.00001 -0.00013 -0.00016 0.00029 -0.00039 -0.00018 0.00057 -0.00032 -0.00033 0.00065 -0.00038 -0.00019 0.00058 -0.00036 -0.00023 0.00059 0.00002 -0.00007 0.00005 0.00007 -0.00012 0.00005 0.00027 -0.00048 0.00021 0.00007 -0.00005 -0.00002 0.00078 0.00074 0.00026 -0.00260 -0.00132 -0.00040 -0.00081 -0.00326 -0.00367 0.00135 0.00268 0.00417 0.00550 -0.00882 -0.00826 -0.01203 -0.01148 -0.00038 0.00004 -0.00095 -0.00054 -0.00104 -0.00062 -0.00126 -0.00094 -0.00148 -0.00123 -0.00090 -0.00144 -0.00049 -0.00017 -0.00071 0.00055 0.00098 0.00075 0.00117 0.00059 0.00101 0.00073 0.00099 0.00017 0.00042 -0.00052 0.00009 0.00005 0.00066 0.00034 0.00022 -0.00012 -0.00024 -0.00024 -0.00025 -0.00049 -0.00051 -0.00003 -0.00020 -0.00064 -0.00081 -0.00005 0.00007 0.00011 0.00024 0.00010 -0.00002 0.00011 -0.00001 -0.00045 -0.00046 0.00026 -0.00064 -0.00001 -0.00003 0.00014 0.00072 -0.00050 -0.00006 -0.00043 -0.00025 0.00006 0.00003 0.00005 0.00008 0.00025 -0.00000 0.00003 0.00003 -0.00008 -0.00003 -0.00002 0.00008 0.00001 0.00005 0.00002 0.00001 0.00015 -0.00042 -0.00005 0.00045 -0.00016 0.00069 -0.00070 -0.00020 0.00070 -0.00033 0.00035 -0.00060 0.00025 -0.00033 0.00024 0.00059 -0.00020 -0.00031 0.00000 0.00013 0.00013 -0.00026 0.00036 0.00019 -0.00055 0.00031 0.00026 -0.00057 0.00037 0.00019 -0.00055 0.00033 0.00025 -0.00057 -0.00003 0.00005 -0.00003 -0.00008 0.00012 -0.00004 -0.00023 0.00042 -0.00019 -0.00008 0.00004 0.00004 -0.00118 -0.00118 -0.00077 0.00279 0.00153 0.00014 0.00047 0.00363 0.00396 -0.00126 -0.00256 -0.00469 -0.00598 0.00877 0.00819 0.01269 0.01211 0.00073 0.00040 0.00136 0.00102 0.00132 0.00098 0.00119 0.00089 0.00141 0.00109 0.00080 0.00132 0.00057 0.00027 0.00079 -0.00014 -0.00057 -0.00032 -0.00075 -0.00028 -0.00071 -0.00079 -0.00100 -0.00019 -0.00040 0.00056 -0.00003 -0.00004 -0.00063 -0.00032 -0.00025 0.00015 0.00022 0.00025 0.00028 0.00046 0.00049 0.00000 0.00021 0.00060 0.00080 0.00008 -0.00004 -0.00013 -0.00024 -0.00009 0.00003 -0.00012 0.00000 0.00000 -0.00000 -0.00016 0.00005 -0.00003 -0.00004 0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00009 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00003 0.00003 0.00011 0.00001 -0.00016 -0.00002 -0.00001 0.00005 -0.00004 -0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00000 -0.00001 0.00001 -0.00040 -0.00044 -0.00052 0.00018 0.00022 -0.00026 -0.00033 0.00037 0.00029 0.00009 0.00013 -0.00052 -0.00049 -0.00005 -0.00008 0.00065 0.00063 0.00036 0.00043 0.00041 0.00049 0.00028 0.00036 -0.00008 -0.00005 -0.00007 -0.00013 -0.00011 -0.00013 0.00008 0.00010 0.00009 0.00042 0.00041 0.00042 0.00042 0.00031 0.00030 -0.00006 -0.00001 -0.00003 0.00002 0.00004 0.00005 0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00004 -0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 3.32307 3.32340 2.75882 2.53477 2.28676 2.27721 2.61572 2.64329 2.69842 2.88853 2.87799 2.85209 2.06188 2.06163 2.06260 2.63012 2.63069 2.51043 2.05152 2.62512 2.04286 2.62495 2.04292 2.62892 2.62846 2.04862 2.04851 2.04333 1.93886 1.93730 2.18550 2.16037 1.79326 1.90348 1.92803 1.94437 1.90963 1.97651 2.21267 2.22200 1.84852 1.90628 1.90741 1.92506 1.90387 1.90719 1.91387 2.16632 1.90511 2.21176 2.07209 2.08188 2.12919 2.18111 1.97932 2.12272 2.05827 2.10655 2.11836 2.05722 2.10761 2.11836 2.07608 2.07326 2.13381 2.07562 2.07463 2.13289 2.10213 2.13062 2.05042 2.05486 2.11387 2.11445 -0.05411 -2.11877 1.98141 -3.10649 0.03732 3.10917 -0.03229 -0.02714 3.11458 -0.00152 -3.14083 3.13488 -0.00442 -0.95864 2.17675 2.18888 -0.95892 -3.09087 0.05059 -1.05521 2.08625 1.14369 -1.99803 3.09707 -1.10454 1.00075 1.12981 -3.07180 -0.96652 -1.03166 1.04991 -3.12799 -0.09627 3.05433 1.86566 -1.26692 -2.23716 0.91344 3.13247 -0.01231 -0.00274 3.13567 3.13752 -0.00452 -0.01049 3.13066 3.13879 0.00329 -0.01251 3.13518 -3.13890 0.01289 0.00590 -3.12550 -3.13538 0.01449 0.00666 -3.12665 -3.13832 0.00198 -0.00499 3.13531 -3.14056 0.00233 -0.00915 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001567 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.239860e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 1.7585 1.7587 1.46 1.3413 1.2101 1.2051 1.3842 1.3988 1.4279 1.5285 1.523 1.5092 1.0911 1.091 1.0915 1.3918 1.3921 1.3285 1.0856 1.3892 1.081 1.3891 1.0811 1.3912 1.3909 1.0841 1.084 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 111.0874 110.9996 125.2201 123.7798 102.7445 109.0594 110.4616 111.4036 109.4226 113.2468 126.7768 127.3085 105.9147 109.2241 109.2876 110.2997 109.0812 109.2719 109.6557 124.121 109.1564 126.7225 118.7245 119.2821 121.9924 124.9688 113.4106 121.6186 117.9312 120.6965 121.372 117.8714 120.7565 121.3721 118.9512 118.7901 122.2571 118.9243 118.8678 122.2053 120.4407 122.079 117.4794 117.7351 121.1163 121.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.0775 -121.3714 113.5561 -177.999 2.1258 178.1573 -1.8309 -1.576 178.4357 -0.0924 -179.9635 179.6456 -0.2256 -54.9231 124.7227 125.3763 -54.9778 -177.1141 2.8741 -60.4826 119.5056 65.5126 -114.4992 177.4536 -63.2826 57.3424 64.741 -175.9952 -55.3701 -59.1146 60.1492 -179.2257 -5.5396 174.9769 106.8703 -72.6132 -128.1971 52.3194 179.4803 -0.7048 -0.1555 179.6594 179.7643 -0.2619 -0.6019 179.3719 179.8382 0.1903 -0.7184 179.6337 -179.8464 0.737 0.34 -179.0765 -179.642 0.8298 0.3843 -179.1439 -179.8138 0.1118 -0.2849 179.6408 -179.941 0.1334 -0.5242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0301077144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.5986,-2.2482,.8726;2.9636,2.7549,-.9605;-2.9966,-1.1508,-.4033;-1.6139,1.4546,1.4474;-1.2143,-2.1014,-1.3532;-1.0229,-.2625,.0308;-3.2775,-.0256,.4354;-1.8954,.5249,.7404;-3.9841,-.4858,1.6973;-1.6979,-1.2618,-.6512;.3811,-.0991,-.0008;-4.0618,1.0127,-.3148;.9068,1.1087,-.4313;1.1943,-1.1422,.4135;2.5655,-.9579,.3758;2.2832,1.2584,-.4349;-4.3674,.9606,-1.6024;3.1312,.2371,-.0393;-4.169,.3672,2.3477;-4.9441,-.9336,1.4442;-3.3839,-1.2147,2.2417;-4.3757,1.8535,.2937;.259,1.9064,-.7678;.768,-2.0712,.7659;-4.9418,1.7584,-2.0534;-4.0778,.1457,-2.2523;4.204,.3691,-.0549; 0.000000 5.366130 0.000000 6.806567 7.147643 0.000000 6.419629 5.333147 3.482086 0.000000 5.304751 6.418149 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3.08028 3.08964 3.12301 3.14550 3.17071 3.18300 3.19485 3.23849 3.24722 3.29392 3.35354 3.35866 3.36854 3.38765 3.45176 3.49600 3.51413 3.53423 3.57296 3.58880 3.62592 3.64001 3.73164 3.76560 3.80877 3.81944 3.82251 3.84435 3.91902 3.97803 3.99663 4.01536 4.08685 4.10713 4.13301 4.15280 4.25510 4.31713 4.83536 4.85958 5.01857 5.06883 5.08569 5.10229 5.19244 5.27238 5.42789 5.72645 5.79989 5.94857 9.77213 9.79902 23.52726 23.73956 23.80612 23.87610 23.87903 23.91020 23.95192 23.97223 24.06971 24.07139 24.16604 24.29648 25.82135 25.82940 26.09728 26.19117 26.61925 26.63208 35.56887 49.91990 50.00306 50.07202 215.76204 215.79403 1-A. -3.0810 1.0163 1.7079 3.6664 -102.5095 -122.8286 -128.2624 -3.5396 -4.4828 -12.9394 15.3573 -4.9617 -10.3956 -3.5396 -4.4828 -12.9394 -49.4451 -0.3168 0.8128 -15.0967 22.0940 18.1091 -4.9983 5.1098 9.8717 21.8291 -5404.0625 -1801.4761 -680.8545 -51.7472 -71.8100 -24.0463 -30.6234 4.0382 -39.2848 -1241.2574 -1028.7078 -445.3402 -47.2494 -9.0865 -8.4695 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; 0.000000 5.426172 0.000000 6.863310 7.222886 0.000000 6.524875 5.331634 3.517036 0.000000 5.298951 6.514293 2.250492 4.580319 0.000000 5.149313 5.141481 2.233174 2.320750 2.329076 0.000000 7.327866 7.015432 1.459994 2.458268 3.468709 2.326507 0.000000 6.239902 5.633175 2.335095 1.210114 3.455332 1.384154 1.528547 0.000000 7.929014 8.145086 2.429647 3.087406 4.451926 3.422304 1.522967 2.520906 0.000000 5.627344 6.234767 1.341317 3.462176 1.205069 1.398782 2.310818 2.293499 3.386317 0.000000 4.003455 4.003619 3.599129 2.938949 2.921655 1.427950 3.721570 2.496937 4.731308 2.493339 0.000000 8.491571 7.311423 2.439236 3.074993 4.385111 3.343185 1.509217 2.479605 2.532105 3.328938 4.630499 0.000000 4.537792 2.717695 4.556094 3.147325 4.015815 2.426205 4.442608 3.092536 5.578997 3.570392 1.391805 5.000280 0.000000 2.717838 4.539108 4.301013 4.025006 3.119939 2.433423 4.661460 3.573292 5.433016 3.088365 1.392103 5.776063 2.434771 0.000000 1.758493 4.002282 5.656192 5.001486 4.307113 3.691190 5.969352 4.759634 6.757041 4.408776 2.382324 6.996454 2.779302 1.389072 0.000000 4.001346 1.758670 5.850464 4.335953 4.986834 3.687042 5.802804 4.415144 6.869004 4.755127 2.382887 6.385541 1.389154 2.780439 2.381406 0.000000 8.983043 7.630438 2.797454 4.165074 4.425828 3.936509 2.518081 3.449101 3.643331 3.617473 5.150484 1.328463 5.439125 6.300211 7.482540 6.792916 0.000000 2.717348 2.718384 6.342034 5.160412 5.136390 4.210873 6.480290 5.132121 7.408954 5.125445 2.782938 7.288004 2.433930 2.434669 1.391166 1.390933 7.726741 0.000000 8.430751 8.223347 3.372119 2.920286 5.365314 3.967753 2.145748 2.790931 1.091108 4.230135 5.163411 2.767244 5.827835 5.953170 7.196107 7.089741 4.029177 7.721043 0.000000 8.753736 9.084566 2.693866 4.110884 4.825211 4.234781 2.146459 3.459567 1.090975 3.888264 5.608959 2.776192 6.487993 6.277368 7.637560 7.805618 3.641285 8.339151 1.777365 0.000000 7.279214 8.156481 2.661653 3.305604 4.284399 3.362487 2.159666 2.732468 1.091482 3.335164 4.529959 3.470768 5.553091 4.970428 6.284303 6.740487 4.529508 7.085715 1.779883 1.783995 0.000000 9.078481 7.525639 3.403784 3.040679 5.362479 3.999362 2.181346 2.865163 2.776032 4.244765 5.186562 1.085622 5.400493 6.379904 7.541751 6.750375 2.110825 7.732570 2.570026 3.078509 3.785207 0.000000 5.618775 2.869496 4.527063 2.866430 4.390496 2.649688 4.205698 2.938002 5.442160 3.775968 2.154513 4.451415 1.081038 3.412028 3.860290 2.159159 4.838779 3.415104 5.585551 6.316878 5.623150 4.746845 0.000000 2.869932 5.620115 4.065886 4.391518 2.836446 2.662256 4.604493 3.777715 5.170795 2.936412 2.155435 5.881632 3.412404 1.081069 2.159112 3.861455 6.428175 3.415721 5.808626 5.926719 4.553767 6.549799 4.302094 0.000000 9.922289 8.098465 3.880440 4.879658 5.431352 4.900756 3.498187 4.339030 4.507300 4.665590 6.031267 2.097468 6.141742 7.245618 8.367678 7.457429 1.084087 8.491982 4.728324 4.432713 5.469782 2.446912 5.408815 7.444514 0.000000 8.620999 7.673487 2.470652 4.632140 3.738114 3.818642 2.787383 3.706608 3.989386 3.171807 4.996733 2.114135 5.412487 6.022583 7.209310 6.724595 1.084029 7.544094 4.606487 3.928041 4.710528 3.084463 4.955224 6.078971 1.853346 0.000000 2.863751 2.866009 7.415680 6.148538 6.122850 5.292154 7.557056 6.191199 8.467851 6.183628 3.864219 8.342762 3.413597 3.413916 2.158525 2.158649 8.761859 1.081282 8.752284 9.408393 8.119300 8.761015 4.309453 4.309444 9.496187 8.573268 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:3.764,-2.406,.2591;3.0673,2.9528,-.2314;-2.9094,-1.0818,-.6446;-1.5312,1.108,1.7376;-1.0988,-1.8156,-1.7617;-.9204,-.2854,-.0149;-3.1998,-.131,.4246;-1.8076,.3423,.8422;-3.9031,-.8605,1.5615;-1.5937,-1.1338,-.9001;.4965,-.1082,-.0078;-3.9883,1.0396,-.11;1.01,1.1807,-.1179;1.3215,-1.2227,.1157;2.6952,-1.0171,.1141;2.3904,1.3351,-.0982;-4.2778,1.2413,-1.3908;3.256,.2519,.0114;-4.0808,-.1623,2.3809;-4.8605,-1.2441,1.2058;-3.2867,-1.687,1.9197;-4.3052,1.7346,.6614;.3499,2.0309,-.2184;.9009,-2.2142,.21;-4.8532,2.1087,-1.6939;-3.9601,.5553,-2.1678;4.3282,.3912,.0178; 0.5324123 0.2052797 0.1679813 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= 1.35D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.03D-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 -1.21215431e+00 3.99834321e-01 6.71943020e-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 0.009133974 -0.010981660 0.004329100 0.005880079 0.013110479 -0.004608525 -0.011960259 -0.010522396 -0.005522664 0.003131500 0.012011132 0.009571173 0.006517615 -0.011919011 -0.009966350 0.002831495 0.001057225 0.000285913 -0.005733322 0.008020331 0.005982760 -0.003526043 -0.003382378 -0.002198073 -0.002430208 -0.002238500 0.004731149 0.001498591 0.001591382 0.002124806 0.004919398 0.000781538 0.000340478 -0.002056902 0.003160665 0.000449657 -0.003445193 0.003840965 -0.002416908 -0.002314654 -0.004770914 0.002196463 -0.004639724 0.005625622 -0.002083301 -0.003249175 -0.006277638 0.002248030 -0.001557865 0.000677170 -0.004553975 0.005498531 0.000324798 -0.000178608 0.000576495 0.002107857 0.000382958 -0.000888836 -0.000693662 -0.001887706 0.001828966 -0.000949064 -0.000533201 0.000510869 0.000313484 0.001403822 -0.000553788 -0.000029417 0.000619625 -0.000732030 -0.000177810 -0.000509571 -0.001102824 0.001541320 -0.000821722 0.001466088 -0.002147013 0.000614884 0.000397221 -0.000074505 -0.000000212 0.013110479 0.004686178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1663.82740477166 -1663.82773046132 -0.000325689668 -1663.82772926597 0.000001195360 -1663.82773420616 -0.000004940194 -1663.82773447868 -0.000000272519 -1663.82773451869 -0.000000040013 -1663.82773452131 -0.000000002621 -1663.82773452151 -0.000000000196 -1663.82773452140 0.000000000105 -1663.82773452145 -0.000000000047 -1663.82773452157 -0.000000000119 -1663.82773452 11 1.658674297968e+03 -6.940565760603e+03 2.108117562188e+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) PT16184.200S 2023-01-13T05:32:48.000 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 0.362195 0.368581 -0.068350 -0.362429 -0.422343 0.426706 0.209721 -0.086377 -0.485206 0.352456 -1.777883 -0.013527 -0.263281 -0.270176 0.836659 0.942503 -0.412658 -1.051358 0.201810 0.190650 0.189049 0.187398 0.196562 0.197676 0.173354 0.166529 0.211735 -0.00000 -101.56842 -101.56834 -19.19877 -19.14419 -19.14086 -14.40401 -10.36391 -10.32191 -10.27681 -10.26043 -10.26042 -10.25418 -10.20814 -10.20660 -10.20654 -10.19207 -10.17593 -10.17530 -9.48297 -9.48290 -7.24761 -7.24753 -7.23784 -7.23776 -7.23741 -7.23733 -1.16104 -1.09137 -1.06742 -0.99240 -0.92255 -0.88779 -0.84632 -0.83523 -0.78054 -0.75913 -0.75820 -0.69896 -0.68241 -0.65263 -0.62351 -0.61677 -0.58832 -0.54763 -0.53498 -0.52346 -0.50972 -0.49808 -0.49010 -0.47133 -0.46701 -0.45932 -0.45502 -0.44508 -0.43675 -0.43033 -0.41870 -0.40803 -0.40154 -0.39913 -0.39612 -0.37775 -0.37096 -0.35162 -0.34069 -0.33624 -0.33243 -0.32908 -0.31799 -0.30812 -0.28106 -0.27195 -0.26625 -0.05550 -0.04209 -0.04168 -0.01403 -0.00969 0.00091 0.01331 0.01419 0.02322 0.02421 0.02900 0.03515 0.04032 0.04570 0.04690 0.05383 0.05834 0.06271 0.06636 0.07281 0.07462 0.07986 0.08543 0.09022 0.09521 0.09542 0.09883 0.10157 0.10674 0.10883 0.11675 0.11861 0.11903 0.12203 0.12867 0.13062 0.13252 0.13676 0.14393 0.14574 0.14822 0.15476 0.16366 0.16520 0.16997 0.17621 0.17847 0.18135 0.18567 0.18845 0.19251 0.19563 0.19874 0.20242 0.20417 0.20537 0.21207 0.21892 0.22071 0.22490 0.22961 0.23256 0.23436 0.23986 0.24320 0.24668 0.24936 0.25295 0.25530 0.26422 0.26601 0.26771 0.27387 0.27777 0.28163 0.28911 0.29113 0.29655 0.29940 0.30925 0.31174 0.31572 0.31603 0.32334 0.32531 0.33356 0.33945 0.34177 0.35145 0.35431 0.36115 0.36783 0.37233 0.37707 0.38873 0.40027 0.40837 0.41921 0.41940 0.43176 0.43816 0.44989 0.45564 0.46283 0.46562 0.46620 0.47971 0.48063 0.48969 0.50107 0.50424 0.52021 0.52218 0.53738 0.54282 0.55041 0.55773 0.56152 0.56967 0.58675 0.59465 0.59676 0.60578 0.61401 0.61603 0.63197 0.63422 0.64051 0.64356 0.65922 0.66314 0.67065 0.67368 0.68464 0.68839 0.69629 0.69986 0.70719 0.71015 0.71841 0.72681 0.73345 0.74385 0.75338 0.75809 0.77524 0.78500 0.79389 0.79654 0.82604 0.83643 0.83680 0.84731 0.85095 0.85264 0.85860 0.85988 0.86622 0.87032 0.88217 0.88738 0.89574 0.90284 0.92765 0.93492 0.94334 0.95097 0.95476 0.96305 0.97037 0.97846 1.00711 1.01645 1.02521 1.03045 1.04999 1.06907 1.08833 1.09032 1.09904 1.11273 1.12536 1.12668 1.14289 1.16252 1.16673 1.17082 1.18752 1.19598 1.20467 1.20932 1.23042 1.23861 1.25082 1.25600 1.26195 1.27490 1.29115 1.30310 1.31085 1.34288 1.36516 1.38547 1.39391 1.40556 1.41868 1.44922 1.46557 1.48769 1.49796 1.51031 1.51754 1.52644 1.54490 1.55174 1.56775 1.57651 1.57886 1.58316 1.60083 1.60475 1.60641 1.61576 1.62385 1.64694 1.66996 1.68452 1.69256 1.69928 1.72083 1.73335 1.74520 1.77165 1.78670 1.79492 1.80853 1.81763 1.82369 1.83574 1.85040 1.88612 1.90268 1.90816 1.92593 1.93931 1.95046 1.96249 1.97289 1.98054 1.98153 1.99800 2.02019 2.02942 2.03934 2.05634 2.08534 2.09791 2.12345 2.14151 2.15250 2.18177 2.19531 2.21327 2.23570 2.25637 2.25964 2.27695 2.27976 2.28675 2.30039 2.31771 2.34005 2.36920 2.40988 2.44317 2.44784 2.47629 2.50277 2.50976 2.51917 2.53881 2.54365 2.55821 2.57426 2.59172 2.60630 2.63020 2.63607 2.65167 2.65573 2.67325 2.69036 2.70275 2.71263 2.73099 2.75235 2.76250 2.77484 2.77691 2.78634 2.80239 2.81265 2.83539 2.84005 2.85088 2.85765 2.87440 2.89102 2.90270 2.90843 2.92422 2.93966 2.95930 2.99461 3.00698 3.03321 3.06563 3.06849 3.10308 3.12834 3.15095 3.16008 3.17528 3.21754 3.22578 3.26802 3.33855 3.34391 3.35388 3.37152 3.42990 3.47498 3.49267 3.51435 3.56038 3.56962 3.60801 3.61480 3.71721 3.75880 3.79025 3.81232 3.81908 3.83412 3.89863 3.96397 3.98311 4.00740 4.08146 4.10345 4.11720 4.13610 4.22736 4.30209 4.82010 4.83151 4.99505 5.06458 5.07900 5.09746 5.18275 5.26134 5.39658 5.69574 5.78537 5.91484 9.75897 9.78635 23.52196 23.72587 23.78570 23.84392 23.86192 23.88166 23.93364 23.96036 24.04771 24.05254 24.14177 24.27673 25.81779 25.82496 26.08554 26.17631 26.59624 26.60223 35.54435 49.91254 49.99062 50.05783 215.74802 215.78052 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 0.370115 0.378280 -0.079379 -0.359374 -0.419089 0.407098 0.219240 -0.103253 -0.478767 0.335624 -1.692826 -0.012978 -0.327286 -0.303839 0.853687 0.989821 -0.416238 -1.091540 0.203008 0.191770 0.190770 0.188371 0.198967 0.199983 0.175253 0.167591 0.214991 -0.00000 -1.28984178e+00 4.64183853e-01 6.51918129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2785 1.1798 1.6570 3.8582 -102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039 15.4761 -6.6502 -8.8259 -4.0236 -4.3816 -13.1039 -53.8128 1.3424 -0.2610 -14.7358 24.6752 17.1124 -7.6169 4.2233 10.4328 22.4401 -5486.2386 -1859.2943 -668.3953 -57.4508 -71.2271 -28.7379 -35.7994 5.6755 -36.2903 -1275.1659 -1038.3584 -454.6826 -48.4232 -8.6931 -8.2449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1663.8277345 3.271E-9 1.316E-5 11.45459,-9.2265561,-2.228034,-3.7815531,-2.5788408,-9.100607 C01 [X(C12H9Cl2N1O3)] -1.2855125 0.606025 0.5332419 0.000003693 0.000002020 -0.000013490 -0.000004176 0.000007629 0.000006672 -0.000013408 0.000022429 0.000035950 -0.000001225 -0.000022127 -0.000005511 -0.000010181 0.000023130 0.000005699 -0.000007755 -0.000000964 -0.000029455 0.000012793 -0.000056072 -0.000017254 -0.000009650 0.000021779 0.000023663 -0.000006124 -0.000007061 0.000006378 0.000041431 -0.000009460 -0.000018864 0.000009560 -0.000006046 0.000005078 -0.000005857 0.000020273 -0.000003101 -0.000002295 0.000007812 -0.000000200 0.000004190 -0.000001534 -0.000006076 -0.000008850 0.000012638 -0.000011695 -0.000003426 -0.000006357 0.000006062 -0.000009283 0.000004510 0.000003270 -0.000001194 0.000008100 -0.000004342 0.000004074 -0.000013104 0.000001081 0.000005476 -0.000008967 -0.000001436 0.000004258 -0.000011053 -0.000005231 0.000003102 -0.000006099 0.000013829 -0.000003644 0.000003304 0.000007033 0.000002481 -0.000000651 -0.000011348 -0.000002116 0.000003127 0.000010809 -0.000001185 0.000007244 0.000006628 -0.000000688 0.000005501 -0.000004149 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; Gaussian 16 GINC-GANDULLAS APULGAR Optimization vinclozolin CONF1 water 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; Optimization vinclozolin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 1.7585 1.7587 1.46 1.3413 1.2101 1.2051 1.3842 1.3988 1.4279 1.5285 1.523 1.5092 1.0911 1.091 1.0915 1.3918 1.3921 1.3285 1.0856 1.3892 1.081 1.3891 1.0811 1.3912 1.3909 1.0841 1.084 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 111.0874 110.9996 125.2201 123.7798 102.7445 109.0594 110.4616 111.4036 109.4226 113.2468 126.7768 127.3085 105.9147 109.2241 109.2876 110.2997 109.0812 109.2719 109.6557 124.121 109.1564 126.7225 118.7245 119.2821 121.9924 124.9688 113.4106 121.6186 117.9312 120.6965 121.372 117.8714 120.7565 121.3721 118.9512 118.7901 122.2571 118.9243 118.8678 122.2053 120.4407 122.079 117.4794 117.7351 121.1163 121.1485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -3.0775 -121.3714 113.5561 -177.999 2.1258 178.1573 -1.8309 -1.576 178.4357 -0.0924 -179.9635 179.6456 -0.2256 -54.9231 124.7227 125.3763 -54.9778 -177.1141 2.8741 -60.4826 119.5056 65.5126 -114.4992 177.4536 -63.2826 57.3424 64.741 -175.9952 -55.3701 -59.1146 60.1492 -179.2257 -5.5396 174.9769 106.8703 -72.6132 -128.1971 52.3194 179.4803 -0.7048 -0.1555 179.6594 179.7643 -0.2619 -0.6019 179.3719 179.8382 0.1903 -0.7184 179.6337 -179.8464 0.737 0.34 -179.0765 -179.642 0.8298 0.3843 -179.1439 -179.8138 0.1118 -0.2849 179.6408 -179.941 0.1334 -0.5242 179.5502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00296 0.00470 0.00525 0.00642 0.01347 0.01643 0.01727 0.01799 0.01806 0.02155 0.02326 0.02482 0.02578 0.02950 0.03002 0.03098 0.03191 0.04144 0.04282 0.04452 0.04504 0.06177 0.06360 0.07684 0.10170 0.10366 0.11351 0.11927 0.12010 0.12090 0.12531 0.13066 0.14928 0.15427 0.15589 0.15779 0.16384 0.17983 0.18106 0.18321 0.18734 0.20359 0.20652 0.20977 0.22141 0.22648 0.24099 0.25263 0.25610 0.27067 0.29154 0.30529 0.32622 0.33903 0.34057 0.34159 0.34679 0.35496 0.35630 0.35867 0.36189 0.36338 0.36577 0.36621 0.36831 0.39953 0.42412 0.43950 0.46879 0.46974 0.51137 0.62989 0.81085 0.84417 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00044022 0.00000014 0.00000009 0.00000002 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 3.32307 3.32341 2.75899 2.53472 2.28678 2.27725 2.61567 2.64331 2.69843 2.88853 2.87799 2.85201 2.06190 2.06164 2.06260 2.63013 2.63069 2.51043 2.05153 2.62512 2.04287 2.62497 2.04292 2.62892 2.62848 2.04863 2.04852 2.04333 1.93884 1.93731 2.18550 2.16036 1.79323 1.90345 1.92792 1.94436 1.90978 1.97653 2.21267 2.22195 1.84856 1.90632 1.90743 1.92509 1.90383 1.90715 1.91385 2.16632 1.90514 2.21172 2.07213 2.08186 2.12917 2.18112 1.97939 2.12265 2.05829 2.10655 2.11834 2.05724 2.10760 2.11834 2.07609 2.07328 2.13379 2.07562 2.07463 2.13289 2.10209 2.13068 2.05040 2.05487 2.11388 2.11444 -0.05371 -2.11833 1.98193 -3.10667 0.03710 3.10943 -0.03196 -0.02751 3.11429 -0.00161 -3.14096 3.13541 -0.00394 -0.95859 2.17682 2.18823 -0.95954 -3.09122 0.05016 -1.05562 2.08577 1.14341 -1.99839 3.09715 -1.10449 1.00081 1.12994 -3.07170 -0.96639 -1.03174 1.04980 -3.12808 -0.09668 3.05392 1.86524 -1.26734 -2.23746 0.91315 3.13252 -0.01230 -0.00271 3.13565 3.13748 -0.00457 -0.01050 3.13063 3.13877 0.00332 -0.01254 3.13520 -3.13891 0.01286 0.00593 -3.12548 -3.13535 0.01448 0.00671 -3.12665 -3.13834 0.00195 -0.00497 3.13532 -3.14056 0.00233 -0.00915 3.13374 0.00000 -0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00022 0.00011 -0.00004 -0.00004 0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00010 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00005 0.00012 0.00007 -0.00021 -0.00006 -0.00002 0.00007 -0.00005 -0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00007 -0.00005 0.00003 0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00000 0.00002 -0.00045 -0.00057 -0.00062 0.00017 0.00020 -0.00035 -0.00044 0.00044 0.00034 0.00017 0.00020 -0.00060 -0.00057 -0.00015 -0.00019 0.00073 0.00069 0.00043 0.00053 0.00054 0.00064 0.00036 0.00045 -0.00004 -0.00002 -0.00004 -0.00015 -0.00013 -0.00016 0.00012 0.00014 0.00011 0.00070 0.00067 0.00070 0.00067 0.00059 0.00056 -0.00006 -0.00003 -0.00001 0.00002 0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00007 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00022 0.00011 -0.00004 -0.00004 0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00010 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00005 0.00012 0.00007 -0.00021 -0.00006 -0.00002 0.00007 -0.00005 -0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00007 -0.00005 0.00003 0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00000 0.00002 -0.00045 -0.00057 -0.00062 0.00017 0.00020 -0.00035 -0.00044 0.00044 0.00034 0.00017 0.00020 -0.00060 -0.00057 -0.00015 -0.00019 0.00073 0.00069 0.00043 0.00053 0.00054 0.00064 0.00036 0.00045 -0.00004 -0.00002 -0.00004 -0.00015 -0.00013 -0.00016 0.00012 0.00014 0.00011 0.00070 0.00067 0.00070 0.00067 0.00059 0.00056 -0.00006 -0.00003 -0.00001 0.00002 0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00007 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.32309 3.32341 2.75877 2.53483 2.28675 2.27721 2.61574 2.64324 2.69842 2.88852 2.87799 2.85211 2.06188 2.06164 2.06260 2.63013 2.63069 2.51042 2.05153 2.62511 2.04286 2.62495 2.04292 2.62892 2.62846 2.04862 2.04851 2.04332 1.93886 1.93731 2.18547 2.16039 1.79327 1.90350 1.92804 1.94443 1.90958 1.97647 2.21265 2.22202 1.84851 1.90632 1.90741 1.92507 1.90385 1.90717 1.91386 2.16629 1.90510 2.21179 2.07208 2.08190 2.12919 2.18112 1.97931 2.12272 2.05827 2.10654 2.11836 2.05722 2.10762 2.11835 2.07608 2.07326 2.13382 2.07561 2.07463 2.13290 2.10212 2.13063 2.05042 2.05485 2.11388 2.11446 -0.05416 -2.11890 1.98131 -3.10649 0.03731 3.10909 -0.03240 -0.02707 3.11463 -0.00144 -3.14075 3.13481 -0.00451 -0.95874 2.17663 2.18896 -0.95885 -3.09080 0.05069 -1.05508 2.08640 1.14377 -1.99793 3.09711 -1.10451 1.00077 1.12980 -3.07183 -0.96655 -1.03162 1.04994 -3.12797 -0.09598 3.05460 1.86594 -1.26667 -2.23687 0.91370 3.13247 -0.01233 -0.00273 3.13566 3.13753 -0.00452 -0.01049 3.13064 3.13876 0.00325 -0.01252 3.13516 -3.13890 0.01287 0.00591 -3.12549 -3.13536 0.01448 0.00669 -3.12665 -3.13833 0.00197 -0.00497 3.13533 -3.14056 0.00232 -0.00915 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001821 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.845551e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 484 A 466 A 466 754 484 73 73 1509.9630821087 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 -0.0301038784 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.426172 0.000000 6.863310 7.222886 0.000000 6.524875 5.331634 3.517036 0.000000 5.298951 6.514293 2.250492 4.580319 0.000000 5.149313 5.141481 2.233174 2.320750 2.329076 0.000000 7.327866 7.015432 1.459994 2.458268 3.468709 2.326507 0.000000 6.239902 5.633175 2.335095 1.210114 3.455332 1.384154 1.528547 0.000000 7.929014 8.145086 2.429647 3.087406 4.451926 3.422304 1.522967 2.520906 0.000000 5.627344 6.234767 1.341317 3.462176 1.205069 1.398782 2.310818 2.293499 3.386317 0.000000 4.003455 4.003619 3.599129 2.938949 2.921655 1.427950 3.721570 2.496937 4.731308 2.493339 0.000000 8.491571 7.311423 2.439236 3.074993 4.385111 3.343185 1.509217 2.479605 2.532105 3.328938 4.630499 0.000000 4.537792 2.717695 4.556094 3.147325 4.015815 2.426205 4.442608 3.092536 5.578997 3.570392 1.391805 5.000280 0.000000 2.717838 4.539108 4.301013 4.025006 3.119939 2.433423 4.661460 3.573292 5.433016 3.088365 1.392103 5.776063 2.434771 0.000000 1.758493 4.002282 5.656192 5.001486 4.307113 3.691190 5.969352 4.759634 6.757041 4.408776 2.382324 6.996454 2.779302 1.389072 0.000000 4.001346 1.758670 5.850464 4.335953 4.986834 3.687042 5.802804 4.415144 6.869004 4.755127 2.382887 6.385541 1.389154 2.780439 2.381406 0.000000 8.983043 7.630438 2.797454 4.165074 4.425828 3.936509 2.518081 3.449101 3.643331 3.617473 5.150484 1.328463 5.439125 6.300211 7.482540 6.792916 0.000000 2.717348 2.718384 6.342034 5.160412 5.136390 4.210873 6.480290 5.132121 7.408954 5.125445 2.782938 7.288004 2.433930 2.434669 1.391166 1.390933 7.726741 0.000000 8.430751 8.223347 3.372119 2.920286 5.365314 3.967753 2.145748 2.790931 1.091108 4.230135 5.163411 2.767244 5.827835 5.953170 7.196107 7.089741 4.029177 7.721043 0.000000 8.753736 9.084566 2.693866 4.110884 4.825211 4.234781 2.146459 3.459567 1.090975 3.888264 5.608959 2.776192 6.487993 6.277368 7.637560 7.805618 3.641285 8.339151 1.777365 0.000000 7.279214 8.156481 2.661653 3.305604 4.284399 3.362487 2.159666 2.732468 1.091482 3.335164 4.529959 3.470768 5.553091 4.970428 6.284303 6.740487 4.529508 7.085715 1.779883 1.783995 0.000000 9.078481 7.525639 3.403784 3.040679 5.362479 3.999362 2.181346 2.865163 2.776032 4.244765 5.186562 1.085622 5.400493 6.379904 7.541751 6.750375 2.110825 7.732570 2.570026 3.078509 3.785207 0.000000 5.618775 2.869496 4.527063 2.866430 4.390496 2.649688 4.205698 2.938002 5.442160 3.775968 2.154513 4.451415 1.081038 3.412028 3.860290 2.159159 4.838779 3.415104 5.585551 6.316878 5.623150 4.746845 0.000000 2.869932 5.620115 4.065886 4.391518 2.836446 2.662256 4.604493 3.777715 5.170795 2.936412 2.155435 5.881632 3.412404 1.081069 2.159112 3.861455 6.428175 3.415721 5.808626 5.926719 4.553767 6.549799 4.302094 0.000000 9.922289 8.098465 3.880440 4.879658 5.431352 4.900756 3.498187 4.339030 4.507300 4.665590 6.031267 2.097468 6.141742 7.245618 8.367678 7.457429 1.084087 8.491982 4.728324 4.432713 5.469782 2.446912 5.408815 7.444514 0.000000 8.620999 7.673487 2.470652 4.632140 3.738114 3.818642 2.787383 3.706608 3.989386 3.171807 4.996733 2.114135 5.412487 6.022583 7.209310 6.724595 1.084029 7.544094 4.606487 3.928041 4.710528 3.084463 4.955224 6.078971 1.853346 0.000000 2.863751 2.866009 7.415680 6.148538 6.122850 5.292154 7.557056 6.191199 8.467851 6.183628 3.864219 8.342762 3.413597 3.413916 2.158525 2.158649 8.761859 1.081282 8.752284 9.408393 8.119300 8.761015 4.309453 4.309444 9.496187 8.573268 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:3.764,-2.406,.2591;3.0673,2.9528,-.2314;-2.9094,-1.0818,-.6446;-1.5312,1.108,1.7376;-1.0988,-1.8156,-1.7617;-.9204,-.2854,-.0149;-3.1998,-.131,.4246;-1.8076,.3423,.8422;-3.9031,-.8605,1.5615;-1.5937,-1.1338,-.9001;.4965,-.1082,-.0078;-3.9883,1.0396,-.11;1.01,1.1807,-.1179;1.3215,-1.2227,.1157;2.6952,-1.0171,.1141;2.3904,1.3351,-.0982;-4.2778,1.2413,-1.3908;3.256,.2519,.0114;-4.0808,-.1623,2.3809;-4.8605,-1.2441,1.2058;-3.2867,-1.687,1.9197;-4.3052,1.7346,.6614;.3499,2.0309,-.2184;.9009,-2.2142,.21;-4.8532,2.1087,-1.6939;-3.9601,.5553,-2.1678;4.3282,.3912,.0178; 0.5324123 0.2052797 0.1679813 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= 1.35D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.03D-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 -1663.82773452155 -1663.82773452 1 1.658674298865e+03 -6.940565760200e+03 2.108117560888e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 1.98D+02 6.33D+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= 3.22D+01 1.27D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 2.83D-01 7.18D-02. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 1.54D-03 4.01D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 6.58D-06 2.65D-04. 75 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 1.59D-08 1.06D-05. 40 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 2.67D-11 3.86D-07. 4 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 3.96D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.194 -10.877 272.443 0.560 8.783 204.820 287.662 -10.274 295.247 0.853 11.698 220.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12582S 2023-01-13T05:59:06.000 -101.56842 -101.56834 -19.19877 -19.14419 -19.14086 -14.40401 -10.36391 -10.32191 -10.27681 -10.26043 -10.26042 -10.25418 -10.20814 -10.20660 -10.20654 -10.19207 -10.17593 -10.17530 -9.48297 -9.48290 -7.24761 -7.24753 -7.23784 -7.23776 -7.23741 -7.23733 -1.16104 -1.09137 -1.06742 -0.99240 -0.92255 -0.88779 -0.84632 -0.83523 -0.78054 -0.75913 -0.75820 -0.69896 -0.68241 -0.65263 -0.62351 -0.61677 -0.58832 -0.54763 -0.53498 -0.52346 -0.50972 -0.49808 -0.49010 -0.47133 -0.46701 -0.45932 -0.45502 -0.44508 -0.43675 -0.43033 -0.41870 -0.40803 -0.40154 -0.39913 -0.39612 -0.37775 -0.37096 -0.35162 -0.34069 -0.33624 -0.33243 -0.32908 -0.31799 -0.30812 -0.28106 -0.27195 -0.26625 -0.05550 -0.04209 -0.04168 -0.01403 -0.00969 0.00091 0.01331 0.01419 0.02322 0.02421 0.02900 0.03515 0.04032 0.04570 0.04690 0.05383 0.05834 0.06271 0.06636 0.07281 0.07462 0.07986 0.08543 0.09022 0.09521 0.09542 0.09883 0.10157 0.10674 0.10883 0.11675 0.11861 0.11903 0.12203 0.12867 0.13062 0.13252 0.13676 0.14393 0.14574 0.14822 0.15476 0.16366 0.16520 0.16997 0.17621 0.17847 0.18135 0.18567 0.18845 0.19251 0.19563 0.19874 0.20242 0.20417 0.20537 0.21207 0.21892 0.22071 0.22490 0.22961 0.23256 0.23436 0.23986 0.24320 0.24668 0.24936 0.25295 0.25530 0.26422 0.26601 0.26771 0.27387 0.27777 0.28163 0.28911 0.29113 0.29655 0.29940 0.30925 0.31174 0.31572 0.31603 0.32334 0.32531 0.33356 0.33945 0.34177 0.35145 0.35431 0.36115 0.36783 0.37233 0.37707 0.38873 0.40027 0.40837 0.41921 0.41940 0.43176 0.43816 0.44989 0.45564 0.46283 0.46562 0.46620 0.47971 0.48063 0.48969 0.50107 0.50424 0.52021 0.52218 0.53738 0.54282 0.55041 0.55773 0.56152 0.56967 0.58675 0.59465 0.59676 0.60578 0.61401 0.61603 0.63197 0.63422 0.64051 0.64356 0.65922 0.66314 0.67065 0.67368 0.68464 0.68839 0.69629 0.69986 0.70719 0.71015 0.71841 0.72681 0.73345 0.74385 0.75338 0.75809 0.77524 0.78500 0.79389 0.79654 0.82604 0.83643 0.83680 0.84731 0.85095 0.85264 0.85860 0.85988 0.86622 0.87032 0.88217 0.88738 0.89574 0.90284 0.92765 0.93492 0.94334 0.95097 0.95476 0.96305 0.97037 0.97846 1.00711 1.01645 1.02521 1.03045 1.04999 1.06907 1.08833 1.09032 1.09904 1.11273 1.12536 1.12668 1.14289 1.16252 1.16673 1.17082 1.18752 1.19598 1.20467 1.20932 1.23042 1.23861 1.25082 1.25600 1.26195 1.27490 1.29115 1.30310 1.31085 1.34288 1.36516 1.38547 1.39391 1.40556 1.41868 1.44922 1.46557 1.48769 1.49796 1.51031 1.51754 1.52644 1.54490 1.55174 1.56775 1.57651 1.57886 1.58316 1.60083 1.60475 1.60641 1.61576 1.62385 1.64694 1.66996 1.68452 1.69256 1.69928 1.72083 1.73335 1.74520 1.77165 1.78670 1.79492 1.80853 1.81763 1.82369 1.83574 1.85040 1.88612 1.90268 1.90816 1.92593 1.93931 1.95046 1.96249 1.97289 1.98054 1.98153 1.99800 2.02019 2.02942 2.03934 2.05634 2.08534 2.09791 2.12345 2.14151 2.15250 2.18177 2.19531 2.21327 2.23570 2.25637 2.25964 2.27695 2.27976 2.28675 2.30039 2.31771 2.34005 2.36920 2.40988 2.44317 2.44784 2.47629 2.50277 2.50976 2.51917 2.53881 2.54365 2.55821 2.57426 2.59172 2.60630 2.63020 2.63607 2.65167 2.65573 2.67325 2.69036 2.70275 2.71263 2.73099 2.75235 2.76250 2.77484 2.77691 2.78634 2.80239 2.81265 2.83539 2.84005 2.85088 2.85765 2.87440 2.89102 2.90270 2.90843 2.92422 2.93966 2.95930 2.99461 3.00698 3.03321 3.06563 3.06849 3.10308 3.12834 3.15095 3.16008 3.17528 3.21754 3.22578 3.26802 3.33855 3.34391 3.35388 3.37152 3.42990 3.47498 3.49267 3.51435 3.56038 3.56962 3.60801 3.61480 3.71721 3.75880 3.79025 3.81232 3.81908 3.83412 3.89863 3.96397 3.98311 4.00740 4.08146 4.10345 4.11720 4.13610 4.22736 4.30209 4.82010 4.83151 4.99505 5.06458 5.07900 5.09746 5.18275 5.26134 5.39658 5.69574 5.78537 5.91484 9.75897 9.78635 23.52196 23.72587 23.78570 23.84392 23.86192 23.88166 23.93364 23.96036 24.04772 24.05254 24.14177 24.27673 25.81779 25.82496 26.08554 26.17631 26.59624 26.60223 35.54435 49.91254 49.99062 50.05783 215.74802 215.78052 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 0.370115 0.378280 -0.079379 -0.359374 -0.419089 0.407098 0.219240 -0.103253 -0.478767 0.335624 -1.692826 -0.012978 -0.327286 -0.303839 0.853687 0.989821 -0.416238 -1.091540 0.203008 0.191770 0.190770 0.188371 0.198967 0.199983 0.175253 0.167591 0.214991 -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 0.370115 0.378280 -0.079379 -0.359374 -0.419089 0.407098 0.219240 -0.103253 0.106781 0.335624 -1.692826 0.175393 -0.128319 -0.103856 0.853687 0.989821 -0.073393 -0.876549 0.00000 -1.28984132e+00 4.64183785e-01 6.51918152e-01 2.83193747e+02 -1.08771420e+01 2.72442658e+02 5.60481447e-01 8.78285086e+00 2.04819500e+02 -5.1010 0.0006 0.0012 0.0018 5.4113 13.0475 25.1599 33.1426 65.8233 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 25.0914 33.0609 65.8227 79.9407 90.4473 126.0852 165.1285 168.8280 204.4477 206.5036 240.5327 247.9083 261.6211 266.9985 291.6643 304.7704 383.9391 400.5285 433.3728 444.8901 496.7448 528.3229 539.1276 572.3696 599.7679 639.4470 644.9351 683.1334 733.8382 747.9209 761.2263 784.7774 795.5582 877.9845 886.0937 896.2599 902.7711 951.2749 974.3409 977.7322 1013.5093 1020.5823 1035.9632 1059.5963 1132.1544 1135.4122 1138.8024 1168.8508 1200.3752 1232.1774 1249.1518 1284.6519 1313.9258 1336.4498 1394.9091 1407.9157 1433.0155 1458.9677 1468.9548 1471.7590 1475.9680 1607.7725 1623.6081 1692.9020 1714.3689 1804.8083 3048.1043 3129.2698 3133.6434 3142.4332 3171.5499 3220.7359 3221.8994 3222.6006 3232.2161 7.8577 5.1509 9.2817 3.6854 4.9563 9.4582 9.3570 12.1349 3.7425 4.3611 1.3101 2.5915 3.4286 4.4674 4.4725 7.4963 4.0810 13.3207 9.2110 4.9930 5.2647 3.9353 5.0664 5.0455 5.2919 3.8725 4.1014 2.3241 4.0475 8.2169 7.1077 6.4278 10.3665 2.4783 1.9940 1.3815 1.4414 3.0031 1.3611 2.4892 5.7273 1.1607 1.4179 4.8702 2.6386 1.9368 2.1711 4.8971 3.0709 4.5648 4.1819 1.8320 1.2658 2.5789 2.4450 1.6815 1.2012 2.7504 1.0586 3.7021 1.0856 7.0186 6.2734 4.9772 12.8628 12.7016 1.0336 1.1051 1.1040 1.0590 1.0937 1.0942 1.0938 1.0946 1.1168 0.0029 0.0033 0.0237 0.0139 0.0239 0.0886 0.1503 0.2038 0.0922 0.1096 0.0447 0.0938 0.1383 0.1876 0.2242 0.4102 0.3544 1.2591 1.0193 0.5823 0.7654 0.6472 0.8676 0.9739 1.1216 0.9329 1.0051 0.6390 1.2842 2.7081 2.4266 2.3324 3.8657 1.1256 0.9224 0.6538 0.6921 1.6011 0.7613 1.4020 3.4662 0.7123 0.8966 3.2216 1.9926 1.4711 1.6589 3.9419 2.6070 4.0834 3.8446 1.7814 1.2876 2.7138 2.8030 1.9638 1.4534 3.4494 1.3458 4.7247 1.3934 10.6893 9.7435 8.4042 22.2739 24.3766 5.6581 6.3757 6.3874 6.1612 6.4819 6.6871 6.6896 6.6978 6.8741 0.3361 1.2976 0.8556 0.0880 0.9685 9.9823 0.4365 0.4590 5.0498 1.5146 0.8567 0.2449 2.6466 1.4932 19.7606 1.8438 2.9514 20.4128 17.0930 5.0926 1.8444 9.7982 0.2149 4.2829 21.0237 10.8565 62.5313 38.7519 19.2484 106.4472 21.3764 2.2382 182.6288 65.0988 23.2169 2.0027 2.5237 71.6562 90.8631 12.6370 0.1680 31.6141 42.6273 55.8528 47.5779 7.8169 108.9386 222.2942 243.6357 446.6846 41.7279 9.1410 10.9821 0.2456 300.6416 209.7806 22.7515 75.2484 11.9916 243.3799 17.1405 170.6967 133.5457 25.7700 2139.9785 96.2319 11.1676 16.3297 8.8439 3.5606 2.3810 6.6657 7.1337 5.3103 3.1058 -0.00 0.02 0.20 -0.00 -0.02 -0.19 -0.00 0.09 -0.12 0.01 -0.19 0.14 0.01 0.18 -0.17 -0.00 -0.01 -0.01 0.00 -0.05 -0.00 0.00 -0.10 0.05 0.01 -0.20 -0.10 0.00 0.09 -0.11 -0.00 -0.00 -0.00 -0.01 0.02 0.15 -0.00 -0.01 -0.07 -0.00 0.00 0.07 -0.00 0.00 0.08 -0.00 -0.01 -0.08 0.00 0.19 0.18 -0.00 -0.00 0.00 0.01 -0.31 -0.00 0.01 -0.16 -0.14 0.02 -0.25 -0.21 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0.0216772 0.0016582 0.0143777 0.1996283 283.0733456|-10.546876|273.0176446|2.8376524|-6.837694|204.364915 0.000003692 0.000002014 -0.000013488 -0.000004179 0.000007635 0.000006670 -0.000013418 0.000022430 0.000035950 -0.000001222 -0.000022121 -0.000005507 -0.000010184 0.000023133 0.000005701 -0.000007756 -0.000000957 -0.000029452 0.000012788 -0.000056061 -0.000017239 -0.000009662 0.000021767 0.000023654 -0.000006122 -0.000007062 0.000006376 0.000041451 -0.000009475 -0.000018875 0.000009553 -0.000006048 0.000005079 -0.000005851 0.000020273 -0.000003099 -0.000002275 0.000007822 -0.000000204 0.000004208 -0.000001544 -0.000006074 -0.000008855 0.000012666 -0.000011702 -0.000003424 -0.000006386 0.000006073 -0.000009283 0.000004509 0.000003270 -0.000001204 0.000008104 -0.000004344 0.000004074 -0.000013105 0.000001080 0.000005478 -0.000008967 -0.000001435 0.000004257 -0.000011052 -0.000005232 0.000003102 -0.000006100 0.000013828 -0.000003649 0.000003307 0.000007031 0.000002478 -0.000000654 -0.000011347 -0.000002118 0.000003128 0.000010808 -0.000001185 0.000007243 0.000006627 -0.000000695 0.000005500 -0.000004149 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction vinclozolin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 1509.9630821087 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 -0.0301038784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426172 0.000000 6.863310 7.222886 0.000000 6.524875 5.331634 3.517036 0.000000 5.298951 6.514293 2.250492 4.580319 0.000000 5.149313 5.141481 2.233174 2.320750 2.329076 0.000000 7.327866 7.015432 1.459994 2.458268 3.468709 2.326507 0.000000 6.239902 5.633175 2.335095 1.210114 3.455332 1.384154 1.528547 0.000000 7.929014 8.145086 2.429647 3.087406 4.451926 3.422304 1.522967 2.520906 0.000000 5.627344 6.234767 1.341317 3.462176 1.205069 1.398782 2.310818 2.293499 3.386317 0.000000 4.003455 4.003619 3.599129 2.938949 2.921655 1.427950 3.721570 2.496937 4.731308 2.493339 0.000000 8.491571 7.311423 2.439236 3.074993 4.385111 3.343185 1.509217 2.479605 2.532105 3.328938 4.630499 0.000000 4.537792 2.717695 4.556094 3.147325 4.015815 2.426205 4.442608 3.092536 5.578997 3.570392 1.391805 5.000280 0.000000 2.717838 4.539108 4.301013 4.025006 3.119939 2.433423 4.661460 3.573292 5.433016 3.088365 1.392103 5.776063 2.434771 0.000000 1.758493 4.002282 5.656192 5.001486 4.307113 3.691190 5.969352 4.759634 6.757041 4.408776 2.382324 6.996454 2.779302 1.389072 0.000000 4.001346 1.758670 5.850464 4.335953 4.986834 3.687042 5.802804 4.415144 6.869004 4.755127 2.382887 6.385541 1.389154 2.780439 2.381406 0.000000 8.983043 7.630438 2.797454 4.165074 4.425828 3.936509 2.518081 3.449101 3.643331 3.617473 5.150484 1.328463 5.439125 6.300211 7.482540 6.792916 0.000000 2.717348 2.718384 6.342034 5.160412 5.136390 4.210873 6.480290 5.132121 7.408954 5.125445 2.782938 7.288004 2.433930 2.434669 1.391166 1.390933 7.726741 0.000000 8.430751 8.223347 3.372119 2.920286 5.365314 3.967753 2.145748 2.790931 1.091108 4.230135 5.163411 2.767244 5.827835 5.953170 7.196107 7.089741 4.029177 7.721043 0.000000 8.753736 9.084566 2.693866 4.110884 4.825211 4.234781 2.146459 3.459567 1.090975 3.888264 5.608959 2.776192 6.487993 6.277368 7.637560 7.805618 3.641285 8.339151 1.777365 0.000000 7.279214 8.156481 2.661653 3.305604 4.284399 3.362487 2.159666 2.732468 1.091482 3.335164 4.529959 3.470768 5.553091 4.970428 6.284303 6.740487 4.529508 7.085715 1.779883 1.783995 0.000000 9.078481 7.525639 3.403784 3.040679 5.362479 3.999362 2.181346 2.865163 2.776032 4.244765 5.186562 1.085622 5.400493 6.379904 7.541751 6.750375 2.110825 7.732570 2.570026 3.078509 3.785207 0.000000 5.618775 2.869496 4.527063 2.866430 4.390496 2.649688 4.205698 2.938002 5.442160 3.775968 2.154513 4.451415 1.081038 3.412028 3.860290 2.159159 4.838779 3.415104 5.585551 6.316878 5.623150 4.746845 0.000000 2.869932 5.620115 4.065886 4.391518 2.836446 2.662256 4.604493 3.777715 5.170795 2.936412 2.155435 5.881632 3.412404 1.081069 2.159112 3.861455 6.428175 3.415721 5.808626 5.926719 4.553767 6.549799 4.302094 0.000000 9.922289 8.098465 3.880440 4.879658 5.431352 4.900756 3.498187 4.339030 4.507300 4.665590 6.031267 2.097468 6.141742 7.245618 8.367678 7.457429 1.084087 8.491982 4.728324 4.432713 5.469782 2.446912 5.408815 7.444514 0.000000 8.620999 7.673487 2.470652 4.632140 3.738114 3.818642 2.787383 3.706608 3.989386 3.171807 4.996733 2.114135 5.412487 6.022583 7.209310 6.724595 1.084029 7.544094 4.606487 3.928041 4.710528 3.084463 4.955224 6.078971 1.853346 0.000000 2.863751 2.866009 7.415680 6.148538 6.122850 5.292154 7.557056 6.191199 8.467851 6.183628 3.864219 8.342762 3.413597 3.413916 2.158525 2.158649 8.761859 1.081282 8.752284 9.408393 8.119300 8.761015 4.309453 4.309444 9.496187 8.573268 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:3.764,-2.406,.2591;3.0673,2.9528,-.2314;-2.9094,-1.0818,-.6446;-1.5312,1.108,1.7376;-1.0988,-1.8156,-1.7617;-.9204,-.2854,-.0149;-3.1998,-.131,.4246;-1.8076,.3423,.8422;-3.9031,-.8605,1.5615;-1.5937,-1.1338,-.9001;.4965,-.1082,-.0078;-3.9883,1.0396,-.11;1.01,1.1807,-.1179;1.3215,-1.2227,.1157;2.6952,-1.0171,.1141;2.3904,1.3351,-.0982;-4.2778,1.2413,-1.3908;3.256,.2519,.0114;-4.0808,-.1623,2.3809;-4.8605,-1.2441,1.2058;-3.2867,-1.687,1.9197;-4.3052,1.7346,.6614;.3499,2.0309,-.2184;.9009,-2.2142,.21;-4.8532,2.1087,-1.6939;-3.9601,.5553,-2.1678;4.3282,.3912,.0178; 0.5324123 0.2052797 0.1679813 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= 1.35D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.03D-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 -1663.82773452151 -1663.82773452 1 1.658674297845e+03 -6.940565760306e+03 2.108117562014e+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. PT160.800S 2023-01-13T05:59:27.000 -101.56842 -101.56834 -19.19877 -19.14419 -19.14086 -14.40401 -10.36391 -10.32191 -10.27681 -10.26043 -10.26042 -10.25418 -10.20814 -10.20660 -10.20654 -10.19207 -10.17593 -10.17530 -9.48297 -9.48290 -7.24761 -7.24753 -7.23784 -7.23776 -7.23741 -7.23733 -1.16104 -1.09137 -1.06742 -0.99240 -0.92255 -0.88779 -0.84632 -0.83523 -0.78054 -0.75913 -0.75820 -0.69896 -0.68241 -0.65263 -0.62351 -0.61677 -0.58832 -0.54763 -0.53498 -0.52346 -0.50972 -0.49808 -0.49010 -0.47133 -0.46701 -0.45932 -0.45502 -0.44508 -0.43675 -0.43033 -0.41870 -0.40803 -0.40154 -0.39913 -0.39612 -0.37775 -0.37096 -0.35162 -0.34069 -0.33624 -0.33243 -0.32908 -0.31799 -0.30812 -0.28106 -0.27195 -0.26625 -0.05550 -0.04209 -0.04168 -0.01403 -0.00969 0.00091 0.01331 0.01419 0.02322 0.02421 0.02900 0.03515 0.04032 0.04570 0.04690 0.05383 0.05834 0.06271 0.06636 0.07281 0.07462 0.07986 0.08543 0.09022 0.09521 0.09542 0.09883 0.10157 0.10674 0.10883 0.11675 0.11861 0.11903 0.12203 0.12867 0.13062 0.13252 0.13676 0.14393 0.14574 0.14822 0.15476 0.16366 0.16520 0.16997 0.17621 0.17847 0.18135 0.18567 0.18845 0.19251 0.19563 0.19874 0.20242 0.20417 0.20537 0.21207 0.21892 0.22071 0.22490 0.22961 0.23256 0.23436 0.23986 0.24320 0.24668 0.24936 0.25295 0.25530 0.26422 0.26601 0.26771 0.27387 0.27777 0.28163 0.28911 0.29113 0.29655 0.29940 0.30925 0.31174 0.31572 0.31603 0.32334 0.32531 0.33356 0.33945 0.34177 0.35145 0.35431 0.36115 0.36783 0.37233 0.37707 0.38873 0.40027 0.40837 0.41921 0.41940 0.43176 0.43816 0.44989 0.45564 0.46283 0.46562 0.46620 0.47971 0.48063 0.48969 0.50107 0.50424 0.52021 0.52218 0.53738 0.54282 0.55041 0.55773 0.56152 0.56967 0.58675 0.59465 0.59676 0.60578 0.61401 0.61603 0.63197 0.63422 0.64051 0.64356 0.65922 0.66314 0.67065 0.67368 0.68464 0.68839 0.69629 0.69986 0.70719 0.71015 0.71841 0.72681 0.73345 0.74385 0.75338 0.75809 0.77524 0.78500 0.79389 0.79654 0.82604 0.83643 0.83680 0.84731 0.85095 0.85264 0.85860 0.85988 0.86622 0.87032 0.88217 0.88738 0.89574 0.90284 0.92765 0.93492 0.94334 0.95097 0.95476 0.96305 0.97037 0.97846 1.00711 1.01645 1.02521 1.03045 1.04999 1.06907 1.08833 1.09032 1.09904 1.11273 1.12536 1.12668 1.14289 1.16252 1.16673 1.17082 1.18752 1.19598 1.20467 1.20932 1.23042 1.23861 1.25082 1.25600 1.26195 1.27490 1.29115 1.30310 1.31085 1.34288 1.36516 1.38547 1.39391 1.40556 1.41868 1.44922 1.46557 1.48769 1.49796 1.51031 1.51754 1.52644 1.54490 1.55174 1.56775 1.57651 1.57886 1.58316 1.60083 1.60475 1.60641 1.61576 1.62385 1.64694 1.66996 1.68452 1.69256 1.69928 1.72083 1.73335 1.74520 1.77165 1.78670 1.79492 1.80853 1.81763 1.82369 1.83574 1.85040 1.88612 1.90268 1.90816 1.92593 1.93931 1.95046 1.96249 1.97289 1.98054 1.98153 1.99800 2.02019 2.02942 2.03934 2.05634 2.08534 2.09791 2.12345 2.14151 2.15250 2.18177 2.19531 2.21327 2.23570 2.25637 2.25964 2.27695 2.27976 2.28675 2.30039 2.31771 2.34005 2.36920 2.40988 2.44317 2.44784 2.47629 2.50277 2.50976 2.51917 2.53881 2.54365 2.55821 2.57426 2.59172 2.60630 2.63020 2.63607 2.65167 2.65573 2.67325 2.69036 2.70275 2.71263 2.73099 2.75235 2.76250 2.77484 2.77691 2.78634 2.80239 2.81265 2.83539 2.84005 2.85088 2.85765 2.87440 2.89102 2.90270 2.90843 2.92422 2.93966 2.95930 2.99461 3.00698 3.03321 3.06563 3.06849 3.10308 3.12834 3.15095 3.16008 3.17528 3.21754 3.22578 3.26802 3.33855 3.34391 3.35388 3.37152 3.42990 3.47498 3.49267 3.51435 3.56038 3.56962 3.60801 3.61480 3.71721 3.75880 3.79025 3.81232 3.81908 3.83412 3.89863 3.96397 3.98311 4.00740 4.08146 4.10345 4.11720 4.13610 4.22736 4.30209 4.82010 4.83151 4.99505 5.06458 5.07900 5.09746 5.18275 5.26134 5.39658 5.69574 5.78537 5.91484 9.75897 9.78635 23.52196 23.72587 23.78570 23.84392 23.86192 23.88166 23.93364 23.96036 24.04771 24.05254 24.14177 24.27673 25.81779 25.82496 26.08554 26.17631 26.59624 26.60223 35.54435 49.91254 49.99062 50.05783 215.74802 215.78052 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 0.370115 0.378280 -0.079379 -0.359374 -0.419089 0.407098 0.219240 -0.103253 -0.478767 0.335624 -1.692826 -0.012978 -0.327286 -0.303839 0.853687 0.989821 -0.416237 -1.091540 0.203008 0.191770 0.190770 0.188371 0.198967 0.199983 0.175253 0.167591 0.214991 -0.00000 -3.2785 1.1798 1.6570 3.8582 -102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039 15.4761 -6.6502 -8.8259 -4.0236 -4.3816 -13.1039 -53.8128 1.3424 -0.2610 -14.7358 24.6752 17.1124 -7.6169 4.2233 10.4328 22.4401 -5486.2386 -1859.2942 -668.3953 -57.4508 -71.2271 -28.7379 -35.7994 5.6755 -36.2903 -1275.1659 -1038.3584 -454.6826 -48.4232 -8.6931 -8.2449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-13T00:00:00.000 0 Wavefunction vinclozolin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8277345 RMSD=6.711e-09 Dipole=-1.285513,0.6060251,0.5332419 Quadrupole=11.4545886,-9.226555,-2.2280336,-3.7815533,-2.57884,-9.1006077 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6479516052 -2.3010169361 0.7821758778 0 2.9802188485 2.8166461088 -0.8932332789 0 -3.0202189059 -1.1718249225 -0.3863467433 0 -1.6235254904 1.4867709503 1.4441341434 0 -1.2166453728 -2.1478139769 -1.3133212302 0 -1.0250894617 -0.2669368049 0.046899381 0 -3.3024352489 -0.0042642929 0.4435552734 0 -1.9065670671 0.5418987132 0.7430773411 0 -4.0069174691 -0.4568817002 1.7156676399 0 -1.7054539208 -1.2876227113 -0.6253320126 0 0.3927948782 -0.1012552398 0.0123367077 0 -4.0857323885 1.0218579204 -0.338272683 0 0.9132283109 1.1273013215 -0.3837922843 0 1.2117917351 -1.1648882587 0.3809541912 0 2.5866919233 -0.9731970516 0.3317096764 0 2.2945285391 1.27381932 -0.4008559779 0 -4.3773561302 0.9338614534 -1.6313413192 0 3.1542950045 0.2372815049 -0.0528839876 0 -4.1785774523 0.4079445614 2.3584160135 0 -4.9673580607 -0.9044649651 1.455957155 0 -3.3942532228 -1.1860489513 2.2488560938 0 -4.3967214784 1.8736625257 0.2586266759 0 0.257755628 1.9375361943 -0.6710514956 0 0.7858720534 -2.1075540244 0.695093753 0 -4.9486308484 1.7149872076 -2.1199438152 0 -4.065608108 0.0896352299 -2.2356712334 0 4.2273279749 0.3679797715 -0.0791314197 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum vinclozolin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 1509.9630821087 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 -0.0301038784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426172 0.000000 6.863310 7.222886 0.000000 6.524875 5.331634 3.517036 0.000000 5.298951 6.514293 2.250492 4.580319 0.000000 5.149313 5.141481 2.233174 2.320750 2.329076 0.000000 7.327866 7.015432 1.459994 2.458268 3.468709 2.326507 0.000000 6.239902 5.633175 2.335095 1.210114 3.455332 1.384154 1.528547 0.000000 7.929014 8.145086 2.429647 3.087406 4.451926 3.422304 1.522967 2.520906 0.000000 5.627344 6.234767 1.341317 3.462176 1.205069 1.398782 2.310818 2.293499 3.386317 0.000000 4.003455 4.003619 3.599129 2.938949 2.921655 1.427950 3.721570 2.496937 4.731308 2.493339 0.000000 8.491571 7.311423 2.439236 3.074993 4.385111 3.343185 1.509217 2.479605 2.532105 3.328938 4.630499 0.000000 4.537792 2.717695 4.556094 3.147325 4.015815 2.426205 4.442608 3.092536 5.578997 3.570392 1.391805 5.000280 0.000000 2.717838 4.539108 4.301013 4.025006 3.119939 2.433423 4.661460 3.573292 5.433016 3.088365 1.392103 5.776063 2.434771 0.000000 1.758493 4.002282 5.656192 5.001486 4.307113 3.691190 5.969352 4.759634 6.757041 4.408776 2.382324 6.996454 2.779302 1.389072 0.000000 4.001346 1.758670 5.850464 4.335953 4.986834 3.687042 5.802804 4.415144 6.869004 4.755127 2.382887 6.385541 1.389154 2.780439 2.381406 0.000000 8.983043 7.630438 2.797454 4.165074 4.425828 3.936509 2.518081 3.449101 3.643331 3.617473 5.150484 1.328463 5.439125 6.300211 7.482540 6.792916 0.000000 2.717348 2.718384 6.342034 5.160412 5.136390 4.210873 6.480290 5.132121 7.408954 5.125445 2.782938 7.288004 2.433930 2.434669 1.391166 1.390933 7.726741 0.000000 8.430751 8.223347 3.372119 2.920286 5.365314 3.967753 2.145748 2.790931 1.091108 4.230135 5.163411 2.767244 5.827835 5.953170 7.196107 7.089741 4.029177 7.721043 0.000000 8.753736 9.084566 2.693866 4.110884 4.825211 4.234781 2.146459 3.459567 1.090975 3.888264 5.608959 2.776192 6.487993 6.277368 7.637560 7.805618 3.641285 8.339151 1.777365 0.000000 7.279214 8.156481 2.661653 3.305604 4.284399 3.362487 2.159666 2.732468 1.091482 3.335164 4.529959 3.470768 5.553091 4.970428 6.284303 6.740487 4.529508 7.085715 1.779883 1.783995 0.000000 9.078481 7.525639 3.403784 3.040679 5.362479 3.999362 2.181346 2.865163 2.776032 4.244765 5.186562 1.085622 5.400493 6.379904 7.541751 6.750375 2.110825 7.732570 2.570026 3.078509 3.785207 0.000000 5.618775 2.869496 4.527063 2.866430 4.390496 2.649688 4.205698 2.938002 5.442160 3.775968 2.154513 4.451415 1.081038 3.412028 3.860290 2.159159 4.838779 3.415104 5.585551 6.316878 5.623150 4.746845 0.000000 2.869932 5.620115 4.065886 4.391518 2.836446 2.662256 4.604493 3.777715 5.170795 2.936412 2.155435 5.881632 3.412404 1.081069 2.159112 3.861455 6.428175 3.415721 5.808626 5.926719 4.553767 6.549799 4.302094 0.000000 9.922289 8.098465 3.880440 4.879658 5.431352 4.900756 3.498187 4.339030 4.507300 4.665590 6.031267 2.097468 6.141742 7.245618 8.367678 7.457429 1.084087 8.491982 4.728324 4.432713 5.469782 2.446912 5.408815 7.444514 0.000000 8.620999 7.673487 2.470652 4.632140 3.738114 3.818642 2.787383 3.706608 3.989386 3.171807 4.996733 2.114135 5.412487 6.022583 7.209310 6.724595 1.084029 7.544094 4.606487 3.928041 4.710528 3.084463 4.955224 6.078971 1.853346 0.000000 2.863751 2.866009 7.415680 6.148538 6.122850 5.292154 7.557056 6.191199 8.467851 6.183628 3.864219 8.342762 3.413597 3.413916 2.158525 2.158649 8.761859 1.081282 8.752284 9.408393 8.119300 8.761015 4.309453 4.309444 9.496187 8.573268 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:3.764,-2.406,.2591;3.0673,2.9528,-.2314;-2.9094,-1.0818,-.6446;-1.5312,1.108,1.7376;-1.0988,-1.8156,-1.7617;-.9204,-.2854,-.0149;-3.1998,-.131,.4246;-1.8076,.3423,.8422;-3.9031,-.8605,1.5615;-1.5937,-1.1338,-.9001;.4965,-.1082,-.0078;-3.9883,1.0396,-.11;1.01,1.1807,-.1179;1.3215,-1.2227,.1157;2.6952,-1.0171,.1141;2.3904,1.3351,-.0982;-4.2778,1.2413,-1.3908;3.256,.2519,.0114;-4.0808,-.1623,2.3809;-4.8605,-1.2441,1.2058;-3.2867,-1.687,1.9197;-4.3052,1.7346,.6614;.3499,2.0309,-.2184;.9009,-2.2142,.21;-4.8532,2.1087,-1.6939;-3.9601,.5553,-2.1678;4.3282,.3912,.0178; 0.5324123 0.2052797 0.1679813 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= 1.35D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.03D-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 -1663.82773452151 -1663.82773452 1 1.658674297845e+03 -6.940565760306e+03 2.108117562014e+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 4.8819 253.97 0.0168 0.000 71 75 -0.11360 72 75 0.30689 72 76 -0.17282 73 74 0.57729 73 76 -0.12141 -1663.64832950 2 Singlet-A 5.0887 243.64 0.0655 0.000 70 74 -0.22477 70 76 -0.14457 71 74 0.35185 71 76 0.20612 72 74 0.39711 72 75 0.15506 72 76 0.13328 73 75 -0.10343 73 76 -0.14336 3 Singlet-A 5.3516 231.68 0.0401 0.000 71 74 -0.14753 72 74 0.42983 72 75 -0.10775 72 76 0.14022 73 74 0.18379 73 76 0.45234 4 Singlet-A 5.3979 229.69 0.0196 0.000 70 74 -0.13159 71 74 0.34708 71 76 0.11090 72 74 -0.29169 73 74 0.21336 73 75 0.34299 73 76 0.26890 5 Singlet-A 5.5816 222.13 0.0104 0.000 71 74 -0.22179 72 75 0.23030 72 76 0.52836 73 75 0.25447 73 76 -0.20311 6 Singlet-A 5.7099 217.14 0.1175 0.000 70 74 0.28113 70 75 0.11759 70 76 0.24638 71 74 0.35488 71 75 -0.16249 71 76 -0.27475 72 74 0.15979 73 75 0.23516 73 76 -0.14176 7 Singlet-A 5.8102 213.39 0.0725 0.000 70 74 0.41018 70 76 0.17014 71 74 0.10779 71 75 0.19431 71 76 0.36373 72 76 0.11183 73 75 -0.20798 73 77 -0.16927 8 Singlet-A 5.8314 212.61 0.0013 0.000 71 76 0.14544 73 77 0.64810 73 78 0.16517 9 Singlet-A 5.9031 210.03 0.2208 0.000 71 74 0.10182 71 75 0.29866 71 76 -0.33961 72 75 0.38446 73 74 -0.10549 73 75 -0.19674 73 76 0.22411 10 Singlet-A 5.9483 208.44 0.3651 0.000 69 74 -0.12515 71 74 -0.13219 71 75 0.35163 71 76 0.11893 72 74 0.11255 72 75 0.17826 72 76 -0.32146 73 75 0.36244 PT7623.400S 2023-01-13T06:15:22.000 -101.56842 -101.56834 -19.19877 -19.14419 -19.14086 -14.40401 -10.36391 -10.32191 -10.27681 -10.26043 -10.26042 -10.25418 -10.20814 -10.20660 -10.20654 -10.19207 -10.17593 -10.17530 -9.48297 -9.48290 -7.24761 -7.24753 -7.23784 -7.23776 -7.23741 -7.23733 -1.16104 -1.09137 -1.06742 -0.99240 -0.92255 -0.88779 -0.84632 -0.83523 -0.78054 -0.75913 -0.75820 -0.69896 -0.68241 -0.65263 -0.62351 -0.61677 -0.58832 -0.54763 -0.53498 -0.52346 -0.50972 -0.49808 -0.49010 -0.47133 -0.46701 -0.45932 -0.45502 -0.44508 -0.43675 -0.43033 -0.41870 -0.40803 -0.40154 -0.39913 -0.39612 -0.37775 -0.37096 -0.35162 -0.34069 -0.33624 -0.33243 -0.32908 -0.31799 -0.30812 -0.28106 -0.27195 -0.26625 -0.05550 -0.04209 -0.04168 -0.01403 -0.00969 0.00091 0.01331 0.01419 0.02322 0.02421 0.02900 0.03515 0.04032 0.04570 0.04690 0.05383 0.05834 0.06271 0.06636 0.07281 0.07462 0.07986 0.08543 0.09022 0.09521 0.09542 0.09883 0.10157 0.10674 0.10883 0.11675 0.11861 0.11903 0.12203 0.12867 0.13062 0.13252 0.13676 0.14393 0.14574 0.14822 0.15476 0.16366 0.16520 0.16997 0.17621 0.17847 0.18135 0.18567 0.18845 0.19251 0.19563 0.19874 0.20242 0.20417 0.20537 0.21207 0.21892 0.22071 0.22490 0.22961 0.23256 0.23436 0.23986 0.24320 0.24668 0.24936 0.25295 0.25530 0.26422 0.26601 0.26771 0.27387 0.27777 0.28163 0.28911 0.29113 0.29655 0.29940 0.30925 0.31174 0.31572 0.31603 0.32334 0.32531 0.33356 0.33945 0.34177 0.35145 0.35431 0.36115 0.36783 0.37233 0.37707 0.38873 0.40027 0.40837 0.41921 0.41940 0.43176 0.43816 0.44989 0.45564 0.46283 0.46562 0.46620 0.47971 0.48063 0.48969 0.50107 0.50424 0.52021 0.52218 0.53738 0.54282 0.55041 0.55773 0.56152 0.56967 0.58675 0.59465 0.59676 0.60578 0.61401 0.61603 0.63197 0.63422 0.64051 0.64356 0.65922 0.66314 0.67065 0.67368 0.68464 0.68839 0.69629 0.69986 0.70719 0.71015 0.71841 0.72681 0.73345 0.74385 0.75338 0.75809 0.77524 0.78500 0.79389 0.79654 0.82604 0.83643 0.83680 0.84731 0.85095 0.85264 0.85860 0.85988 0.86622 0.87032 0.88217 0.88738 0.89574 0.90284 0.92765 0.93492 0.94334 0.95097 0.95476 0.96305 0.97037 0.97846 1.00711 1.01645 1.02521 1.03045 1.04999 1.06907 1.08833 1.09032 1.09904 1.11273 1.12536 1.12668 1.14289 1.16252 1.16673 1.17082 1.18752 1.19598 1.20467 1.20932 1.23042 1.23861 1.25082 1.25600 1.26195 1.27490 1.29115 1.30310 1.31085 1.34288 1.36516 1.38547 1.39391 1.40556 1.41868 1.44922 1.46557 1.48769 1.49796 1.51031 1.51754 1.52644 1.54490 1.55174 1.56775 1.57651 1.57886 1.58316 1.60083 1.60475 1.60641 1.61576 1.62385 1.64694 1.66996 1.68452 1.69256 1.69928 1.72083 1.73335 1.74520 1.77165 1.78670 1.79492 1.80853 1.81763 1.82369 1.83574 1.85040 1.88612 1.90268 1.90816 1.92593 1.93931 1.95046 1.96249 1.97289 1.98054 1.98153 1.99800 2.02019 2.02942 2.03934 2.05634 2.08534 2.09791 2.12345 2.14151 2.15250 2.18177 2.19531 2.21327 2.23570 2.25637 2.25964 2.27695 2.27976 2.28675 2.30039 2.31771 2.34005 2.36920 2.40988 2.44317 2.44784 2.47629 2.50277 2.50976 2.51917 2.53881 2.54365 2.55821 2.57426 2.59172 2.60630 2.63020 2.63607 2.65167 2.65573 2.67325 2.69036 2.70275 2.71263 2.73099 2.75235 2.76250 2.77484 2.77691 2.78634 2.80239 2.81265 2.83539 2.84005 2.85088 2.85765 2.87440 2.89102 2.90270 2.90843 2.92422 2.93966 2.95930 2.99461 3.00698 3.03321 3.06563 3.06849 3.10308 3.12834 3.15095 3.16008 3.17528 3.21754 3.22578 3.26802 3.33855 3.34391 3.35388 3.37152 3.42990 3.47498 3.49267 3.51435 3.56038 3.56962 3.60801 3.61480 3.71721 3.75880 3.79025 3.81232 3.81908 3.83412 3.89863 3.96397 3.98311 4.00740 4.08146 4.10345 4.11720 4.13610 4.22736 4.30209 4.82010 4.83151 4.99505 5.06458 5.07900 5.09746 5.18275 5.26134 5.39658 5.69574 5.78537 5.91484 9.75897 9.78635 23.52196 23.72587 23.78570 23.84392 23.86192 23.88166 23.93364 23.96036 24.04771 24.05254 24.14177 24.27673 25.81779 25.82496 26.08554 26.17631 26.59624 26.60223 35.54435 49.91254 49.99062 50.05783 215.74802 215.78052 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 0.370115 0.378280 -0.079379 -0.359374 -0.419089 0.407098 0.219240 -0.103253 -0.478767 0.335624 -1.692826 -0.012978 -0.327286 -0.303839 0.853687 0.989821 -0.416237 -1.091540 0.203008 0.191770 0.190770 0.188371 0.198967 0.199983 0.175253 0.167591 0.214991 -0.00000 -3.2785 1.1798 1.6570 3.8582 -102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039 15.4761 -6.6502 -8.8259 -4.0236 -4.3816 -13.1039 -53.8128 1.3424 -0.2610 -14.7358 24.6752 17.1124 -7.6169 4.2233 10.4328 22.4401 -5486.2386 -1859.2942 -668.3953 -57.4508 -71.2271 -28.7379 -35.7994 5.6755 -36.2903 -1275.1659 -1038.3584 -454.6826 -48.4232 -8.6931 -8.2449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum vinclozolin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8277345 RMSD=6.131e-09 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6479516052 -2.3010169361 0.7821758778 0 2.9802188485 2.8166461088 -0.8932332789 0 -3.0202189059 -1.1718249225 -0.3863467433 0 -1.6235254904 1.4867709503 1.4441341434 0 -1.2166453728 -2.1478139769 -1.3133212302 0 -1.0250894617 -0.2669368049 0.046899381 0 -3.3024352489 -0.0042642929 0.4435552734 0 -1.9065670671 0.5418987132 0.7430773411 0 -4.0069174691 -0.4568817002 1.7156676399 0 -1.7054539208 -1.2876227113 -0.6253320126 0 0.3927948782 -0.1012552398 0.0123367077 0 -4.0857323885 1.0218579204 -0.338272683 0 0.9132283109 1.1273013215 -0.3837922843 0 1.2117917351 -1.1648882587 0.3809541912 0 2.5866919233 -0.9731970516 0.3317096764 0 2.2945285391 1.27381932 -0.4008559779 0 -4.3773561302 0.9338614534 -1.6313413192 0 3.1542950045 0.2372815049 -0.0528839876 0 -4.1785774523 0.4079445614 2.3584160135 0 -4.9673580607 -0.9044649651 1.455957155 0 -3.3942532228 -1.1860489513 2.2488560938 0 -4.3967214784 1.8736625257 0.2586266759 0 0.257755628 1.9375361943 -0.6710514956 0 0.7858720534 -2.1075540244 0.695093753 0 -4.9486308484 1.7149872076 -2.1199438152 0 -4.065608108 0.0896352299 -2.2356712334 0 4.2273279749 0.3679797715 -0.0791314197 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=Water) 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:3.648,-2.301,.7822;2.9802,2.8166,-.8932;-3.0202,-1.1718,-.3863;-1.6235,1.4868,1.4441;-1.2166,-2.1478,-1.3133;-1.0251,-.2669,.0469;-3.3024,-.0043,.4436;-1.9066,.5419,.7431;-4.0069,-.4569,1.7157;-1.7055,-1.2876,-.6253;.3928,-.1013,.0123;-4.0857,1.0219,-.3383;.9132,1.1273,-.3838;1.2118,-1.1649,.381;2.5867,-.9732,.3317;2.2945,1.2738,-.4009;-4.3774,.9339,-1.6313;3.1543,.2373,-.0529;-4.1786,.4079,2.3584;-4.9674,-.9045,1.456;-3.3943,-1.186,2.2489;-4.3967,1.8737,.2586;.2578,1.9375,-.6711;.7859,-2.1076,.6951;-4.9486,1.715,-2.1199;-4.0656,.0896,-2.2357;4.2273,.368,-.0791; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point vinclozolin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 1509.9630821087 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 -0.0301038784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426172 0.000000 6.863310 7.222886 0.000000 6.524875 5.331634 3.517036 0.000000 5.298951 6.514293 2.250492 4.580319 0.000000 5.149313 5.141481 2.233174 2.320750 2.329076 0.000000 7.327866 7.015432 1.459994 2.458268 3.468709 2.326507 0.000000 6.239902 5.633175 2.335095 1.210114 3.455332 1.384154 1.528547 0.000000 7.929014 8.145086 2.429647 3.087406 4.451926 3.422304 1.522967 2.520906 0.000000 5.627344 6.234767 1.341317 3.462176 1.205069 1.398782 2.310818 2.293499 3.386317 0.000000 4.003455 4.003619 3.599129 2.938949 2.921655 1.427950 3.721570 2.496937 4.731308 2.493339 0.000000 8.491571 7.311423 2.439236 3.074993 4.385111 3.343185 1.509217 2.479605 2.532105 3.328938 4.630499 0.000000 4.537792 2.717695 4.556094 3.147325 4.015815 2.426205 4.442608 3.092536 5.578997 3.570392 1.391805 5.000280 0.000000 2.717838 4.539108 4.301013 4.025006 3.119939 2.433423 4.661460 3.573292 5.433016 3.088365 1.392103 5.776063 2.434771 0.000000 1.758493 4.002282 5.656192 5.001486 4.307113 3.691190 5.969352 4.759634 6.757041 4.408776 2.382324 6.996454 2.779302 1.389072 0.000000 4.001346 1.758670 5.850464 4.335953 4.986834 3.687042 5.802804 4.415144 6.869004 4.755127 2.382887 6.385541 1.389154 2.780439 2.381406 0.000000 8.983043 7.630438 2.797454 4.165074 4.425828 3.936509 2.518081 3.449101 3.643331 3.617473 5.150484 1.328463 5.439125 6.300211 7.482540 6.792916 0.000000 2.717348 2.718384 6.342034 5.160412 5.136390 4.210873 6.480290 5.132121 7.408954 5.125445 2.782938 7.288004 2.433930 2.434669 1.391166 1.390933 7.726741 0.000000 8.430751 8.223347 3.372119 2.920286 5.365314 3.967753 2.145748 2.790931 1.091108 4.230135 5.163411 2.767244 5.827835 5.953170 7.196107 7.089741 4.029177 7.721043 0.000000 8.753736 9.084566 2.693866 4.110884 4.825211 4.234781 2.146459 3.459567 1.090975 3.888264 5.608959 2.776192 6.487993 6.277368 7.637560 7.805618 3.641285 8.339151 1.777365 0.000000 7.279214 8.156481 2.661653 3.305604 4.284399 3.362487 2.159666 2.732468 1.091482 3.335164 4.529959 3.470768 5.553091 4.970428 6.284303 6.740487 4.529508 7.085715 1.779883 1.783995 0.000000 9.078481 7.525639 3.403784 3.040679 5.362479 3.999362 2.181346 2.865163 2.776032 4.244765 5.186562 1.085622 5.400493 6.379904 7.541751 6.750375 2.110825 7.732570 2.570026 3.078509 3.785207 0.000000 5.618775 2.869496 4.527063 2.866430 4.390496 2.649688 4.205698 2.938002 5.442160 3.775968 2.154513 4.451415 1.081038 3.412028 3.860290 2.159159 4.838779 3.415104 5.585551 6.316878 5.623150 4.746845 0.000000 2.869932 5.620115 4.065886 4.391518 2.836446 2.662256 4.604493 3.777715 5.170795 2.936412 2.155435 5.881632 3.412404 1.081069 2.159112 3.861455 6.428175 3.415721 5.808626 5.926719 4.553767 6.549799 4.302094 0.000000 9.922289 8.098465 3.880440 4.879658 5.431352 4.900756 3.498187 4.339030 4.507300 4.665590 6.031267 2.097468 6.141742 7.245618 8.367678 7.457429 1.084087 8.491982 4.728324 4.432713 5.469782 2.446912 5.408815 7.444514 0.000000 8.620999 7.673487 2.470652 4.632140 3.738114 3.818642 2.787383 3.706608 3.989386 3.171807 4.996733 2.114135 5.412487 6.022583 7.209310 6.724595 1.084029 7.544094 4.606487 3.928041 4.710528 3.084463 4.955224 6.078971 1.853346 0.000000 2.863751 2.866009 7.415680 6.148538 6.122850 5.292154 7.557056 6.191199 8.467851 6.183628 3.864219 8.342762 3.413597 3.413916 2.158525 2.158649 8.761859 1.081282 8.752284 9.408393 8.119300 8.761015 4.309453 4.309444 9.496187 8.573268 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:3.764,-2.406,.2591;3.0673,2.9528,-.2314;-2.9094,-1.0818,-.6446;-1.5312,1.108,1.7376;-1.0988,-1.8156,-1.7617;-.9204,-.2854,-.0149;-3.1998,-.131,.4246;-1.8076,.3423,.8422;-3.9031,-.8605,1.5615;-1.5937,-1.1338,-.9001;.4965,-.1082,-.0078;-3.9883,1.0396,-.11;1.01,1.1807,-.1179;1.3215,-1.2227,.1157;2.6952,-1.0171,.1141;2.3904,1.3351,-.0982;-4.2778,1.2413,-1.3908;3.256,.2519,.0114;-4.0808,-.1623,2.3809;-4.8605,-1.2441,1.2058;-3.2867,-1.687,1.9197;-4.3052,1.7346,.6614;.3499,2.0309,-.2184;.9009,-2.2142,.21;-4.8532,2.1087,-1.6939;-3.9601,.5553,-2.1678;4.3282,.3912,.0178; 0.5324123 0.2052797 0.1679813 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= 1.19D-06 NBF= 799 NBsUse= 797 1.00D-06 EigRej= 8.44D-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= 894 894 894 894 894 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.83051633123 -1663.89008814219 -0.059571810960 -1663.89000089199 0.000087250199 -1663.89048080803 -0.000479916043 -1663.89053560643 -0.000054798393 -1663.89053865210 -0.000003045679 -1663.89053949746 -0.000000845353 -1663.89053951784 -0.000000020381 -1663.89053952616 -0.000000008321 -1663.89053952629 -0.000000000131 -1663.89053952638 -0.000000000089 -1663.89053952630 0.000000000079 -1663.89053952640 -0.000000000103 -1663.89053953 13 1.658400266988e+03 -6.940729566051e+03 2.108492593610e+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. PT7684.100S 2023-01-13T06:31:25.000 -101.56626 -101.56619 -19.19754 -19.14222 -19.13876 -14.40156 -10.35966 -10.31825 -10.27454 -10.25818 -10.25816 -10.25169 -10.20585 -10.20449 -10.20441 -10.19057 -10.17465 -10.17371 -9.48097 -9.48090 -7.24487 -7.24480 -7.23623 -7.23616 -7.23580 -7.23573 -1.15632 -1.08685 -1.06293 -0.98890 -0.91916 -0.88437 -0.84345 -0.83293 -0.77787 -0.75751 -0.75589 -0.69649 -0.67936 -0.65013 -0.62135 -0.61411 -0.58640 -0.54542 -0.53318 -0.52143 -0.50746 -0.49601 -0.48830 -0.46928 -0.46503 -0.45772 -0.45277 -0.44347 -0.43561 -0.42937 -0.41737 -0.40591 -0.39996 -0.39829 -0.39458 -0.37722 -0.37006 -0.35065 -0.33946 -0.33527 -0.33130 -0.32813 -0.31702 -0.30690 -0.28049 -0.27104 -0.26535 -0.05514 -0.04299 -0.04055 -0.01600 -0.00952 0.00080 0.01214 0.01308 0.02148 0.02342 0.02875 0.03369 0.03789 0.04470 0.04556 0.05244 0.05631 0.06056 0.06458 0.07130 0.07297 0.07781 0.08400 0.08889 0.09202 0.09452 0.09700 0.09971 0.10418 0.10616 0.11361 0.11553 0.11608 0.11992 0.12504 0.12836 0.12963 0.13411 0.14058 0.14181 0.14511 0.15119 0.15939 0.16063 0.16509 0.17082 0.17255 0.17634 0.18126 0.18294 0.18562 0.18810 0.19368 0.19580 0.19878 0.20134 0.20342 0.21058 0.21527 0.21669 0.21930 0.22470 0.22568 0.22904 0.23641 0.24022 0.24227 0.24375 0.24789 0.25266 0.25577 0.25889 0.26305 0.26523 0.27177 0.27364 0.27630 0.28056 0.28433 0.28614 0.29268 0.29897 0.30242 0.30837 0.31033 0.31567 0.31833 0.32292 0.32443 0.32894 0.33197 0.33403 0.33852 0.34292 0.34691 0.34916 0.35439 0.36281 0.36524 0.37216 0.37541 0.38052 0.38480 0.38840 0.39617 0.39721 0.40867 0.41319 0.41561 0.42032 0.42052 0.42453 0.42731 0.43435 0.43758 0.44111 0.44549 0.45498 0.45765 0.45851 0.46112 0.46814 0.47686 0.48136 0.49082 0.49420 0.49765 0.50360 0.51399 0.51840 0.52168 0.53027 0.53573 0.53734 0.54100 0.54844 0.55172 0.55242 0.55987 0.56520 0.56978 0.57363 0.57784 0.58268 0.58791 0.59001 0.59609 0.59785 0.60198 0.60503 0.61587 0.62141 0.62413 0.62794 0.64019 0.64297 0.65110 0.65227 0.65681 0.65991 0.66514 0.67249 0.68246 0.68735 0.69208 0.69860 0.70762 0.71413 0.71571 0.72595 0.73520 0.73739 0.74088 0.74739 0.75307 0.75873 0.77166 0.77382 0.77921 0.78950 0.79093 0.79881 0.80868 0.81178 0.82378 0.82625 0.82958 0.84274 0.85498 0.86411 0.87337 0.87932 0.88590 0.89176 0.89699 0.91328 0.92188 0.93058 0.93565 0.94029 0.94406 0.95472 0.96612 0.96945 0.97171 0.98060 0.98404 1.00178 1.00822 1.01000 1.01890 1.02946 1.03603 1.04866 1.05496 1.06271 1.07040 1.07488 1.07789 1.08046 1.09599 1.10346 1.10983 1.11085 1.11548 1.11936 1.12232 1.12825 1.13244 1.14199 1.14460 1.15055 1.15569 1.15966 1.16551 1.17080 1.17441 1.17838 1.18271 1.18553 1.19337 1.19581 1.20581 1.21133 1.22027 1.23005 1.23310 1.24024 1.24576 1.25069 1.25716 1.25832 1.27075 1.28025 1.28543 1.28830 1.30294 1.30550 1.31073 1.31175 1.31715 1.32233 1.32545 1.33076 1.33626 1.34167 1.34758 1.35698 1.36073 1.37862 1.38258 1.39203 1.40431 1.40801 1.41864 1.42104 1.42820 1.43355 1.44397 1.44939 1.45732 1.45993 1.47234 1.48474 1.49110 1.49802 1.50215 1.50847 1.51504 1.52415 1.53153 1.54356 1.54482 1.55911 1.56451 1.57146 1.57798 1.58994 1.61120 1.61647 1.63449 1.64990 1.65212 1.65953 1.67322 1.68531 1.70947 1.71786 1.73095 1.74093 1.75300 1.75770 1.76461 1.77257 1.78586 1.80014 1.80645 1.81590 1.82400 1.83322 1.85065 1.86049 1.87013 1.87565 1.89492 1.90621 1.91912 1.93451 1.94354 1.95394 1.97199 1.98271 1.99954 2.01009 2.01603 2.03195 2.03998 2.05516 2.07309 2.08911 2.09159 2.09622 2.10222 2.10952 2.12049 2.12161 2.13576 2.14556 2.14912 2.16811 2.17878 2.18069 2.19491 2.19741 2.20383 2.20719 2.21236 2.22665 2.24880 2.25651 2.26606 2.27478 2.29135 2.30835 2.31179 2.31881 2.33401 2.34191 2.35271 2.36977 2.37399 2.40401 2.40670 2.42313 2.42721 2.44289 2.45028 2.46511 2.47184 2.48485 2.51910 2.52793 2.53858 2.56363 2.56726 2.59115 2.60656 2.62508 2.63867 2.69220 2.71337 2.76357 2.76803 2.78374 2.79180 2.79530 2.80242 2.81381 2.81944 2.82784 2.83403 2.83633 2.84201 2.84698 2.85812 2.87030 2.88091 2.88249 2.89386 2.89921 2.90471 2.91749 2.92476 2.93838 2.94145 2.95151 2.95386 2.96135 2.96685 2.97140 2.97463 2.99057 3.00059 3.01584 3.03399 3.04453 3.06292 3.06878 3.09610 3.10784 3.11285 3.13410 3.14075 3.15231 3.15897 3.16720 3.18253 3.19260 3.19997 3.22573 3.23011 3.23853 3.24284 3.25021 3.27417 3.27726 3.29108 3.30477 3.31056 3.32137 3.32667 3.33045 3.35159 3.36086 3.38490 3.39124 3.40754 3.41615 3.42127 3.43137 3.44567 3.44725 3.46615 3.48771 3.50433 3.51714 3.51929 3.53996 3.54924 3.56418 3.57414 3.59277 3.60421 3.61157 3.62004 3.63275 3.64306 3.64945 3.65544 3.67287 3.68331 3.68703 3.69566 3.71094 3.74450 3.76960 3.77392 3.79039 3.81869 3.83772 3.84025 3.84781 3.85598 3.86914 3.91406 3.94899 3.95174 3.96542 3.97946 4.00094 4.01529 4.01786 4.05058 4.05811 4.08545 4.10933 4.11420 4.12198 4.12874 4.17497 4.19012 4.21679 4.23714 4.24419 4.25889 4.26694 4.27773 4.28069 4.28944 4.30348 4.31668 4.33143 4.33365 4.34579 4.35173 4.35961 4.36350 4.41499 4.42664 4.43056 4.45688 4.46122 4.47076 4.49259 4.50239 4.51991 4.54156 4.55401 4.56738 4.57636 4.58061 4.60300 4.61618 4.64518 4.65747 4.66048 4.68137 4.71373 4.72439 4.75427 4.77531 4.80643 4.83196 4.86110 4.90873 4.95817 4.98329 5.02647 5.03805 5.05623 5.07728 5.10356 5.10790 5.12775 5.14885 5.15722 5.18745 5.20119 5.22473 5.23555 5.25015 5.25593 5.26668 5.26941 5.31078 5.36680 5.38936 5.41461 5.46336 5.47748 5.48340 5.50809 5.52215 5.53781 5.54851 5.57070 5.59705 5.61716 5.62415 5.66106 5.67161 5.69771 5.73183 5.74304 5.76438 5.78110 5.81526 5.82210 5.86099 5.90858 5.91611 5.96696 5.97402 6.03669 6.05171 6.11841 6.13023 6.21732 6.25744 6.32530 6.36752 6.38392 6.55314 6.61477 6.75559 6.85577 7.06271 7.09837 7.10010 7.10686 7.12948 7.13798 7.14635 7.18171 7.20004 7.23574 7.26250 7.26555 7.26936 7.28323 7.29217 7.29523 7.29798 7.31152 7.33871 7.35655 7.38657 7.41501 7.41995 7.42238 7.43860 7.48503 7.52805 7.54968 7.55282 7.61479 7.62338 7.64144 7.65871 7.69815 7.72011 7.79861 7.83570 7.84013 7.85070 7.87632 7.91215 7.91625 7.92931 7.94432 8.00897 8.03273 8.08613 8.10679 8.17806 8.22873 8.24780 8.25130 8.27836 8.32277 8.38714 8.39636 8.41094 8.57410 8.63376 8.69457 8.76079 9.33786 10.02124 10.02160 10.53859 10.63589 10.84270 11.38622 11.41320 14.37413 14.40537 14.41091 14.41941 14.44467 14.51422 14.58381 14.67290 14.68872 14.72865 14.83713 14.97470 15.06988 15.14745 15.21749 24.04240 24.18106 24.37415 24.53371 24.91790 24.96985 25.12380 25.18534 25.38030 25.38661 25.78256 25.78887 26.01221 26.06298 26.99125 27.20183 28.09174 28.21503 36.16009 50.28400 50.46400 50.50995 216.02031 216.03577 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 -0.333689 -0.332936 -0.656894 -0.840060 -0.843474 -0.690105 0.080889 0.852230 -0.331632 1.287940 0.252294 0.234858 -0.783709 -0.821147 1.656420 1.750702 -0.479041 -1.605935 0.193636 0.174690 0.180496 0.165407 0.177101 0.176312 0.180495 0.174799 0.180354 -0.00000 -3.3365 1.1091 1.6174 3.8702 -102.5928 -124.7710 -126.6999 -3.7327 -4.2355 -12.9206 15.4284 -6.7497 -8.6787 -3.7327 -4.2355 -12.9206 -55.1901 0.8477 -0.2551 -15.0410 23.4264 16.4870 -7.0063 4.0974 10.3317 22.1106 -5473.3291 -1857.7080 -666.6924 -51.8553 -69.1481 -27.3140 -34.5347 5.6449 -35.5867 -1274.8217 -1035.8769 -452.9041 -46.4232 -8.5660 -7.7104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-13T00:00:00.000 0 Single Point vinclozolin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8905395 RMSD=1.913e-09 Dipole=-1.3085395,0.5755537,0.5243025 Quadrupole=11.4221327,-9.2348634,-2.1872693,-3.5460523,-2.5202585,-8.9386414 PG=C01 [X(C12H9Cl2N1O3)] 0 3.6479516052 -2.3010169361 0.7821758778 0 2.9802188485 2.8166461088 -0.8932332789 0 -3.0202189059 -1.1718249225 -0.3863467433 0 -1.6235254904 1.4867709503 1.4441341434 0 -1.2166453728 -2.1478139769 -1.3133212302 0 -1.0250894617 -0.2669368049 0.046899381 0 -3.3024352489 -0.0042642929 0.4435552734 0 -1.9065670671 0.5418987132 0.7430773411 0 -4.0069174691 -0.4568817002 1.7156676399 0 -1.7054539208 -1.2876227113 -0.6253320126 0 0.3927948782 -0.1012552398 0.0123367077 0 -4.0857323885 1.0218579204 -0.338272683 0 0.9132283109 1.1273013215 -0.3837922843 0 1.2117917351 -1.1648882587 0.3809541912 0 2.5866919233 -0.9731970516 0.3317096764 0 2.2945285391 1.27381932 -0.4008559779 0 -4.3773561302 0.9338614534 -1.6313413192 0 3.1542950045 0.2372815049 -0.0528839876 0 -4.1785774523 0.4079445614 2.3584160135 0 -4.9673580607 -0.9044649651 1.455957155 0 -3.3942532228 -1.1860489513 2.2488560938 0 -4.3967214784 1.8736625257 0.2586266759 0 0.257755628 1.9375361943 -0.6710514956 0 0.7858720534 -2.1075540244 0.695093753 0 -4.9486308484 1.7149872076 -2.1199438152 0 -4.065608108 0.0896352299 -2.2356712334 0 4.2273279749 0.3679797715 -0.0791314197