Gaussian 16 GINC-DUBNIO APULGAR Optimization bixafen CONF11 gas EM64L-G16RevC.01 13-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 105 105 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12Cl2F3N3O)] C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 402.11330959999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.92,2.9973,-2.4052;.9404,4.7211,.2252;4.9129,-3.3179,.6977;-1.5369,.6482,-1.6768;-1.4757,1.289,.4087;-1.5233,-3.5641,.182;-.3267,-1.6308,.3192;-4.9087,-1.2891,.1758;-4.4243,-.1071,-.1707;2.0239,-1.1641,.4537;.9877,-2.1102,.3976;-2.7392,-1.581,.1126;1.7488,.2931,.3977;-3.1177,-.2558,-.2113;-1.4759,-2.3505,.1983;-3.9463,-2.2037,.3463;3.3439,-1.5807,.5623;1.3148,-3.4672,.4342;1.4945,.9097,-.8208;1.7564,1.064,1.5559;3.6365,-2.9274,.5988;2.6359,-3.8721,.531;-2.318,.9297,-.6057;-6.3342,-1.4711,.2882;1.2502,2.2722,-.8849;1.5137,2.4247,1.4959;1.257,3.0339,.2776;-.4183,-.6329,.4225;-4.1517,-3.2259,.6178;4.1385,-.8473,.6036;.5402,-4.2129,.3911;1.4875,.3259,-1.7312;1.9507,.595,2.5114;-2.9567,1.7832,-.8388;2.8783,-4.9259,.5573;-6.5362,-2.4566,.6981;-6.7522,-.7178,.9512;-6.8073,-1.3881,-.6884;1.5167,3.0215,2.3972; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4168367/Gau-124643.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4168367/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/gas/CONF11/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 bixafen CONF11 gas 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 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7164 1.7174 1.3384 1.3551 1.3665 1.2147 1.4012 1.3614 1.0074 1.3236 1.3385 1.4414 1.3156 1.4043 1.4841 1.3884 1.3964 1.4157 1.4817 1.3782 1.3891 1.3913 1.4834 1.0774 1.3786 1.0821 1.3851 1.0761 1.3856 1.0816 1.3834 1.082 1.3778 1.0816 1.0912 1.0863 1.0872 1.0883 1.3899 1.3862 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.0201 114.7403 117.1266 112.3596 119.6747 127.9386 105.6999 121.5504 120.1686 118.281 117.64 123.623 118.7346 136.6595 103.1545 120.1524 120.1938 120.7725 119.0296 111.3594 116.956 131.6632 124.217 119.0026 116.7662 107.4213 122.9082 129.6704 119.7986 119.8523 120.3434 120.6227 120.2461 119.1308 120.6195 119.9936 119.3868 120.5204 119.7311 119.7482 119.2984 119.7451 120.9563 119.7127 120.0131 120.2737 106.6255 110.7866 109.3314 110.1792 108.2821 111.4847 109.1416 109.896 110.5085 109.0859 109.0867 109.0976 119.3616 120.6758 119.9572 120.1956 120.4212 119.3824 120.799 119.5225 119.6772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 176.943 -3.6421 -7.0691 172.3458 2.4547 -178.9382 -173.451 5.1562 -0.685 -178.9363 0.7716 -179.2292 178.8451 -1.1557 -173.0007 -53.4158 67.0396 9.05 128.6348 -110.9097 0.3317 178.8477 -1.5304 179.0252 178.5598 -0.8846 -79.4954 101.2517 100.4161 -78.8369 0.7775 179.903 -179.1352 -0.0097 -179.0821 0.6919 0.3267 -179.8992 177.8818 -0.3475 0.1129 -178.1164 -161.4631 19.8538 16.0242 -162.6589 -0.5098 179.4911 -178.7391 1.2618 -179.3317 0.5623 -0.0658 179.8282 179.2934 -0.9026 0.0319 179.8359 -123.4496 118.8042 -1.4489 54.7003 -63.0459 176.701 179.7061 -0.099 0.5849 -179.2202 0.34 -179.9151 -179.4366 0.3084 -179.2325 -0.0693 0.8728 -179.964 0.1378 179.7933 -179.6661 -0.0106 179.7352 -0.0091 -0.4605 179.7952 -0.192 179.3903 -179.344 0.2383 179.3151 -0.2725 -0.344 -179.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 709 A 682 A 1102 709 2816.7068950332 39 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= 682 RedAO= T EigKep= 1.27D-06 NBF= 682 NBsUse= 676 1.00D-06 EigRej= 9.89D-07 NBFU= 676 Berny optimization. local minimum Step number 25 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00114 0.00246 0.00379 0.00986 0.01373 0.01641 0.01737 0.01834 0.01859 0.01905 0.02103 0.02174 0.02195 0.02223 0.02242 0.02246 0.02250 0.02254 0.02262 0.02272 0.02292 0.02301 0.02332 0.02350 0.02372 0.02413 0.02536 0.03160 0.03913 0.04886 0.05709 0.07718 0.07835 0.07991 0.10523 0.14934 0.15796 0.15996 0.15998 0.15999 0.16001 0.16008 0.16022 0.16031 0.16057 0.16119 0.16366 0.21423 0.22449 0.22737 0.23292 0.23459 0.23881 0.23969 0.24171 0.24351 0.24487 0.24597 0.24799 0.24977 0.24997 0.25006 0.25037 0.25200 0.26928 0.28066 0.30371 0.32140 0.33255 0.33897 0.34519 0.34628 0.35008 0.35140 0.35274 0.35392 0.35740 0.35770 0.35804 0.35821 0.35875 0.36301 0.36650 0.36848 0.39916 0.42710 0.43154 0.43434 0.43755 0.44456 0.45155 0.46239 0.46757 0.47184 0.47414 0.47722 0.48077 0.48274 0.48585 0.49205 0.50204 0.51292 0.52582 0.54077 0.55700 0.56781 0.60021 0.62782 0.97533 1.19269 -1.58157927e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30201 3.30395 2.56465 2.59919 2.62123 2.31508 2.67112 2.59385 1.90923 2.54141 2.55019 2.74972 2.51355 2.67036 2.82154 2.63697 2.65186 2.68937 2.81381 2.61981 2.63662 2.64265 2.80886 2.03608 2.61500 2.04596 2.62986 2.03650 2.63236 2.04526 2.62462 2.04741 2.61264 2.04590 2.05904 2.05786 2.06113 2.06049 2.64139 2.63312 2.04540 2.23502 2.00243 2.04457 1.95811 2.08884 2.23623 1.83662 2.12109 2.08901 2.07308 2.05525 2.14701 2.08091 2.37789 1.80388 2.10101 2.09904 2.10743 2.07671 1.94811 2.04381 2.29105 2.16406 2.07978 2.03929 1.87804 2.15084 2.25429 2.08794 2.10257 2.09264 2.10344 2.08246 2.09727 2.10764 2.09788 2.07758 2.10282 2.08914 2.09120 2.07499 2.08433 2.12387 2.08117 2.10945 2.09256 1.84290 1.93698 1.90117 1.92638 1.88928 1.96265 1.89684 1.91634 1.91268 1.91401 1.91381 1.91010 2.06833 2.12340 2.09140 2.10008 2.10592 2.07714 2.12415 2.07128 2.08769 -3.11488 0.01990 -0.02716 3.10763 0.02635 -3.12742 -3.06025 0.06916 -0.00474 3.13449 0.00629 -3.13009 -3.13270 0.01411 3.10437 -1.08528 1.01324 -0.04000 2.05353 -2.13113 0.00139 3.12295 -0.01254 3.13559 3.12520 -0.00985 -1.43264 1.70841 1.71277 -1.42936 0.00794 3.14104 -3.13740 -0.00429 -3.13030 0.00418 0.00439 3.13887 3.11186 -0.00601 0.00222 -3.11565 -2.91282 0.24033 0.19274 -2.93730 -0.00492 3.13104 -3.12091 0.01506 3.13640 0.00902 -0.00466 -3.13204 -3.13666 -0.00364 0.00440 3.13741 -2.13217 2.11406 0.00240 0.98464 -1.05231 3.11922 3.13932 -0.00045 0.00616 -3.13361 0.00299 3.14157 -3.13143 0.00715 -3.13139 -0.00109 -0.00385 3.12645 0.00163 3.13248 -3.13137 -0.00052 3.13837 -0.00024 -0.00505 3.13953 0.00819 3.13707 -3.12174 0.00713 3.12184 -0.00742 -0.00919 -3.13845 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00005 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00005 -0.00007 -0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00009 0.00004 -0.00012 -0.00005 -0.00018 -0.00011 -0.00006 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00020 -0.00022 0.00005 0.00003 0.00014 0.00007 -0.00012 -0.00018 0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00004 0.00016 0.00015 0.00015 0.00018 0.00017 0.00017 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 -0.00000 -0.00003 -0.00003 -0.00005 -0.00006 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00003 0.00001 0.00006 0.00004 -0.00011 -0.00005 -0.00015 -0.00009 -0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00005 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.30200 3.30395 2.56464 2.59918 2.62123 2.31509 2.67112 2.59386 1.90923 2.54141 2.55020 2.74972 2.51355 2.67036 2.82154 2.63697 2.65186 2.68938 2.81381 2.61980 2.63662 2.64266 2.80886 2.03608 2.61500 2.04596 2.62986 2.03650 2.63236 2.04526 2.62462 2.04741 2.61264 2.04590 2.05904 2.05786 2.06113 2.06049 2.64139 2.63313 2.04541 2.23502 2.00244 2.04457 1.95812 2.08884 2.23622 1.83660 2.12109 2.08901 2.07308 2.05525 2.14701 2.08091 2.37790 1.80388 2.10100 2.09904 2.10743 2.07671 1.94812 2.04381 2.29104 2.16406 2.07977 2.03929 1.87803 2.15085 2.25429 2.08794 2.10257 2.09264 2.10344 2.08246 2.09727 2.10764 2.09789 2.07757 2.10282 2.08914 2.09120 2.07499 2.08433 2.12386 2.08117 2.10945 2.09256 1.84290 1.93697 1.90119 1.92636 1.88928 1.96265 1.89684 1.91633 1.91269 1.91401 1.91382 1.91010 2.06834 2.12339 2.09140 2.10009 2.10592 2.07713 2.12415 2.07129 2.08768 -3.11508 0.01968 -0.02711 3.10766 0.02649 -3.12735 -3.06037 0.06898 -0.00471 3.13454 0.00629 -3.13011 -3.13271 0.01407 3.10452 -1.08513 1.01340 -0.03983 2.05371 -2.13096 0.00132 3.12291 -0.01258 3.13557 3.12518 -0.00985 -1.43266 1.70838 1.71272 -1.42942 0.00793 3.14104 -3.13738 -0.00428 -3.13028 0.00420 0.00439 3.13887 3.11190 -0.00600 0.00228 -3.11561 -2.91293 0.24028 0.19259 -2.93738 -0.00496 3.13103 -3.12092 0.01507 3.13639 0.00901 -0.00466 -3.13204 -3.13665 -0.00364 0.00440 3.13741 -2.13217 2.11408 0.00243 0.98467 -1.05227 3.11927 3.13932 -0.00045 0.00617 -3.13360 0.00299 3.14157 -3.13143 0.00715 -3.13139 -0.00109 -0.00384 3.12646 0.00163 3.13249 -3.13137 -0.00052 3.13837 -0.00024 -0.00505 3.13952 0.00819 3.13706 -3.12174 0.00713 3.12184 -0.00742 -0.00919 -3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001163 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.909189e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7473 1.7484 1.3572 1.3754 1.3871 1.2251 1.4135 1.3726 1.0103 1.3449 1.3495 1.4551 1.3301 1.4131 1.4931 1.3954 1.4033 1.4232 1.489 1.3863 1.3952 1.3984 1.4864 1.0774 1.3838 1.0827 1.3917 1.0777 1.393 1.0823 1.3889 1.0834 1.3825 1.0826 1.0896 1.089 1.0907 1.0904 1.3978 1.3934 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.0571 114.7311 117.145 112.1915 119.6819 128.1264 105.2305 121.5296 119.6915 118.7786 117.7573 123.0145 119.2271 136.2431 103.3549 120.3792 120.2661 120.747 118.9868 111.6182 117.1016 131.2675 123.9914 119.1624 116.8426 107.6038 123.2339 129.1615 119.6302 120.4684 119.8996 120.518 119.316 120.1647 120.7587 120.1998 119.0366 120.4828 119.6986 119.8167 118.888 119.4233 121.6886 119.242 120.8628 119.895 105.5901 110.9805 108.9289 110.3733 108.2479 112.4517 108.6811 109.7981 109.5884 109.6645 109.6535 109.4405 118.5067 121.6616 119.8285 120.3257 120.6602 119.0112 121.7049 118.6756 119.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 -178.4697 1.1403 -1.5562 178.0538 1.5099 -179.1877 -175.3396 3.9627 -0.2719 179.5929 0.3602 -179.3408 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463005505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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8.310220 9.906894 9.138643 9.776265 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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0.1652882 0.1463360 0.0865409 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= 693 693 693 693 693 MxSgAt= 39 MxSgA2= 39. 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= 682 RedAO= T EigKep= 1.02D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 8.61D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 -1.96642052e+00 -3.11769987e-01 -8.42320792e-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 28 29 30 31 32 33 34 35 36 37 38 39 17 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002390216 0.004018270 -0.015116585 -0.002694419 0.015350958 0.002388390 0.013138935 -0.003975917 0.001002830 0.009094300 -0.001889495 -0.010920015 0.010501103 0.004023275 0.010072821 0.000528443 -0.017133266 -0.000613964 0.000632727 0.005167779 0.000596041 -0.009863046 -0.006712902 0.002590967 -0.008484488 0.017601171 -0.004245592 0.000596381 0.002752811 0.000023907 0.002744646 -0.001683325 -0.000241843 0.004295166 -0.000678743 0.000162936 0.000228490 -0.001215140 -0.000221142 0.010759193 0.002728368 -0.001748463 -0.005018423 0.008247988 0.000301280 0.000590575 -0.011750075 0.003281922 0.004287403 0.003567405 0.000354628 -0.003187867 -0.004811031 -0.000157705 0.001046645 -0.003566515 -0.003857495 0.000692809 -0.001225808 0.004954143 -0.007860010 0.002129432 -0.000555690 0.001031653 -0.005870763 0.000162092 -0.014717480 0.000538822 0.000800602 -0.008241032 -0.002059343 0.001202367 0.000974737 -0.003552610 0.003518799 0.000417980 0.001253899 0.005213955 0.001175063 -0.004837915 0.001937713 -0.000794826 0.003270352 -0.000957591 0.000780902 -0.000172594 -0.000166906 0.001082061 -0.000382402 0.000127709 -0.002053056 0.000553616 -0.000148691 -0.000690133 -0.000017027 -0.000691941 0.000226087 -0.000613148 0.000972864 0.000384331 0.000191988 -0.000443306 0.001359103 -0.000644093 0.000123452 0.000153571 -0.002045055 0.000733494 -0.000239031 0.001861429 0.001207755 -0.000322954 0.000572453 -0.002238860 -0.000165322 0.001007153 0.000595123 0.017601171 0.005094749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2152.98214065874 -2152.98214176123 -0.000001102490 -2152.98214176027 0.000000000960 -2152.98214176957 -0.000000009301 -2152.98214176989 -0.000000000317 -2152.98214176970 0.000000000191 -2152.98214177024 -0.000000000544 -2152.98214176990 0.000000000340 -2152.98214176977 0.000000000135 -2152.98214177 9 2.146181910889e+03 -1.066940345236e+04 3.572060665326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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) PT373978.100S 2022-09-14T00:27:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.193590 0.424383 -0.177479 -0.027400 0.010149 -0.328319 -0.134254 0.135276 -0.175229 0.382604 0.440700 0.157662 0.808066 -0.185161 0.040584 -0.090947 -0.301726 -0.097497 -0.878586 -0.890576 -0.360127 -0.063099 -0.295793 -0.273733 0.198778 -0.727253 0.164497 0.309786 0.145699 0.127685 0.180613 0.145231 0.132519 0.203716 0.134743 0.153049 0.182177 0.185032 0.150640 -0.00000 -101.56555 -101.56395 -24.70894 -24.70579 -24.69102 -19.10473 -14.43154 -14.36812 -14.36738 -10.36075 -10.30091 -10.26346 -10.25873 -10.25820 -10.24383 -10.24086 -10.23894 -10.23769 -10.21179 -10.20967 -10.20865 -10.20524 -10.20481 -10.20131 -10.19335 -10.18964 -10.18644 -9.48015 -9.47863 -7.24492 -7.24342 -7.23500 -7.23442 -7.23346 -7.23286 -1.27480 -1.22895 -1.21658 -1.09535 -1.05981 -0.96083 -0.92725 -0.89110 -0.87973 -0.86830 -0.85445 -0.83035 -0.79224 -0.77652 -0.76540 -0.76239 -0.73873 -0.71689 -0.67182 -0.65686 -0.64142 -0.63514 -0.61780 -0.60598 -0.59791 -0.58427 -0.56855 -0.56292 -0.55731 -0.54775 -0.52171 -0.51998 -0.51482 -0.50878 -0.50447 -0.49280 -0.48052 -0.47288 -0.46116 -0.45820 -0.45601 -0.45247 -0.44994 -0.44601 -0.44561 -0.43827 -0.43442 -0.43043 -0.42528 -0.42174 -0.41719 -0.41219 -0.39928 -0.39403 -0.37825 -0.37619 -0.36106 -0.35611 -0.34597 -0.34132 -0.33625 -0.32204 -0.31677 -0.29737 -0.28462 -0.27725 -0.27566 -0.27059 -0.26056 -0.23371 -0.05514 -0.04556 -0.04048 -0.03246 -0.02816 -0.01646 -0.01184 -0.00387 0.00025 0.01336 0.01731 0.01943 0.02494 0.02674 0.03062 0.03191 0.03295 0.03624 0.04120 0.04854 0.05218 0.05377 0.05661 0.06401 0.06826 0.06906 0.06957 0.07187 0.07665 0.08050 0.08550 0.08762 0.09260 0.09495 0.10158 0.10386 0.10485 0.11158 0.11210 0.11693 0.11910 0.12430 0.12632 0.13142 0.13309 0.13541 0.13807 0.13961 0.14121 0.14277 0.14639 0.15198 0.15201 0.15496 0.15559 0.15804 0.16253 0.16575 0.16993 0.17112 0.17333 0.17424 0.17741 0.17989 0.18233 0.18338 0.18546 0.18895 0.19293 0.19749 0.20012 0.20086 0.20300 0.20628 0.20741 0.21116 0.21403 0.21776 0.21997 0.22382 0.22602 0.22802 0.23156 0.23297 0.23493 0.23711 0.24146 0.24394 0.24624 0.24907 0.25077 0.25313 0.25511 0.25656 0.25947 0.26277 0.26711 0.26867 0.27140 0.27622 0.28023 0.28146 0.28524 0.28777 0.28898 0.29222 0.29670 0.30052 0.30229 0.30553 0.30730 0.31200 0.31453 0.31922 0.32362 0.32435 0.33392 0.33546 0.33894 0.34237 0.34974 0.35156 0.35773 0.36328 0.36762 0.37072 0.37272 0.37502 0.38425 0.38548 0.39001 0.39482 0.40184 0.40236 0.40652 0.40984 0.41775 0.42640 0.43142 0.43649 0.44281 0.44583 0.45675 0.45967 0.46186 0.46504 0.46922 0.47383 0.48082 0.48445 0.48623 0.49421 0.49992 0.50688 0.51361 0.51590 0.52292 0.53039 0.53470 0.53719 0.54009 0.55318 0.56132 0.56445 0.57250 0.57732 0.58548 0.58966 0.59697 0.59732 0.60340 0.60733 0.61174 0.61525 0.61984 0.62169 0.63279 0.63473 0.64096 0.64803 0.65125 0.65724 0.66403 0.66643 0.67025 0.67348 0.67753 0.68211 0.69081 0.69364 0.69583 0.70358 0.70667 0.71161 0.71456 0.72056 0.72226 0.72567 0.73254 0.73782 0.74627 0.74744 0.75103 0.75857 0.77496 0.77696 0.78341 0.80057 0.80162 0.81347 0.82205 0.82989 0.83122 0.84352 0.84911 0.85345 0.85747 0.86055 0.86283 0.86970 0.87260 0.87751 0.88624 0.89082 0.89606 0.89887 0.90163 0.90563 0.91896 0.92405 0.92800 0.93297 0.93818 0.94094 0.94568 0.95671 0.95812 0.96394 0.96841 0.97521 0.98111 0.98433 0.99138 0.99693 1.00213 1.00339 1.01633 1.02073 1.02539 1.03915 1.04467 1.05035 1.06284 1.06583 1.07101 1.09042 1.09829 1.11443 1.12086 1.12484 1.13025 1.13796 1.14694 1.16177 1.16829 1.17301 1.18047 1.19433 1.19564 1.21435 1.22901 1.24108 1.24853 1.26500 1.27306 1.27924 1.28428 1.29108 1.29629 1.30424 1.31428 1.32050 1.33536 1.34980 1.36514 1.38392 1.38900 1.39667 1.40385 1.41695 1.42539 1.44432 1.44564 1.47025 1.47365 1.48731 1.49111 1.49510 1.50078 1.50391 1.50799 1.51299 1.51716 1.53052 1.53628 1.54138 1.54517 1.54712 1.55635 1.56071 1.57346 1.58485 1.59013 1.60138 1.61024 1.61189 1.62180 1.62640 1.63298 1.64039 1.64179 1.65914 1.66283 1.67121 1.68660 1.69492 1.70291 1.71691 1.72694 1.73128 1.73658 1.73737 1.75688 1.77408 1.78052 1.79520 1.79870 1.80630 1.82407 1.83952 1.84712 1.85600 1.85929 1.87185 1.87609 1.88388 1.89071 1.89850 1.90845 1.91282 1.92440 1.93900 1.95162 1.95541 1.95570 1.96697 1.97664 1.98023 1.98608 2.00470 2.01669 2.02595 2.03529 2.03874 2.04315 2.05071 2.05486 2.06363 2.07005 2.08383 2.10011 2.10348 2.12604 2.13446 2.13916 2.14527 2.15585 2.17066 2.18224 2.21831 2.22627 2.23176 2.26038 2.27254 2.28166 2.29124 2.30890 2.32009 2.32556 2.33658 2.36354 2.36517 2.37754 2.39486 2.40470 2.42392 2.43254 2.43762 2.44131 2.45013 2.45811 2.47270 2.48157 2.49148 2.50116 2.54647 2.54988 2.55653 2.57450 2.57809 2.59267 2.60548 2.62453 2.63600 2.65182 2.66786 2.69864 2.70207 2.70888 2.71326 2.71915 2.72058 2.72515 2.73972 2.74398 2.74983 2.75828 2.76798 2.77141 2.78014 2.79047 2.79800 2.80114 2.83331 2.84387 2.85362 2.85518 2.86161 2.86785 2.87402 2.89169 2.89909 2.91465 2.92500 2.93645 2.94278 2.95039 2.96342 2.98795 3.00277 3.00776 3.01579 3.02464 3.05012 3.06596 3.09348 3.10696 3.11569 3.13980 3.16406 3.16871 3.19069 3.20587 3.22134 3.25433 3.29333 3.30626 3.35114 3.35290 3.35962 3.36746 3.38400 3.42047 3.42691 3.46920 3.50643 3.54276 3.57798 3.58495 3.62914 3.63487 3.67588 3.69088 3.69925 3.70063 3.72969 3.74477 3.77335 3.77817 3.78902 3.79716 3.82075 3.84324 3.84873 3.85592 3.85788 3.88629 3.90914 3.93963 3.96286 3.98177 3.98204 3.98855 4.00981 4.06662 4.07747 4.08976 4.12513 4.13274 4.14344 4.19937 4.21421 4.29623 4.36652 4.38367 4.59338 4.78180 4.82475 4.85040 4.86746 4.88398 4.91962 4.97520 5.07918 5.14718 5.31487 5.42500 5.81560 6.33512 6.38822 6.43152 6.44998 6.45183 6.51006 6.62735 6.68805 6.74481 9.79186 9.82055 23.51526 23.65585 23.67684 23.75407 23.87459 23.89831 23.91087 23.91640 23.91969 23.94156 23.95354 24.00372 24.03778 24.06685 24.09657 24.10237 24.16008 24.18612 25.88760 25.96624 26.12829 26.21840 26.65950 26.85565 35.49225 35.56633 35.66810 50.05229 66.77193 66.80112 66.84934 215.78658 215.81964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.139717 0.417015 -0.182015 -0.035975 0.002281 -0.326727 -0.121903 0.122232 -0.174085 0.821624 0.289345 0.156099 0.840967 -0.278595 0.048816 -0.102717 -0.277388 -0.008874 -1.971140 -1.031230 -0.349241 -0.150515 -0.197571 -0.272851 0.934506 -0.778118 0.410674 0.300133 0.149405 0.129673 0.183890 0.151233 0.134554 0.210765 0.137685 0.154695 0.183830 0.186046 0.153759 -0.00000 -2.11310634e+00 -3.63007730e-01 -7.44930895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3710 -0.9227 -1.8934 5.7692 -138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837 24.8864 -21.4900 -3.3964 0.3536 0.3958 0.9837 -307.7454 -36.1740 -2.7646 -37.3476 -33.6590 -24.8067 8.3257 -10.8397 5.6337 6.7971 -6217.4733 -6517.1193 -915.1543 -82.3321 114.2381 -35.2622 9.1343 -14.2005 -5.3128 -2722.4145 -1467.3335 -1254.1338 -12.5294 3.2647 12.2654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2152.9821418 3.588E-9 2.725E-6 15.4762491,-12.3273269,-3.1489221,9.6580108,-1.239421,2.6785558 C01 [X(C18H12Cl2F3N3O1)] -2.1561672 -0.1879406 0.6837663 -0.000000450 0.000000614 0.000000487 0.000000012 0.000000283 -0.000001274 -0.000006001 0.000002086 -0.000000392 -0.000000315 -0.000000481 0.000001763 -0.000004338 -0.000001901 -0.000001888 -0.000001464 -0.000001027 0.000002715 0.000004366 0.000004826 0.000007581 -0.000000062 0.000004867 -0.000003021 -0.000001325 0.000007586 0.000003629 0.000000336 -0.000000091 0.000000965 0.000001240 -0.000000768 -0.000002018 -0.000001212 -0.000000449 0.000006379 0.000000015 -0.000000890 -0.000003849 -0.000004187 -0.000004385 -0.000001357 -0.000005244 -0.000001763 -0.000006837 0.000007907 -0.000008066 -0.000002116 -0.000002999 0.000000499 -0.000000094 0.000001344 -0.000001472 -0.000000520 0.000000563 -0.000001096 0.000004897 -0.000000126 0.000001596 0.000002200 0.000009560 -0.000003165 0.000001176 -0.000002466 0.000001066 0.000000205 0.000005736 0.000002201 -0.000003949 -0.000001604 -0.000000924 0.000000354 0.000000435 -0.000000692 -0.000002960 -0.000000063 -0.000004486 -0.000001725 0.000000180 0.000001486 0.000001620 -0.000000596 0.000000507 -0.000002217 -0.000000110 0.000000082 0.000000048 0.000000123 0.000000478 0.000000042 0.000000374 0.000000344 0.000000399 -0.000000058 0.000000455 -0.000001235 -0.000000104 0.000000400 0.000000022 -0.000000795 0.000000329 0.000001540 -0.000000143 -0.000000441 0.000000131 0.000001467 -0.000000018 -0.000000160 0.000000066 0.000000876 0.000000088 -0.000000005 0.000000315 -0.000000624 -0.000000055 0.000001221 -0.000000003 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0243,3.0204,-2.4898;.8785,4.7644,.2295;4.9417,-3.3461,.6918;-1.5007,.6541,-1.6304;-1.4276,1.2442,.488;-1.5307,-3.5805,.3448;-.3211,-1.6313,.2966;-4.9434,-1.298,.1624;-4.4428,-.0947,-.1694;2.0486,-1.1604,.4316;1.0052,-2.1122,.3853;-2.755,-1.5907,.1509;1.7714,.3056,.3729;-3.1226,-.2561,-.1791;-1.4847,-2.3587,.2679;-3.9745,-2.2171,.3569;3.3719,-1.5901,.5391;1.3212,-3.4785,.4366;1.5603,.9327,-.8555;1.7184,1.0706,1.5423;3.6493,-2.9448,.5899;2.6455,-3.8942,.5373;-2.2986,.9261,-.5436;-6.3835,-1.4736,.2736;1.2948,2.2985,-.9217;1.4543,2.4328,1.4818;1.2369,3.0534,.2533;-.4067,-.6246,.2985;-4.1771,-3.2423,.6191;4.1811,-.8718,.5751;.5264,-4.2055,.404;1.5881,.3579,-1.7721;1.8767,.5947,2.5027;-2.9049,1.8048,-.7614;2.8957,-4.9467,.5773;-6.5905,-2.516,.511;-6.7739,-.8325,1.065;-6.8578,-1.2118,-.6726;1.4043,3.026,2.3857; Gaussian 16 GINC-DUBNIO APULGAR Optimization bixafen CONF11 gas EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0243,3.0204,-2.4898;.8785,4.7644,.2295;4.9417,-3.3461,.6918;-1.5007,.6541,-1.6304;-1.4276,1.2442,.488;-1.5307,-3.5805,.3448;-.3211,-1.6313,.2965;-4.9434,-1.298,.1624;-4.4428,-.0947,-.1694;2.0486,-1.1604,.4316;1.0052,-2.1122,.3853;-2.755,-1.5907,.1509;1.7714,.3056,.3729;-3.1226,-.2561,-.1791;-1.4847,-2.3587,.2679;-3.9745,-2.2171,.3569;3.3719,-1.5901,.5391;1.3212,-3.4785,.4366;1.5603,.9327,-.8555;1.7184,1.0706,1.5423;3.6493,-2.9448,.5899;2.6455,-3.8942,.5373;-2.2986,.9261,-.5436;-6.3835,-1.4736,.2736;1.2948,2.2985,-.9217;1.4543,2.4328,1.4818;1.2369,3.0534,.2533;-.4067,-.6246,.2985;-4.1771,-3.2423,.6191;4.1811,-.8718,.5751;.5264,-4.2055,.404;1.5881,.3579,-1.7721;1.8767,.5947,2.5027;-2.9049,1.8048,-.7614;2.8957,-4.9467,.5773;-6.5905,-2.516,.511;-6.7739,-.8325,1.065;-6.8578,-1.2118,-.6726;1.4043,3.026,2.3857; Optimization bixafen CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/gas/CONF11/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7473 1.7484 1.3572 1.3754 1.3871 1.2251 1.4135 1.3726 1.0103 1.3449 1.3495 1.4551 1.3301 1.4131 1.4931 1.3954 1.4033 1.4232 1.489 1.3863 1.3952 1.3984 1.4864 1.0774 1.3838 1.0827 1.3917 1.0777 1.393 1.0823 1.3889 1.0834 1.3825 1.0826 1.0896 1.089 1.0907 1.0904 1.3978 1.3934 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.0571 114.7311 117.145 112.1915 119.6819 128.1264 105.2305 121.5296 119.6915 118.7786 117.7573 123.0145 119.2271 136.2431 103.3549 120.3792 120.2661 120.747 118.9868 111.6182 117.1016 131.2675 123.9914 119.1624 116.8426 107.6038 123.2339 129.1615 119.6302 120.4684 119.8996 120.518 119.316 120.1647 120.7587 120.1998 119.0366 120.4828 119.6986 119.8167 118.888 119.4233 121.6886 119.242 120.8628 119.895 105.5901 110.9805 108.9289 110.3733 108.2479 112.4517 108.6811 109.7981 109.5884 109.6645 109.6535 109.4405 118.5067 121.6616 119.8285 120.3257 120.6602 119.0112 121.7049 118.6756 119.6156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 -178.4697 1.1403 -1.5562 178.0538 1.5099 -179.1877 -175.3396 3.9627 -0.2719 179.5929 0.3602 -179.3408 -179.4905 0.8085 177.8671 -62.182 58.0544 -2.2921 117.6589 -122.1047 0.0794 178.9317 -0.7185 179.6562 179.061 -0.5643 -82.084 97.8849 98.1346 -81.8965 0.4547 179.9685 -179.7597 -0.246 -179.3531 0.2397 0.2515 179.8443 178.2967 -0.3441 0.1272 -178.5135 -166.8924 13.77 11.043 -168.2946 -0.2822 179.3952 -178.8147 0.8627 179.7023 0.5168 -0.2672 -179.4526 -179.7173 -0.2088 0.252 179.7605 -122.1646 121.1268 0.1376 56.4159 -60.2927 178.7181 179.8697 -0.026 0.3532 -179.5426 0.1714 179.9988 -179.4179 0.4094 -179.4154 -0.0623 -0.2206 179.1325 0.0935 179.4782 -179.4144 -0.0298 179.8154 -0.0137 -0.2894 179.8815 0.4694 179.7409 -178.8628 0.4087 178.8684 -0.4252 -0.5263 -179.8199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00112 0.00245 0.00351 0.00642 0.00826 0.00864 0.01390 0.01470 0.01562 0.01596 0.01737 0.01758 0.01778 0.01827 0.01880 0.02064 0.02194 0.02236 0.02308 0.02565 0.02612 0.02706 0.02733 0.02793 0.02905 0.03139 0.03163 0.03482 0.04875 0.05274 0.05591 0.05998 0.06066 0.07682 0.10115 0.10506 0.11127 0.11400 0.11609 0.11782 0.11965 0.12312 0.13221 0.13767 0.14497 0.15019 0.15773 0.16057 0.16502 0.17131 0.17637 0.17854 0.18377 0.18583 0.19099 0.19346 0.19451 0.19627 0.20002 0.20325 0.20928 0.21581 0.22123 0.22442 0.23417 0.23975 0.24987 0.25803 0.27457 0.29021 0.30894 0.31408 0.31786 0.31930 0.33029 0.33780 0.33908 0.34262 0.34439 0.34557 0.34882 0.35795 0.36026 0.36110 0.36159 0.36202 0.36885 0.37207 0.37509 0.39052 0.39644 0.39990 0.41290 0.41957 0.42304 0.42893 0.43050 0.45466 0.46161 0.46319 0.46869 0.46899 0.47431 0.49163 0.50519 0.51048 0.56080 0.56822 0.77827 1.21514 Angle between quadratic step and forces= 77.20 degrees. 1 2 0.00024536 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.30201 3.30395 2.56465 2.59919 2.62123 2.31508 2.67112 2.59385 1.90923 2.54141 2.55019 2.74972 2.51355 2.67036 2.82154 2.63697 2.65186 2.68937 2.81381 2.61981 2.63662 2.64265 2.80886 2.03608 2.61500 2.04596 2.62986 2.03650 2.63236 2.04526 2.62462 2.04741 2.61264 2.04590 2.05904 2.05786 2.06113 2.06049 2.64139 2.63312 2.04540 2.23502 2.00243 2.04457 1.95811 2.08884 2.23623 1.83662 2.12109 2.08901 2.07308 2.05525 2.14701 2.08091 2.37789 1.80388 2.10101 2.09904 2.10743 2.07671 1.94811 2.04381 2.29105 2.16406 2.07978 2.03929 1.87804 2.15084 2.25429 2.08794 2.10257 2.09264 2.10344 2.08246 2.09727 2.10764 2.09788 2.07758 2.10282 2.08914 2.09120 2.07499 2.08433 2.12387 2.08117 2.10945 2.09256 1.84290 1.93698 1.90117 1.92638 1.88928 1.96265 1.89684 1.91634 1.91268 1.91401 1.91381 1.91010 2.06833 2.12340 2.09140 2.10008 2.10592 2.07714 2.12415 2.07128 2.08769 -3.11488 0.01990 -0.02716 3.10763 0.02635 -3.12742 -3.06025 0.06916 -0.00474 3.13449 0.00629 -3.13009 -3.13270 0.01411 3.10437 -1.08528 1.01324 -0.04000 2.05353 -2.13113 0.00139 3.12295 -0.01254 3.13559 3.12520 -0.00985 -1.43264 1.70841 1.71277 -1.42936 0.00794 3.14104 -3.13740 -0.00429 -3.13030 0.00418 0.00439 3.13887 3.11186 -0.00601 0.00222 -3.11565 -2.91282 0.24033 0.19274 -2.93730 -0.00492 3.13104 -3.12091 0.01506 3.13640 0.00902 -0.00466 -3.13204 -3.13666 -0.00364 0.00440 3.13741 -2.13217 2.11406 0.00240 0.98464 -1.05231 3.11922 3.13932 -0.00045 0.00616 -3.13361 0.00299 3.14157 -3.13143 0.00715 -3.13139 -0.00109 -0.00385 3.12645 0.00163 3.13248 -3.13137 -0.00052 3.13837 -0.00024 -0.00505 3.13953 0.00819 3.13707 -3.12174 0.00713 3.12184 -0.00742 -0.00919 -3.13845 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00022 -0.00026 0.00004 0.00001 0.00013 0.00007 -0.00014 -0.00020 0.00002 0.00006 0.00001 -0.00002 -0.00004 -0.00007 0.00028 0.00028 0.00028 0.00034 0.00033 0.00033 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00006 0.00007 0.00005 0.00006 -0.00017 -0.00011 -0.00016 -0.00010 -0.00003 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00022 -0.00026 0.00004 0.00001 0.00013 0.00007 -0.00014 -0.00020 0.00002 0.00006 0.00001 -0.00002 -0.00004 -0.00007 0.00028 0.00028 0.00028 0.00034 0.00033 0.00033 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00006 0.00007 0.00005 0.00006 -0.00017 -0.00011 -0.00016 -0.00010 -0.00003 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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 3.30200 3.30396 2.56463 2.59919 2.62121 2.31508 2.67112 2.59387 1.90923 2.54141 2.55020 2.74972 2.51355 2.67036 2.82154 2.63696 2.65186 2.68938 2.81381 2.61980 2.63661 2.64266 2.80887 2.03608 2.61500 2.04596 2.62985 2.03650 2.63236 2.04526 2.62462 2.04741 2.61264 2.04590 2.05904 2.05786 2.06113 2.06049 2.64139 2.63312 2.04541 2.23502 2.00244 2.04457 1.95812 2.08885 2.23622 1.83661 2.12109 2.08901 2.07308 2.05525 2.14702 2.08090 2.37791 1.80388 2.10100 2.09904 2.10744 2.07671 1.94812 2.04380 2.29104 2.16405 2.07977 2.03930 1.87803 2.15084 2.25430 2.08795 2.10256 2.09264 2.10344 2.08246 2.09727 2.10764 2.09789 2.07757 2.10282 2.08914 2.09120 2.07499 2.08434 2.12385 2.08117 2.10945 2.09256 1.84290 1.93697 1.90118 1.92638 1.88928 1.96265 1.89683 1.91633 1.91269 1.91401 1.91382 1.91010 2.06834 2.12339 2.09140 2.10009 2.10592 2.07713 2.12415 2.07129 2.08768 -3.11511 0.01965 -0.02712 3.10763 0.02649 -3.12734 -3.06039 0.06897 -0.00473 3.13455 0.00630 -3.13011 -3.13274 0.01404 3.10465 -1.08500 1.01352 -0.03967 2.05386 -2.13080 0.00134 3.12289 -0.01258 3.13558 3.12517 -0.00985 -1.43262 1.70842 1.71277 -1.42937 0.00794 3.14104 -3.13739 -0.00428 -3.13027 0.00421 0.00439 3.13887 3.11192 -0.00593 0.00227 -3.11559 -2.91299 0.24022 0.19258 -2.93739 -0.00496 3.13104 -3.12095 0.01505 3.13640 0.00902 -0.00466 -3.13204 -3.13666 -0.00365 0.00440 3.13741 -2.13211 2.11412 0.00247 0.98469 -1.05226 3.11927 3.13932 -0.00045 0.00617 -3.13360 0.00299 3.14157 -3.13143 0.00715 -3.13139 -0.00109 -0.00385 3.12646 0.00163 3.13248 -3.13137 -0.00051 3.13837 -0.00024 -0.00505 3.13952 0.00819 3.13707 -3.12175 0.00713 3.12185 -0.00742 -0.00919 -3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001469 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.211831e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.7473 1.7484 1.3572 1.3754 1.3871 1.2251 1.4135 1.3726 1.0103 1.3449 1.3495 1.4551 1.3301 1.4131 1.4931 1.3954 1.4033 1.4232 1.489 1.3863 1.3952 1.3984 1.4864 1.0774 1.3838 1.0827 1.3917 1.0777 1.393 1.0823 1.3889 1.0834 1.3825 1.0826 1.0896 1.089 1.0907 1.0904 1.3978 1.3934 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.0571 114.7311 117.145 112.1915 119.6819 128.1264 105.2305 121.5296 119.6915 118.7786 117.7573 123.0145 119.2271 136.2431 103.3549 120.3792 120.2661 120.747 118.9868 111.6182 117.1016 131.2675 123.9914 119.1624 116.8426 107.6038 123.2339 129.1615 119.6302 120.4684 119.8996 120.518 119.316 120.1647 120.7587 120.1998 119.0366 120.4828 119.6986 119.8167 118.888 119.4233 121.6886 119.242 120.8628 119.895 105.5901 110.9805 108.9289 110.3733 108.2479 112.4517 108.6811 109.7981 109.5884 109.6645 109.6535 109.4405 118.5067 121.6616 119.8285 120.3257 120.6602 119.0112 121.7049 118.6756 119.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 -178.4697 1.1403 -1.5562 178.0538 1.5099 -179.1877 -175.3396 3.9627 -0.2719 179.5929 0.3602 -179.3408 -179.4905 0.8085 177.8671 -62.182 58.0544 -2.2921 117.6589 -122.1047 0.0794 178.9317 -0.7185 179.6562 179.061 -0.5643 -82.084 97.8849 98.1346 -81.8965 0.4547 179.9685 -179.7597 -0.246 -179.3531 0.2397 0.2515 179.8443 178.2967 -0.3441 0.1272 -178.5135 -166.8924 13.77 11.043 -168.2946 -0.2822 179.3952 -178.8147 0.8627 179.7023 0.5168 -0.2672 -179.4526 -179.7173 -0.2088 0.252 179.7605 -122.1646 121.1268 0.1376 56.4159 -60.2927 178.7181 179.8697 -0.026 0.3532 -179.5426 0.1714 179.9988 -179.4179 0.4094 -179.4154 -0.0623 -0.2206 179.1325 0.0935 179.4782 -179.4144 -0.0298 179.8154 -0.0137 -0.2894 179.8815 0.4694 179.7409 -178.8628 0.4087 178.8684 -0.4252 -0.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2798.2251471171 39 39 39 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 -0.0464127394 0.000000 3.233819 0.000000 8.124135 9.083155 0.000000 3.565582 5.100469 7.930903 0.000000 4.246628 4.216252 7.853717 2.200303 0.000000 7.624679 8.686568 6.486011 4.672761 4.828008 0.000000 5.586812 6.507624 5.549202 3.213723 3.087055 2.294583 0.000000 7.829193 8.405507 10.108900 4.344802 4.350842 4.109630 4.636242 0.000000 6.706543 7.217147 9.969101 3.369217 3.364007 4.571171 4.423482 1.344855 0.000000 5.202210 6.042638 3.635266 4.487960 4.227217 4.321610 2.419771 6.998495 6.605711 0.000000 5.883058 6.879557 4.136793 4.242041 4.146621 2.930608 1.413496 6.008113 5.835959 1.413094 0.000000 6.520657 7.320984 7.912875 3.128219 3.148443 2.344305 2.438633 2.207879 2.278022 4.830999 3.803376 0.000000 4.015418 4.549642 4.846366 3.852434 3.335850 5.099680 2.852321 6.906797 6.250664 1.493095 2.536306 4.912584 0.000000 5.768090 6.432817 8.679848 2.359061 2.359854 3.722982 3.156909 2.125486 1.330115 5.285052 4.560916 1.423155 4.956918 0.000000 6.544891 7.505058 6.515663 3.561089 3.610136 1.225089 1.372607 3.619171 3.750654 3.734588 2.504806 1.489006 4.208539 2.702528 0.000000 7.779652 8.503520 8.993668 4.279369 4.299391 2.798412 3.700595 1.349502 2.236239 6.115550 4.980846 1.386342 6.275303 2.204259 2.495391 0.000000 5.995211 6.833195 2.360362 5.786638 5.574112 5.294812 3.701099 8.328864 7.987948 1.395423 2.428473 6.139140 2.486491 6.668812 4.924493 7.375312 0.000000 7.133574 8.257384 3.631900 5.414266 5.464677 2.855275 2.475625 6.638872 6.711292 2.429522 1.403302 4.501211 3.811257 5.523630 3.025831 5.444469 2.789536 0.000000 2.704987 4.040322 5.668887 3.169803 3.290795 5.600382 3.382420 6.950512 6.128908 2.505193 3.334520 5.099220 1.395240 4.878482 4.622506 6.482647 3.404592 4.602725 0.000000 4.532307 4.009179 5.533534 4.538952 3.322476 5.798578 3.607122 7.203682 6.499850 2.513944 3.460815 5.387907 1.398433 5.306412 4.862490 6.680023 3.289285 4.698288 2.406947 0.000000 7.208298 8.199994 1.357154 6.663658 6.582803 5.224609 4.192236 8.759442 8.612873 2.402387 2.779647 6.560556 3.760146 7.326571 5.177347 7.661960 1.383798 2.393311 4.635547 4.556198 0.000000 7.720317 8.842429 2.365763 6.525107 6.557144 4.192457 3.738871 8.029434 8.073421 2.800191 2.426808 5.883957 4.292901 6.857125 4.414652 6.831548 2.415848 1.391660 5.139668 5.149595 1.382549 0.000000 4.383516 5.042262 8.497068 1.375433 1.387094 4.657127 3.340206 3.527074 2.404148 4.919608 4.583551 2.650506 4.217791 1.486385 3.480122 3.674149 6.297422 5.784841 3.871446 4.528560 7.186520 6.989125 0.000000 9.094423 9.573548 11.486636 5.656395 5.656332 5.290922 6.064571 1.455090 2.421562 8.439432 7.417081 3.632499 8.347353 3.510176 4.978138 2.522528 9.759696 7.963009 8.376711 8.586232 10.145026 9.351621 4.807641 0.000000 1.747346 2.753041 6.911259 3.319787 3.241928 6.644628 4.420279 7.281832 6.262082 3.789970 4.609416 5.716426 2.423851 5.156575 5.552569 7.056270 4.644334 5.934615 1.392985 2.785466 5.943206 6.504066 3.865060 8.637959 0.000000 4.037793 2.708568 6.795672 4.645578 3.271930 6.809046 4.590584 7.522616 6.624995 3.790367 4.696875 5.973107 2.419747 5.562031 5.750625 7.235920 4.555099 6.004396 2.779239 1.388890 5.876398 6.507022 4.522866 8.840322 2.412514 0.000000 2.751540 1.748377 7.407462 4.098699 3.229190 7.188665 4.937140 7.559030 6.507580 4.294907 5.172426 6.124826 2.801831 5.490396 6.057907 7.412649 5.118708 6.534940 2.414769 2.413468 6.473874 7.094571 4.202385 8.863713 1.397763 1.393387 0.000000 4.807171 5.540629 6.013848 2.559875 2.137960 3.162759 1.010320 4.588416 4.097594 2.516565 2.052711 2.543576 2.369555 2.782105 2.042109 3.907523 3.907331 3.339029 2.761499 2.989396 4.681759 4.479159 2.587154 6.036912 3.595670 3.769750 4.028780 0.000000 8.714461 9.477320 9.119756 5.235063 5.263684 2.681992 4.191502 2.139117 3.255710 6.567298 5.309242 2.229220 6.930598 3.266037 2.855370 1.077447 7.728097 5.506466 7.247272 7.362763 7.832104 6.854236 4.717699 2.848831 7.938319 8.041391 8.311522 4.601243 0.000000 5.874404 6.541664 2.591200 6.282967 5.995225 6.325800 4.574286 9.143747 8.690825 2.156739 3.414875 6.986169 2.689570 7.368297 5.865756 8.268712 1.082676 3.872077 3.488770 3.282259 2.140266 3.390331 6.816926 10.586076 4.541187 4.379213 4.917153 4.602757 8.688028 0.000000 7.799752 8.978556 4.507370 5.644833 5.790091 2.150828 2.712248 6.199229 6.474644 3.404488 2.147450 4.203451 4.679830 5.408649 2.733840 4.920821 3.867183 1.077668 5.390391 5.527519 3.372813 2.145995 5.934003 7.431554 6.682109 6.788917 7.295116 3.701964 4.806001 4.949730 0.000000 2.814613 4.891583 5.571109 3.106185 3.871440 5.451567 3.446910 7.010312 6.256644 2.715418 3.330997 5.133957 2.153432 5.010470 4.580836 6.488881 3.509748 4.434798 1.082306 3.392676 4.553629 4.952923 4.115623 8.431265 2.138997 3.861441 3.389848 3.038416 7.205358 3.707467 5.165968 0.000000 5.615689 4.852900 5.310637 5.337894 3.924214 5.805149 3.827833 7.454717 6.895788 2.720153 3.545424 5.635583 2.151920 5.736628 5.001594 6.837208 3.296064 4.600827 3.389929 1.083443 4.396457 4.960208 5.179091 8.802196 3.868894 2.144598 3.393257 3.399842 7.410787 3.343073 5.410140 4.291058 0.000000 4.461393 4.904677 9.498106 2.012798 2.014388 5.666939 4.427503 3.825744 2.514709 5.895194 5.652154 3.519161 5.040089 2.152578 4.517936 4.309320 7.253624 6.870886 4.550572 5.217397 8.206277 8.060581 1.089597 4.890797 4.231681 4.942582 4.443374 3.642397 5.384954 7.691731 7.018311 4.827282 5.914643 0.000000 8.739867 9.924574 2.600291 7.454671 7.551647 4.638327 4.628019 8.656577 8.829154 3.882701 3.412594 6.585992 5.375201 7.667759 5.097231 7.395910 3.390477 2.157459 6.197107 6.206887 2.139067 1.082642 7.920089 9.912589 7.569960 7.573182 8.176688 5.446483 7.275447 4.272907 2.488563 5.947168 5.954229 9.001308 0.000000 9.881427 10.434159 11.563523 6.367269 6.387202 5.173236 6.335228 2.078031 3.307327 8.745221 7.607467 3.961975 8.826246 4.196502 5.114021 2.637572 10.005371 7.970443 8.955266 9.108539 10.249079 9.338366 5.601924 1.088971 9.349383 9.494885 9.610098 6.470149 2.522629 10.896622 7.315538 8.964485 9.237871 5.819996 9.792945 0.000000 9.396405 9.517498 11.988021 6.105863 5.764405 5.963288 6.547311 2.093330 2.738913 8.851250 7.912826 4.190671 8.648452 3.900262 5.562345 3.202334 10.187543 8.539709 8.732805 8.715940 10.645623 9.918545 5.070343 1.090705 8.879930 8.862196 8.940444 6.416526 3.570578 10.965999 8.068988 8.910014 8.884634 5.025878 10.519779 1.781818 0.000000 9.129155 9.817360 12.068426 5.753090 6.071800 5.918119 6.621543 2.090458 2.708034 8.974777 7.984780 4.201797 8.823786 3.887058 5.574100 3.222450 10.308157 8.559530 8.688895 9.146942 10.723646 9.948528 5.037275 1.090364 8.879724 9.328241 9.196420 6.550228 3.602461 11.114452 8.040462 8.660629 9.467773 4.973245 10.518749 1.781418 1.780498 0.000000 4.890318 2.819171 7.482393 5.494926 3.846507 7.511748 5.388150 7.995821 7.103248 4.664735 5.528300 6.603667 3.403984 6.151660 6.467362 7.780602 5.346918 6.790738 3.861554 2.152621 6.626920 7.269558 5.167373 9.238938 3.388258 1.082381 2.139147 4.578555 8.577022 5.116809 7.549365 4.943693 2.479579 5.474030 8.310220 9.906894 9.138643 9.776265 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0587,-2.9714,2.0004;2.4418,-4.1919,-.9696;3.8144,4.7252,.0816;-1.0755,-1.3741,1.4184;-.8355,-1.5476,-.7619;-2.4152,2.9212,.1571;-.665,1.4525,-.0546;-4.9606,-.2861,-.194;-4.1129,-1.3185,-.0387;1.7341,1.7532,-.1526;.4489,2.3211,-.0017;-2.9679,.6508,-.0322;1.9209,.2845,-.3456;-2.906,-.768,.0593;-1.9956,1.7765,.0368;-4.3219,.9027,-.191;2.8607,2.5761,-.1266;.3297,3.7069,.1842;1.919,-.575,.7535;2.0995,-.2515,-1.6248;2.7083,3.9393,.0562;1.4617,4.5158,.2148;-1.7568,-1.6879,.2655;-6.3856,-.54,-.3429;2.0863,-1.9476,.5847;2.267,-1.6193,-1.7985;2.2571,-2.4746,-.6986;-.4372,.4829,-.2239;-4.8311,1.8468,-.2927;3.8514,2.1543,-.2405;-.6498,4.1418,.2969;1.7736,-.1824,1.7515;2.0991,.405,-2.4867;-2.0628,-2.7328,.3091;1.3762,5.5856,.3579;-6.9041,.4147,-.4175;-6.5641,-1.1261,-1.2453;-6.7517,-1.0893,.5249;2.397,-2.0381,-2.7881; 0.1652882 0.1463360 0.0865409 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= 682 RedAO= T EigKep= 1.02D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 8.61D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2152.98214177023 -2152.98214177009 0.000000000138 -2152.98214177 2 2.146181910795e+03 -1.066940345176e+04 3.572060664821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.30% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.60D+02 9.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 8.80D+01 1.72D+00. 117 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 8.23D-01 9.94D-02. 117 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 5.18D-03 7.39D-03. 117 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 1.82D-05 4.19D-04. 114 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 3.68D-08 1.29D-05. 71 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 5.73D-11 4.35D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 7.85D-14 1.94D-08. 1 vectors produced by pass 8 Test12= 6.01D-14 1.00D-09 XBig12= 1.17D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 774 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.041 9.408 322.204 -2.364 1.716 184.234 413.593 4.367 485.038 -7.119 0.942 317.905 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174403.100S 2022-09-14T03:48:19.000 -101.56555 -101.56395 -24.70894 -24.70579 -24.69102 -19.10473 -14.43154 -14.36812 -14.36738 -10.36075 -10.30091 -10.26346 -10.25873 -10.25820 -10.24383 -10.24086 -10.23894 -10.23769 -10.21179 -10.20967 -10.20865 -10.20524 -10.20481 -10.20131 -10.19335 -10.18964 -10.18644 -9.48015 -9.47863 -7.24492 -7.24342 -7.23500 -7.23442 -7.23346 -7.23286 -1.27480 -1.22895 -1.21658 -1.09535 -1.05981 -0.96083 -0.92725 -0.89110 -0.87973 -0.86830 -0.85445 -0.83035 -0.79224 -0.77652 -0.76540 -0.76239 -0.73873 -0.71689 -0.67182 -0.65686 -0.64142 -0.63514 -0.61780 -0.60598 -0.59791 -0.58427 -0.56855 -0.56292 -0.55731 -0.54775 -0.52171 -0.51998 -0.51482 -0.50878 -0.50447 -0.49280 -0.48052 -0.47288 -0.46116 -0.45820 -0.45601 -0.45247 -0.44994 -0.44601 -0.44561 -0.43827 -0.43442 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1.90845 1.91282 1.92440 1.93900 1.95162 1.95541 1.95570 1.96697 1.97664 1.98023 1.98608 2.00470 2.01669 2.02595 2.03529 2.03874 2.04315 2.05071 2.05486 2.06363 2.07005 2.08383 2.10011 2.10348 2.12604 2.13446 2.13916 2.14527 2.15585 2.17066 2.18224 2.21831 2.22627 2.23176 2.26038 2.27254 2.28166 2.29124 2.30890 2.32009 2.32556 2.33658 2.36354 2.36517 2.37754 2.39486 2.40470 2.42392 2.43254 2.43762 2.44131 2.45013 2.45811 2.47270 2.48157 2.49148 2.50116 2.54647 2.54988 2.55653 2.57450 2.57809 2.59267 2.60548 2.62453 2.63600 2.65182 2.66786 2.69864 2.70207 2.70888 2.71326 2.71915 2.72058 2.72515 2.73972 2.74398 2.74983 2.75828 2.76798 2.77141 2.78014 2.79047 2.79800 2.80114 2.83331 2.84387 2.85362 2.85518 2.86161 2.86785 2.87402 2.89169 2.89909 2.91465 2.92500 2.93645 2.94278 2.95039 2.96342 2.98795 3.00277 3.00776 3.01579 3.02464 3.05012 3.06596 3.09348 3.10696 3.11569 3.13980 3.16406 3.16871 3.19069 3.20587 3.22134 3.25433 3.29333 3.30626 3.35114 3.35290 3.35962 3.36746 3.38400 3.42047 3.42691 3.46920 3.50643 3.54276 3.57798 3.58495 3.62914 3.63487 3.67588 3.69088 3.69925 3.70063 3.72969 3.74477 3.77335 3.77817 3.78902 3.79716 3.82075 3.84324 3.84873 3.85592 3.85788 3.88629 3.90914 3.93963 3.96286 3.98177 3.98204 3.98855 4.00981 4.06662 4.07747 4.08976 4.12513 4.13274 4.14344 4.19937 4.21421 4.29623 4.36652 4.38367 4.59338 4.78180 4.82475 4.85040 4.86746 4.88398 4.91962 4.97520 5.07918 5.14718 5.31487 5.42500 5.81560 6.33512 6.38822 6.43152 6.44998 6.45183 6.51006 6.62735 6.68805 6.74481 9.79186 9.82055 23.51526 23.65585 23.67684 23.75407 23.87459 23.89831 23.91087 23.91640 23.91969 23.94156 23.95354 24.00372 24.03778 24.06685 24.09657 24.10237 24.16008 24.18612 25.88760 25.96624 26.12829 26.21840 26.65950 26.85565 35.49225 35.56633 35.66810 50.05229 66.77193 66.80112 66.84934 215.78658 215.81964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.139717 0.417015 -0.182015 -0.035975 0.002281 -0.326727 -0.121903 0.122232 -0.174085 0.821624 0.289345 0.156098 0.840967 -0.278595 0.048816 -0.102717 -0.277388 -0.008874 -1.971140 -1.031229 -0.349241 -0.150515 -0.197571 -0.272851 0.934506 -0.778118 0.410674 0.300133 0.149405 0.129673 0.183890 0.151233 0.134554 0.210765 0.137685 0.154695 0.183830 0.186046 0.153759 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C 0.139717 0.417015 -0.182015 -0.035975 0.002281 -0.326727 0.178230 0.122232 -0.174085 0.821624 0.289345 0.156098 0.840967 -0.278595 0.048816 0.046687 -0.147715 0.175016 -1.819907 -0.896675 -0.349241 -0.012830 0.013194 0.251720 0.934506 -0.624359 0.410674 0.00000 -2.11310652e+00 -3.63007678e-01 -7.44930473e-01 2.97041138e+02 9.40815240e+00 3.22204294e+02 -2.36382451e+00 1.71553305e+00 1.84233992e+02 -1.2489 -0.0024 -0.0015 0.0010 0.4650 2.7453 11.2391 24.5660 29.8502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2309 24.5640 29.8501 35.7829 52.3285 55.1279 66.5754 69.1648 81.5620 106.7794 121.8108 139.6779 153.3276 175.8946 194.9006 198.9045 205.5149 228.6618 243.3799 254.9486 256.7510 325.4180 350.7266 363.7160 373.8684 399.4324 419.2435 441.7045 446.6934 447.7155 471.9509 495.0972 507.2395 530.7877 540.0655 573.4565 595.6585 616.0537 622.7054 628.4282 675.2602 692.6909 715.3847 722.4976 732.0758 754.1539 766.5738 779.3979 802.5500 832.8357 842.5794 849.9351 866.3628 895.1639 896.4969 911.5761 931.6214 974.4326 982.1701 996.8131 1031.6837 1043.7297 1059.6560 1068.5289 1086.6006 1130.8317 1146.8691 1147.0619 1152.3405 1172.7683 1191.4112 1198.4171 1238.1130 1260.0560 1282.6729 1286.1078 1295.0628 1319.5335 1321.1289 1334.6908 1349.4641 1356.0085 1401.6028 1418.5795 1443.3093 1452.2388 1475.4406 1478.8631 1498.2448 1505.7225 1514.2663 1525.9467 1568.7315 1574.8683 1583.6818 1626.9834 1633.7015 1654.2074 1710.8534 3053.4681 3124.7522 3126.5773 3148.2313 3181.6537 3197.2629 3198.2120 3198.7743 3201.7472 3251.1150 3269.0764 3595.3051 9.2702 10.0864 6.7590 13.6409 2.2906 1.7425 9.3384 6.7619 8.7355 7.6199 5.1775 7.4818 6.9528 10.8566 4.9640 7.0771 11.1498 6.1760 7.7534 7.6498 6.8306 7.3716 8.1758 8.5167 8.1013 5.2178 5.6078 6.3601 6.4287 3.7471 5.0432 6.6392 3.6137 8.6283 7.2203 4.1848 1.4762 3.7475 4.9635 4.5839 7.3841 7.2823 5.0349 8.8559 3.7418 4.4167 4.7345 6.0465 6.5014 2.1542 2.1397 1.4804 1.5745 6.1175 1.5214 1.5432 5.7581 1.3468 1.3097 8.2991 6.5454 5.8378 2.7711 3.1548 2.0009 2.4516 1.3448 2.2751 1.5001 1.3813 2.2778 2.1894 3.2982 3.0817 1.5760 1.6001 8.4975 3.4787 3.8049 4.8848 1.1823 1.9084 2.9036 3.7534 3.7825 1.7732 1.9533 1.0397 2.6005 3.0960 4.1291 1.4657 4.0075 2.7943 7.1959 5.9149 4.8561 5.3557 6.5917 1.0320 1.1062 1.0900 1.1051 1.0892 1.0921 1.0920 1.0920 1.0948 1.0924 1.0993 1.0773 0.0007 0.0036 0.0035 0.0103 0.0037 0.0031 0.0244 0.0191 0.0342 0.0512 0.0453 0.0860 0.0963 0.1979 0.1111 0.1650 0.2775 0.1903 0.2706 0.2930 0.2653 0.4599 0.5925 0.6638 0.6672 0.4905 0.5807 0.7311 0.7558 0.4425 0.6618 0.9588 0.5478 1.4322 1.2408 0.8108 0.3086 0.8380 1.1340 1.0666 1.9838 2.0587 1.5182 2.7237 1.1815 1.4800 1.6392 2.1641 2.4672 0.8804 0.8950 0.6301 0.6963 2.8882 0.7204 0.7556 2.9445 0.7534 0.7444 4.8586 4.1047 3.7469 1.8333 2.1222 1.3919 1.8471 1.0422 1.7637 1.1736 1.1193 1.9050 1.8527 2.9788 2.8828 1.5277 1.5594 8.3970 3.5687 3.9127 5.1269 1.2686 2.0675 3.3608 4.4503 4.6425 2.2034 2.5053 1.3397 3.4393 4.1356 5.5783 2.0108 5.8106 4.0833 10.6334 9.2249 7.6364 8.6347 11.3677 5.6691 6.3638 6.2781 6.4531 6.4961 6.5776 6.5808 6.5834 6.6127 6.8032 6.9219 8.2043 0.1034 0.3526 1.6661 0.3284 2.1993 1.3858 2.0977 0.0418 0.9566 0.2846 0.7993 1.0139 2.4761 0.6833 0.4216 0.1358 1.2711 1.1177 0.5391 6.0048 7.5003 1.4514 0.8936 19.1293 6.1304 0.4543 0.8835 4.0237 1.0485 6.9961 3.8787 6.3567 9.0495 15.5819 22.4215 2.6320 20.1412 1.1111 6.0255 2.3129 8.1470 6.6837 3.0149 1.7764 10.4947 0.6723 17.9778 9.0855 57.9040 22.4507 22.7381 35.7222 7.5050 8.7277 20.3509 20.2334 41.0577 0.4636 0.6346 143.0591 46.9919 49.6388 3.9131 16.9962 55.1332 88.2483 2.5141 51.6871 12.8718 2.1863 110.9109 155.7150 4.4637 103.7514 15.8436 38.0096 3.2022 14.4282 2.1531 158.4665 8.8014 13.1199 20.5052 7.9554 113.9802 3.0306 34.4531 11.0763 164.9811 57.3771 23.8736 16.2167 44.4368 637.8806 16.3712 5.6866 40.1161 68.8819 214.3467 35.8736 7.1833 10.8966 4.6017 1.7501 2.5720 1.8540 0.0754 1.2098 10.4275 3.8772 115.5333 -0.15 0.02 0.05 0.09 -0.00 0.09 -0.01 0.02 -0.17 0.00 -0.21 -0.19 -0.01 0.09 -0.22 0.02 -0.02 0.29 0.00 -0.00 0.05 -0.01 0.03 0.05 -0.01 0.01 -0.11 0.00 0.00 -0.02 0.00 -0.00 0.03 0.00 -0.00 0.08 0.01 0.00 0.01 -0.00 -0.01 -0.09 0.01 -0.01 0.15 -0.00 0.02 0.17 -0.00 0.01 -0.09 0.01 -0.00 0.02 -0.08 0.01 0.01 0.13 -0.01 0.03 -0.00 0.01 -0.10 0.00 0.01 -0.04 -0.00 -0.04 -0.23 -0.02 0.06 0.08 -0.05 0.01 0.04 0.14 -0.01 0.05 0.06 0.00 0.06 -0.01 0.01 -0.04 -0.00 0.04 0.30 -0.01 0.02 -0.13 0.01 -0.01 0.06 -0.16 0.02 -0.00 0.20 -0.01 0.02 -0.01 -0.05 -0.37 0.00 0.01 -0.05 -0.02 0.07 0.23 -0.06 0.17 0.01 0.02 -0.06 0.03 0.23 -0.02 0.07 0.25 0.06 0.09 -0.17 -0.02 0.07 0.01 -0.02 0.15 0.08 -0.10 -0.22 -0.02 0.06 -0.24 -0.01 0.00 -0.08 -0.00 0.01 -0.07 -0.01 -0.00 0.06 0.01 -0.01 -0.04 -0.00 0.00 0.02 -0.00 0.01 -0.05 0.00 -0.00 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.10 -0.00 0.00 -0.07 -0.01 -0.00 0.06 0.00 -0.01 0.09 -0.01 0.01 -0.06 0.11 0.03 0.05 -0.17 -0.03 0.02 0.00 -0.01 0.08 -0.00 0.00 0.01 0.03 -0.02 -0.21 -0.02 -0.00 0.16 0.07 0.02 0.06 -0.21 -0.04 0.03 -0.09 -0.01 0.05 0.01 0.01 -0.05 -0.02 0.00 0.13 0.01 -0.01 0.14 -0.01 0.02 -0.10 0.23 0.06 0.05 -0.27 -0.05 0.00 0.03 -0.02 -0.27 0.00 0.00 0.00 -0.02 -0.00 0.21 -0.08 0.00 0.17 0.05 -0.01 0.19 -0.34 -0.07 0.03 -0.12 -0.04 -0.03 0.14 0.01 -0.01 0.00 -0.02 0.16 0.03 0.02 -0.05 -0.04 0.01 -0.06 -0.01 0.02 -0.26 -0.01 0.00 -0.11 -0.03 0.01 0.15 -0.03 0.01 0.13 -0.00 -0.01 0.01 -0.01 -0.00 -0.07 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.16 -0.03 0.01 0.04 0.00 -0.02 0.08 -0.01 0.00 -0.09 -0.06 -0.02 -0.00 0.10 0.01 0.01 -0.00 -0.02 0.07 -0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.05 0.01 0.32 -0.03 -0.02 -0.01 0.13 0.01 0.01 0.07 0.00 -0.00 -0.01 -0.01 -0.05 -0.03 0.01 0.04 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Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/gas/CONF11/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bixafen CONF11 gas Redundant internal coordinates found in file. 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3.390477 2.157459 6.197107 6.206887 2.139067 1.082642 7.920089 9.912589 7.569960 7.573182 8.176688 5.446483 7.275447 4.272907 2.488563 5.947168 5.954229 9.001308 0.000000 9.881427 10.434159 11.563523 6.367269 6.387202 5.173236 6.335228 2.078031 3.307327 8.745221 7.607467 3.961975 8.826246 4.196502 5.114021 2.637572 10.005371 7.970443 8.955266 9.108539 10.249079 9.338366 5.601924 1.088971 9.349383 9.494885 9.610098 6.470149 2.522629 10.896622 7.315538 8.964485 9.237871 5.819996 9.792945 0.000000 9.396405 9.517498 11.988021 6.105863 5.764405 5.963288 6.547311 2.093330 2.738913 8.851250 7.912826 4.190671 8.648452 3.900262 5.562345 3.202334 10.187543 8.539709 8.732805 8.715940 10.645623 9.918545 5.070343 1.090705 8.879930 8.862196 8.940444 6.416526 3.570578 10.965999 8.068988 8.910014 8.884634 5.025878 10.519779 1.781818 0.000000 9.129155 9.817360 12.068426 5.753090 6.071800 5.918119 6.621543 2.090458 2.708034 8.974777 7.984780 4.201797 8.823786 3.887058 5.574100 3.222450 10.308157 8.559530 8.688895 9.146942 10.723646 9.948528 5.037275 1.090364 8.879724 9.328241 9.196420 6.550228 3.602461 11.114452 8.040462 8.660629 9.467773 4.973245 10.518749 1.781418 1.780498 0.000000 4.890318 2.819171 7.482393 5.494926 3.846507 7.511748 5.388150 7.995821 7.103248 4.664735 5.528300 6.603667 3.403984 6.151660 6.467362 7.780602 5.346918 6.790738 3.861554 2.152621 6.626920 7.269558 5.167373 9.238938 3.388258 1.082381 2.139147 4.578555 8.577022 5.116809 7.549365 4.943693 2.479579 5.474030 8.310220 9.906894 9.138643 9.776265 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0587,-2.9714,2.0004;2.4418,-4.1919,-.9696;3.8144,4.7252,.0816;-1.0755,-1.3741,1.4184;-.8355,-1.5476,-.7619;-2.4152,2.9212,.1571;-.665,1.4525,-.0546;-4.9606,-.2861,-.194;-4.1129,-1.3185,-.0387;1.7341,1.7532,-.1526;.4489,2.3211,-.0017;-2.9679,.6508,-.0322;1.9209,.2845,-.3456;-2.906,-.768,.0593;-1.9956,1.7765,.0368;-4.3219,.9027,-.191;2.8607,2.5761,-.1266;.3297,3.7069,.1842;1.919,-.575,.7535;2.0995,-.2515,-1.6248;2.7083,3.9393,.0562;1.4617,4.5158,.2148;-1.7568,-1.6879,.2655;-6.3856,-.54,-.3429;2.0863,-1.9476,.5847;2.267,-1.6193,-1.7985;2.2571,-2.4746,-.6986;-.4372,.4829,-.2239;-4.8311,1.8468,-.2927;3.8514,2.1543,-.2405;-.6498,4.1418,.2969;1.7736,-.1824,1.7515;2.0991,.405,-2.4867;-2.0628,-2.7328,.3091;1.3762,5.5856,.3579;-6.9041,.4147,-.4175;-6.5641,-1.1261,-1.2453;-6.7517,-1.0893,.5249;2.397,-2.0381,-2.7881; 0.1652882 0.1463360 0.0865409 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= 682 RedAO= T EigKep= 1.02D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 8.61D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2152.98214177012 -2152.98214177002 0.000000000101 -2152.98214177 2 2.146181910790e+03 -1.066940345173e+04 3.572060664790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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. PT2445.400S 2022-09-14T03:51:43.000 -101.56555 -101.56395 -24.70894 -24.70579 -24.69102 -19.10473 -14.43154 -14.36812 -14.36738 -10.36075 -10.30091 -10.26346 -10.25873 -10.25820 -10.24383 -10.24086 -10.23894 -10.23769 -10.21179 -10.20967 -10.20865 -10.20524 -10.20481 -10.20131 -10.19335 -10.18964 -10.18644 -9.48015 -9.47863 -7.24492 -7.24342 -7.23500 -7.23442 -7.23346 -7.23286 -1.27480 -1.22895 -1.21658 -1.09535 -1.05981 -0.96083 -0.92725 -0.89110 -0.87973 -0.86830 -0.85445 -0.83035 -0.79224 -0.77652 -0.76540 -0.76239 -0.73873 -0.71689 -0.67182 -0.65686 -0.64142 -0.63514 -0.61780 -0.60598 -0.59791 -0.58427 -0.56855 -0.56292 -0.55731 -0.54775 -0.52171 -0.51998 -0.51482 -0.50878 -0.50447 -0.49280 -0.48052 -0.47288 -0.46116 -0.45820 -0.45601 -0.45247 -0.44994 -0.44601 -0.44561 -0.43827 -0.43442 -0.43043 -0.42528 -0.42174 -0.41719 -0.41219 -0.39928 -0.39403 -0.37825 -0.37619 -0.36106 -0.35611 -0.34597 -0.34132 -0.33625 -0.32204 -0.31677 -0.29737 -0.28462 -0.27725 -0.27566 -0.27059 -0.26056 -0.23371 -0.05514 -0.04556 -0.04048 -0.03246 -0.02816 -0.01646 -0.01184 -0.00387 0.00025 0.01336 0.01731 0.01943 0.02494 0.02674 0.03062 0.03191 0.03295 0.03624 0.04120 0.04854 0.05218 0.05377 0.05661 0.06401 0.06826 0.06906 0.06957 0.07187 0.07665 0.08050 0.08550 0.08762 0.09260 0.09495 0.10158 0.10386 0.10485 0.11158 0.11210 0.11693 0.11910 0.12430 0.12632 0.13142 0.13309 0.13541 0.13807 0.13961 0.14121 0.14277 0.14639 0.15198 0.15201 0.15496 0.15559 0.15804 0.16253 0.16575 0.16993 0.17112 0.17333 0.17424 0.17741 0.17989 0.18233 0.18338 0.18546 0.18895 0.19293 0.19749 0.20012 0.20086 0.20300 0.20628 0.20741 0.21116 0.21403 0.21776 0.21997 0.22382 0.22602 0.22802 0.23156 0.23297 0.23493 0.23711 0.24146 0.24394 0.24624 0.24907 0.25077 0.25313 0.25511 0.25656 0.25947 0.26277 0.26711 0.26867 0.27140 0.27622 0.28023 0.28146 0.28524 0.28777 0.28898 0.29222 0.29670 0.30052 0.30229 0.30553 0.30730 0.31200 0.31453 0.31922 0.32362 0.32435 0.33392 0.33546 0.33894 0.34237 0.34974 0.35156 0.35773 0.36328 0.36762 0.37072 0.37272 0.37502 0.38425 0.38548 0.39001 0.39482 0.40184 0.40236 0.40652 0.40984 0.41775 0.42640 0.43142 0.43649 0.44281 0.44583 0.45675 0.45967 0.46186 0.46504 0.46922 0.47383 0.48082 0.48445 0.48623 0.49421 0.49992 0.50688 0.51361 0.51590 0.52292 0.53039 0.53470 0.53719 0.54009 0.55318 0.56132 0.56445 0.57250 0.57732 0.58548 0.58966 0.59697 0.59732 0.60340 0.60733 0.61174 0.61525 0.61984 0.62169 0.63279 0.63473 0.64096 0.64803 0.65125 0.65724 0.66403 0.66643 0.67025 0.67348 0.67753 0.68211 0.69081 0.69364 0.69583 0.70358 0.70667 0.71161 0.71456 0.72056 0.72226 0.72567 0.73254 0.73782 0.74627 0.74744 0.75103 0.75857 0.77496 0.77696 0.78341 0.80057 0.80162 0.81347 0.82205 0.82989 0.83122 0.84352 0.84911 0.85345 0.85747 0.86055 0.86283 0.86970 0.87260 0.87751 0.88624 0.89082 0.89606 0.89887 0.90163 0.90563 0.91896 0.92405 0.92800 0.93297 0.93818 0.94094 0.94568 0.95671 0.95812 0.96394 0.96841 0.97521 0.98111 0.98433 0.99138 0.99693 1.00213 1.00339 1.01633 1.02073 1.02539 1.03915 1.04467 1.05035 1.06284 1.06583 1.07101 1.09042 1.09829 1.11443 1.12086 1.12484 1.13025 1.13796 1.14694 1.16177 1.16829 1.17301 1.18047 1.19433 1.19564 1.21435 1.22901 1.24108 1.24853 1.26500 1.27306 1.27924 1.28428 1.29108 1.29629 1.30424 1.31428 1.32050 1.33536 1.34980 1.36514 1.38392 1.38900 1.39667 1.40385 1.41695 1.42539 1.44432 1.44564 1.47025 1.47365 1.48731 1.49111 1.49510 1.50078 1.50391 1.50799 1.51299 1.51716 1.53052 1.53628 1.54138 1.54517 1.54712 1.55635 1.56071 1.57346 1.58485 1.59013 1.60138 1.61024 1.61189 1.62180 1.62640 1.63298 1.64039 1.64179 1.65914 1.66283 1.67121 1.68660 1.69492 1.70291 1.71691 1.72694 1.73128 1.73658 1.73737 1.75688 1.77408 1.78052 1.79520 1.79870 1.80630 1.82407 1.83952 1.84712 1.85600 1.85929 1.87185 1.87609 1.88388 1.89071 1.89850 1.90845 1.91282 1.92440 1.93900 1.95162 1.95541 1.95570 1.96697 1.97664 1.98023 1.98608 2.00470 2.01669 2.02595 2.03529 2.03874 2.04315 2.05071 2.05486 2.06363 2.07005 2.08383 2.10011 2.10348 2.12604 2.13446 2.13916 2.14527 2.15585 2.17066 2.18224 2.21831 2.22627 2.23176 2.26038 2.27254 2.28166 2.29124 2.30890 2.32009 2.32556 2.33658 2.36354 2.36517 2.37754 2.39486 2.40470 2.42392 2.43254 2.43762 2.44131 2.45013 2.45811 2.47270 2.48157 2.49148 2.50116 2.54647 2.54988 2.55653 2.57450 2.57809 2.59267 2.60548 2.62453 2.63600 2.65182 2.66786 2.69864 2.70207 2.70888 2.71326 2.71915 2.72058 2.72515 2.73972 2.74398 2.74983 2.75828 2.76798 2.77141 2.78014 2.79047 2.79800 2.80114 2.83331 2.84387 2.85362 2.85518 2.86161 2.86785 2.87402 2.89169 2.89909 2.91465 2.92500 2.93645 2.94278 2.95039 2.96342 2.98795 3.00277 3.00776 3.01579 3.02464 3.05012 3.06596 3.09348 3.10696 3.11569 3.13980 3.16406 3.16871 3.19069 3.20587 3.22134 3.25433 3.29333 3.30626 3.35114 3.35290 3.35962 3.36746 3.38400 3.42047 3.42691 3.46920 3.50643 3.54276 3.57798 3.58495 3.62914 3.63487 3.67588 3.69088 3.69925 3.70063 3.72969 3.74477 3.77335 3.77817 3.78902 3.79716 3.82075 3.84324 3.84873 3.85592 3.85788 3.88629 3.90914 3.93963 3.96286 3.98177 3.98204 3.98855 4.00981 4.06662 4.07747 4.08976 4.12513 4.13274 4.14344 4.19937 4.21421 4.29623 4.36652 4.38367 4.59338 4.78180 4.82475 4.85040 4.86746 4.88398 4.91962 4.97520 5.07918 5.14718 5.31487 5.42500 5.81560 6.33512 6.38822 6.43152 6.44998 6.45183 6.51006 6.62735 6.68805 6.74481 9.79186 9.82055 23.51526 23.65585 23.67684 23.75407 23.87459 23.89831 23.91087 23.91640 23.91969 23.94156 23.95354 24.00372 24.03778 24.06685 24.09657 24.10237 24.16008 24.18612 25.88760 25.96624 26.12829 26.21840 26.65950 26.85565 35.49225 35.56633 35.66810 50.05229 66.77193 66.80112 66.84934 215.78658 215.81964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.139717 0.417015 -0.182015 -0.035975 0.002281 -0.326727 -0.121903 0.122232 -0.174085 0.821624 0.289345 0.156098 0.840966 -0.278595 0.048816 -0.102717 -0.277388 -0.008874 -1.971140 -1.031229 -0.349241 -0.150515 -0.197571 -0.272851 0.934506 -0.778118 0.410674 0.300133 0.149405 0.129673 0.183890 0.151233 0.134554 0.210765 0.137685 0.154695 0.183830 0.186046 0.153759 -0.00000 -5.3710 -0.9227 -1.8934 5.7692 -138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837 24.8864 -21.4900 -3.3964 0.3536 0.3958 0.9837 -307.7454 -36.1740 -2.7646 -37.3476 -33.6590 -24.8066 8.3257 -10.8397 5.6337 6.7971 -6217.4733 -6517.1193 -915.1543 -82.3321 114.2381 -35.2622 9.1343 -14.2005 -5.3128 -2722.4145 -1467.3335 -1254.1338 -12.5294 3.2647 12.2654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-14T00:00:00.000 0 Wavefunction bixafen CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2152.9821418 RMSD=4.852e-10 Dipole=-2.1561673,-0.1879408,0.683766 Quadrupole=15.4762509,-12.3273278,-3.1489231,9.6580102,-1.2394211,2.6785556 PG=C01 [X(C18H12Cl2F3N3O1)] 0 1.024280285 3.0204287309 -2.4898241307 0 0.8785309734 4.7644449889 0.2295052219 0 4.9417469982 -3.3460564958 0.691825508 0 -1.5006810131 0.6541230283 -1.6304385458 0 -1.4275871553 1.2442482779 0.487990677 0 -1.5307266381 -3.580532948 0.344779036 0 -0.3210506581 -1.6313099965 0.296550124 0 -4.9433534653 -1.2980382303 0.1624289611 0 -4.4428172627 -0.0947071162 -0.1693736996 0 2.048609105 -1.160380657 0.4315748947 0 1.0051687513 -2.1121816581 0.3852967174 0 -2.7549908239 -1.5907215984 0.1508899856 0 1.7714038954 0.3055809901 0.3728645896 0 -3.1225604034 -0.2560534295 -0.1791443944 0 -1.4847105286 -2.358722203 0.2679465711 0 -3.974491233 -2.21708847 0.3568721429 0 3.3718596778 -1.5900806931 0.5391408152 0 1.3212445359 -3.4784605765 0.4366290134 0 1.5602808584 0.9327059041 -0.855482257 0 1.7183784633 1.070568586 1.5423071954 0 3.6492693543 -2.944837574 0.5898830841 0 2.6455493663 -3.8941626231 0.5372552861 0 -2.2985772448 0.9261282931 -0.5436131058 0 -6.3835279071 -1.4736136241 0.2735957402 0 1.29477528 2.2985482503 -0.9217235946 0 1.4543110108 2.4327789295 1.4817639601 0 1.2369372628 3.0533625596 0.253288267 0 -0.4066636469 -0.6246258612 0.2985215411 0 -4.1771290582 -3.2423097395 0.619077978 0 4.1811241215 -0.871759485 0.5751115682 0 0.5264467678 -4.2055081942 0.4039846202 0 1.5880999617 0.3579025718 -1.7721134817 0 1.8767393263 0.5946821379 2.5026736373 0 -2.9049457972 1.8048307077 -0.7613766877 0 2.8957267347 -4.9467418573 0.577283279 0 -6.5905314351 -2.5160473953 0.5109539283 0 -6.7738592096 -0.8324935388 1.0649515938 0 -6.8578303623 -1.2117901455 -0.6726487646 0 1.4042972894 3.0260254818 2.3857032455 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0243,3.0204,-2.4898;.8785,4.7644,.2295;4.9417,-3.3461,.6918;-1.5007,.6541,-1.6304;-1.4276,1.2442,.488;-1.5307,-3.5805,.3448;-.3211,-1.6313,.2965;-4.9434,-1.298,.1624;-4.4428,-.0947,-.1694;2.0486,-1.1604,.4316;1.0052,-2.1122,.3853;-2.755,-1.5907,.1509;1.7714,.3056,.3729;-3.1226,-.2561,-.1791;-1.4847,-2.3587,.2679;-3.9745,-2.2171,.3569;3.3719,-1.5901,.5391;1.3212,-3.4785,.4366;1.5603,.9327,-.8555;1.7184,1.0706,1.5423;3.6493,-2.9448,.5899;2.6455,-3.8942,.5373;-2.2986,.9261,-.5436;-6.3835,-1.4736,.2736;1.2948,2.2985,-.9217;1.4543,2.4328,1.4818;1.2369,3.0534,.2533;-.4067,-.6246,.2985;-4.1771,-3.2423,.6191;4.1811,-.8718,.5751;.5264,-4.2055,.404;1.5881,.3579,-1.7721;1.8767,.5947,2.5027;-2.9049,1.8048,-.7614;2.8957,-4.9467,.5773;-6.5905,-2.516,.511;-6.7739,-.8325,1.065;-6.8578,-1.2118,-.6726;1.4043,3.026,2.3857; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/gas/CONF11/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 bixafen CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2798.2251471171 39 39 39 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 -0.0464127394 0.000000 3.233819 0.000000 8.124135 9.083155 0.000000 3.565582 5.100469 7.930903 0.000000 4.246628 4.216252 7.853717 2.200303 0.000000 7.624679 8.686568 6.486011 4.672761 4.828008 0.000000 5.586812 6.507624 5.549202 3.213723 3.087055 2.294583 0.000000 7.829193 8.405507 10.108900 4.344802 4.350842 4.109630 4.636242 0.000000 6.706543 7.217147 9.969101 3.369217 3.364007 4.571171 4.423482 1.344855 0.000000 5.202210 6.042638 3.635266 4.487960 4.227217 4.321610 2.419771 6.998495 6.605711 0.000000 5.883058 6.879557 4.136793 4.242041 4.146621 2.930608 1.413496 6.008113 5.835959 1.413094 0.000000 6.520657 7.320984 7.912875 3.128219 3.148443 2.344305 2.438633 2.207879 2.278022 4.830999 3.803376 0.000000 4.015418 4.549642 4.846366 3.852434 3.335850 5.099680 2.852321 6.906797 6.250664 1.493095 2.536306 4.912584 0.000000 5.768090 6.432817 8.679848 2.359061 2.359854 3.722982 3.156909 2.125486 1.330115 5.285052 4.560916 1.423155 4.956918 0.000000 6.544891 7.505058 6.515663 3.561089 3.610136 1.225089 1.372607 3.619171 3.750654 3.734588 2.504806 1.489006 4.208539 2.702528 0.000000 7.779652 8.503520 8.993668 4.279369 4.299391 2.798412 3.700595 1.349502 2.236239 6.115550 4.980846 1.386342 6.275303 2.204259 2.495391 0.000000 5.995211 6.833195 2.360362 5.786638 5.574112 5.294812 3.701099 8.328864 7.987948 1.395423 2.428473 6.139140 2.486491 6.668812 4.924493 7.375312 0.000000 7.133574 8.257384 3.631900 5.414266 5.464677 2.855275 2.475625 6.638872 6.711292 2.429522 1.403302 4.501211 3.811257 5.523630 3.025831 5.444469 2.789536 0.000000 2.704987 4.040322 5.668887 3.169803 3.290795 5.600382 3.382420 6.950512 6.128908 2.505193 3.334520 5.099220 1.395240 4.878482 4.622506 6.482647 3.404592 4.602725 0.000000 4.532307 4.009179 5.533534 4.538952 3.322476 5.798578 3.607122 7.203682 6.499850 2.513944 3.460815 5.387907 1.398433 5.306412 4.862490 6.680023 3.289285 4.698288 2.406947 0.000000 7.208298 8.199994 1.357154 6.663658 6.582803 5.224609 4.192236 8.759442 8.612873 2.402387 2.779647 6.560556 3.760146 7.326571 5.177347 7.661960 1.383798 2.393311 4.635547 4.556198 0.000000 7.720317 8.842429 2.365763 6.525107 6.557144 4.192457 3.738871 8.029434 8.073421 2.800191 2.426808 5.883957 4.292901 6.857125 4.414652 6.831548 2.415848 1.391660 5.139668 5.149595 1.382549 0.000000 4.383516 5.042262 8.497068 1.375433 1.387094 4.657127 3.340206 3.527074 2.404148 4.919608 4.583551 2.650506 4.217791 1.486385 3.480122 3.674149 6.297422 5.784841 3.871446 4.528560 7.186520 6.989125 0.000000 9.094423 9.573548 11.486636 5.656395 5.656332 5.290922 6.064571 1.455090 2.421562 8.439432 7.417081 3.632499 8.347353 3.510176 4.978138 2.522528 9.759696 7.963009 8.376711 8.586232 10.145026 9.351621 4.807641 0.000000 1.747346 2.753041 6.911259 3.319787 3.241928 6.644628 4.420279 7.281832 6.262082 3.789970 4.609416 5.716426 2.423851 5.156575 5.552569 7.056270 4.644334 5.934615 1.392985 2.785466 5.943206 6.504066 3.865060 8.637959 0.000000 4.037793 2.708568 6.795672 4.645578 3.271930 6.809046 4.590584 7.522616 6.624995 3.790367 4.696875 5.973107 2.419747 5.562031 5.750625 7.235920 4.555099 6.004396 2.779239 1.388890 5.876398 6.507022 4.522866 8.840322 2.412514 0.000000 2.751540 1.748377 7.407462 4.098699 3.229190 7.188665 4.937140 7.559030 6.507580 4.294907 5.172426 6.124826 2.801831 5.490396 6.057907 7.412649 5.118708 6.534940 2.414769 2.413468 6.473874 7.094571 4.202385 8.863713 1.397763 1.393387 0.000000 4.807171 5.540629 6.013848 2.559875 2.137960 3.162759 1.010320 4.588416 4.097594 2.516565 2.052711 2.543576 2.369555 2.782105 2.042109 3.907523 3.907331 3.339029 2.761499 2.989396 4.681759 4.479159 2.587154 6.036912 3.595670 3.769750 4.028780 0.000000 8.714461 9.477320 9.119756 5.235063 5.263684 2.681992 4.191502 2.139117 3.255710 6.567298 5.309242 2.229220 6.930598 3.266037 2.855370 1.077447 7.728097 5.506466 7.247272 7.362763 7.832104 6.854236 4.717699 2.848831 7.938319 8.041391 8.311522 4.601243 0.000000 5.874404 6.541664 2.591200 6.282967 5.995225 6.325800 4.574286 9.143747 8.690825 2.156739 3.414875 6.986169 2.689570 7.368297 5.865756 8.268712 1.082676 3.872077 3.488770 3.282259 2.140266 3.390331 6.816926 10.586076 4.541187 4.379213 4.917153 4.602757 8.688028 0.000000 7.799752 8.978556 4.507370 5.644833 5.790091 2.150828 2.712248 6.199229 6.474644 3.404488 2.147450 4.203451 4.679830 5.408649 2.733840 4.920821 3.867183 1.077668 5.390391 5.527519 3.372813 2.145995 5.934003 7.431554 6.682109 6.788917 7.295116 3.701964 4.806001 4.949730 0.000000 2.814613 4.891583 5.571109 3.106185 3.871440 5.451567 3.446910 7.010312 6.256644 2.715418 3.330997 5.133957 2.153432 5.010470 4.580836 6.488881 3.509748 4.434798 1.082306 3.392676 4.553629 4.952923 4.115623 8.431265 2.138997 3.861441 3.389848 3.038416 7.205358 3.707467 5.165968 0.000000 5.615689 4.852900 5.310637 5.337894 3.924214 5.805149 3.827833 7.454717 6.895788 2.720153 3.545424 5.635583 2.151920 5.736628 5.001594 6.837208 3.296064 4.600827 3.389929 1.083443 4.396457 4.960208 5.179091 8.802196 3.868894 2.144598 3.393257 3.399842 7.410787 3.343073 5.410140 4.291058 0.000000 4.461393 4.904677 9.498106 2.012798 2.014388 5.666939 4.427503 3.825744 2.514709 5.895194 5.652154 3.519161 5.040089 2.152578 4.517936 4.309320 7.253624 6.870886 4.550572 5.217397 8.206277 8.060581 1.089597 4.890797 4.231681 4.942582 4.443374 3.642397 5.384954 7.691731 7.018311 4.827282 5.914643 0.000000 8.739867 9.924574 2.600291 7.454671 7.551647 4.638327 4.628019 8.656577 8.829154 3.882701 3.412594 6.585992 5.375201 7.667759 5.097231 7.395910 3.390477 2.157459 6.197107 6.206887 2.139067 1.082642 7.920089 9.912589 7.569960 7.573182 8.176688 5.446483 7.275447 4.272907 2.488563 5.947168 5.954229 9.001308 0.000000 9.881427 10.434159 11.563523 6.367269 6.387202 5.173236 6.335228 2.078031 3.307327 8.745221 7.607467 3.961975 8.826246 4.196502 5.114021 2.637572 10.005371 7.970443 8.955266 9.108539 10.249079 9.338366 5.601924 1.088971 9.349383 9.494885 9.610098 6.470149 2.522629 10.896622 7.315538 8.964485 9.237871 5.819996 9.792945 0.000000 9.396405 9.517498 11.988021 6.105863 5.764405 5.963288 6.547311 2.093330 2.738913 8.851250 7.912826 4.190671 8.648452 3.900262 5.562345 3.202334 10.187543 8.539709 8.732805 8.715940 10.645623 9.918545 5.070343 1.090705 8.879930 8.862196 8.940444 6.416526 3.570578 10.965999 8.068988 8.910014 8.884634 5.025878 10.519779 1.781818 0.000000 9.129155 9.817360 12.068426 5.753090 6.071800 5.918119 6.621543 2.090458 2.708034 8.974777 7.984780 4.201797 8.823786 3.887058 5.574100 3.222450 10.308157 8.559530 8.688895 9.146942 10.723646 9.948528 5.037275 1.090364 8.879724 9.328241 9.196420 6.550228 3.602461 11.114452 8.040462 8.660629 9.467773 4.973245 10.518749 1.781418 1.780498 0.000000 4.890318 2.819171 7.482393 5.494926 3.846507 7.511748 5.388150 7.995821 7.103248 4.664735 5.528300 6.603667 3.403984 6.151660 6.467362 7.780602 5.346918 6.790738 3.861554 2.152621 6.626920 7.269558 5.167373 9.238938 3.388258 1.082381 2.139147 4.578555 8.577022 5.116809 7.549365 4.943693 2.479579 5.474030 8.310220 9.906894 9.138643 9.776265 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0587,-2.9714,2.0004;2.4418,-4.1919,-.9696;3.8144,4.7252,.0816;-1.0755,-1.3741,1.4184;-.8355,-1.5476,-.7619;-2.4152,2.9212,.1571;-.665,1.4525,-.0546;-4.9606,-.2861,-.194;-4.1129,-1.3185,-.0387;1.7341,1.7532,-.1526;.4489,2.3211,-.0017;-2.9679,.6508,-.0322;1.9209,.2845,-.3456;-2.906,-.768,.0593;-1.9956,1.7765,.0368;-4.3219,.9027,-.191;2.8607,2.5761,-.1266;.3297,3.7069,.1842;1.919,-.575,.7535;2.0995,-.2515,-1.6248;2.7083,3.9393,.0562;1.4617,4.5158,.2148;-1.7568,-1.6879,.2655;-6.3856,-.54,-.3429;2.0863,-1.9476,.5847;2.267,-1.6193,-1.7985;2.2571,-2.4746,-.6986;-.4372,.4829,-.2239;-4.8311,1.8468,-.2927;3.8514,2.1543,-.2405;-.6498,4.1418,.2969;1.7736,-.1824,1.7515;2.0991,.405,-2.4867;-2.0628,-2.7328,.3091;1.3762,5.5856,.3579;-6.9041,.4147,-.4175;-6.5641,-1.1261,-1.2453;-6.7517,-1.0893,.5249;2.397,-2.0381,-2.7881; 0.1652882 0.1463360 0.0865409 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= 682 RedAO= T EigKep= 1.02D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 8.61D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2152.98214177013 -2152.98214176965 0.000000000476 -2152.98214177 2 2.146181910790e+03 -1.066940345173e+04 3.572060664790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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 4.3630 284.17 0.2072 0.000 105 106 0.64064 105 107 0.27391 -2152.82180352 2 Singlet-A 4.4570 278.18 0.1363 0.000 105 106 -0.25379 105 107 0.62017 105 108 0.17049 3 Singlet-A 4.5973 269.69 0.0562 0.000 105 106 0.10608 105 107 -0.11321 105 108 0.67133 4 Singlet-A 4.6942 264.12 0.0014 0.000 100 106 -0.24461 102 106 0.59191 102 107 -0.11029 102 108 0.10779 103 106 0.16822 5 Singlet-A 4.8394 256.20 0.0171 0.000 101 106 -0.14892 103 106 -0.19794 104 106 0.11180 105 109 0.20979 105 110 0.57554 6 Singlet-A 4.9129 252.37 0.0049 0.000 101 106 0.10387 101 108 -0.21075 103 108 0.24141 104 106 0.40053 104 107 0.42194 104 110 0.10020 7 Singlet-A 4.9586 250.04 0.0067 0.000 105 109 0.66280 105 110 -0.22455 8 Singlet-A 5.1229 242.02 0.0128 0.000 103 108 -0.10080 104 106 0.54169 104 107 -0.39060 104 108 0.10631 9 Singlet-A 5.3781 230.54 0.0538 0.000 101 106 -0.13779 102 106 -0.16467 103 106 0.55073 104 108 -0.14140 105 110 0.16721 105 111 0.24522 10 Singlet-A 5.3962 229.76 0.0024 0.000 103 106 -0.18929 103 107 -0.13416 104 108 0.10951 104 111 -0.10245 105 111 0.62397 105 114 -0.10007 PT76874.600S 2022-09-14T05:13:39.000 -101.56555 -101.56395 -24.70894 -24.70579 -24.69102 -19.10473 -14.43154 -14.36812 -14.36738 -10.36075 -10.30091 -10.26346 -10.25873 -10.25820 -10.24383 -10.24086 -10.23894 -10.23769 -10.21179 -10.20967 -10.20865 -10.20524 -10.20481 -10.20131 -10.19335 -10.18964 -10.18644 -9.48015 -9.47863 -7.24492 -7.24342 -7.23500 -7.23442 -7.23346 -7.23286 -1.27480 -1.22895 -1.21658 -1.09535 -1.05981 -0.96083 -0.92725 -0.89110 -0.87973 -0.86830 -0.85445 -0.83035 -0.79224 -0.77652 -0.76540 -0.76239 -0.73873 -0.71689 -0.67182 -0.65686 -0.64142 -0.63514 -0.61780 -0.60598 -0.59791 -0.58427 -0.56855 -0.56292 -0.55731 -0.54775 -0.52171 -0.51998 -0.51482 -0.50878 -0.50447 -0.49280 -0.48052 -0.47288 -0.46116 -0.45820 -0.45601 -0.45247 -0.44994 -0.44601 -0.44561 -0.43827 -0.43442 -0.43043 -0.42528 -0.42174 -0.41719 -0.41219 -0.39928 -0.39403 -0.37825 -0.37619 -0.36106 -0.35611 -0.34597 -0.34132 -0.33625 -0.32204 -0.31677 -0.29737 -0.28462 -0.27725 -0.27566 -0.27059 -0.26056 -0.23371 -0.05514 -0.04556 -0.04048 -0.03246 -0.02816 -0.01646 -0.01184 -0.00387 0.00025 0.01336 0.01731 0.01943 0.02494 0.02674 0.03062 0.03191 0.03295 0.03624 0.04120 0.04854 0.05218 0.05377 0.05661 0.06401 0.06826 0.06906 0.06957 0.07187 0.07665 0.08050 0.08550 0.08762 0.09260 0.09495 0.10158 0.10386 0.10485 0.11158 0.11210 0.11693 0.11910 0.12430 0.12632 0.13142 0.13309 0.13541 0.13807 0.13961 0.14121 0.14277 0.14639 0.15198 0.15201 0.15496 0.15559 0.15804 0.16253 0.16575 0.16993 0.17112 0.17333 0.17424 0.17741 0.17989 0.18233 0.18338 0.18546 0.18895 0.19293 0.19749 0.20012 0.20086 0.20300 0.20628 0.20741 0.21116 0.21403 0.21776 0.21997 0.22382 0.22602 0.22802 0.23156 0.23297 0.23493 0.23711 0.24146 0.24394 0.24624 0.24907 0.25077 0.25313 0.25511 0.25656 0.25947 0.26277 0.26711 0.26867 0.27140 0.27622 0.28023 0.28146 0.28524 0.28777 0.28898 0.29222 0.29670 0.30052 0.30229 0.30553 0.30730 0.31200 0.31453 0.31922 0.32362 0.32435 0.33392 0.33546 0.33894 0.34237 0.34974 0.35156 0.35773 0.36328 0.36762 0.37072 0.37272 0.37502 0.38425 0.38548 0.39001 0.39482 0.40184 0.40236 0.40652 0.40984 0.41775 0.42640 0.43142 0.43649 0.44281 0.44583 0.45675 0.45967 0.46186 0.46504 0.46922 0.47383 0.48082 0.48445 0.48623 0.49421 0.49992 0.50688 0.51361 0.51590 0.52292 0.53039 0.53470 0.53719 0.54009 0.55318 0.56132 0.56445 0.57250 0.57732 0.58548 0.58966 0.59697 0.59732 0.60340 0.60733 0.61174 0.61525 0.61984 0.62169 0.63279 0.63473 0.64096 0.64803 0.65125 0.65724 0.66403 0.66643 0.67025 0.67348 0.67753 0.68211 0.69081 0.69364 0.69583 0.70358 0.70667 0.71161 0.71456 0.72056 0.72226 0.72567 0.73254 0.73782 0.74627 0.74744 0.75103 0.75857 0.77496 0.77696 0.78341 0.80057 0.80162 0.81347 0.82205 0.82989 0.83122 0.84352 0.84911 0.85345 0.85747 0.86055 0.86283 0.86970 0.87260 0.87751 0.88624 0.89082 0.89606 0.89887 0.90163 0.90563 0.91896 0.92405 0.92800 0.93297 0.93818 0.94094 0.94568 0.95671 0.95812 0.96394 0.96841 0.97521 0.98111 0.98433 0.99138 0.99693 1.00213 1.00339 1.01633 1.02073 1.02539 1.03915 1.04467 1.05035 1.06284 1.06583 1.07101 1.09042 1.09829 1.11443 1.12086 1.12484 1.13025 1.13796 1.14694 1.16177 1.16829 1.17301 1.18047 1.19433 1.19564 1.21435 1.22901 1.24108 1.24853 1.26500 1.27306 1.27924 1.28428 1.29108 1.29629 1.30424 1.31428 1.32050 1.33536 1.34980 1.36514 1.38392 1.38900 1.39667 1.40385 1.41695 1.42539 1.44432 1.44564 1.47025 1.47365 1.48731 1.49111 1.49510 1.50078 1.50391 1.50799 1.51299 1.51716 1.53052 1.53628 1.54138 1.54517 1.54712 1.55635 1.56071 1.57346 1.58485 1.59013 1.60138 1.61024 1.61189 1.62180 1.62640 1.63298 1.64039 1.64179 1.65914 1.66283 1.67121 1.68660 1.69492 1.70291 1.71691 1.72694 1.73128 1.73658 1.73737 1.75688 1.77408 1.78052 1.79520 1.79870 1.80630 1.82407 1.83952 1.84712 1.85600 1.85929 1.87185 1.87609 1.88388 1.89071 1.89850 1.90845 1.91282 1.92440 1.93900 1.95162 1.95541 1.95570 1.96697 1.97664 1.98023 1.98608 2.00470 2.01669 2.02595 2.03529 2.03874 2.04315 2.05071 2.05486 2.06363 2.07005 2.08383 2.10011 2.10348 2.12604 2.13446 2.13916 2.14527 2.15585 2.17066 2.18224 2.21831 2.22627 2.23176 2.26038 2.27254 2.28166 2.29124 2.30890 2.32009 2.32556 2.33658 2.36354 2.36517 2.37754 2.39486 2.40470 2.42392 2.43254 2.43762 2.44131 2.45013 2.45811 2.47270 2.48157 2.49148 2.50116 2.54647 2.54988 2.55653 2.57450 2.57809 2.59267 2.60548 2.62453 2.63600 2.65182 2.66786 2.69864 2.70207 2.70888 2.71326 2.71915 2.72058 2.72515 2.73972 2.74398 2.74983 2.75828 2.76798 2.77141 2.78014 2.79047 2.79800 2.80114 2.83331 2.84387 2.85362 2.85518 2.86161 2.86785 2.87402 2.89169 2.89909 2.91465 2.92500 2.93645 2.94278 2.95039 2.96342 2.98795 3.00277 3.00776 3.01579 3.02464 3.05012 3.06596 3.09348 3.10696 3.11569 3.13980 3.16406 3.16871 3.19069 3.20587 3.22134 3.25433 3.29333 3.30626 3.35114 3.35290 3.35962 3.36746 3.38400 3.42047 3.42691 3.46920 3.50643 3.54276 3.57798 3.58495 3.62914 3.63487 3.67588 3.69088 3.69925 3.70063 3.72969 3.74477 3.77335 3.77817 3.78902 3.79716 3.82075 3.84324 3.84873 3.85592 3.85788 3.88629 3.90914 3.93963 3.96286 3.98177 3.98204 3.98855 4.00981 4.06662 4.07747 4.08976 4.12513 4.13274 4.14344 4.19937 4.21421 4.29623 4.36652 4.38367 4.59338 4.78180 4.82475 4.85040 4.86746 4.88398 4.91962 4.97520 5.07918 5.14718 5.31487 5.42500 5.81560 6.33512 6.38822 6.43152 6.44998 6.45183 6.51006 6.62735 6.68805 6.74481 9.79186 9.82055 23.51526 23.65585 23.67684 23.75407 23.87459 23.89831 23.91087 23.91640 23.91969 23.94156 23.95354 24.00372 24.03778 24.06685 24.09657 24.10237 24.16008 24.18612 25.88760 25.96624 26.12829 26.21840 26.65950 26.85565 35.49225 35.56633 35.66810 50.05229 66.77193 66.80112 66.84934 215.78658 215.81964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.139717 0.417015 -0.182015 -0.035975 0.002281 -0.326727 -0.121903 0.122232 -0.174085 0.821624 0.289345 0.156098 0.840967 -0.278595 0.048816 -0.102717 -0.277388 -0.008874 -1.971140 -1.031229 -0.349241 -0.150515 -0.197571 -0.272851 0.934506 -0.778118 0.410674 0.300133 0.149405 0.129673 0.183890 0.151233 0.134554 0.210765 0.137685 0.154695 0.183830 0.186046 0.153759 -0.00000 -5.3710 -0.9227 -1.8934 5.7692 -138.4544 -184.8307 -166.7372 0.3536 0.3958 0.9837 24.8864 -21.4900 -3.3964 0.3536 0.3958 0.9837 -307.7454 -36.1740 -2.7646 -37.3476 -33.6590 -24.8066 8.3257 -10.8397 5.6337 6.7971 -6217.4733 -6517.1193 -915.1543 -82.3321 114.2381 -35.2622 9.1343 -14.2005 -5.3128 -2722.4145 -1467.3335 -1254.1338 -12.5294 3.2647 12.2654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-14T00:00:00.000 0 Electronic spectrum bixafen CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2152.9821418 RMSD=3.586e-10 PG=C01 [X(C18H12Cl2F3N3O1)] 0 1.024280285 3.0204287309 -2.4898241307 0 0.8785309734 4.7644449889 0.2295052219 0 4.9417469982 -3.3460564958 0.691825508 0 -1.5006810131 0.6541230283 -1.6304385458 0 -1.4275871553 1.2442482779 0.487990677 0 -1.5307266381 -3.580532948 0.344779036 0 -0.3210506581 -1.6313099965 0.296550124 0 -4.9433534653 -1.2980382303 0.1624289611 0 -4.4428172627 -0.0947071162 -0.1693736996 0 2.048609105 -1.160380657 0.4315748947 0 1.0051687513 -2.1121816581 0.3852967174 0 -2.7549908239 -1.5907215984 0.1508899856 0 1.7714038954 0.3055809901 0.3728645896 0 -3.1225604034 -0.2560534295 -0.1791443944 0 -1.4847105286 -2.358722203 0.2679465711 0 -3.974491233 -2.21708847 0.3568721429 0 3.3718596778 -1.5900806931 0.5391408152 0 1.3212445359 -3.4784605765 0.4366290134 0 1.5602808584 0.9327059041 -0.855482257 0 1.7183784633 1.070568586 1.5423071954 0 3.6492693543 -2.944837574 0.5898830841 0 2.6455493663 -3.8941626231 0.5372552861 0 -2.2985772448 0.9261282931 -0.5436131058 0 -6.3835279071 -1.4736136241 0.2735957402 0 1.29477528 2.2985482503 -0.9217235946 0 1.4543110108 2.4327789295 1.4817639601 0 1.2369372628 3.0533625596 0.253288267 0 -0.4066636469 -0.6246258612 0.2985215411 0 -4.1771290582 -3.2423097395 0.619077978 0 4.1811241215 -0.871759485 0.5751115682 0 0.5264467678 -4.2055081942 0.4039846202 0 1.5880999617 0.3579025718 -1.7721134817 0 1.8767393263 0.5946821379 2.5026736373 0 -2.9049457972 1.8048307077 -0.7613766877 0 2.8957267347 -4.9467418573 0.577283279 0 -6.5905314351 -2.5160473953 0.5109539283 0 -6.7738592096 -0.8324935388 1.0649515938 0 -6.8578303623 -1.2117901455 -0.6726487646 0 1.4042972894 3.0260254818 2.3857032455 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0243,3.0204,-2.4898;.8785,4.7644,.2295;4.9417,-3.3461,.6918;-1.5007,.6541,-1.6304;-1.4276,1.2442,.488;-1.5307,-3.5805,.3448;-.3211,-1.6313,.2965;-4.9434,-1.298,.1624;-4.4428,-.0947,-.1694;2.0486,-1.1604,.4316;1.0052,-2.1122,.3853;-2.755,-1.5907,.1509;1.7714,.3056,.3729;-3.1226,-.2561,-.1791;-1.4847,-2.3587,.2679;-3.9745,-2.2171,.3569;3.3719,-1.5901,.5391;1.3212,-3.4785,.4366;1.5603,.9327,-.8555;1.7184,1.0706,1.5423;3.6493,-2.9448,.5899;2.6455,-3.8942,.5373;-2.2986,.9261,-.5436;-6.3835,-1.4736,.2736;1.2948,2.2985,-.9217;1.4543,2.4328,1.4818;1.2369,3.0534,.2533;-.4067,-.6246,.2985;-4.1771,-3.2423,.6191;4.1811,-.8718,.5751;.5264,-4.2055,.404;1.5881,.3579,-1.7721;1.8767,.5947,2.5027;-2.9049,1.8048,-.7614;2.8957,-4.9467,.5773;-6.5905,-2.516,.511;-6.7739,-.8325,1.065;-6.8578,-1.2118,-.6726;1.4043,3.026,2.3857; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/gas/CONF11/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bixafen CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1339 A 1177 A 1177 1732 1339 105 105 2798.2251471171 39 39 39 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 -0.0464127394 0.000000 3.233819 0.000000 8.124135 9.083155 0.000000 3.565582 5.100469 7.930903 0.000000 4.246628 4.216252 7.853717 2.200303 0.000000 7.624679 8.686568 6.486011 4.672761 4.828008 0.000000 5.586812 6.507624 5.549202 3.213723 3.087055 2.294583 0.000000 7.829193 8.405507 10.108900 4.344802 4.350842 4.109630 4.636242 0.000000 6.706543 7.217147 9.969101 3.369217 3.364007 4.571171 4.423482 1.344855 0.000000 5.202210 6.042638 3.635266 4.487960 4.227217 4.321610 2.419771 6.998495 6.605711 0.000000 5.883058 6.879557 4.136793 4.242041 4.146621 2.930608 1.413496 6.008113 5.835959 1.413094 0.000000 6.520657 7.320984 7.912875 3.128219 3.148443 2.344305 2.438633 2.207879 2.278022 4.830999 3.803376 0.000000 4.015418 4.549642 4.846366 3.852434 3.335850 5.099680 2.852321 6.906797 6.250664 1.493095 2.536306 4.912584 0.000000 5.768090 6.432817 8.679848 2.359061 2.359854 3.722982 3.156909 2.125486 1.330115 5.285052 4.560916 1.423155 4.956918 0.000000 6.544891 7.505058 6.515663 3.561089 3.610136 1.225089 1.372607 3.619171 3.750654 3.734588 2.504806 1.489006 4.208539 2.702528 0.000000 7.779652 8.503520 8.993668 4.279369 4.299391 2.798412 3.700595 1.349502 2.236239 6.115550 4.980846 1.386342 6.275303 2.204259 2.495391 0.000000 5.995211 6.833195 2.360362 5.786638 5.574112 5.294812 3.701099 8.328864 7.987948 1.395423 2.428473 6.139140 2.486491 6.668812 4.924493 7.375312 0.000000 7.133574 8.257384 3.631900 5.414266 5.464677 2.855275 2.475625 6.638872 6.711292 2.429522 1.403302 4.501211 3.811257 5.523630 3.025831 5.444469 2.789536 0.000000 2.704987 4.040322 5.668887 3.169803 3.290795 5.600382 3.382420 6.950512 6.128908 2.505193 3.334520 5.099220 1.395240 4.878482 4.622506 6.482647 3.404592 4.602725 0.000000 4.532307 4.009179 5.533534 4.538952 3.322476 5.798578 3.607122 7.203682 6.499850 2.513944 3.460815 5.387907 1.398433 5.306412 4.862490 6.680023 3.289285 4.698288 2.406947 0.000000 7.208298 8.199994 1.357154 6.663658 6.582803 5.224609 4.192236 8.759442 8.612873 2.402387 2.779647 6.560556 3.760146 7.326571 5.177347 7.661960 1.383798 2.393311 4.635547 4.556198 0.000000 7.720317 8.842429 2.365763 6.525107 6.557144 4.192457 3.738871 8.029434 8.073421 2.800191 2.426808 5.883957 4.292901 6.857125 4.414652 6.831548 2.415848 1.391660 5.139668 5.149595 1.382549 0.000000 4.383516 5.042262 8.497068 1.375433 1.387094 4.657127 3.340206 3.527074 2.404148 4.919608 4.583551 2.650506 4.217791 1.486385 3.480122 3.674149 6.297422 5.784841 3.871446 4.528560 7.186520 6.989125 0.000000 9.094423 9.573548 11.486636 5.656395 5.656332 5.290922 6.064571 1.455090 2.421562 8.439432 7.417081 3.632499 8.347353 3.510176 4.978138 2.522528 9.759696 7.963009 8.376711 8.586232 10.145026 9.351621 4.807641 0.000000 1.747346 2.753041 6.911259 3.319787 3.241928 6.644628 4.420279 7.281832 6.262082 3.789970 4.609416 5.716426 2.423851 5.156575 5.552569 7.056270 4.644334 5.934615 1.392985 2.785466 5.943206 6.504066 3.865060 8.637959 0.000000 4.037793 2.708568 6.795672 4.645578 3.271930 6.809046 4.590584 7.522616 6.624995 3.790367 4.696875 5.973107 2.419747 5.562031 5.750625 7.235920 4.555099 6.004396 2.779239 1.388890 5.876398 6.507022 4.522866 8.840322 2.412514 0.000000 2.751540 1.748377 7.407462 4.098699 3.229190 7.188665 4.937140 7.559030 6.507580 4.294907 5.172426 6.124826 2.801831 5.490396 6.057907 7.412649 5.118708 6.534940 2.414769 2.413468 6.473874 7.094571 4.202385 8.863713 1.397763 1.393387 0.000000 4.807171 5.540629 6.013848 2.559875 2.137960 3.162759 1.010320 4.588416 4.097594 2.516565 2.052711 2.543576 2.369555 2.782105 2.042109 3.907523 3.907331 3.339029 2.761499 2.989396 4.681759 4.479159 2.587154 6.036912 3.595670 3.769750 4.028780 0.000000 8.714461 9.477320 9.119756 5.235063 5.263684 2.681992 4.191502 2.139117 3.255710 6.567298 5.309242 2.229220 6.930598 3.266037 2.855370 1.077447 7.728097 5.506466 7.247272 7.362763 7.832104 6.854236 4.717699 2.848831 7.938319 8.041391 8.311522 4.601243 0.000000 5.874404 6.541664 2.591200 6.282967 5.995225 6.325800 4.574286 9.143747 8.690825 2.156739 3.414875 6.986169 2.689570 7.368297 5.865756 8.268712 1.082676 3.872077 3.488770 3.282259 2.140266 3.390331 6.816926 10.586076 4.541187 4.379213 4.917153 4.602757 8.688028 0.000000 7.799752 8.978556 4.507370 5.644833 5.790091 2.150828 2.712248 6.199229 6.474644 3.404488 2.147450 4.203451 4.679830 5.408649 2.733840 4.920821 3.867183 1.077668 5.390391 5.527519 3.372813 2.145995 5.934003 7.431554 6.682109 6.788917 7.295116 3.701964 4.806001 4.949730 0.000000 2.814613 4.891583 5.571109 3.106185 3.871440 5.451567 3.446910 7.010312 6.256644 2.715418 3.330997 5.133957 2.153432 5.010470 4.580836 6.488881 3.509748 4.434798 1.082306 3.392676 4.553629 4.952923 4.115623 8.431265 2.138997 3.861441 3.389848 3.038416 7.205358 3.707467 5.165968 0.000000 5.615689 4.852900 5.310637 5.337894 3.924214 5.805149 3.827833 7.454717 6.895788 2.720153 3.545424 5.635583 2.151920 5.736628 5.001594 6.837208 3.296064 4.600827 3.389929 1.083443 4.396457 4.960208 5.179091 8.802196 3.868894 2.144598 3.393257 3.399842 7.410787 3.343073 5.410140 4.291058 0.000000 4.461393 4.904677 9.498106 2.012798 2.014388 5.666939 4.427503 3.825744 2.514709 5.895194 5.652154 3.519161 5.040089 2.152578 4.517936 4.309320 7.253624 6.870886 4.550572 5.217397 8.206277 8.060581 1.089597 4.890797 4.231681 4.942582 4.443374 3.642397 5.384954 7.691731 7.018311 4.827282 5.914643 0.000000 8.739867 9.924574 2.600291 7.454671 7.551647 4.638327 4.628019 8.656577 8.829154 3.882701 3.412594 6.585992 5.375201 7.667759 5.097231 7.395910 3.390477 2.157459 6.197107 6.206887 2.139067 1.082642 7.920089 9.912589 7.569960 7.573182 8.176688 5.446483 7.275447 4.272907 2.488563 5.947168 5.954229 9.001308 0.000000 9.881427 10.434159 11.563523 6.367269 6.387202 5.173236 6.335228 2.078031 3.307327 8.745221 7.607467 3.961975 8.826246 4.196502 5.114021 2.637572 10.005371 7.970443 8.955266 9.108539 10.249079 9.338366 5.601924 1.088971 9.349383 9.494885 9.610098 6.470149 2.522629 10.896622 7.315538 8.964485 9.237871 5.819996 9.792945 0.000000 9.396405 9.517498 11.988021 6.105863 5.764405 5.963288 6.547311 2.093330 2.738913 8.851250 7.912826 4.190671 8.648452 3.900262 5.562345 3.202334 10.187543 8.539709 8.732805 8.715940 10.645623 9.918545 5.070343 1.090705 8.879930 8.862196 8.940444 6.416526 3.570578 10.965999 8.068988 8.910014 8.884634 5.025878 10.519779 1.781818 0.000000 9.129155 9.817360 12.068426 5.753090 6.071800 5.918119 6.621543 2.090458 2.708034 8.974777 7.984780 4.201797 8.823786 3.887058 5.574100 3.222450 10.308157 8.559530 8.688895 9.146942 10.723646 9.948528 5.037275 1.090364 8.879724 9.328241 9.196420 6.550228 3.602461 11.114452 8.040462 8.660629 9.467773 4.973245 10.518749 1.781418 1.780498 0.000000 4.890318 2.819171 7.482393 5.494926 3.846507 7.511748 5.388150 7.995821 7.103248 4.664735 5.528300 6.603667 3.403984 6.151660 6.467362 7.780602 5.346918 6.790738 3.861554 2.152621 6.626920 7.269558 5.167373 9.238938 3.388258 1.082381 2.139147 4.578555 8.577022 5.116809 7.549365 4.943693 2.479579 5.474030 8.310220 9.906894 9.138643 9.776265 0.000000 C18H12Cl2F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0587,-2.9714,2.0004;2.4418,-4.1919,-.9696;3.8144,4.7252,.0816;-1.0755,-1.3741,1.4184;-.8355,-1.5476,-.7619;-2.4152,2.9212,.1571;-.665,1.4525,-.0546;-4.9606,-.2861,-.194;-4.1129,-1.3185,-.0387;1.7341,1.7532,-.1526;.4489,2.3211,-.0017;-2.9679,.6508,-.0322;1.9209,.2845,-.3456;-2.906,-.768,.0593;-1.9956,1.7765,.0368;-4.3219,.9027,-.191;2.8607,2.5761,-.1266;.3297,3.7069,.1842;1.919,-.575,.7535;2.0995,-.2515,-1.6248;2.7083,3.9393,.0562;1.4617,4.5158,.2148;-1.7568,-1.6879,.2655;-6.3856,-.54,-.3429;2.0863,-1.9476,.5847;2.267,-1.6193,-1.7985;2.2571,-2.4746,-.6986;-.4372,.4829,-.2239;-4.8311,1.8468,-.2927;3.8514,2.1543,-.2405;-.6498,4.1418,.2969;1.7736,-.1824,1.7515;2.0991,.405,-2.4867;-2.0628,-2.7328,.3091;1.3762,5.5856,.3579;-6.9041,.4147,-.4175;-6.5641,-1.1261,-1.2453;-6.7517,-1.0893,.5249;2.397,-2.0381,-2.7881; 0.1652882 0.1463360 0.0865409 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= 1177 RedAO= T EigKep= 1.23D-06 NBF= 1177 NBsUse= 1169 1.00D-06 EigRej= 8.94D-07 NBFU= 1169 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= 1301 1301 1301 1301 1301 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2152.98581691349 -2153.07534008351 -0.089523170012 -2153.07505747956 0.000282603944 -2153.07597722052 -0.000919740958 -2153.07605197406 -0.000074753536 -2153.07606136052 -0.000009386466 -2153.07606292666 -0.000001566136 -2153.07606299175 -0.000000065096 -2153.07606301369 -0.000000021936 -2153.07606301455 -0.000000000860 -2153.07606301441 0.000000000142 -2153.07606301457 -0.000000000161 -2153.07606301433 0.000000000245 -2153.07606301 13 2.145739679063e+03 -1.066959856490e+04 3.572604088445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602409734 LenY= 6600615474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.12212 2.12951 2.13503 2.14263 2.14485 2.15473 2.15789 2.16418 2.16838 2.18674 2.18980 2.19486 2.19833 2.20925 2.21480 2.22985 2.24308 2.24766 2.25588 2.26400 2.26602 2.28440 2.28615 2.29836 2.30055 2.31224 2.32338 2.33248 2.33339 2.34432 2.34740 2.35587 2.36706 2.37467 2.37907 2.40059 2.41238 2.42240 2.43799 2.44182 2.44470 2.45071 2.45658 2.46637 2.47811 2.49308 2.51236 2.52628 2.53169 2.53280 2.54101 2.55530 2.55826 2.57571 2.59923 2.60090 2.61499 2.62966 2.65693 2.66733 2.67281 2.68094 2.68542 2.69273 2.71011 2.71787 2.72252 2.72946 2.73417 2.74769 2.75406 2.75467 2.76446 2.77146 2.77951 2.78495 2.79095 2.80059 2.81111 2.81465 2.82220 2.82789 2.83344 2.83832 2.84144 2.86571 2.86990 2.87728 2.88090 2.88496 2.89680 2.90376 2.90588 2.91292 2.91745 2.92126 2.92655 2.93523 2.94282 2.94907 2.95874 2.96181 2.96603 2.97131 2.97514 2.99016 2.99630 3.00366 3.00587 3.01853 3.02340 3.03001 3.03850 3.05703 3.05946 3.07069 3.08214 3.09065 3.09378 3.11319 3.12283 3.12582 3.12926 3.13829 3.15196 3.16542 3.16639 3.16971 3.17283 3.18761 3.19193 3.19348 3.20689 3.21054 3.21691 3.22276 3.22893 3.24053 3.24623 3.25216 3.26609 3.26871 3.27473 3.27873 3.29395 3.30193 3.30251 3.30702 3.31388 3.32698 3.33170 3.33600 3.34175 3.36212 3.36341 3.37224 3.38181 3.38944 3.39426 3.39721 3.40827 3.41502 3.41942 3.42439 3.43223 3.43530 3.44417 3.44622 3.45589 3.46088 3.47111 3.48385 3.50290 3.51054 3.52282 3.54132 3.54743 3.55420 3.56293 3.57799 3.57880 3.58915 3.59456 3.59972 3.61504 3.62488 3.62967 3.63281 3.64514 3.65312 3.65937 3.66822 3.67503 3.68493 3.69804 3.70222 3.70294 3.71818 3.72092 3.74999 3.75607 3.77027 3.78374 3.78866 3.80720 3.81135 3.82367 3.82836 3.83597 3.84235 3.85353 3.86602 3.87939 3.88455 3.90051 3.92698 3.93812 3.94249 3.95798 3.96017 3.96839 3.98042 4.00295 4.02207 4.03466 4.03727 4.05843 4.06710 4.07359 4.10213 4.11400 4.13483 4.13818 4.13935 4.15669 4.16558 4.17521 4.19307 4.19637 4.20450 4.21277 4.21737 4.22096 4.24906 4.26351 4.26994 4.27881 4.29127 4.29347 4.30132 4.31081 4.31429 4.32252 4.32821 4.34139 4.34765 4.34975 4.36221 4.37008 4.38603 4.38759 4.39413 4.40189 4.40470 4.41643 4.41738 4.42269 4.43647 4.45846 4.46809 4.47182 4.47376 4.48259 4.48956 4.50609 4.51355 4.51892 4.52346 4.53588 4.54321 4.55580 4.56755 4.59937 4.62066 4.63738 4.64920 4.66019 4.67484 4.68882 4.69169 4.69773 4.71259 4.72113 4.73472 4.74199 4.74874 4.75265 4.76699 4.79174 4.80566 4.81207 4.81950 4.83135 4.83896 4.84860 4.87743 4.89989 4.90275 4.91102 4.91629 4.93032 4.93525 4.94377 4.94853 4.97108 4.98103 4.98646 5.00517 5.03835 5.07967 5.08239 5.10322 5.11687 5.11855 5.14853 5.15933 5.16643 5.17365 5.18103 5.18980 5.19009 5.21731 5.23761 5.24720 5.26414 5.27290 5.29175 5.30581 5.31759 5.34989 5.38379 5.40217 5.41744 5.44325 5.50951 5.52944 5.53535 5.58962 5.60473 5.62674 5.65092 5.70655 5.72811 5.74068 5.76648 5.81022 5.83337 5.85780 5.86396 5.91547 5.92416 5.97210 5.98266 5.99097 6.04784 6.08921 6.13953 6.17453 6.19234 6.27368 6.30481 6.39211 6.45785 6.45921 6.50779 6.52609 6.52788 6.54839 6.61156 6.62034 6.62541 6.62729 6.63374 6.64359 6.64954 6.66196 6.67911 6.71922 6.74237 6.75585 6.75984 6.75995 6.81774 6.85691 6.87055 6.88207 6.88643 6.89739 6.90444 6.93036 6.99304 7.03461 7.10474 7.10858 7.11736 7.12091 7.13941 7.15567 7.16023 7.16699 7.17388 7.19007 7.20599 7.22975 7.24884 7.27375 7.28104 7.28229 7.29018 7.29578 7.30786 7.31218 7.31741 7.32693 7.34660 7.36185 7.37645 7.38585 7.39248 7.40047 7.41431 7.41798 7.42567 7.43498 7.43703 7.45317 7.46463 7.47078 7.50407 7.55040 7.56326 7.57791 7.58769 7.59714 7.60892 7.61154 7.63632 7.63989 7.65190 7.65885 7.67088 7.68979 7.70903 7.73446 7.74176 7.76295 7.81923 7.84363 7.84730 7.85510 7.86326 7.87345 7.89164 7.90668 7.91094 7.91485 7.92582 7.94597 7.96121 7.99892 8.00727 8.02740 8.04285 8.07679 8.11510 8.12286 8.18345 8.21535 8.25538 8.27736 8.28074 8.33483 8.33545 8.34486 8.39279 8.40231 8.42363 8.46721 8.50789 8.51779 8.55497 8.71461 8.86014 8.89355 8.94640 9.00076 9.35694 9.38660 10.02392 10.14945 10.15703 10.37521 10.46902 10.49651 10.56093 10.62313 10.76022 10.78711 10.85982 10.94407 11.01238 11.25785 11.39593 11.44524 12.18134 14.41853 14.53281 14.68221 14.87898 15.11793 19.33684 19.34056 19.34130 19.35549 19.37940 19.39565 19.40611 19.42777 19.44232 19.47031 19.48439 19.48800 19.69821 19.74959 19.78826 23.93314 24.17712 24.35343 24.40060 24.65445 24.90567 24.94384 24.97381 25.00807 25.13633 25.23190 25.31705 25.36327 25.39081 25.41621 25.45873 25.75797 25.80219 26.08420 26.31742 26.92038 27.34557 28.10093 28.69625 36.12040 36.15027 36.23492 50.47578 67.01894 67.03261 67.04042 216.04129 216.17862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.611443 -0.391767 -0.537781 -0.348750 -0.295875 -0.839557 -1.028820 -0.473743 -0.644645 0.818002 0.351391 0.226666 1.275806 -0.020730 0.689647 0.055039 -0.434690 -0.009965 -0.850689 -0.811080 0.307950 -0.227355 0.980204 -0.051200 0.903080 -0.929388 0.720518 0.420396 0.203242 0.151426 0.193378 0.136063 0.142145 0.174944 0.149835 0.154743 0.150560 0.152397 0.150047 -0.00000 -5.1162 -0.8983 -1.8320 5.5081 -138.4503 -183.9456 -166.0877 0.6719 0.4197 0.9108 24.3776 -21.1177 -3.2599 0.6719 0.4197 0.9108 -296.6314 -34.5753 -2.1066 -33.8813 -31.7508 -23.7628 7.8275 -10.3966 5.7111 6.5235 -6239.4825 -6495.8482 -914.6047 -74.0847 111.2734 -21.7957 6.4131 -13.3785 -5.3092 -2698.4347 -1463.6217 -1250.4820 -12.4143 4.2765 13.0790 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-14T00:00:00.000 0 Single Point bixafen CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.076063 RMSD=3.635e-09 Dipole=-2.056725,-0.170072,0.6610665 Quadrupole=15.296209,-12.2715961,-3.0246129,9.2813329,-1.1913167,2.6109961 PG=C01 [X(C18H12Cl2F3N3O1)] 0 1.024280285 3.0204287309 -2.4898241307 0 0.8785309734 4.7644449889 0.2295052219 0 4.9417469982 -3.3460564958 0.691825508 0 -1.5006810131 0.6541230283 -1.6304385458 0 -1.4275871553 1.2442482779 0.487990677 0 -1.5307266381 -3.580532948 0.344779036 0 -0.3210506581 -1.6313099965 0.296550124 0 -4.9433534653 -1.2980382303 0.1624289611 0 -4.4428172627 -0.0947071162 -0.1693736996 0 2.048609105 -1.160380657 0.4315748947 0 1.0051687513 -2.1121816581 0.3852967174 0 -2.7549908239 -1.5907215984 0.1508899856 0 1.7714038954 0.3055809901 0.3728645896 0 -3.1225604034 -0.2560534295 -0.1791443944 0 -1.4847105286 -2.358722203 0.2679465711 0 -3.974491233 -2.21708847 0.3568721429 0 3.3718596778 -1.5900806931 0.5391408152 0 1.3212445359 -3.4784605765 0.4366290134 0 1.5602808584 0.9327059041 -0.855482257 0 1.7183784633 1.070568586 1.5423071954 0 3.6492693543 -2.944837574 0.5898830841 0 2.6455493663 -3.8941626231 0.5372552861 0 -2.2985772448 0.9261282931 -0.5436131058 0 -6.3835279071 -1.4736136241 0.2735957402 0 1.29477528 2.2985482503 -0.9217235946 0 1.4543110108 2.4327789295 1.4817639601 0 1.2369372628 3.0533625596 0.253288267 0 -0.4066636469 -0.6246258612 0.2985215411 0 -4.1771290582 -3.2423097395 0.619077978 0 4.1811241215 -0.871759485 0.5751115682 0 0.5264467678 -4.2055081942 0.4039846202 0 1.5880999617 0.3579025718 -1.7721134817 0 1.8767393263 0.5946821379 2.5026736373 0 -2.9049457972 1.8048307077 -0.7613766877 0 2.8957267347 -4.9467418573 0.577283279 0 -6.5905314351 -2.5160473953 0.5109539283 0 -6.7738592096 -0.8324935388 1.0649515938 0 -6.8578303623 -1.2117901455 -0.6726487646 0 1.4042972894 3.0260254818 2.3857032455