Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization imibenconazole_trans CONF17 gas EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568288/Gau-27363.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568288/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF17/ #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 imibenconazole_trans CONF17 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 35 35 35 32 14 14 14 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 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 (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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7223 1.7287 1.7258 1.8232 1.7636 1.3364 1.4394 1.3413 1.2574 1.3898 1.3095 1.3069 1.3492 1.5169 1.0918 1.0894 1.4978 1.0913 1.0885 1.389 1.392 1.3874 1.0822 1.3821 1.0831 1.3969 1.3937 1.3833 1.0811 1.3871 1.0811 1.0792 1.3835 1.3848 1.0825 1.3857 1.0807 1.3845 1.0809 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.7599 120.6533 109.4885 129.3726 125.0508 102.8458 102.7481 110.0291 108.1562 109.742 109.7024 111.18 107.9573 110.4698 104.4833 108.9782 112.0035 112.4488 108.1066 120.0235 112.3618 127.6001 120.9535 120.3012 118.6798 120.9218 119.8385 119.2329 121.0938 119.9172 118.9675 118.8333 122.7409 118.1988 119.2723 120.2933 120.4319 119.1987 120.401 120.3927 110.197 123.1864 126.6161 119.1973 119.3939 121.4035 120.9335 119.0658 120.0007 119.7635 119.4062 120.8243 119.1195 120.1207 120.7595 119.6322 119.9461 120.4217 119.3112 119.9847 120.7041 114.7064 121.6509 123.6427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -63.5997 175.7722 60.4144 -32.1825 146.5305 173.7435 1.0184 -69.2664 170.9195 53.3764 101.8502 -17.9639 -135.5069 -1.2814 178.9648 -173.1804 7.0659 175.5807 -2.9169 122.144 -63.4338 -0.4619 179.5814 0.9209 -179.3359 -0.2781 179.6777 -66.995 111.5985 51.8758 -129.5307 171.2137 -10.1929 110.6714 -66.3455 -133.3032 49.6799 -11.3217 171.6614 -176.2996 2.7527 0.7647 179.817 176.6002 -1.6956 -0.4838 -178.7796 -0.173 179.249 -179.231 0.191 -0.3831 -179.3855 177.9286 -1.0738 -5.077 175.7644 -179.7543 1.0871 -174.981 5.0709 -0.5252 179.5267 178.3759 -0.72 -1.0453 179.8587 -178.1046 0.9945 0.8978 179.9969 179.8821 0.0744 -0.9609 179.2314 -0.1452 179.9603 179.8024 -0.092 -179.6584 0.2601 0.148 -179.9335 -179.7972 0.2848 0.0968 -179.8212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2789.9434081159 38 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= 660 RedAO= T EigKep= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.96D-07 NBFU= 657 Berny optimization. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00574 0.00835 0.01167 0.01559 0.01846 0.01915 0.02079 0.02107 0.02149 0.02217 0.02227 0.02253 0.02265 0.02268 0.02281 0.02284 0.02287 0.02289 0.02290 0.02295 0.02304 0.02315 0.02370 0.02535 0.02628 0.02760 0.03414 0.04187 0.04655 0.06320 0.06604 0.06775 0.06924 0.07783 0.09787 0.11595 0.13486 0.13929 0.15915 0.15944 0.15988 0.15995 0.15997 0.16001 0.16004 0.16012 0.16032 0.20288 0.21986 0.22367 0.22688 0.23072 0.23143 0.23524 0.24002 0.24306 0.24626 0.24771 0.24906 0.24994 0.25004 0.25058 0.25752 0.26363 0.28317 0.29721 0.29990 0.31402 0.32660 0.32803 0.33185 0.34549 0.34658 0.34911 0.35043 0.35337 0.35630 0.35782 0.35850 0.35859 0.35881 0.35912 0.36003 0.36098 0.36788 0.39697 0.43052 0.43252 0.43378 0.43453 0.45514 0.46545 0.47374 0.47609 0.48037 0.48114 0.48290 0.48370 0.48452 0.49455 0.50770 0.54433 0.55810 0.58775 0.61492 0.68091 0.86781 -2.93799338e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31367 3.32597 3.32093 3.50922 3.37464 2.56907 2.74878 2.55575 2.39074 2.64864 2.49726 2.49310 2.57440 2.88815 2.06407 2.05975 2.84082 2.06264 2.05671 2.63989 2.64435 2.63308 2.04649 2.62487 2.04961 2.65431 2.64959 2.62517 2.04536 2.63174 2.04517 2.03933 2.62639 2.62788 2.04563 2.62903 2.04306 2.62804 2.04506 2.03909 1.74111 2.10787 1.90798 2.25868 2.18407 1.79175 1.79517 1.93472 1.87877 1.90810 1.91835 1.92340 1.89964 1.93600 1.80824 1.88283 1.96137 1.96255 1.90515 2.09446 1.97643 2.21203 2.10542 2.10366 2.07220 2.11059 2.08820 2.08409 2.11321 2.08982 2.07967 2.08684 2.13018 2.06084 2.07771 2.10679 2.09857 2.07630 2.10877 2.09792 1.92570 2.14569 2.21179 2.08706 2.07527 2.12068 2.11271 2.06926 2.10119 2.08608 2.08099 2.11600 2.07508 2.09815 2.10996 2.08367 2.10046 2.09905 2.07851 2.09139 2.11328 2.00393 2.12268 2.15656 -1.11348 3.06151 1.04309 -0.57166 2.54673 3.03165 0.01835 -1.15303 3.03158 0.97071 1.83165 -0.26694 -2.32780 -0.02218 3.12137 -3.02100 0.12254 3.04199 -0.07300 2.12304 -1.13150 -0.00925 3.13696 0.01530 -3.12834 -0.00352 3.13336 -1.16905 1.94748 0.90580 -2.26086 2.99940 -0.16726 1.85124 -1.22303 -2.41692 0.79199 -0.25889 2.95002 -3.05539 0.05954 0.02008 3.13501 3.05878 -0.04883 -0.01676 -3.12437 -0.00168 3.12311 -3.11667 0.00811 -0.00489 -3.12488 3.10292 -0.01707 -0.11388 3.04804 3.13620 0.01493 -3.03519 0.11374 -0.00494 -3.13919 3.10461 -0.02078 -0.02026 3.13754 -3.10141 0.02402 0.01871 -3.13904 -3.13797 0.00605 -0.01657 3.12745 -0.00306 3.14155 3.13105 -0.00752 -3.13425 0.00817 0.00490 -3.13586 -3.13928 0.00148 -0.00070 3.14006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 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0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00011 -0.00009 -0.00009 0.00008 0.00001 -0.00036 -0.00003 -0.00036 -0.00041 -0.00035 -0.00077 -0.00082 -0.00076 0.00009 0.00009 0.00047 0.00047 -0.00002 0.00005 0.00015 0.00016 -0.00004 -0.00000 -0.00011 -0.00010 0.00009 0.00006 0.00014 0.00007 0.00022 0.00015 0.00016 0.00009 -0.00005 -0.00002 -0.00007 -0.00004 -0.00006 -0.00002 0.00006 0.00013 0.00003 0.00010 -0.00007 -0.00009 -0.00004 -0.00006 0.00002 0.00001 -0.00005 -0.00006 -0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00008 0.00007 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 3.31368 3.32596 3.32092 3.50923 3.37463 2.56912 2.74877 2.55575 2.39074 2.64861 2.49725 2.49310 2.57441 2.88816 2.06409 2.05975 2.84083 2.06263 2.05671 2.63990 2.64435 2.63309 2.04649 2.62488 2.04961 2.65431 2.64962 2.62517 2.04536 2.63175 2.04517 2.03933 2.62641 2.62786 2.04563 2.62902 2.04306 2.62805 2.04506 2.03909 1.74111 2.10779 1.90797 2.25872 2.18410 1.79175 1.79517 1.93478 1.87880 1.90806 1.91835 1.92340 1.89959 1.93599 1.80823 1.88283 1.96137 1.96257 1.90516 2.09447 1.97642 2.21203 2.10543 2.10365 2.07220 2.11059 2.08821 2.08408 2.11320 2.08983 2.07966 2.08685 2.13018 2.06083 2.07772 2.10677 2.09857 2.07630 2.10876 2.09793 1.92571 2.14571 2.21177 2.08707 2.07526 2.12068 2.11271 2.06926 2.10119 2.08609 2.08099 2.11599 2.07508 2.09814 2.10996 2.08368 2.10046 2.09904 2.07852 2.09139 2.11327 2.00394 2.12268 2.15656 -1.11359 3.06142 1.04299 -0.57158 2.54675 3.03129 0.01832 -1.15338 3.03117 0.97036 1.83088 -0.26776 -2.32856 -0.02209 3.12145 -3.02053 0.12301 3.04198 -0.07295 2.12318 -1.13135 -0.00928 3.13695 0.01519 -3.12844 -0.00343 3.13341 -1.16890 1.94755 0.90602 -2.26071 2.99956 -0.16717 1.85118 -1.22305 -2.41700 0.79195 -0.25895 2.95000 -3.05533 0.05967 0.02011 3.13511 3.05871 -0.04892 -0.01680 -3.12443 -0.00166 3.12312 -3.11672 0.00806 -0.00489 -3.12489 3.10294 -0.01707 -0.11385 3.04805 3.13621 0.01493 -3.03521 0.11375 -0.00493 -3.13917 3.10454 -0.02084 -0.02032 3.13749 -3.10135 0.02407 0.01879 -3.13897 -3.13799 0.00604 -0.01658 3.12745 -0.00307 3.14155 3.13103 -0.00754 -3.13426 0.00817 0.00488 -3.13587 -3.13927 0.00148 -0.00070 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001503 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.462058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7574 1.857 1.7858 1.3595 1.4546 1.3524 1.2651 1.4016 1.3215 1.3193 1.3623 1.5283 1.0923 1.09 1.5033 1.0915 1.0884 1.397 1.3993 1.3934 1.083 1.389 1.0846 1.4046 1.4021 1.3892 1.0824 1.3927 1.0823 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.7585 120.7718 109.3192 129.4131 125.1379 102.6598 102.8559 110.8513 107.6455 109.3261 109.9133 110.203 108.8411 110.9249 103.6044 107.878 112.3781 112.4458 109.1573 120.0035 113.2409 126.7403 120.6314 120.5308 118.7281 120.9281 119.6448 119.4096 121.0778 119.7378 119.1562 119.5672 122.0501 118.0773 119.044 120.7099 120.2391 118.963 120.8237 120.2017 110.3343 122.9391 126.7265 119.5798 118.9043 121.5059 121.0495 118.5601 120.3891 119.5236 119.2322 121.2378 118.8931 120.2152 120.8915 119.3857 120.3476 120.2665 119.0897 119.828 121.0822 114.8166 121.6208 123.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -63.7979 175.4117 59.7645 -32.7538 145.9171 173.7007 1.0513 -66.0637 173.6965 55.6179 104.9455 -15.2943 -133.3729 -1.2707 178.8411 -173.0906 7.0212 174.2934 -4.1826 121.641 -64.8304 -0.5298 179.7344 0.8766 -179.2405 -0.2018 179.5282 -66.9814 111.5823 51.8987 -129.5376 171.8528 -9.5835 106.0681 -70.0747 -138.4796 45.3776 -14.8333 169.0238 -175.0611 3.4114 1.1502 179.6227 175.2552 -2.7977 -0.96 -179.013 -0.096 178.9408 -178.572 0.4648 -0.28 -179.0422 177.7841 -0.9781 -6.5248 174.6398 179.6908 0.8554 -173.9038 6.517 -0.2829 -179.8621 177.8808 -1.1905 -1.1607 179.7679 -177.6978 1.3761 1.0722 -179.8538 -179.7927 0.3465 -0.9496 179.1896 -0.1754 179.9974 179.3962 -0.4311 -179.5792 0.4684 0.2806 -179.6718 -179.8674 0.0846 -0.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533012456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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4.776773 6.357075 6.430102 5.478921 4.443866 4.604311 3.323635 4.167431 3.879197 8.767072 5.530377 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156178 0.1177801 0.0996285 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2732.7494487506 38 38 38 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 -0.0493510347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2791.4068666176 38 38 38 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 -0.0543843578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.1866284146 38 38 38 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 -0.0503090099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.1415085513 38 38 38 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 -0.0497309940 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.2826723679 38 38 38 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 -0.0512562466 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.1766646678 38 38 38 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 -0.0513733039 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9989736874 38 38 38 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 -0.0524485281 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.7008443125 38 38 38 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 -0.0524953461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.6848121903 38 38 38 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 -0.0526979773 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.1095595706 38 38 38 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 -0.0530092514 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.5528727160 38 38 38 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 -0.0529893194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.7729646879 38 38 38 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 -0.0526984732 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4916412480 38 38 38 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 -0.0529955834 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.1112439405 38 38 38 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 -0.0529222028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.3232610692 38 38 38 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 -0.0529314859 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.5185834741 38 38 38 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 -0.0529437858 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6164723805 38 38 38 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 -0.0529556822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6700162517 38 38 38 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 -0.0529621068 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7349820724 38 38 38 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 -0.0529682768 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= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.15343829481 -2653.31343461171 -0.159996316896 -2653.68542208516 -0.371987473448 -2653.73257704583 -0.047154960676 -2653.76986552656 -0.037288480728 -2653.77141710409 -0.001551577526 -2653.77171502300 -0.000297918915 -2653.77173431837 -0.000019295365 -2653.77173660100 -0.000002282630 -2653.77173715752 -0.000000556527 -2653.77173721258 -0.000000055059 -2653.77173721525 -0.000000002663 -2653.77173721581 -0.000000000562 -2653.77173721579 0.000000000015 -2653.77173721573 0.000000000062 -2653.77173721624 -0.000000000507 -2653.77173721564 0.000000000595 -2653.77173722 17 2.647041976084e+03 -1.184159193905e+04 3.750888118879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -5.31751646e-02 -1.06077649e+00 3.82665493e-02 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 17 17 17 16 7 7 7 7 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 1 -0.002245064 0.002925999 0.014796597 0.000103136 -0.004237643 -0.013671589 0.008253471 -0.011968090 -0.002683733 -0.000271535 0.011598961 0.005541371 0.006633665 0.002850059 0.009049775 -0.005454457 -0.004867970 0.002078896 -0.000170062 -0.019153815 -0.003426982 -0.004448648 0.010647760 -0.010690675 0.006946776 -0.000645014 0.006835095 -0.007303161 -0.003034868 0.002902660 0.002571665 0.003896152 0.000705243 -0.002096530 0.000216147 0.002245628 0.000631618 -0.004266379 0.003343554 -0.001416387 0.004818101 0.000024594 0.000712075 -0.000043938 -0.001252742 0.000597742 -0.005440223 0.000506894 -0.001358086 0.004383860 -0.003018460 0.003487175 0.013841788 0.009729123 0.001682962 -0.002963681 -0.005065919 -0.001586659 0.001817501 -0.005997142 0.000186504 0.001949576 0.005750954 0.001954314 -0.003153649 0.004048876 -0.000038230 0.000111890 -0.005638290 -0.003655688 0.005296208 0.001419286 -0.004891824 -0.004364432 -0.016672023 -0.000078437 0.001022256 0.000017077 -0.000465284 -0.001157977 -0.000480147 -0.000156607 0.001106685 -0.000066424 0.000876471 -0.000589433 -0.000075514 0.000537806 -0.000208437 0.000872412 -0.000095946 0.000942490 0.000504761 0.000175380 -0.000868812 -0.000844134 -0.000014386 0.000254369 -0.001098721 0.000076421 -0.000269599 0.000446008 -0.000180447 0.000626498 0.000589224 0.000215138 -0.000291229 0.000434526 0.000496021 -0.000731533 -0.000847351 -0.000210902 -0.000049578 -0.000312706 0.019153815 0.004963683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77617111862 -2653.77617464457 -0.000003525946 -2653.77617464153 0.000000003032 -2653.77617469511 -0.000000053573 -2653.77617469928 -0.000000004173 -2653.77617470069 -0.000000001412 -2653.77617470056 0.000000000128 -2653.77617470071 -0.000000000146 -2653.77617470066 0.000000000054 -2653.77617470071 -0.000000000054 -2653.77617470 10 2.646281692371e+03 -1.179451976953e+04 3.727779888660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT232745.100S Fri Jul 23 21:51:52 2021 -1.07992017e-01 -1.08310500e+00 2.24764620e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 4.351E-9 8.244E-6 4.6659288,1.1099267,-5.7758555,2.0027858,-1.6659001,6.8653207 C01 [X(C17H13Cl3N4S1)] -0.0310508 0.7826559 0.7561544 0.000001379 -0.000002428 -0.000004310 0.000000546 0.000003162 0.000008228 -0.000006581 0.000008687 0.000001549 0.000004574 -0.000005976 -0.000005736 0.000036922 0.000015021 0.000024138 0.000011197 -0.000005684 -0.000008395 -0.000005909 -0.000011464 -0.000013546 -0.000013350 0.000010579 0.000005416 -0.000028489 -0.000002119 -0.000009748 0.000006018 0.000000258 -0.000001445 -0.000009049 0.000001008 0.000010577 -0.000002862 -0.000003872 0.000004294 0.000008464 -0.000001896 0.000000735 0.000001821 0.000004538 0.000004412 -0.000008724 0.000010094 0.000008821 -0.000002758 0.000005459 0.000003215 0.000002266 0.000002550 0.000000918 -0.000005016 0.000001368 -0.000002928 -0.000005524 0.000009484 0.000012749 0.000005614 -0.000012250 -0.000011532 0.000000928 -0.000009584 -0.000017298 0.000000919 -0.000001511 -0.000012303 -0.000010035 0.000014554 -0.000000516 0.000013734 -0.000022172 0.000008081 0.000001884 -0.000013685 -0.000007714 0.000006931 0.000000406 0.000002485 0.000001010 -0.000000380 0.000000656 0.000003329 0.000005457 -0.000000868 -0.000002484 0.000000027 0.000002263 -0.000004600 -0.000000121 -0.000001487 -0.000003480 0.000000692 -0.000000672 -0.000001543 -0.000001577 0.000001707 -0.000002703 0.000000805 0.000000147 0.000007118 0.000000469 -0.000004579 -0.000000651 0.000001612 0.000002438 -0.000000708 0.000000020 0.000002573 -0.000000488 -0.000001550 -0.000000817 0.000000300 0.000000021 -0.000001506 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization imibenconazole_trans CONF17 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF17 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 35 35 35 32 14 14 14 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF17/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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7574 1.857 1.7858 1.3595 1.4546 1.3524 1.2651 1.4016 1.3215 1.3193 1.3623 1.5283 1.0923 1.09 1.5033 1.0915 1.0884 1.397 1.3993 1.3934 1.083 1.389 1.0846 1.4046 1.4021 1.3892 1.0824 1.3927 1.0823 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.7585 120.7718 109.3192 129.4131 125.1379 102.6598 102.8559 110.8513 107.6455 109.3261 109.9133 110.203 108.8411 110.9249 103.6044 107.878 112.3781 112.4458 109.1573 120.0035 113.2409 126.7403 120.6314 120.5308 118.7281 120.9281 119.6448 119.4096 121.0778 119.7378 119.1562 119.5672 122.0501 118.0773 119.044 120.7099 120.2391 118.963 120.8237 120.2017 110.3343 122.9391 126.7265 119.5798 118.9043 121.5059 121.0495 118.5601 120.3891 119.5236 119.2322 121.2378 118.8931 120.2152 120.8915 119.3857 120.3476 120.2665 119.0897 119.828 121.0822 114.8166 121.6208 123.562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -63.7979 175.4117 59.7645 -32.7538 145.9171 173.7007 1.0513 -66.0637 173.6965 55.6179 104.9455 -15.2943 -133.3729 -1.2707 178.8411 -173.0906 7.0212 174.2934 -4.1826 121.641 -64.8304 -0.5298 179.7344 0.8766 -179.2405 -0.2018 179.5282 -66.9814 111.5823 51.8987 -129.5376 171.8528 -9.5835 106.0681 -70.0747 -138.4796 45.3776 -14.8333 169.0238 -175.0611 3.4114 1.1502 179.6227 175.2552 -2.7977 -0.96 -179.013 -0.096 178.9408 -178.572 0.4648 -0.28 -179.0422 177.7841 -0.9781 -6.5248 174.6398 179.6908 0.8554 -173.9038 6.517 -0.2829 -179.8621 177.8808 -1.1905 -1.1607 179.7679 -177.6978 1.3761 1.0722 -179.8538 -179.7927 0.3465 -0.9496 179.1896 -0.1754 179.9974 179.3962 -0.4311 -179.5792 0.4684 0.2806 -179.6718 -179.8674 0.0846 -0.04 179.912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00445 0.00583 0.00675 0.01022 0.01310 0.01610 0.01648 0.01714 0.01745 0.01791 0.01883 0.02052 0.02200 0.02226 0.02267 0.02398 0.02455 0.02507 0.02548 0.02649 0.02795 0.02842 0.02907 0.02961 0.03196 0.03715 0.04347 0.04992 0.05313 0.05506 0.06109 0.06936 0.07236 0.07767 0.08658 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11740 0.11869 0.12401 0.12598 0.12648 0.13332 0.14920 0.15869 0.15915 0.16032 0.16482 0.17073 0.18089 0.18270 0.18530 0.19079 0.19279 0.19354 0.20015 0.20670 0.21108 0.21698 0.23225 0.23849 0.25351 0.25440 0.25766 0.25797 0.26777 0.29321 0.30951 0.31252 0.32007 0.32971 0.33720 0.33873 0.34633 0.34797 0.35474 0.35572 0.35937 0.35969 0.36068 0.36137 0.36187 0.36458 0.36870 0.37019 0.37806 0.41085 0.41367 0.41370 0.42167 0.42893 0.45314 0.45954 0.46359 0.46540 0.46547 0.50175 0.50739 0.50910 0.52448 0.60087 0.62078 0.79796 Angle between quadratic step and forces= 68.73 degrees. 1 2 0.00034175 0.00000027 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31367 3.32597 3.32093 3.50922 3.37464 2.56907 2.74878 2.55575 2.39074 2.64864 2.49726 2.49310 2.57440 2.88815 2.06407 2.05975 2.84082 2.06264 2.05671 2.63989 2.64435 2.63308 2.04649 2.62487 2.04961 2.65431 2.64959 2.62517 2.04536 2.63174 2.04517 2.03933 2.62639 2.62788 2.04563 2.62903 2.04306 2.62804 2.04506 2.03909 1.74111 2.10787 1.90798 2.25868 2.18407 1.79175 1.79517 1.93472 1.87877 1.90810 1.91835 1.92340 1.89964 1.93600 1.80824 1.88283 1.96137 1.96255 1.90515 2.09446 1.97643 2.21203 2.10542 2.10366 2.07220 2.11059 2.08820 2.08409 2.11321 2.08982 2.07967 2.08684 2.13018 2.06084 2.07771 2.10679 2.09857 2.07630 2.10877 2.09792 1.92570 2.14569 2.21179 2.08706 2.07527 2.12068 2.11271 2.06926 2.10119 2.08608 2.08099 2.11600 2.07508 2.09815 2.10996 2.08367 2.10046 2.09905 2.07851 2.09139 2.11328 2.00393 2.12268 2.15656 -1.11348 3.06151 1.04309 -0.57166 2.54673 3.03165 0.01835 -1.15303 3.03158 0.97071 1.83165 -0.26694 -2.32780 -0.02218 3.12137 -3.02100 0.12254 3.04199 -0.07300 2.12304 -1.13150 -0.00925 3.13696 0.01530 -3.12834 -0.00352 3.13336 -1.16905 1.94748 0.90580 -2.26086 2.99940 -0.16726 1.85124 -1.22303 -2.41692 0.79199 -0.25889 2.95002 -3.05539 0.05954 0.02008 3.13501 3.05878 -0.04883 -0.01676 -3.12437 -0.00168 3.12311 -3.11667 0.00811 -0.00489 -3.12488 3.10292 -0.01707 -0.11388 3.04804 3.13620 0.01493 -3.03519 0.11374 -0.00494 -3.13919 3.10461 -0.02078 -0.02026 3.13754 -3.10141 0.02402 0.01871 -3.13904 -3.13797 0.00605 -0.01657 3.12745 -0.00306 3.14155 3.13105 -0.00752 -3.13425 0.00817 0.00490 -3.13586 -3.13928 0.00148 -0.00070 3.14006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156178 0.1177801 0.0996285 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= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470083 -2653.77617470075 0.000000000082 -2653.77617470 2 2.646281692334e+03 -1.179451977052e+04 3.727779889685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.72% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.95D+02 7.36D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.04D+02 1.97D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.30D+00 7.43D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 7.67D-03 6.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.44D-05 5.13D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 4.35D-08 1.32D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-11 5.32D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 8.89D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.30D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.637 16.455 311.291 -18.446 17.789 200.660 496.350 29.806 526.546 -46.084 33.707 319.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122006.400S Sat Jul 24 00:01:01 2021 -1.07991867e-01 -1.08310509e+00 2.24763547e-02 3.34637213e+02 1.64549072e+01 3.11290662e+02 -1.84456809e+01 1.77888501e+01 2.00659573e+02 -2.0008 -1.1202 -0.0030 -0.0025 -0.0016 3.4320 14.3209 21.1792 22.7024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2980 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0.000001707 -0.000002704 0.000000806 0.000000144 0.000007118 0.000000470 -0.000004579 -0.000000650 0.000001609 0.000002441 -0.000000707 0.000000019 0.000002573 -0.000000488 -0.000001550 -0.000000815 0.000000299 0.000000020 -0.000001510 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF17 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 35 35 35 32 14 14 14 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7349820724 38 38 38 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 -0.0529682768 0.000000 9.205864 0.000000 5.421561 8.769882 0.000000 4.995251 6.832303 8.534350 0.000000 5.965436 5.865099 7.444510 3.219093 0.000000 2.981606 6.536264 5.950615 2.655001 3.427181 0.000000 6.333434 4.665255 6.972223 3.941592 1.359494 3.649968 0.000000 8.098503 5.385338 9.166608 4.499683 2.193099 5.366689 2.261292 0.000000 4.657166 6.799389 6.836675 2.771064 1.454591 2.499927 2.446943 3.609793 0.000000 5.307506 6.044363 8.607541 1.856997 4.347993 2.940633 4.546967 5.362343 4.109536 0.000000 3.859208 6.540107 6.819135 1.785780 2.456478 1.265126 3.051063 4.390655 1.528345 2.785966 0.000000 5.993277 4.545263 8.295433 2.775313 4.088308 3.272747 3.848960 4.770511 4.260288 1.503298 3.187203 0.000000 5.680107 4.019964 7.254035 3.727221 4.437209 3.134558 3.873185 5.313678 4.540133 2.520208 3.491924 1.396970 0.000000 7.249457 4.015025 9.238808 3.363882 4.129737 4.388057 3.812693 4.122516 4.719167 2.520973 4.001482 1.399331 2.406000 0.000000 2.734845 6.672506 4.553556 4.002859 3.885374 1.401601 3.848260 5.891991 2.988336 4.228036 2.367731 4.267482 3.718681 5.340126 0.000000 6.697713 2.727126 7.261976 4.849889 4.781813 4.157905 3.855201 5.285126 5.192686 3.804144 4.458643 2.427723 1.393366 2.785989 4.420822 0.000000 8.080332 2.726022 9.260551 4.573389 4.498919 5.175831 3.798560 4.079986 5.352887 3.802217 4.871393 2.427796 2.788101 1.389023 5.861165 2.424028 0.000000 7.140420 6.198136 8.756466 3.636409 1.352442 4.588124 2.212211 1.319291 2.538302 4.865994 3.473533 4.619343 5.239533 4.285192 5.201859 5.520368 4.620251 0.000000 1.753520 7.928820 4.010730 4.985135 5.118567 2.424924 5.185953 7.206680 4.024888 5.212639 3.443452 5.458643 4.867421 6.630603 1.404600 5.609443 7.204002 6.425244 0.000000 4.026735 5.807807 4.021535 4.751409 3.763205 2.452769 3.287312 5.523082 3.322919 4.872391 3.113753 4.471198 3.684675 5.329968 1.402104 3.930061 5.514840 5.094671 2.406789 0.000000 7.818487 1.760026 8.316269 5.179079 4.789795 5.057882 3.798082 4.687246 5.545604 4.286489 5.043811 2.785825 2.398067 2.396323 5.442993 1.389181 1.392659 5.216628 6.735485 4.870075 0.000000 2.713370 8.398848 2.720498 6.311509 6.012588 3.705848 5.906255 8.041014 5.035931 6.481631 4.687801 6.553805 5.766607 7.683612 2.438207 6.272394 8.083091 7.353310 1.389827 2.791367 7.429170 0.000000 4.534315 6.413607 2.730126 6.126452 4.905291 3.720585 4.324229 6.566678 4.493891 6.205084 4.449021 5.746303 4.795327 6.582167 2.431256 4.809834 6.606903 6.219806 2.780863 1.390612 5.772999 2.422241 0.000000 4.005674 7.709858 1.757360 6.781765 5.909852 4.193861 5.534084 7.749058 5.218082 6.890078 5.079535 6.659664 5.719662 7.646970 2.796204 5.914400 7.807991 7.251928 2.394915 2.401194 6.996235 1.391222 1.390697 0.000000 7.608506 4.326057 8.121685 4.589259 2.093331 4.831796 1.321491 1.362311 3.486523 5.132045 4.115667 4.278649 4.486313 3.786671 5.143683 4.242713 3.494236 2.096715 6.497922 4.536238 3.729362 7.208903 5.494993 6.765059 0.000000 4.980775 7.736202 7.621630 2.907524 2.066902 3.235499 3.319838 3.926135 1.092261 4.565193 2.160099 4.960103 5.433553 5.343591 3.833814 6.172417 6.094120 2.658889 4.666494 4.334422 6.452693 5.711230 5.445646 6.035613 4.148187 0.000000 4.352719 7.069237 5.920188 3.724378 2.086451 2.666996 2.714743 4.228419 1.089973 4.888176 2.162054 4.945590 4.945938 5.503087 2.609984 5.480014 5.993522 3.282684 3.487431 2.795080 5.960487 4.288826 3.747751 4.385577 3.892589 1.774833 0.000000 6.140860 6.577628 9.683791 2.365024 5.113394 3.975794 5.389163 5.857651 4.952327 1.091500 3.712697 2.168104 3.346715 2.770887 5.294893 4.541743 4.129220 5.405715 6.220466 5.962623 4.837509 7.513085 7.295518 7.967607 5.800553 5.254955 5.818443 0.000000 4.556411 6.552080 8.130562 2.423610 4.920962 2.651366 5.093108 6.211969 4.416844 1.088364 2.924617 2.166524 2.653154 3.429367 3.858996 4.043351 4.591462 5.633315 4.623097 4.688594 4.818396 5.889127 5.935443 6.436248 5.861764 4.903380 5.028858 1.776398 0.000000 4.853963 4.870305 6.617508 3.915359 4.854202 2.715694 4.395063 6.068616 4.645378 2.722269 3.441236 2.149628 1.082955 3.389484 3.157506 2.143876 3.870988 5.823482 4.104008 3.336849 3.378391 4.987670 4.364331 5.080432 5.224587 5.536116 4.907061 3.627657 2.407752 0.000000 7.725545 4.863655 10.102686 3.272364 4.335188 4.913964 4.292292 4.089013 4.945609 2.724525 4.312896 2.154109 3.391226 1.084608 6.008691 3.870365 2.138625 4.198987 7.275177 6.125328 3.377267 8.412880 7.431277 8.465554 4.112815 5.369747 5.862579 2.626522 3.771399 4.289256 0.000000 6.790501 2.864456 6.651146 5.697934 5.409184 4.552971 4.372590 6.023936 5.739785 4.674462 5.056828 3.410180 2.157157 3.868302 4.500425 1.082355 3.402363 6.269076 5.551782 3.818697 2.148431 5.991406 4.410999 5.480372 4.851336 6.779636 5.838139 5.467627 4.730149 2.477946 4.952604 0.000000 9.071308 2.860431 10.133096 5.278356 4.960201 6.127906 4.282651 4.036886 5.994300 4.672738 5.691238 3.410946 3.870312 2.154348 6.816796 3.401468 1.082256 4.809833 8.184845 6.408751 2.151086 9.050303 7.467600 8.719182 3.642907 6.652867 6.671334 4.855550 5.546571 4.953161 2.472098 4.291058 0.000000 7.381827 7.193379 9.458917 3.705263 2.140305 5.041439 3.239897 2.146602 2.873719 5.188217 3.819741 5.210845 5.989478 4.894503 5.770890 6.420443 5.407482 1.079165 6.889262 5.861463 6.136906 7.888526 7.006968 7.928580 3.154710 2.560210 3.693266 5.594333 5.962034 6.521998 4.605068 7.214764 5.553086 0.000000 4.876497 4.869449 4.881363 4.468957 3.122340 2.676669 2.371024 4.623166 3.097246 4.558643 3.008100 3.904766 3.184492 4.548155 2.142181 3.225301 4.588574 4.375485 3.384749 1.082500 3.966197 3.873798 2.151422 3.386860 3.543241 4.182860 2.797653 5.617994 4.603685 3.162925 5.361959 3.250896 5.423722 5.254450 0.000000 2.845632 9.435040 2.865909 7.117915 6.986702 4.570520 6.955112 9.057058 5.920174 7.297722 5.557418 7.485188 6.713686 8.664901 3.414998 7.267038 9.113405 8.312346 2.147752 3.872488 8.461119 1.081138 3.404055 2.156111 8.263704 6.488546 5.161257 8.288727 6.616224 5.865217 9.371466 6.955260 10.095210 8.783130 4.954890 0.000000 5.616481 6.074808 2.871494 6.834002 5.240917 4.598636 4.443093 6.629392 5.096756 6.865821 5.206017 6.204896 5.190012 6.878687 3.411354 4.909605 6.684493 6.475206 3.863048 2.150734 5.733102 3.400936 1.082197 2.149954 5.455117 6.079089 4.358452 7.944422 6.696031 4.909832 7.769744 4.385758 7.459725 7.348114 2.485000 4.296437 0.000000 8.326836 3.552104 8.331388 5.443957 3.133093 5.535731 2.099022 2.155356 4.470036 5.710016 4.975913 4.630090 4.665589 4.004699 5.735699 4.098792 3.327722 3.138317 7.095275 4.937257 3.370077 7.694124 5.750242 7.096619 1.079041 5.199016 4.776773 6.357075 6.430102 5.478921 4.443866 4.604311 3.323635 4.167431 3.879197 8.767072 5.530377 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156178 0.1177801 0.0996285 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= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470081 -2653.77617470054 0.000000000278 -2653.77617470 2 2.646281692313e+03 -1.179451977100e+04 3.727779890189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1523.400S Sat Jul 24 00:02:39 2021 GINC-DEPAZ22 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=5.608e-10 Dipole=-0.0310508,0.7826558,0.7561546 Quadrupole=4.6659299,1.109926,-5.7758559,2.0027869,-1.6659015,6.8653218 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1762447004 -1.2617567948 4.073483368 0 -2.5552527045 -0.2547058728 -4.2817370499 0 3.3800763619 -4.6431287089 0.4537075835 0 -0.9679136636 2.5898811187 1.7240140036 0 1.2059127587 2.3920133336 -0.6419711085 0 0.074514525 0.1483414845 1.6885749945 0 0.8368708032 1.5118990119 -1.6101809835 0 0.6262913275 3.6379305987 -2.3511854117 0 1.5218831706 1.9315215033 0.7011395607 0 -2.4956941242 1.5621998238 1.4827774361 0 0.281181448 1.3592330298 1.3859640452 0 -2.6045803296 1.0877914897 0.0604604335 0 -2.3431596389 -0.2447633281 -0.2673843895 0 -2.8911236481 1.990186785 -0.9699291638 0 0.9259686062 -0.9189672413 1.3717741739 0 -2.3422638507 -0.6687971585 -1.5946608658 0 -2.898211795 1.5833414982 -2.2980147373 0 1.0555060696 3.6542402103 -1.103773277 0 1.4517893128 -1.715533409 2.4022574611 0 1.1709197909 -1.3074180046 0.0470103189 0 -2.6082925187 0.2546032101 -2.5978480353 0 2.2097072714 -2.848235271 2.1299249806 0 1.9176569078 -2.4447373756 -0.24054955 0 2.4318311135 -3.2055809618 0.803854057 0 0.5058533503 2.3064340396 -2.6129168575 0 1.8963415443 2.7884843504 1.2654361048 0 2.3051688378 1.1754051397 0.6482925726 0 -3.3065088445 2.2389758638 1.7583256355 0 -2.4603531489 0.7390007483 2.1938546436 0 -2.1136451595 -0.9544518112 0.5177638541 0 -3.080753877 3.0320208072 -0.7354131695 0 -2.1225067844 -1.6984111062 -1.845847781 0 -3.1052608981 2.288125638 -3.0928033351 0 1.2688290123 4.5270719733 -0.5060643513 0 0.7712399729 -0.6979159829 -0.7533456655 0 2.6153260458 -3.4390409844 2.9394200625 0 2.0997547455 -2.7341155289 -1.2673166191 0 0.164217801 1.9127070848 -3.5576885217 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF17 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 35 35 35 32 14 14 14 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7349820724 38 38 38 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 -0.0529682768 0.000000 9.205864 0.000000 5.421561 8.769882 0.000000 4.995251 6.832303 8.534350 0.000000 5.965436 5.865099 7.444510 3.219093 0.000000 2.981606 6.536264 5.950615 2.655001 3.427181 0.000000 6.333434 4.665255 6.972223 3.941592 1.359494 3.649968 0.000000 8.098503 5.385338 9.166608 4.499683 2.193099 5.366689 2.261292 0.000000 4.657166 6.799389 6.836675 2.771064 1.454591 2.499927 2.446943 3.609793 0.000000 5.307506 6.044363 8.607541 1.856997 4.347993 2.940633 4.546967 5.362343 4.109536 0.000000 3.859208 6.540107 6.819135 1.785780 2.456478 1.265126 3.051063 4.390655 1.528345 2.785966 0.000000 5.993277 4.545263 8.295433 2.775313 4.088308 3.272747 3.848960 4.770511 4.260288 1.503298 3.187203 0.000000 5.680107 4.019964 7.254035 3.727221 4.437209 3.134558 3.873185 5.313678 4.540133 2.520208 3.491924 1.396970 0.000000 7.249457 4.015025 9.238808 3.363882 4.129737 4.388057 3.812693 4.122516 4.719167 2.520973 4.001482 1.399331 2.406000 0.000000 2.734845 6.672506 4.553556 4.002859 3.885374 1.401601 3.848260 5.891991 2.988336 4.228036 2.367731 4.267482 3.718681 5.340126 0.000000 6.697713 2.727126 7.261976 4.849889 4.781813 4.157905 3.855201 5.285126 5.192686 3.804144 4.458643 2.427723 1.393366 2.785989 4.420822 0.000000 8.080332 2.726022 9.260551 4.573389 4.498919 5.175831 3.798560 4.079986 5.352887 3.802217 4.871393 2.427796 2.788101 1.389023 5.861165 2.424028 0.000000 7.140420 6.198136 8.756466 3.636409 1.352442 4.588124 2.212211 1.319291 2.538302 4.865994 3.473533 4.619343 5.239533 4.285192 5.201859 5.520368 4.620251 0.000000 1.753520 7.928820 4.010730 4.985135 5.118567 2.424924 5.185953 7.206680 4.024888 5.212639 3.443452 5.458643 4.867421 6.630603 1.404600 5.609443 7.204002 6.425244 0.000000 4.026735 5.807807 4.021535 4.751409 3.763205 2.452769 3.287312 5.523082 3.322919 4.872391 3.113753 4.471198 3.684675 5.329968 1.402104 3.930061 5.514840 5.094671 2.406789 0.000000 7.818487 1.760026 8.316269 5.179079 4.789795 5.057882 3.798082 4.687246 5.545604 4.286489 5.043811 2.785825 2.398067 2.396323 5.442993 1.389181 1.392659 5.216628 6.735485 4.870075 0.000000 2.713370 8.398848 2.720498 6.311509 6.012588 3.705848 5.906255 8.041014 5.035931 6.481631 4.687801 6.553805 5.766607 7.683612 2.438207 6.272394 8.083091 7.353310 1.389827 2.791367 7.429170 0.000000 4.534315 6.413607 2.730126 6.126452 4.905291 3.720585 4.324229 6.566678 4.493891 6.205084 4.449021 5.746303 4.795327 6.582167 2.431256 4.809834 6.606903 6.219806 2.780863 1.390612 5.772999 2.422241 0.000000 4.005674 7.709858 1.757360 6.781765 5.909852 4.193861 5.534084 7.749058 5.218082 6.890078 5.079535 6.659664 5.719662 7.646970 2.796204 5.914400 7.807991 7.251928 2.394915 2.401194 6.996235 1.391222 1.390697 0.000000 7.608506 4.326057 8.121685 4.589259 2.093331 4.831796 1.321491 1.362311 3.486523 5.132045 4.115667 4.278649 4.486313 3.786671 5.143683 4.242713 3.494236 2.096715 6.497922 4.536238 3.729362 7.208903 5.494993 6.765059 0.000000 4.980775 7.736202 7.621630 2.907524 2.066902 3.235499 3.319838 3.926135 1.092261 4.565193 2.160099 4.960103 5.433553 5.343591 3.833814 6.172417 6.094120 2.658889 4.666494 4.334422 6.452693 5.711230 5.445646 6.035613 4.148187 0.000000 4.352719 7.069237 5.920188 3.724378 2.086451 2.666996 2.714743 4.228419 1.089973 4.888176 2.162054 4.945590 4.945938 5.503087 2.609984 5.480014 5.993522 3.282684 3.487431 2.795080 5.960487 4.288826 3.747751 4.385577 3.892589 1.774833 0.000000 6.140860 6.577628 9.683791 2.365024 5.113394 3.975794 5.389163 5.857651 4.952327 1.091500 3.712697 2.168104 3.346715 2.770887 5.294893 4.541743 4.129220 5.405715 6.220466 5.962623 4.837509 7.513085 7.295518 7.967607 5.800553 5.254955 5.818443 0.000000 4.556411 6.552080 8.130562 2.423610 4.920962 2.651366 5.093108 6.211969 4.416844 1.088364 2.924617 2.166524 2.653154 3.429367 3.858996 4.043351 4.591462 5.633315 4.623097 4.688594 4.818396 5.889127 5.935443 6.436248 5.861764 4.903380 5.028858 1.776398 0.000000 4.853963 4.870305 6.617508 3.915359 4.854202 2.715694 4.395063 6.068616 4.645378 2.722269 3.441236 2.149628 1.082955 3.389484 3.157506 2.143876 3.870988 5.823482 4.104008 3.336849 3.378391 4.987670 4.364331 5.080432 5.224587 5.536116 4.907061 3.627657 2.407752 0.000000 7.725545 4.863655 10.102686 3.272364 4.335188 4.913964 4.292292 4.089013 4.945609 2.724525 4.312896 2.154109 3.391226 1.084608 6.008691 3.870365 2.138625 4.198987 7.275177 6.125328 3.377267 8.412880 7.431277 8.465554 4.112815 5.369747 5.862579 2.626522 3.771399 4.289256 0.000000 6.790501 2.864456 6.651146 5.697934 5.409184 4.552971 4.372590 6.023936 5.739785 4.674462 5.056828 3.410180 2.157157 3.868302 4.500425 1.082355 3.402363 6.269076 5.551782 3.818697 2.148431 5.991406 4.410999 5.480372 4.851336 6.779636 5.838139 5.467627 4.730149 2.477946 4.952604 0.000000 9.071308 2.860431 10.133096 5.278356 4.960201 6.127906 4.282651 4.036886 5.994300 4.672738 5.691238 3.410946 3.870312 2.154348 6.816796 3.401468 1.082256 4.809833 8.184845 6.408751 2.151086 9.050303 7.467600 8.719182 3.642907 6.652867 6.671334 4.855550 5.546571 4.953161 2.472098 4.291058 0.000000 7.381827 7.193379 9.458917 3.705263 2.140305 5.041439 3.239897 2.146602 2.873719 5.188217 3.819741 5.210845 5.989478 4.894503 5.770890 6.420443 5.407482 1.079165 6.889262 5.861463 6.136906 7.888526 7.006968 7.928580 3.154710 2.560210 3.693266 5.594333 5.962034 6.521998 4.605068 7.214764 5.553086 0.000000 4.876497 4.869449 4.881363 4.468957 3.122340 2.676669 2.371024 4.623166 3.097246 4.558643 3.008100 3.904766 3.184492 4.548155 2.142181 3.225301 4.588574 4.375485 3.384749 1.082500 3.966197 3.873798 2.151422 3.386860 3.543241 4.182860 2.797653 5.617994 4.603685 3.162925 5.361959 3.250896 5.423722 5.254450 0.000000 2.845632 9.435040 2.865909 7.117915 6.986702 4.570520 6.955112 9.057058 5.920174 7.297722 5.557418 7.485188 6.713686 8.664901 3.414998 7.267038 9.113405 8.312346 2.147752 3.872488 8.461119 1.081138 3.404055 2.156111 8.263704 6.488546 5.161257 8.288727 6.616224 5.865217 9.371466 6.955260 10.095210 8.783130 4.954890 0.000000 5.616481 6.074808 2.871494 6.834002 5.240917 4.598636 4.443093 6.629392 5.096756 6.865821 5.206017 6.204896 5.190012 6.878687 3.411354 4.909605 6.684493 6.475206 3.863048 2.150734 5.733102 3.400936 1.082197 2.149954 5.455117 6.079089 4.358452 7.944422 6.696031 4.909832 7.769744 4.385758 7.459725 7.348114 2.485000 4.296437 0.000000 8.326836 3.552104 8.331388 5.443957 3.133093 5.535731 2.099022 2.155356 4.470036 5.710016 4.975913 4.630090 4.665589 4.004699 5.735699 4.098792 3.327722 3.138317 7.095275 4.937257 3.370077 7.694124 5.750242 7.096619 1.079041 5.199016 4.776773 6.357075 6.430102 5.478921 4.443866 4.604311 3.323635 4.167431 3.879197 8.767072 5.530377 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156178 0.1177801 0.0996285 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= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470082 -2653.77617470 1 2.646281692259e+03 -1.179451977160e+04 3.727779890841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 3.8379 323.05 0.1012 0.000 105 106 0.67614 -2653.63513541 2 Singlet-A 4.3084 287.78 0.0684 0.000 103 106 0.15307 104 106 0.66385 105 106 0.10291 3 Singlet-A 4.5512 272.42 0.0074 0.000 102 106 0.32388 102 110 -0.11413 103 106 0.18791 104 106 -0.10781 105 107 0.48526 105 108 0.27559 4 Singlet-A 4.6304 267.76 0.0149 0.000 102 106 -0.15588 103 106 0.61028 104 106 -0.16568 104 107 0.11105 105 108 -0.15942 5 Singlet-A 4.7652 260.19 0.0311 0.000 102 106 -0.24507 103 106 -0.15582 105 107 0.46171 105 108 -0.40820 6 Singlet-A 4.9427 250.84 0.0091 0.000 101 106 -0.33034 101 107 -0.19995 102 106 -0.13965 103 107 -0.18285 103 108 0.10134 104 107 0.13728 104 108 -0.29263 104 109 0.35078 105 109 0.16110 7 Singlet-A 4.9758 249.17 0.0356 0.000 102 106 0.47704 102 110 0.13528 105 108 -0.42064 105 109 0.19994 8 Singlet-A 5.0196 247.00 0.0357 0.000 103 106 -0.10963 103 107 0.33601 103 108 -0.14041 104 107 0.53201 105 109 0.13564 9 Singlet-A 5.0734 244.38 0.0390 0.000 101 106 0.21773 102 106 -0.18698 102 110 -0.10556 105 109 0.59768 10 Singlet-A 5.1337 241.51 0.0062 0.000 101 106 0.55842 101 107 -0.14424 104 107 0.15628 104 108 -0.16801 104 109 0.22149 105 109 -0.13621 PT51176.200S Sat Jul 24 00:57:23 2021 GINC-DEPAZ22 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=4.538e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1762447004 -1.2617567948 4.073483368 0 -2.5552527045 -0.2547058728 -4.2817370499 0 3.3800763619 -4.6431287089 0.4537075835 0 -0.9679136636 2.5898811187 1.7240140036 0 1.2059127587 2.3920133336 -0.6419711085 0 0.074514525 0.1483414845 1.6885749945 0 0.8368708032 1.5118990119 -1.6101809835 0 0.6262913275 3.6379305987 -2.3511854117 0 1.5218831706 1.9315215033 0.7011395607 0 -2.4956941242 1.5621998238 1.4827774361 0 0.281181448 1.3592330298 1.3859640452 0 -2.6045803296 1.0877914897 0.0604604335 0 -2.3431596389 -0.2447633281 -0.2673843895 0 -2.8911236481 1.990186785 -0.9699291638 0 0.9259686062 -0.9189672413 1.3717741739 0 -2.3422638507 -0.6687971585 -1.5946608658 0 -2.898211795 1.5833414982 -2.2980147373 0 1.0555060696 3.6542402103 -1.103773277 0 1.4517893128 -1.715533409 2.4022574611 0 1.1709197909 -1.3074180046 0.0470103189 0 -2.6082925187 0.2546032101 -2.5978480353 0 2.2097072714 -2.848235271 2.1299249806 0 1.9176569078 -2.4447373756 -0.24054955 0 2.4318311135 -3.2055809618 0.803854057 0 0.5058533503 2.3064340396 -2.6129168575 0 1.8963415443 2.7884843504 1.2654361048 0 2.3051688378 1.1754051397 0.6482925726 0 -3.3065088445 2.2389758638 1.7583256355 0 -2.4603531489 0.7390007483 2.1938546436 0 -2.1136451595 -0.9544518112 0.5177638541 0 -3.080753877 3.0320208072 -0.7354131695 0 -2.1225067844 -1.6984111062 -1.845847781 0 -3.1052608981 2.288125638 -3.0928033351 0 1.2688290123 4.5270719733 -0.5060643513 0 0.7712399729 -0.6979159829 -0.7533456655 0 2.6153260458 -3.4390409844 2.9394200625 0 2.0997547455 -2.7341155289 -1.2673166191 0 0.164217801 1.9127070848 -3.5576885217 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF17 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 35 35 35 32 14 14 14 14 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 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 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 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2766.7349820724 38 38 38 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 -0.0529682768 0.000000 9.205864 0.000000 5.421561 8.769882 0.000000 4.995251 6.832303 8.534350 0.000000 5.965436 5.865099 7.444510 3.219093 0.000000 2.981606 6.536264 5.950615 2.655001 3.427181 0.000000 6.333434 4.665255 6.972223 3.941592 1.359494 3.649968 0.000000 8.098503 5.385338 9.166608 4.499683 2.193099 5.366689 2.261292 0.000000 4.657166 6.799389 6.836675 2.771064 1.454591 2.499927 2.446943 3.609793 0.000000 5.307506 6.044363 8.607541 1.856997 4.347993 2.940633 4.546967 5.362343 4.109536 0.000000 3.859208 6.540107 6.819135 1.785780 2.456478 1.265126 3.051063 4.390655 1.528345 2.785966 0.000000 5.993277 4.545263 8.295433 2.775313 4.088308 3.272747 3.848960 4.770511 4.260288 1.503298 3.187203 0.000000 5.680107 4.019964 7.254035 3.727221 4.437209 3.134558 3.873185 5.313678 4.540133 2.520208 3.491924 1.396970 0.000000 7.249457 4.015025 9.238808 3.363882 4.129737 4.388057 3.812693 4.122516 4.719167 2.520973 4.001482 1.399331 2.406000 0.000000 2.734845 6.672506 4.553556 4.002859 3.885374 1.401601 3.848260 5.891991 2.988336 4.228036 2.367731 4.267482 3.718681 5.340126 0.000000 6.697713 2.727126 7.261976 4.849889 4.781813 4.157905 3.855201 5.285126 5.192686 3.804144 4.458643 2.427723 1.393366 2.785989 4.420822 0.000000 8.080332 2.726022 9.260551 4.573389 4.498919 5.175831 3.798560 4.079986 5.352887 3.802217 4.871393 2.427796 2.788101 1.389023 5.861165 2.424028 0.000000 7.140420 6.198136 8.756466 3.636409 1.352442 4.588124 2.212211 1.319291 2.538302 4.865994 3.473533 4.619343 5.239533 4.285192 5.201859 5.520368 4.620251 0.000000 1.753520 7.928820 4.010730 4.985135 5.118567 2.424924 5.185953 7.206680 4.024888 5.212639 3.443452 5.458643 4.867421 6.630603 1.404600 5.609443 7.204002 6.425244 0.000000 4.026735 5.807807 4.021535 4.751409 3.763205 2.452769 3.287312 5.523082 3.322919 4.872391 3.113753 4.471198 3.684675 5.329968 1.402104 3.930061 5.514840 5.094671 2.406789 0.000000 7.818487 1.760026 8.316269 5.179079 4.789795 5.057882 3.798082 4.687246 5.545604 4.286489 5.043811 2.785825 2.398067 2.396323 5.442993 1.389181 1.392659 5.216628 6.735485 4.870075 0.000000 2.713370 8.398848 2.720498 6.311509 6.012588 3.705848 5.906255 8.041014 5.035931 6.481631 4.687801 6.553805 5.766607 7.683612 2.438207 6.272394 8.083091 7.353310 1.389827 2.791367 7.429170 0.000000 4.534315 6.413607 2.730126 6.126452 4.905291 3.720585 4.324229 6.566678 4.493891 6.205084 4.449021 5.746303 4.795327 6.582167 2.431256 4.809834 6.606903 6.219806 2.780863 1.390612 5.772999 2.422241 0.000000 4.005674 7.709858 1.757360 6.781765 5.909852 4.193861 5.534084 7.749058 5.218082 6.890078 5.079535 6.659664 5.719662 7.646970 2.796204 5.914400 7.807991 7.251928 2.394915 2.401194 6.996235 1.391222 1.390697 0.000000 7.608506 4.326057 8.121685 4.589259 2.093331 4.831796 1.321491 1.362311 3.486523 5.132045 4.115667 4.278649 4.486313 3.786671 5.143683 4.242713 3.494236 2.096715 6.497922 4.536238 3.729362 7.208903 5.494993 6.765059 0.000000 4.980775 7.736202 7.621630 2.907524 2.066902 3.235499 3.319838 3.926135 1.092261 4.565193 2.160099 4.960103 5.433553 5.343591 3.833814 6.172417 6.094120 2.658889 4.666494 4.334422 6.452693 5.711230 5.445646 6.035613 4.148187 0.000000 4.352719 7.069237 5.920188 3.724378 2.086451 2.666996 2.714743 4.228419 1.089973 4.888176 2.162054 4.945590 4.945938 5.503087 2.609984 5.480014 5.993522 3.282684 3.487431 2.795080 5.960487 4.288826 3.747751 4.385577 3.892589 1.774833 0.000000 6.140860 6.577628 9.683791 2.365024 5.113394 3.975794 5.389163 5.857651 4.952327 1.091500 3.712697 2.168104 3.346715 2.770887 5.294893 4.541743 4.129220 5.405715 6.220466 5.962623 4.837509 7.513085 7.295518 7.967607 5.800553 5.254955 5.818443 0.000000 4.556411 6.552080 8.130562 2.423610 4.920962 2.651366 5.093108 6.211969 4.416844 1.088364 2.924617 2.166524 2.653154 3.429367 3.858996 4.043351 4.591462 5.633315 4.623097 4.688594 4.818396 5.889127 5.935443 6.436248 5.861764 4.903380 5.028858 1.776398 0.000000 4.853963 4.870305 6.617508 3.915359 4.854202 2.715694 4.395063 6.068616 4.645378 2.722269 3.441236 2.149628 1.082955 3.389484 3.157506 2.143876 3.870988 5.823482 4.104008 3.336849 3.378391 4.987670 4.364331 5.080432 5.224587 5.536116 4.907061 3.627657 2.407752 0.000000 7.725545 4.863655 10.102686 3.272364 4.335188 4.913964 4.292292 4.089013 4.945609 2.724525 4.312896 2.154109 3.391226 1.084608 6.008691 3.870365 2.138625 4.198987 7.275177 6.125328 3.377267 8.412880 7.431277 8.465554 4.112815 5.369747 5.862579 2.626522 3.771399 4.289256 0.000000 6.790501 2.864456 6.651146 5.697934 5.409184 4.552971 4.372590 6.023936 5.739785 4.674462 5.056828 3.410180 2.157157 3.868302 4.500425 1.082355 3.402363 6.269076 5.551782 3.818697 2.148431 5.991406 4.410999 5.480372 4.851336 6.779636 5.838139 5.467627 4.730149 2.477946 4.952604 0.000000 9.071308 2.860431 10.133096 5.278356 4.960201 6.127906 4.282651 4.036886 5.994300 4.672738 5.691238 3.410946 3.870312 2.154348 6.816796 3.401468 1.082256 4.809833 8.184845 6.408751 2.151086 9.050303 7.467600 8.719182 3.642907 6.652867 6.671334 4.855550 5.546571 4.953161 2.472098 4.291058 0.000000 7.381827 7.193379 9.458917 3.705263 2.140305 5.041439 3.239897 2.146602 2.873719 5.188217 3.819741 5.210845 5.989478 4.894503 5.770890 6.420443 5.407482 1.079165 6.889262 5.861463 6.136906 7.888526 7.006968 7.928580 3.154710 2.560210 3.693266 5.594333 5.962034 6.521998 4.605068 7.214764 5.553086 0.000000 4.876497 4.869449 4.881363 4.468957 3.122340 2.676669 2.371024 4.623166 3.097246 4.558643 3.008100 3.904766 3.184492 4.548155 2.142181 3.225301 4.588574 4.375485 3.384749 1.082500 3.966197 3.873798 2.151422 3.386860 3.543241 4.182860 2.797653 5.617994 4.603685 3.162925 5.361959 3.250896 5.423722 5.254450 0.000000 2.845632 9.435040 2.865909 7.117915 6.986702 4.570520 6.955112 9.057058 5.920174 7.297722 5.557418 7.485188 6.713686 8.664901 3.414998 7.267038 9.113405 8.312346 2.147752 3.872488 8.461119 1.081138 3.404055 2.156111 8.263704 6.488546 5.161257 8.288727 6.616224 5.865217 9.371466 6.955260 10.095210 8.783130 4.954890 0.000000 5.616481 6.074808 2.871494 6.834002 5.240917 4.598636 4.443093 6.629392 5.096756 6.865821 5.206017 6.204896 5.190012 6.878687 3.411354 4.909605 6.684493 6.475206 3.863048 2.150734 5.733102 3.400936 1.082197 2.149954 5.455117 6.079089 4.358452 7.944422 6.696031 4.909832 7.769744 4.385758 7.459725 7.348114 2.485000 4.296437 0.000000 8.326836 3.552104 8.331388 5.443957 3.133093 5.535731 2.099022 2.155356 4.470036 5.710016 4.975913 4.630090 4.665589 4.004699 5.735699 4.098792 3.327722 3.138317 7.095275 4.937257 3.370077 7.694124 5.750242 7.096619 1.079041 5.199016 4.776773 6.357075 6.430102 5.478921 4.443866 4.604311 3.323635 4.167431 3.879197 8.767072 5.530377 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156178 0.1177801 0.0996285 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= 1124 RedAO= T EigKep= 1.04D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.21D-07 NBFU= 1119 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= 1259 1256 1259 1259 1259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993112154 -2653.85948568469 -0.079554563152 -2653.85911894704 0.000366737645 -2653.86009503207 -0.000976085033 -2653.86012551266 -0.000030480586 -2653.86013423752 -0.000008724859 -2653.86013613383 -0.000001896306 -2653.86013619492 -0.000000061094 -2653.86013621964 -0.000000024716 -2653.86013622075 -0.000000001108 -2653.86013622082 -0.000000000071 -2653.86013622099 -0.000000000169 -2653.86013622013 0.000000000851 -2653.86013622 13 2.645915645900e+03 -1.179472721540e+04 3.728269419488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT56361S Sat Jul 24 01:57:00 2021 GINC-DEPAZ22 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601362 RMSD=3.362e-09 Dipole=-0.061924,0.7948137,0.74164 Quadrupole=4.7014667,1.0103013,-5.711768,2.1546328,-1.7077426,6.7721612 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1762447004 -1.2617567948 4.073483368 0 -2.5552527045 -0.2547058728 -4.2817370499 0 3.3800763619 -4.6431287089 0.4537075835 0 -0.9679136636 2.5898811187 1.7240140036 0 1.2059127587 2.3920133336 -0.6419711085 0 0.074514525 0.1483414845 1.6885749945 0 0.8368708032 1.5118990119 -1.6101809835 0 0.6262913275 3.6379305987 -2.3511854117 0 1.5218831706 1.9315215033 0.7011395607 0 -2.4956941242 1.5621998238 1.4827774361 0 0.281181448 1.3592330298 1.3859640452 0 -2.6045803296 1.0877914897 0.0604604335 0 -2.3431596389 -0.2447633281 -0.2673843895 0 -2.8911236481 1.990186785 -0.9699291638 0 0.9259686062 -0.9189672413 1.3717741739 0 -2.3422638507 -0.6687971585 -1.5946608658 0 -2.898211795 1.5833414982 -2.2980147373 0 1.0555060696 3.6542402103 -1.103773277 0 1.4517893128 -1.715533409 2.4022574611 0 1.1709197909 -1.3074180046 0.0470103189 0 -2.6082925187 0.2546032101 -2.5978480353 0 2.2097072714 -2.848235271 2.1299249806 0 1.9176569078 -2.4447373756 -0.24054955 0 2.4318311135 -3.2055809618 0.803854057 0 0.5058533503 2.3064340396 -2.6129168575 0 1.8963415443 2.7884843504 1.2654361048 0 2.3051688378 1.1754051397 0.6482925726 0 -3.3065088445 2.2389758638 1.7583256355 0 -2.4603531489 0.7390007483 2.1938546436 0 -2.1136451595 -0.9544518112 0.5177638541 0 -3.080753877 3.0320208072 -0.7354131695 0 -2.1225067844 -1.6984111062 -1.845847781 0 -3.1052608981 2.288125638 -3.0928033351 0 1.2688290123 4.5270719733 -0.5060643513 0 0.7712399729 -0.6979159829 -0.7533456655 0 2.6153260458 -3.4390409844 2.9394200625 0 2.0997547455 -2.7341155289 -1.2673166191 0 0.164217801 1.9127070848 -3.5576885217