Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization imibenconazole_trans CONF85 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-2568298/Gau-2479.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568298/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF85/ #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 CONF85 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 1.7286 1.728 1.7252 1.8148 1.7513 1.3353 1.4329 1.3436 1.2598 1.3877 1.3093 1.3052 1.3508 1.5154 1.0917 1.0905 1.5016 1.0922 1.0894 1.3892 1.3903 1.3859 1.0822 1.3848 1.0829 1.3948 1.3951 1.3849 1.0811 1.3861 1.0809 1.0795 1.386 1.3815 1.0822 1.3834 1.0808 1.387 1.0809 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.9746 120.555 109.7456 129.57 124.0135 102.568 102.6809 112.8351 108.75 109.2842 108.5681 109.6994 107.5598 113.4915 103.923 108.9239 111.1226 111.2775 107.7109 120.2846 114.0639 125.639 120.2652 121.162 118.5694 121.1504 119.6179 119.2254 121.0214 119.931 119.037 123.1807 118.8708 117.7942 119.2443 120.4034 120.3507 119.3747 120.4048 120.22 110.0673 123.2242 126.7083 119.6225 118.8203 121.5544 121.3863 118.3185 120.2951 119.6819 119.6796 120.638 119.171 120.0969 120.7317 119.4566 120.1881 120.3546 119.4306 119.94 120.6288 114.9356 121.8097 123.2539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.971 172.1938 57.5912 -6.1393 175.0741 176.6928 0.4477 -72.8256 166.6562 49.5063 102.5881 -17.9301 -135.08 -0.5413 179.5903 -176.3458 3.7857 177.5668 -3.7964 76.5287 -108.0919 -0.2259 179.4639 0.3695 -179.7678 -0.086 -179.7708 -31.7889 149.5003 88.8333 -89.8775 -153.8876 27.4016 125.6795 -55.0029 -117.6301 61.6874 2.3982 -178.2842 178.8439 -2.0781 -0.4912 178.5869 -179.0666 2.1252 0.2622 -178.5459 0.4301 179.9751 -178.6515 0.8935 0.0224 -179.7442 178.841 -0.9256 -3.6204 175.764 -179.0464 0.338 -176.6414 3.2288 -1.0125 178.8577 179.6025 -0.1344 0.0572 -179.6797 -179.8251 -0.0882 -0.0581 179.6788 179.7756 -0.4246 0.3863 -179.8138 0.9495 -179.3277 -178.9182 0.8047 179.8116 -0.4642 0.0131 179.7373 179.5314 -0.1914 -0.1909 -179.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2704.8058831748 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= 1.15D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.49D-07 NBFU= 658 Berny optimization. local minimum Step number 45 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00310 0.00564 0.00847 0.01034 0.01481 0.01834 0.02098 0.02197 0.02222 0.02249 0.02265 0.02270 0.02274 0.02281 0.02286 0.02291 0.02292 0.02300 0.02304 0.02320 0.02376 0.02408 0.02503 0.02580 0.02694 0.03145 0.04402 0.05043 0.05640 0.06113 0.06601 0.07178 0.07518 0.08229 0.09776 0.11567 0.13551 0.14195 0.15371 0.15720 0.15921 0.15991 0.15993 0.16005 0.16017 0.16023 0.16054 0.18176 0.19379 0.21832 0.22013 0.22461 0.23070 0.23690 0.23941 0.24217 0.24375 0.24819 0.24984 0.25014 0.25108 0.25549 0.26296 0.27483 0.28826 0.30125 0.30515 0.32273 0.32623 0.32915 0.34405 0.34603 0.34808 0.34857 0.35438 0.35632 0.35759 0.35863 0.35879 0.35899 0.35929 0.36112 0.36154 0.37503 0.39046 0.39934 0.42668 0.43301 0.43426 0.43704 0.45265 0.46089 0.47497 0.47623 0.47966 0.48026 0.48260 0.48469 0.49191 0.51842 0.52680 0.54620 0.57845 0.61510 0.66971 0.69294 0.90111 -1.25388586e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.31364 3.32591 3.32086 3.50922 3.37459 2.56917 2.74876 2.55577 2.39073 2.64857 2.49725 2.49309 2.57443 2.88818 2.06409 2.05975 2.84081 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62487 2.04961 2.65431 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62641 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03910 1.74117 2.10778 1.90793 2.25870 2.18415 1.79176 1.79518 1.93478 1.87882 1.90804 1.91840 1.92337 1.89958 1.93599 1.80816 1.88286 1.96136 1.96260 1.90517 2.09448 1.97641 2.21202 2.10545 2.10363 2.07219 2.11059 2.08822 2.08407 2.11321 2.08983 2.07966 2.08686 2.13018 2.06082 2.07774 2.10676 2.09857 2.07631 2.10875 2.09792 1.92573 2.14568 2.21177 2.08707 2.07528 2.12066 2.11273 2.06924 2.10119 2.08610 2.08101 2.11596 2.07512 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12269 2.15655 -1.11345 3.06161 1.04319 -0.57162 2.54675 3.03085 0.01843 -1.15351 3.03096 0.97018 1.83009 -0.26862 -2.32941 -0.02224 3.12143 -3.02008 0.12359 3.04202 -0.07295 2.12304 -1.13146 -0.00932 3.13689 0.01531 -3.12846 -0.00348 3.13339 -1.16897 1.94753 0.90601 -2.26068 2.99954 -0.16715 1.85096 -1.22324 -2.41732 0.79167 -0.25923 2.94975 -3.05526 0.05978 0.02013 3.13518 3.05863 -0.04904 -0.01684 -3.12451 -0.00164 3.12313 -3.11675 0.00802 -0.00487 -3.12490 3.10300 -0.01703 -0.11387 3.04806 3.13617 0.01491 -3.03521 0.11375 -0.00492 -3.13914 3.10448 -0.02088 -0.02037 3.13745 -3.10131 0.02409 0.01885 -3.13893 -3.13796 0.00606 -0.01657 3.12746 -0.00307 3.14156 3.13102 -0.00753 -3.13426 0.00818 0.00488 -3.13586 -3.13927 0.00147 -0.00071 3.14003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00008 -0.00008 0.00006 0.00009 -0.00004 0.00001 0.00036 0.00038 0.00038 0.00030 0.00032 0.00032 -0.00002 0.00003 0.00004 0.00009 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 3.31364 3.32591 3.32086 3.50921 3.37458 2.56917 2.74876 2.55577 2.39073 2.64859 2.49724 2.49309 2.57444 2.88817 2.06409 2.05975 2.84081 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62488 2.04961 2.65431 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10776 1.90794 2.25870 2.18413 1.79176 1.79518 1.93478 1.87881 1.90806 1.91839 1.92337 1.89957 1.93600 1.80815 1.88286 1.96135 1.96260 1.90517 2.09449 1.97641 2.21201 2.10546 2.10362 2.07219 2.11059 2.08822 2.08408 2.11321 2.08983 2.07965 2.08685 2.13018 2.06082 2.07774 2.10676 2.09857 2.07631 2.10875 2.09792 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11273 2.06924 2.10120 2.08611 2.08101 2.11596 2.07512 2.09811 2.10995 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12269 2.15655 -1.11354 3.06153 1.04311 -0.57156 2.54684 3.03082 0.01844 -1.15315 3.03134 0.97056 1.83038 -0.26830 -2.32909 -0.02226 3.12146 -3.02004 0.12368 3.04204 -0.07296 2.12305 -1.13148 -0.00932 3.13687 0.01533 -3.12849 -0.00349 3.13340 -1.16899 1.94754 0.90597 -2.26069 2.99948 -0.16717 1.85094 -1.22328 -2.41734 0.79163 -0.25926 2.94970 -3.05529 0.05975 0.02012 3.13516 3.05866 -0.04902 -0.01682 -3.12450 -0.00164 3.12315 -3.11675 0.00804 -0.00487 -3.12492 3.10300 -0.01704 -0.11386 3.04805 3.13621 0.01493 -3.03520 0.11376 -0.00493 -3.13916 3.10452 -0.02087 -0.02035 3.13745 -3.10135 0.02408 0.01883 -3.13892 -3.13798 0.00605 -0.01658 3.12746 -0.00307 3.14155 3.13102 -0.00755 -3.13426 0.00817 0.00488 -3.13587 -3.13927 0.00148 -0.00069 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001392 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.568718e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7573 1.857 1.7858 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 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 99.7617 120.7668 109.3164 129.4139 125.1426 102.6606 102.856 110.8549 107.6482 109.3224 109.9161 110.2008 108.8377 110.9242 103.5998 107.8798 112.3776 112.4485 109.1581 120.005 113.2402 126.7394 120.6334 120.5291 118.7275 120.928 119.6464 119.4083 121.0779 119.7384 119.1555 119.568 122.0505 118.0762 119.0455 120.7083 120.2391 118.9638 120.8226 120.202 110.3363 122.9385 126.7251 119.5804 118.9045 121.5051 121.0505 118.5588 120.3893 119.5249 119.2329 121.2357 118.8956 120.2127 120.8915 119.3866 120.3476 120.2656 119.0918 119.8285 121.0797 114.8166 121.6214 123.5615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.7959 175.4174 59.7705 -32.7512 145.9182 173.6552 1.0558 -66.0915 173.6614 55.5872 104.8562 -15.391 -133.4651 -1.2742 178.845 -173.0379 7.0814 174.2948 -4.1795 121.6412 -64.828 -0.534 179.7308 0.8775 -179.2474 -0.1996 179.5299 -66.9769 111.5852 51.9106 -129.5272 171.8609 -9.5769 106.052 -70.0865 -138.5021 45.3595 -14.8531 169.0084 -175.0538 3.4254 1.1533 179.6324 175.2465 -2.8101 -0.9646 -179.0212 -0.094 178.9423 -178.5767 0.4595 -0.2789 -179.0435 177.7888 -0.9758 -6.5241 174.6409 179.6894 0.8544 -173.9049 6.5172 -0.2818 -179.8596 177.8736 -1.1962 -1.1673 179.7629 -177.6922 1.3803 1.0802 -179.8473 -179.792 0.3475 -0.9494 179.1901 -0.1759 179.9982 179.3943 -0.4317 -179.5797 0.4688 0.2798 -179.6717 -179.8667 0.0844 -0.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0477833267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.410170 2.157142 3.868293 4.500069 1.082358 3.402361 6.268132 5.551442 3.818335 2.148436 5.991055 4.410649 5.480057 4.850652 6.779323 5.837584 5.467726 4.730270 2.477897 4.952598 0.000000 9.071327 2.860444 10.133305 5.278369 4.960471 6.127958 4.283361 4.035550 5.994452 4.672703 5.691325 3.410948 3.870313 2.154339 6.816909 3.401465 1.082258 4.808997 8.184931 6.408973 2.151100 9.050419 7.467834 8.719402 3.642668 6.653179 6.671396 4.855402 5.546574 4.953160 2.472071 4.291071 0.000000 7.381619 7.192271 9.459567 3.703716 2.140312 5.040813 3.239918 2.146583 2.873781 5.186585 3.819040 5.209392 5.988171 4.893100 5.770762 6.419249 5.406222 1.079164 6.889274 5.861583 6.135717 7.888806 7.007360 7.929060 3.154718 2.560574 3.693798 5.592319 5.960639 6.520842 4.603759 7.213692 5.551968 0.000000 4.876492 4.869210 4.881339 4.468980 3.122465 2.676650 2.371146 4.623106 3.097214 4.558824 3.008109 3.904964 3.184472 4.548464 2.142184 3.225164 4.588777 4.375473 3.384745 1.082500 3.966176 3.873773 2.151406 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4.776680 6.356667 6.429926 5.478513 4.443933 4.603675 3.323499 4.167434 3.879162 8.767123 5.530532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156445 0.1177843 0.0996270 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 2667.1731649985 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 -0.0465777883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2708.9412769501 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 -0.0493826544 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2681.3443502328 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 -0.0475401271 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2680.6651304516 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 -0.0474405563 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.4109778219 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 -0.0474000379 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.5156455197 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 -0.0473878683 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.3826930992 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 -0.0474120005 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.6576533869 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 -0.0473731095 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.1330803178 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 -0.0473449612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.3417986499 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 -0.0473489802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.7450344670 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 -0.0473608173 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.5613877785 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 -0.0473882222 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2680.2711864171 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 -0.0474450545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2683.0021477723 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 -0.0475374983 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2686.7460098608 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 -0.0476661554 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.0374722338 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 -0.0477044004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.9416153910 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 -0.0478227335 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.1173342587 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 -0.0480050026 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2074745664 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 -0.0482079061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.0750251860 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 -0.0495873239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2825.5607583584 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 -0.0571142821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.9510260952 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 -0.0499863279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.3379116320 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 -0.0496787194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4250697162 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 -0.0520570600 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.5768917757 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 -0.0509934715 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.5199689977 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 -0.0500184950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.0865189654 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 -0.0504483402 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2808.5834547154 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 -0.0563527010 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.6088651042 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 -0.0520994755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.8175535078 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 -0.0525546716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.9160157675 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 -0.0545564160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.0833220785 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 -0.0535739218 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.3234267282 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 -0.0525488512 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.4781034756 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 -0.0530867094 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.3093701431 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 -0.0542192677 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.7867396052 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 -0.0524318460 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.4637498068 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 -0.0527302234 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.4298154341 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 -0.0527825035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6059867755 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 -0.0529106443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8860685082 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 -0.0529759759 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.0030393062 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 -0.0529840844 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8889724048 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 -0.0529775528 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7765062681 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 -0.0529724646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7748237420 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 -0.0529727559 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13699213191 -2653.27646616812 -0.139474036207 -2653.65515260321 -0.378686435089 -2653.72227069674 -0.067118093531 -2653.76773115799 -0.045460461255 -2653.76945656700 -0.001725409011 -2653.76979310480 -0.000336537794 -2653.76982121419 -0.000028109396 -2653.76982373011 -0.000002515921 -2653.76982435129 -0.000000621180 -2653.76982438968 -0.000000038382 -2653.76982439329 -0.000000003616 -2653.76982439374 -0.000000000449 -2653.76982439380 -0.000000000057 -2653.76982439394 -0.000000000139 -2653.76982439383 0.000000000113 -2653.76982439390 -0.000000000076 -2653.76982439 17 2.647037327955e+03 -1.167089053373e+04 3.665325281534e+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. 2.66854877e-01 1.80368004e-01 8.26330391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.003460139 0.006052984 0.013041271 -0.004587076 -0.006182024 -0.012475206 0.007075811 -0.012615641 -0.002852203 0.000477057 0.011870296 0.003871513 0.004391520 -0.006280089 0.009089937 -0.007135259 -0.004719850 0.000901570 -0.005399083 -0.011284424 -0.014413333 0.002368899 0.015379751 -0.001482978 0.004193085 -0.006543859 0.003335347 -0.006334345 -0.001506712 0.004066569 0.002709160 0.003192698 0.000537867 -0.001457083 0.000511542 0.001999941 -0.000013265 -0.003309888 0.004061268 0.000690794 0.004923316 -0.000833276 0.000603259 -0.000384112 -0.002000366 -0.001040045 -0.005224946 0.001513854 0.000082185 0.004120286 -0.003812268 0.005466358 0.001634271 0.015740999 -0.000182291 -0.003755466 -0.003873548 -0.003790796 0.000242575 -0.004355457 0.002272864 0.002598240 0.005257237 0.003566143 -0.001929450 0.003599915 -0.001893908 -0.001439291 -0.005106555 -0.003154172 0.005535150 0.001299933 -0.002403924 0.009912065 -0.015153098 0.000193072 0.000306179 0.000621540 -0.000482411 -0.000624991 -0.000676923 -0.000076565 0.001232590 -0.000160454 0.000765315 -0.000533077 -0.000044006 0.000381839 -0.000559193 0.000877346 0.000221652 0.000975594 0.000197685 -0.000350233 -0.001083683 -0.000564876 -0.000287908 0.000256010 -0.001229389 -0.000132379 -0.000537134 0.000276655 -0.000647995 0.000729437 -0.000272856 0.000367514 -0.000221436 0.000369641 0.000174253 -0.000907469 -0.000763620 -0.000092177 0.000169751 -0.000589675 0.015740999 0.004900604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77617343979 -2653.77617471167 -0.000001271885 -2653.77617471339 -0.000000001722 -2653.77617472894 -0.000000015552 -2653.77617473071 -0.000000001764 -2653.77617473107 -0.000000000365 -2653.77617473101 0.000000000061 -2653.77617473086 0.000000000153 -2653.77617473086 0.000000000000 -2653.77617473118 -0.000000000323 -2653.77617473 10 2.646281667355e+03 -1.179459951300e+04 3.727819819923e+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) PT518991.300S Sat Jul 24 05:54:45 2021 -1.08301996e-01 1.08301830e+00 -2.23834777e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 3.455E-9 2.446E-6 4.8981271,-1.2831994,-3.6149277,2.1406303,-1.2095698,7.5291652 C01 [X(C17H13Cl3N4S1)] 0.0785645 0.668825 0.8553711 -0.000000094 -0.000000991 0.000001554 -0.000001423 -0.000000297 -0.000000275 -0.000000059 -0.000002032 -0.000000424 -0.000001015 -0.000003272 -0.000001338 0.000005330 0.000002428 -0.000001720 -0.000006075 0.000002538 0.000005233 -0.000004334 0.000001758 -0.000004705 -0.000000248 0.000000366 0.000002484 -0.000002468 -0.000000161 -0.000004882 0.000003881 0.000001430 0.000001976 -0.000001305 0.000007433 0.000000188 0.000000720 0.000002484 0.000000452 -0.000001451 -0.000003891 -0.000001247 -0.000000133 -0.000000449 0.000002822 0.000008729 -0.000006587 -0.000006124 0.000000233 0.000000064 -0.000000476 -0.000000814 -0.000000774 -0.000001463 -0.000001227 0.000000220 0.000000056 -0.000002100 0.000003765 -0.000000460 -0.000002882 0.000001400 -0.000000508 0.000000871 0.000002211 0.000001030 0.000000257 -0.000002305 0.000002094 0.000001709 -0.000003144 0.000002342 -0.000002062 0.000003109 -0.000001640 0.000002840 -0.000007869 0.000004191 -0.000000800 -0.000000721 0.000000274 0.000001480 -0.000000520 0.000000075 0.000000034 0.000001158 0.000000049 -0.000000590 0.000000572 0.000000061 0.000000564 0.000001762 0.000001193 0.000001311 0.000000797 -0.000000322 -0.000000870 0.000000093 0.000000611 0.000000171 0.000000113 -0.000000124 0.000002253 0.000000212 -0.000001816 0.000000301 0.000000044 0.000000990 -0.000000367 0.000000203 -0.000000045 -0.000001313 -0.000001047 -0.000000058 0.000000945 -0.000000101 -0.000000046 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-CIBELES2-330 PAULAPLA Optimization imibenconazole_trans CONF85 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 CONF85 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/CONF85/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 1.7573 1.857 1.7858 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 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 99.7617 120.7668 109.3164 129.4139 125.1426 102.6606 102.856 110.8549 107.6482 109.3224 109.9161 110.2008 108.8377 110.9242 103.5998 107.8798 112.3776 112.4485 109.1581 120.005 113.2402 126.7394 120.6334 120.5291 118.7275 120.928 119.6464 119.4083 121.0779 119.7384 119.1555 119.568 122.0505 118.0762 119.0455 120.7083 120.2391 118.9638 120.8226 120.202 110.3363 122.9385 126.7251 119.5804 118.9045 121.5051 121.0505 118.5588 120.3893 119.5249 119.2329 121.2357 118.8956 120.2127 120.8915 119.3866 120.3476 120.2656 119.0918 119.8285 121.0797 114.8166 121.6214 123.5615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.7959 175.4174 59.7705 -32.7512 145.9182 173.6552 1.0558 -66.0915 173.6614 55.5872 104.8562 -15.391 -133.4651 -1.2742 178.845 -173.0379 7.0814 174.2948 -4.1795 121.6412 -64.828 -0.534 179.7308 0.8775 -179.2474 -0.1996 179.5299 -66.9769 111.5852 51.9106 -129.5272 171.8609 -9.5769 106.052 -70.0865 -138.5021 45.3595 -14.8531 169.0084 -175.0538 3.4254 1.1533 179.6324 175.2465 -2.8101 -0.9646 -179.0212 -0.094 178.9423 -178.5767 0.4595 -0.2789 -179.0435 177.7888 -0.9758 -6.5241 174.6409 179.6894 0.8544 -173.9049 6.5172 -0.2818 -179.8596 177.8736 -1.1962 -1.1673 179.7629 -177.6922 1.3803 1.0802 -179.8473 -179.792 0.3475 -0.9494 179.1901 -0.1759 179.9982 179.3943 -0.4317 -179.5797 0.4688 0.2798 -179.6717 -179.8667 0.0844 -0.0406 179.9105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.02227 0.02268 0.02399 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 0.06110 0.06936 0.07235 0.07770 0.08658 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11741 0.11869 0.12401 0.12598 0.12648 0.13331 0.14921 0.15871 0.15915 0.16033 0.16482 0.17072 0.18089 0.18270 0.18530 0.19079 0.19279 0.19354 0.20014 0.20670 0.21108 0.21698 0.23223 0.23847 0.25353 0.25442 0.25767 0.25796 0.26781 0.29321 0.30953 0.31254 0.32008 0.32978 0.33720 0.33874 0.34633 0.34797 0.35473 0.35572 0.35937 0.35969 0.36068 0.36136 0.36187 0.36457 0.36870 0.37020 0.37811 0.41084 0.41366 0.41370 0.42166 0.42891 0.45311 0.45953 0.46358 0.46539 0.46546 0.50174 0.50739 0.50910 0.52448 0.60086 0.62087 0.79796 Angle between quadratic step and forces= 78.50 degrees. 1 2 0.00022364 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.31364 3.32591 3.32086 3.50922 3.37459 2.56917 2.74876 2.55577 2.39073 2.64857 2.49725 2.49309 2.57443 2.88818 2.06409 2.05975 2.84081 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62487 2.04961 2.65431 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62641 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03910 1.74117 2.10778 1.90793 2.25870 2.18415 1.79176 1.79518 1.93478 1.87882 1.90804 1.91840 1.92337 1.89958 1.93599 1.80816 1.88286 1.96136 1.96260 1.90517 2.09448 1.97641 2.21202 2.10545 2.10363 2.07219 2.11059 2.08822 2.08407 2.11321 2.08983 2.07966 2.08686 2.13018 2.06082 2.07774 2.10676 2.09857 2.07631 2.10875 2.09792 1.92573 2.14568 2.21177 2.08707 2.07528 2.12066 2.11273 2.06924 2.10119 2.08610 2.08101 2.11596 2.07512 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12269 2.15655 -1.11345 3.06161 1.04319 -0.57162 2.54675 3.03085 0.01843 -1.15351 3.03096 0.97018 1.83009 -0.26862 -2.32941 -0.02224 3.12143 -3.02008 0.12359 3.04202 -0.07295 2.12304 -1.13146 -0.00932 3.13689 0.01531 -3.12846 -0.00348 3.13339 -1.16897 1.94753 0.90601 -2.26068 2.99954 -0.16715 1.85096 -1.22324 -2.41732 0.79167 -0.25923 2.94975 -3.05526 0.05978 0.02013 3.13518 3.05863 -0.04904 -0.01684 -3.12451 -0.00164 3.12313 -3.11675 0.00802 -0.00487 -3.12490 3.10300 -0.01703 -0.11387 3.04806 3.13617 0.01491 -3.03521 0.11375 -0.00492 -3.13914 3.10448 -0.02088 -0.02037 3.13745 -3.10131 0.02409 0.01885 -3.13893 -3.13796 0.00606 -0.01657 3.12746 -0.00307 3.14156 3.13102 -0.00753 -3.13426 0.00818 0.00488 -3.13586 -3.13927 0.00147 -0.00071 3.14003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00008 -0.00008 0.00011 0.00014 -0.00006 0.00002 0.00039 0.00041 0.00041 0.00030 0.00032 0.00031 -0.00001 0.00004 0.00007 0.00013 0.00000 -0.00003 -0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00008 -0.00008 0.00011 0.00014 -0.00006 0.00002 0.00039 0.00041 0.00041 0.00030 0.00032 0.00031 -0.00001 0.00004 0.00007 0.00013 0.00000 -0.00003 -0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 3.31364 3.32591 3.32087 3.50920 3.37456 2.56917 2.74875 2.55577 2.39074 2.64860 2.49723 2.49308 2.57444 2.88818 2.06409 2.05975 2.84081 2.06264 2.05672 2.63990 2.64436 2.63308 2.04648 2.62488 2.04961 2.65431 2.64962 2.62518 2.04536 2.63176 2.04517 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10776 1.90793 2.25871 2.18412 1.79176 1.79518 1.93479 1.87881 1.90806 1.91838 1.92336 1.89957 1.93599 1.80816 1.88287 1.96135 1.96260 1.90516 2.09449 1.97642 2.21201 2.10546 2.10362 2.07219 2.11059 2.08821 2.08408 2.11321 2.08983 2.07965 2.08685 2.13018 2.06083 2.07774 2.10676 2.09857 2.07631 2.10876 2.09792 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11272 2.06923 2.10121 2.08610 2.08101 2.11596 2.07511 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12270 2.15655 -1.11354 3.06153 1.04311 -0.57151 2.54689 3.03080 0.01845 -1.15312 3.03138 0.97059 1.83038 -0.26830 -2.32909 -0.02225 3.12147 -3.02001 0.12372 3.04202 -0.07297 2.12304 -1.13150 -0.00934 3.13687 0.01532 -3.12851 -0.00347 3.13340 -1.16897 1.94756 0.90600 -2.26066 2.99950 -0.16716 1.85097 -1.22326 -2.41731 0.79165 -0.25925 2.94972 -3.05530 0.05974 0.02012 3.13515 3.05867 -0.04900 -0.01682 -3.12449 -0.00165 3.12315 -3.11675 0.00805 -0.00487 -3.12492 3.10299 -0.01705 -0.11386 3.04805 3.13621 0.01494 -3.03520 0.11377 -0.00494 -3.13916 3.10453 -0.02086 -0.02034 3.13745 -3.10136 0.02408 0.01882 -3.13893 -3.13799 0.00604 -0.01658 3.12745 -0.00307 3.14155 3.13102 -0.00756 -3.13426 0.00817 0.00488 -3.13587 -3.13926 0.00148 -0.00069 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001657 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.039254e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7573 1.857 1.7858 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 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 99.7617 120.7668 109.3164 129.4139 125.1426 102.6606 102.856 110.8549 107.6482 109.3224 109.9161 110.2008 108.8377 110.9242 103.5998 107.8798 112.3776 112.4485 109.1581 120.005 113.2402 126.7394 120.6334 120.5291 118.7275 120.928 119.6464 119.4083 121.0779 119.7384 119.1555 119.568 122.0505 118.0762 119.0455 120.7083 120.2391 118.9638 120.8226 120.202 110.3363 122.9385 126.7251 119.5804 118.9045 121.5051 121.0505 118.5588 120.3893 119.5249 119.2329 121.2357 118.8956 120.2127 120.8915 119.3866 120.3476 120.2656 119.0918 119.8285 121.0797 114.8166 121.6214 123.5615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.7959 175.4174 59.7705 -32.7512 145.9182 173.6552 1.0558 -66.0915 173.6614 55.5872 104.8562 -15.391 -133.4651 -1.2742 178.845 -173.0379 7.0814 174.2948 -4.1795 121.6412 -64.828 -0.534 179.7308 0.8775 -179.2474 -0.1996 179.5299 -66.9769 111.5852 51.9106 -129.5272 171.8609 -9.5769 106.052 -70.0865 -138.5021 45.3595 -14.8531 169.0084 -175.0538 3.4254 1.1533 179.6324 175.2465 -2.8101 -0.9646 -179.0212 -0.094 178.9423 -178.5767 0.4595 -0.2789 -179.0435 177.7888 -0.9758 -6.5241 174.6409 179.6894 0.8544 -173.9049 6.5172 -0.2818 -179.8596 177.8736 -1.1962 -1.1673 179.7629 -177.6922 1.3803 1.0802 -179.8473 -179.792 0.3475 -0.9494 179.1901 -0.1759 179.9982 179.3943 -0.4317 -179.5797 0.4688 0.2798 -179.6717 -179.8667 0.0844 -0.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7748237420 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 -0.0529727559 0.000000 9.205623 0.000000 5.421541 8.769686 0.000000 4.995218 6.832062 8.534332 0.000000 5.965559 5.864772 7.444696 3.219087 0.000000 2.981613 6.535995 5.950582 2.654993 3.427247 0.000000 6.333611 4.665134 6.972187 3.941963 1.359544 3.650220 0.000000 8.098252 5.384039 9.167156 4.498491 2.193133 5.366077 2.261305 0.000000 4.657258 6.798992 6.836746 2.771043 1.454583 2.499926 2.446918 3.609774 0.000000 5.307466 6.044337 8.607601 1.857001 4.348112 2.940712 4.547574 5.360905 4.109591 0.000000 3.859227 6.539806 6.819150 1.785756 2.456537 1.265120 3.051329 4.390042 1.528359 2.786016 0.000000 5.993204 4.545259 8.295482 2.775300 4.088479 3.272764 3.849652 4.769072 4.260345 1.503291 3.187230 0.000000 5.679911 4.019957 7.253926 3.727077 4.437160 3.134382 3.873579 5.312329 4.539952 2.520226 3.491742 1.396969 0.000000 7.249476 4.015015 9.238975 3.363959 4.130069 4.388159 3.813555 4.121024 4.719377 2.520951 4.001628 1.399337 2.405997 0.000000 2.734837 6.672245 4.553560 4.002833 3.885520 1.401560 3.848440 5.891807 2.988392 4.228085 2.367739 4.267502 3.718504 5.340254 0.000000 6.697499 2.727118 7.261825 4.849704 4.781659 4.157680 3.855406 5.283805 5.192411 3.804148 4.458405 2.427720 1.393365 2.785977 4.420596 0.000000 8.080296 2.726013 9.260664 4.573361 4.499086 5.175829 3.799210 4.078503 5.352939 3.802198 4.871411 2.427804 2.788100 1.389024 5.861206 2.424016 0.000000 7.140261 6.197146 8.756980 3.635269 1.352457 4.587613 2.212227 1.319285 2.538317 4.864779 3.472967 4.618212 5.238449 4.284136 5.201755 5.519337 4.619247 0.000000 1.753503 7.928574 4.010734 4.985099 5.118721 2.424900 5.186094 7.206616 4.024973 5.212644 3.443465 5.458619 4.867234 6.630685 1.404600 5.609224 7.204017 6.425253 0.000000 4.026734 5.807561 4.021507 4.751429 3.763381 2.452756 3.287431 5.523136 3.322962 4.872524 3.113786 4.471322 3.684585 5.330204 1.402123 3.929881 5.514981 5.094774 2.406793 0.000000 7.818350 1.759995 8.316215 5.178950 4.789710 5.057743 3.798372 4.685846 5.545420 4.286504 5.043661 2.785855 2.398087 2.396344 5.442874 1.389184 1.392670 5.215609 6.735363 4.870014 0.000000 2.713367 8.398602 2.720483 6.311484 6.012758 3.705823 5.906322 8.041185 5.036020 6.481652 4.687820 6.553797 5.766435 7.683714 2.438208 6.272183 8.083128 7.353527 1.389839 2.791343 7.429057 0.000000 4.534305 6.413380 2.730118 6.126451 4.905471 3.720555 4.324250 6.567000 4.493939 6.205188 4.449040 5.746402 4.795237 6.582383 2.431269 4.809671 6.607045 6.220130 2.780872 1.390592 5.772947 2.422224 0.000000 4.005677 7.709661 1.757321 6.781787 5.910073 4.193866 5.534142 7.749440 5.218192 6.890174 5.079590 6.659745 5.719567 7.647168 2.796247 5.914252 7.808122 7.252320 2.394948 2.401209 6.996192 1.391213 1.390721 0.000000 7.608428 4.325253 8.121920 4.588880 2.093379 4.831549 1.321487 1.362332 3.486488 5.131629 4.115449 4.278228 4.485741 3.786373 5.143623 4.242041 3.493808 2.096727 6.497915 4.536278 3.728698 7.208984 5.495145 6.765252 0.000000 4.980763 7.735912 7.621565 2.907648 2.066936 3.235493 3.319853 3.926350 1.092270 4.565352 2.160154 4.960276 5.433463 5.343952 3.833792 6.172237 6.094317 2.659141 4.666464 4.334399 6.452629 5.711188 5.445598 6.035596 4.148297 0.000000 4.352874 7.068679 5.920219 3.724346 2.086396 2.666944 2.714433 4.228694 1.089971 4.888192 2.162037 4.945565 4.945647 5.503209 2.609996 5.479600 5.993473 3.283037 3.487534 2.794995 5.960171 4.288922 3.747700 4.385643 3.892561 1.774800 0.000000 6.140860 6.577637 9.683874 2.364962 5.113382 3.975875 5.389684 5.855908 4.952291 1.091501 3.712695 2.168093 3.346818 2.770748 5.294948 4.541817 4.129135 5.404229 6.220495 5.962751 4.837540 7.513134 7.295626 7.967721 5.799996 5.255029 5.818395 0.000000 4.556427 6.552160 8.130734 2.423641 4.921187 2.651585 5.093791 6.210760 4.417003 1.088367 2.924770 2.166552 2.653273 3.429361 3.859170 4.043466 4.591491 5.632315 4.623202 4.688861 4.818499 5.889250 5.935675 6.436458 5.861482 4.903581 5.029001 1.776410 0.000000 4.853755 4.870280 6.617351 3.915264 4.854189 2.715533 4.395423 6.067449 4.645231 2.722338 3.441088 2.149641 1.082952 3.389491 3.157303 2.143859 3.870984 5.822539 4.103789 3.336728 3.378396 4.987460 4.364198 5.080289 5.224098 5.536027 4.906804 3.627836 2.407944 0.000000 7.725699 4.863639 10.103004 3.272647 4.335795 4.914227 4.293372 4.087695 4.946098 2.724507 4.313259 2.154121 3.391229 1.084609 6.008980 3.870356 2.138619 4.198131 7.275409 6.125725 3.377282 8.413134 7.431650 8.465907 4.112795 5.370428 5.862985 2.626248 3.771353 4.289278 0.000000 6.790198 2.864472 6.650841 5.697703 5.408930 4.552653 4.372588 6.022764 5.739400 4.674461 5.056506 3.410170 2.157142 3.868293 4.500069 1.082358 3.402361 6.268132 5.551442 3.818335 2.148436 5.991055 4.410649 5.480057 4.850652 6.779323 5.837584 5.467726 4.730270 2.477897 4.952598 0.000000 9.071327 2.860444 10.133305 5.278369 4.960471 6.127958 4.283361 4.035550 5.994452 4.672703 5.691325 3.410948 3.870313 2.154339 6.816909 3.401465 1.082258 4.808997 8.184931 6.408973 2.151100 9.050419 7.467834 8.719402 3.642668 6.653179 6.671396 4.855402 5.546574 4.953160 2.472071 4.291071 0.000000 7.381619 7.192271 9.459567 3.703716 2.140312 5.040813 3.239918 2.146583 2.873781 5.186585 3.819040 5.209392 5.988171 4.893100 5.770762 6.419249 5.406222 1.079164 6.889274 5.861583 6.135717 7.888806 7.007360 7.929060 3.154718 2.560574 3.693798 5.592319 5.960639 6.520842 4.603759 7.213692 5.551968 0.000000 4.876492 4.869210 4.881339 4.468980 3.122465 2.676650 2.371146 4.623106 3.097214 4.558824 3.008109 3.904964 3.184472 4.548464 2.142184 3.225164 4.588777 4.375473 3.384745 1.082500 3.966176 3.873773 2.151406 3.386876 3.543216 4.182812 2.797436 5.618151 4.603999 3.162886 5.362424 3.250570 5.424003 5.254436 0.000000 2.845593 9.434806 2.865923 7.117868 6.986868 4.570483 6.955175 9.057260 5.920264 7.297702 5.557422 7.485146 6.713500 8.664969 3.414988 7.266827 9.113421 8.312587 2.147740 3.872467 8.461001 1.081143 3.404053 2.156107 8.263800 6.488493 5.161382 8.288741 6.616289 5.864992 9.371678 6.954926 10.095305 8.783445 4.954870 0.000000 5.616473 6.074609 2.871488 6.834009 5.241084 4.598608 4.443049 6.629854 5.096780 6.865954 5.206032 6.205037 5.189974 6.878948 3.411368 4.909492 6.684686 6.475625 3.863059 2.150717 5.733094 3.400920 1.082199 2.149968 5.455326 6.079028 4.358348 7.944555 6.696294 4.909751 7.770156 4.385453 7.460016 7.348619 2.484985 4.296440 0.000000 8.326753 3.551262 8.331559 5.443691 3.133147 5.535523 2.099027 2.155370 4.469997 5.709728 4.975750 4.629795 4.665126 4.004523 5.735632 4.098191 3.327399 3.138327 7.095247 4.937268 3.369460 7.694160 5.750343 7.096755 1.079043 5.199113 4.776680 6.356667 6.429926 5.478513 4.443933 4.603675 3.323499 4.167434 3.879162 8.767123 5.530532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156445 0.1177843 0.0996270 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473104 -2653.77617473 1 2.646281667579e+03 -1.179459951107e+04 3.727819817769e+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= 4.36D-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= 1.29D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.659 -16.462 311.290 18.433 17.789 200.633 496.401 -29.825 526.560 46.053 33.713 319.283 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126168.600S Sat Jul 24 08:06:13 2021 -1.08302096e-01 1.08301860e+00 -2.23836009e-02 3.34659416e+02 -1.64616518e+01 3.11290125e+02 1.84325960e+01 1.77894720e+01 2.00632522e+02 -1.9424 -1.1716 0.0005 0.0022 0.0025 3.4297 14.3362 21.2002 22.7136 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 14.3132 21.1942 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0.000000172 0.000000111 -0.000000123 0.000002253 0.000000211 -0.000001816 0.000000298 0.000000051 0.000000983 -0.000000368 0.000000205 -0.000000048 -0.000001313 -0.000001047 -0.000000064 0.000000946 -0.000000102 -0.000000043 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=checkguess=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 CONF85 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 2766.7748237420 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 -0.0529727559 0.000000 9.205623 0.000000 5.421541 8.769686 0.000000 4.995218 6.832062 8.534332 0.000000 5.965559 5.864772 7.444696 3.219087 0.000000 2.981613 6.535995 5.950582 2.654993 3.427247 0.000000 6.333611 4.665134 6.972187 3.941963 1.359544 3.650220 0.000000 8.098252 5.384039 9.167156 4.498491 2.193133 5.366077 2.261305 0.000000 4.657258 6.798992 6.836746 2.771043 1.454583 2.499926 2.446918 3.609774 0.000000 5.307466 6.044337 8.607601 1.857001 4.348112 2.940712 4.547574 5.360905 4.109591 0.000000 3.859227 6.539806 6.819150 1.785756 2.456537 1.265120 3.051329 4.390042 1.528359 2.786016 0.000000 5.993204 4.545259 8.295482 2.775300 4.088479 3.272764 3.849652 4.769072 4.260345 1.503291 3.187230 0.000000 5.679911 4.019957 7.253926 3.727077 4.437160 3.134382 3.873579 5.312329 4.539952 2.520226 3.491742 1.396969 0.000000 7.249476 4.015015 9.238975 3.363959 4.130069 4.388159 3.813555 4.121024 4.719377 2.520951 4.001628 1.399337 2.405997 0.000000 2.734837 6.672245 4.553560 4.002833 3.885520 1.401560 3.848440 5.891807 2.988392 4.228085 2.367739 4.267502 3.718504 5.340254 0.000000 6.697499 2.727118 7.261825 4.849704 4.781659 4.157680 3.855406 5.283805 5.192411 3.804148 4.458405 2.427720 1.393365 2.785977 4.420596 0.000000 8.080296 2.726013 9.260664 4.573361 4.499086 5.175829 3.799210 4.078503 5.352939 3.802198 4.871411 2.427804 2.788100 1.389024 5.861206 2.424016 0.000000 7.140261 6.197146 8.756980 3.635269 1.352457 4.587613 2.212227 1.319285 2.538317 4.864779 3.472967 4.618212 5.238449 4.284136 5.201755 5.519337 4.619247 0.000000 1.753503 7.928574 4.010734 4.985099 5.118721 2.424900 5.186094 7.206616 4.024973 5.212644 3.443465 5.458619 4.867234 6.630685 1.404600 5.609224 7.204017 6.425253 0.000000 4.026734 5.807561 4.021507 4.751429 3.763381 2.452756 3.287431 5.523136 3.322962 4.872524 3.113786 4.471322 3.684585 5.330204 1.402123 3.929881 5.514981 5.094774 2.406793 0.000000 7.818350 1.759995 8.316215 5.178950 4.789710 5.057743 3.798372 4.685846 5.545420 4.286504 5.043661 2.785855 2.398087 2.396344 5.442874 1.389184 1.392670 5.215609 6.735363 4.870014 0.000000 2.713367 8.398602 2.720483 6.311484 6.012758 3.705823 5.906322 8.041185 5.036020 6.481652 4.687820 6.553797 5.766435 7.683714 2.438208 6.272183 8.083128 7.353527 1.389839 2.791343 7.429057 0.000000 4.534305 6.413380 2.730118 6.126451 4.905471 3.720555 4.324250 6.567000 4.493939 6.205188 4.449040 5.746402 4.795237 6.582383 2.431269 4.809671 6.607045 6.220130 2.780872 1.390592 5.772947 2.422224 0.000000 4.005677 7.709661 1.757321 6.781787 5.910073 4.193866 5.534142 7.749440 5.218192 6.890174 5.079590 6.659745 5.719567 7.647168 2.796247 5.914252 7.808122 7.252320 2.394948 2.401209 6.996192 1.391213 1.390721 0.000000 7.608428 4.325253 8.121920 4.588880 2.093379 4.831549 1.321487 1.362332 3.486488 5.131629 4.115449 4.278228 4.485741 3.786373 5.143623 4.242041 3.493808 2.096727 6.497915 4.536278 3.728698 7.208984 5.495145 6.765252 0.000000 4.980763 7.735912 7.621565 2.907648 2.066936 3.235493 3.319853 3.926350 1.092270 4.565352 2.160154 4.960276 5.433463 5.343952 3.833792 6.172237 6.094317 2.659141 4.666464 4.334399 6.452629 5.711188 5.445598 6.035596 4.148297 0.000000 4.352874 7.068679 5.920219 3.724346 2.086396 2.666944 2.714433 4.228694 1.089971 4.888192 2.162037 4.945565 4.945647 5.503209 2.609996 5.479600 5.993473 3.283037 3.487534 2.794995 5.960171 4.288922 3.747700 4.385643 3.892561 1.774800 0.000000 6.140860 6.577637 9.683874 2.364962 5.113382 3.975875 5.389684 5.855908 4.952291 1.091501 3.712695 2.168093 3.346818 2.770748 5.294948 4.541817 4.129135 5.404229 6.220495 5.962751 4.837540 7.513134 7.295626 7.967721 5.799996 5.255029 5.818395 0.000000 4.556427 6.552160 8.130734 2.423641 4.921187 2.651585 5.093791 6.210760 4.417003 1.088367 2.924770 2.166552 2.653273 3.429361 3.859170 4.043466 4.591491 5.632315 4.623202 4.688861 4.818499 5.889250 5.935675 6.436458 5.861482 4.903581 5.029001 1.776410 0.000000 4.853755 4.870280 6.617351 3.915264 4.854189 2.715533 4.395423 6.067449 4.645231 2.722338 3.441088 2.149641 1.082952 3.389491 3.157303 2.143859 3.870984 5.822539 4.103789 3.336728 3.378396 4.987460 4.364198 5.080289 5.224098 5.536027 4.906804 3.627836 2.407944 0.000000 7.725699 4.863639 10.103004 3.272647 4.335795 4.914227 4.293372 4.087695 4.946098 2.724507 4.313259 2.154121 3.391229 1.084609 6.008980 3.870356 2.138619 4.198131 7.275409 6.125725 3.377282 8.413134 7.431650 8.465907 4.112795 5.370428 5.862985 2.626248 3.771353 4.289278 0.000000 6.790198 2.864472 6.650841 5.697703 5.408930 4.552653 4.372588 6.022764 5.739400 4.674461 5.056506 3.410170 2.157142 3.868293 4.500069 1.082358 3.402361 6.268132 5.551442 3.818335 2.148436 5.991055 4.410649 5.480057 4.850652 6.779323 5.837584 5.467726 4.730270 2.477897 4.952598 0.000000 9.071327 2.860444 10.133305 5.278369 4.960471 6.127958 4.283361 4.035550 5.994452 4.672703 5.691325 3.410948 3.870313 2.154339 6.816909 3.401465 1.082258 4.808997 8.184931 6.408973 2.151100 9.050419 7.467834 8.719402 3.642668 6.653179 6.671396 4.855402 5.546574 4.953160 2.472071 4.291071 0.000000 7.381619 7.192271 9.459567 3.703716 2.140312 5.040813 3.239918 2.146583 2.873781 5.186585 3.819040 5.209392 5.988171 4.893100 5.770762 6.419249 5.406222 1.079164 6.889274 5.861583 6.135717 7.888806 7.007360 7.929060 3.154718 2.560574 3.693798 5.592319 5.960639 6.520842 4.603759 7.213692 5.551968 0.000000 4.876492 4.869210 4.881339 4.468980 3.122465 2.676650 2.371146 4.623106 3.097214 4.558824 3.008109 3.904964 3.184472 4.548464 2.142184 3.225164 4.588777 4.375473 3.384745 1.082500 3.966176 3.873773 2.151406 3.386876 3.543216 4.182812 2.797436 5.618151 4.603999 3.162886 5.362424 3.250570 5.424003 5.254436 0.000000 2.845593 9.434806 2.865923 7.117868 6.986868 4.570483 6.955175 9.057260 5.920264 7.297702 5.557422 7.485146 6.713500 8.664969 3.414988 7.266827 9.113421 8.312587 2.147740 3.872467 8.461001 1.081143 3.404053 2.156107 8.263800 6.488493 5.161382 8.288741 6.616289 5.864992 9.371678 6.954926 10.095305 8.783445 4.954870 0.000000 5.616473 6.074609 2.871488 6.834009 5.241084 4.598608 4.443049 6.629854 5.096780 6.865954 5.206032 6.205037 5.189974 6.878948 3.411368 4.909492 6.684686 6.475625 3.863059 2.150717 5.733094 3.400920 1.082199 2.149968 5.455326 6.079028 4.358348 7.944555 6.696294 4.909751 7.770156 4.385453 7.460016 7.348619 2.484985 4.296440 0.000000 8.326753 3.551262 8.331559 5.443691 3.133147 5.535523 2.099027 2.155370 4.469997 5.709728 4.975750 4.629795 4.665126 4.004523 5.735632 4.098191 3.327399 3.138327 7.095247 4.937268 3.369460 7.694160 5.750343 7.096755 1.079043 5.199113 4.776680 6.356667 6.429926 5.478513 4.443933 4.603675 3.323499 4.167434 3.879162 8.767123 5.530532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156445 0.1177843 0.0996270 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473120 -2653.77617473137 -0.000000000164 -2653.77617473 2 2.646281667436e+03 -1.179459950976e+04 3.727819816607e+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. PT1445.800S Sat Jul 24 08:07:44 2021 GINC-CIBELES2-330 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=2.231e-09 Dipole=0.0785645,0.6688252,0.8553711 Quadrupole=4.8981265,-1.2831986,-3.6149278,2.1406298,-1.2095694,7.5291645 PG=C01 [X(C17H13Cl3N4S1)] 0 1.2065115815 -1.9684283345 3.8352680188 0 -2.793488099 0.5236698103 -4.0725093767 0 2.9074816579 -4.9910801467 -0.3316716878 0 -0.6660578756 2.3481969321 2.1582382467 0 1.367195676 2.2925308214 -0.3368173395 0 0.1355867165 -0.1467037366 1.7318292507 0 0.8718703935 1.592520362 -1.3918047623 0 0.8289183893 3.8116884535 -1.8241800784 0 1.6994471034 1.6224068038 0.9107223883 0 -2.2946001576 1.5033285164 1.8710070269 0 0.4427548678 1.0716180638 1.5839516991 0 -2.5140148022 1.2440930371 0.4065826225 0 -2.3962966422 -0.0472325898 -0.1131700879 0 -2.760588937 2.3035381519 -0.4737130252 0 0.8655517995 -1.2301136913 1.2241432416 0 -2.4972009328 -0.2796830468 -1.483298455 0 -2.867797195 2.0888503296 -1.8418514555 0 1.3153683789 3.6153327324 -0.6136743651 0 1.3598903918 -2.2063491236 2.1047652466 0 1.0108158198 -1.44943035 -0.1530816048 0 -2.7200079369 0.7948613225 -2.3350862326 0 1.9926958116 -3.3522318109 1.6376869388 0 1.6313441702 -2.5967296396 -0.6351548635 0 2.1181633076 -3.5386895737 0.2647468832 0 0.5711309727 2.5456860602 -2.2563036099 0 2.1799170889 2.3553928254 1.5625921847 0 2.4035456748 0.8149514268 0.7099811609 0 -3.0233274192 2.2038988829 2.2827491625 0 -2.3053058362 0.5888870878 2.4611128452 0 -2.1995642498 -0.8773122617 0.553950007 0 -2.8390965218 3.3148827073 -0.0897925255 0 -2.3884971145 -1.2793198767 -1.8838083025 0 -3.0432846083 2.9134339858 -2.5204880428 0 1.6379091334 4.3737266533 0.0830335175 0 0.6346962482 -0.7010045529 -0.8387921161 0 2.3769489448 -4.0839901391 2.3346438797 0 1.7373410815 -2.7544705615 -1.7005361419 0 0.1502186607 2.3197198678 -3.2238292258 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 CONF85 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 2766.7748237420 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 -0.0529727559 0.000000 9.205623 0.000000 5.421541 8.769686 0.000000 4.995218 6.832062 8.534332 0.000000 5.965559 5.864772 7.444696 3.219087 0.000000 2.981613 6.535995 5.950582 2.654993 3.427247 0.000000 6.333611 4.665134 6.972187 3.941963 1.359544 3.650220 0.000000 8.098252 5.384039 9.167156 4.498491 2.193133 5.366077 2.261305 0.000000 4.657258 6.798992 6.836746 2.771043 1.454583 2.499926 2.446918 3.609774 0.000000 5.307466 6.044337 8.607601 1.857001 4.348112 2.940712 4.547574 5.360905 4.109591 0.000000 3.859227 6.539806 6.819150 1.785756 2.456537 1.265120 3.051329 4.390042 1.528359 2.786016 0.000000 5.993204 4.545259 8.295482 2.775300 4.088479 3.272764 3.849652 4.769072 4.260345 1.503291 3.187230 0.000000 5.679911 4.019957 7.253926 3.727077 4.437160 3.134382 3.873579 5.312329 4.539952 2.520226 3.491742 1.396969 0.000000 7.249476 4.015015 9.238975 3.363959 4.130069 4.388159 3.813555 4.121024 4.719377 2.520951 4.001628 1.399337 2.405997 0.000000 2.734837 6.672245 4.553560 4.002833 3.885520 1.401560 3.848440 5.891807 2.988392 4.228085 2.367739 4.267502 3.718504 5.340254 0.000000 6.697499 2.727118 7.261825 4.849704 4.781659 4.157680 3.855406 5.283805 5.192411 3.804148 4.458405 2.427720 1.393365 2.785977 4.420596 0.000000 8.080296 2.726013 9.260664 4.573361 4.499086 5.175829 3.799210 4.078503 5.352939 3.802198 4.871411 2.427804 2.788100 1.389024 5.861206 2.424016 0.000000 7.140261 6.197146 8.756980 3.635269 1.352457 4.587613 2.212227 1.319285 2.538317 4.864779 3.472967 4.618212 5.238449 4.284136 5.201755 5.519337 4.619247 0.000000 1.753503 7.928574 4.010734 4.985099 5.118721 2.424900 5.186094 7.206616 4.024973 5.212644 3.443465 5.458619 4.867234 6.630685 1.404600 5.609224 7.204017 6.425253 0.000000 4.026734 5.807561 4.021507 4.751429 3.763381 2.452756 3.287431 5.523136 3.322962 4.872524 3.113786 4.471322 3.684585 5.330204 1.402123 3.929881 5.514981 5.094774 2.406793 0.000000 7.818350 1.759995 8.316215 5.178950 4.789710 5.057743 3.798372 4.685846 5.545420 4.286504 5.043661 2.785855 2.398087 2.396344 5.442874 1.389184 1.392670 5.215609 6.735363 4.870014 0.000000 2.713367 8.398602 2.720483 6.311484 6.012758 3.705823 5.906322 8.041185 5.036020 6.481652 4.687820 6.553797 5.766435 7.683714 2.438208 6.272183 8.083128 7.353527 1.389839 2.791343 7.429057 0.000000 4.534305 6.413380 2.730118 6.126451 4.905471 3.720555 4.324250 6.567000 4.493939 6.205188 4.449040 5.746402 4.795237 6.582383 2.431269 4.809671 6.607045 6.220130 2.780872 1.390592 5.772947 2.422224 0.000000 4.005677 7.709661 1.757321 6.781787 5.910073 4.193866 5.534142 7.749440 5.218192 6.890174 5.079590 6.659745 5.719567 7.647168 2.796247 5.914252 7.808122 7.252320 2.394948 2.401209 6.996192 1.391213 1.390721 0.000000 7.608428 4.325253 8.121920 4.588880 2.093379 4.831549 1.321487 1.362332 3.486488 5.131629 4.115449 4.278228 4.485741 3.786373 5.143623 4.242041 3.493808 2.096727 6.497915 4.536278 3.728698 7.208984 5.495145 6.765252 0.000000 4.980763 7.735912 7.621565 2.907648 2.066936 3.235493 3.319853 3.926350 1.092270 4.565352 2.160154 4.960276 5.433463 5.343952 3.833792 6.172237 6.094317 2.659141 4.666464 4.334399 6.452629 5.711188 5.445598 6.035596 4.148297 0.000000 4.352874 7.068679 5.920219 3.724346 2.086396 2.666944 2.714433 4.228694 1.089971 4.888192 2.162037 4.945565 4.945647 5.503209 2.609996 5.479600 5.993473 3.283037 3.487534 2.794995 5.960171 4.288922 3.747700 4.385643 3.892561 1.774800 0.000000 6.140860 6.577637 9.683874 2.364962 5.113382 3.975875 5.389684 5.855908 4.952291 1.091501 3.712695 2.168093 3.346818 2.770748 5.294948 4.541817 4.129135 5.404229 6.220495 5.962751 4.837540 7.513134 7.295626 7.967721 5.799996 5.255029 5.818395 0.000000 4.556427 6.552160 8.130734 2.423641 4.921187 2.651585 5.093791 6.210760 4.417003 1.088367 2.924770 2.166552 2.653273 3.429361 3.859170 4.043466 4.591491 5.632315 4.623202 4.688861 4.818499 5.889250 5.935675 6.436458 5.861482 4.903581 5.029001 1.776410 0.000000 4.853755 4.870280 6.617351 3.915264 4.854189 2.715533 4.395423 6.067449 4.645231 2.722338 3.441088 2.149641 1.082952 3.389491 3.157303 2.143859 3.870984 5.822539 4.103789 3.336728 3.378396 4.987460 4.364198 5.080289 5.224098 5.536027 4.906804 3.627836 2.407944 0.000000 7.725699 4.863639 10.103004 3.272647 4.335795 4.914227 4.293372 4.087695 4.946098 2.724507 4.313259 2.154121 3.391229 1.084609 6.008980 3.870356 2.138619 4.198131 7.275409 6.125725 3.377282 8.413134 7.431650 8.465907 4.112795 5.370428 5.862985 2.626248 3.771353 4.289278 0.000000 6.790198 2.864472 6.650841 5.697703 5.408930 4.552653 4.372588 6.022764 5.739400 4.674461 5.056506 3.410170 2.157142 3.868293 4.500069 1.082358 3.402361 6.268132 5.551442 3.818335 2.148436 5.991055 4.410649 5.480057 4.850652 6.779323 5.837584 5.467726 4.730270 2.477897 4.952598 0.000000 9.071327 2.860444 10.133305 5.278369 4.960471 6.127958 4.283361 4.035550 5.994452 4.672703 5.691325 3.410948 3.870313 2.154339 6.816909 3.401465 1.082258 4.808997 8.184931 6.408973 2.151100 9.050419 7.467834 8.719402 3.642668 6.653179 6.671396 4.855402 5.546574 4.953160 2.472071 4.291071 0.000000 7.381619 7.192271 9.459567 3.703716 2.140312 5.040813 3.239918 2.146583 2.873781 5.186585 3.819040 5.209392 5.988171 4.893100 5.770762 6.419249 5.406222 1.079164 6.889274 5.861583 6.135717 7.888806 7.007360 7.929060 3.154718 2.560574 3.693798 5.592319 5.960639 6.520842 4.603759 7.213692 5.551968 0.000000 4.876492 4.869210 4.881339 4.468980 3.122465 2.676650 2.371146 4.623106 3.097214 4.558824 3.008109 3.904964 3.184472 4.548464 2.142184 3.225164 4.588777 4.375473 3.384745 1.082500 3.966176 3.873773 2.151406 3.386876 3.543216 4.182812 2.797436 5.618151 4.603999 3.162886 5.362424 3.250570 5.424003 5.254436 0.000000 2.845593 9.434806 2.865923 7.117868 6.986868 4.570483 6.955175 9.057260 5.920264 7.297702 5.557422 7.485146 6.713500 8.664969 3.414988 7.266827 9.113421 8.312587 2.147740 3.872467 8.461001 1.081143 3.404053 2.156107 8.263800 6.488493 5.161382 8.288741 6.616289 5.864992 9.371678 6.954926 10.095305 8.783445 4.954870 0.000000 5.616473 6.074609 2.871488 6.834009 5.241084 4.598608 4.443049 6.629854 5.096780 6.865954 5.206032 6.205037 5.189974 6.878948 3.411368 4.909492 6.684686 6.475625 3.863059 2.150717 5.733094 3.400920 1.082199 2.149968 5.455326 6.079028 4.358348 7.944555 6.696294 4.909751 7.770156 4.385453 7.460016 7.348619 2.484985 4.296440 0.000000 8.326753 3.551262 8.331559 5.443691 3.133147 5.535523 2.099027 2.155370 4.469997 5.709728 4.975750 4.629795 4.665126 4.004523 5.735632 4.098191 3.327399 3.138327 7.095247 4.937268 3.369460 7.694160 5.750343 7.096755 1.079043 5.199113 4.776680 6.356667 6.429926 5.478513 4.443933 4.603675 3.323499 4.167434 3.879162 8.767123 5.530532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156445 0.1177843 0.0996270 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473120 -2653.77617473 1 2.646281667225e+03 -1.179459951177e+04 3.727819818829e+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 3.8375 323.08 0.1012 0.000 105 106 0.67615 -2653.63514817 2 Singlet-A 4.3082 287.79 0.0684 0.000 103 106 0.15319 104 106 0.66384 105 106 0.10287 3 Singlet-A 4.5510 272.43 0.0074 0.000 102 106 0.32386 102 110 -0.11408 103 106 0.18815 104 106 -0.10793 105 107 0.48512 105 108 0.27567 4 Singlet-A 4.6302 267.77 0.0149 0.000 102 106 -0.15603 103 106 0.61022 104 106 -0.16572 104 107 0.11100 105 108 -0.15948 5 Singlet-A 4.7649 260.20 0.0311 0.000 102 106 -0.24518 103 106 -0.15570 105 107 0.46191 105 108 -0.40798 6 Singlet-A 4.9426 250.85 0.0091 0.000 101 106 -0.33061 101 107 -0.19996 102 106 -0.13991 103 107 -0.18288 103 108 0.10124 104 107 0.13731 104 108 -0.29253 104 109 0.35061 105 109 0.16095 7 Singlet-A 4.9756 249.18 0.0356 0.000 102 106 0.47684 102 110 0.13521 105 108 -0.42075 105 109 0.20030 8 Singlet-A 5.0194 247.01 0.0356 0.000 103 106 -0.10958 103 107 0.33622 103 108 -0.14033 104 107 0.53189 105 109 0.13591 9 Singlet-A 5.0731 244.39 0.0390 0.000 101 106 0.21751 102 106 -0.18727 102 110 -0.10564 105 109 0.59757 10 Singlet-A 5.1336 241.52 0.0062 0.000 101 106 0.55837 101 107 -0.14438 104 107 0.15632 104 108 -0.16819 104 109 0.22153 105 109 -0.13587 PT52978.200S Sat Jul 24 09:02:57 2021 GINC-CIBELES2-330 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=5.503e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.2065115815 -1.9684283345 3.8352680188 0 -2.793488099 0.5236698103 -4.0725093767 0 2.9074816579 -4.9910801467 -0.3316716878 0 -0.6660578756 2.3481969321 2.1582382467 0 1.367195676 2.2925308214 -0.3368173395 0 0.1355867165 -0.1467037366 1.7318292507 0 0.8718703935 1.592520362 -1.3918047623 0 0.8289183893 3.8116884535 -1.8241800784 0 1.6994471034 1.6224068038 0.9107223883 0 -2.2946001576 1.5033285164 1.8710070269 0 0.4427548678 1.0716180638 1.5839516991 0 -2.5140148022 1.2440930371 0.4065826225 0 -2.3962966422 -0.0472325898 -0.1131700879 0 -2.760588937 2.3035381519 -0.4737130252 0 0.8655517995 -1.2301136913 1.2241432416 0 -2.4972009328 -0.2796830468 -1.483298455 0 -2.867797195 2.0888503296 -1.8418514555 0 1.3153683789 3.6153327324 -0.6136743651 0 1.3598903918 -2.2063491236 2.1047652466 0 1.0108158198 -1.44943035 -0.1530816048 0 -2.7200079369 0.7948613225 -2.3350862326 0 1.9926958116 -3.3522318109 1.6376869388 0 1.6313441702 -2.5967296396 -0.6351548635 0 2.1181633076 -3.5386895737 0.2647468832 0 0.5711309727 2.5456860602 -2.2563036099 0 2.1799170889 2.3553928254 1.5625921847 0 2.4035456748 0.8149514268 0.7099811609 0 -3.0233274192 2.2038988829 2.2827491625 0 -2.3053058362 0.5888870878 2.4611128452 0 -2.1995642498 -0.8773122617 0.553950007 0 -2.8390965218 3.3148827073 -0.0897925255 0 -2.3884971145 -1.2793198767 -1.8838083025 0 -3.0432846083 2.9134339858 -2.5204880428 0 1.6379091334 4.3737266533 0.0830335175 0 0.6346962482 -0.7010045529 -0.8387921161 0 2.3769489448 -4.0839901391 2.3346438797 0 1.7373410815 -2.7544705615 -1.7005361419 0 0.1502186607 2.3197198678 -3.2238292258 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 CONF85 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 2766.7748237420 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 -0.0529727559 0.000000 9.205623 0.000000 5.421541 8.769686 0.000000 4.995218 6.832062 8.534332 0.000000 5.965559 5.864772 7.444696 3.219087 0.000000 2.981613 6.535995 5.950582 2.654993 3.427247 0.000000 6.333611 4.665134 6.972187 3.941963 1.359544 3.650220 0.000000 8.098252 5.384039 9.167156 4.498491 2.193133 5.366077 2.261305 0.000000 4.657258 6.798992 6.836746 2.771043 1.454583 2.499926 2.446918 3.609774 0.000000 5.307466 6.044337 8.607601 1.857001 4.348112 2.940712 4.547574 5.360905 4.109591 0.000000 3.859227 6.539806 6.819150 1.785756 2.456537 1.265120 3.051329 4.390042 1.528359 2.786016 0.000000 5.993204 4.545259 8.295482 2.775300 4.088479 3.272764 3.849652 4.769072 4.260345 1.503291 3.187230 0.000000 5.679911 4.019957 7.253926 3.727077 4.437160 3.134382 3.873579 5.312329 4.539952 2.520226 3.491742 1.396969 0.000000 7.249476 4.015015 9.238975 3.363959 4.130069 4.388159 3.813555 4.121024 4.719377 2.520951 4.001628 1.399337 2.405997 0.000000 2.734837 6.672245 4.553560 4.002833 3.885520 1.401560 3.848440 5.891807 2.988392 4.228085 2.367739 4.267502 3.718504 5.340254 0.000000 6.697499 2.727118 7.261825 4.849704 4.781659 4.157680 3.855406 5.283805 5.192411 3.804148 4.458405 2.427720 1.393365 2.785977 4.420596 0.000000 8.080296 2.726013 9.260664 4.573361 4.499086 5.175829 3.799210 4.078503 5.352939 3.802198 4.871411 2.427804 2.788100 1.389024 5.861206 2.424016 0.000000 7.140261 6.197146 8.756980 3.635269 1.352457 4.587613 2.212227 1.319285 2.538317 4.864779 3.472967 4.618212 5.238449 4.284136 5.201755 5.519337 4.619247 0.000000 1.753503 7.928574 4.010734 4.985099 5.118721 2.424900 5.186094 7.206616 4.024973 5.212644 3.443465 5.458619 4.867234 6.630685 1.404600 5.609224 7.204017 6.425253 0.000000 4.026734 5.807561 4.021507 4.751429 3.763381 2.452756 3.287431 5.523136 3.322962 4.872524 3.113786 4.471322 3.684585 5.330204 1.402123 3.929881 5.514981 5.094774 2.406793 0.000000 7.818350 1.759995 8.316215 5.178950 4.789710 5.057743 3.798372 4.685846 5.545420 4.286504 5.043661 2.785855 2.398087 2.396344 5.442874 1.389184 1.392670 5.215609 6.735363 4.870014 0.000000 2.713367 8.398602 2.720483 6.311484 6.012758 3.705823 5.906322 8.041185 5.036020 6.481652 4.687820 6.553797 5.766435 7.683714 2.438208 6.272183 8.083128 7.353527 1.389839 2.791343 7.429057 0.000000 4.534305 6.413380 2.730118 6.126451 4.905471 3.720555 4.324250 6.567000 4.493939 6.205188 4.449040 5.746402 4.795237 6.582383 2.431269 4.809671 6.607045 6.220130 2.780872 1.390592 5.772947 2.422224 0.000000 4.005677 7.709661 1.757321 6.781787 5.910073 4.193866 5.534142 7.749440 5.218192 6.890174 5.079590 6.659745 5.719567 7.647168 2.796247 5.914252 7.808122 7.252320 2.394948 2.401209 6.996192 1.391213 1.390721 0.000000 7.608428 4.325253 8.121920 4.588880 2.093379 4.831549 1.321487 1.362332 3.486488 5.131629 4.115449 4.278228 4.485741 3.786373 5.143623 4.242041 3.493808 2.096727 6.497915 4.536278 3.728698 7.208984 5.495145 6.765252 0.000000 4.980763 7.735912 7.621565 2.907648 2.066936 3.235493 3.319853 3.926350 1.092270 4.565352 2.160154 4.960276 5.433463 5.343952 3.833792 6.172237 6.094317 2.659141 4.666464 4.334399 6.452629 5.711188 5.445598 6.035596 4.148297 0.000000 4.352874 7.068679 5.920219 3.724346 2.086396 2.666944 2.714433 4.228694 1.089971 4.888192 2.162037 4.945565 4.945647 5.503209 2.609996 5.479600 5.993473 3.283037 3.487534 2.794995 5.960171 4.288922 3.747700 4.385643 3.892561 1.774800 0.000000 6.140860 6.577637 9.683874 2.364962 5.113382 3.975875 5.389684 5.855908 4.952291 1.091501 3.712695 2.168093 3.346818 2.770748 5.294948 4.541817 4.129135 5.404229 6.220495 5.962751 4.837540 7.513134 7.295626 7.967721 5.799996 5.255029 5.818395 0.000000 4.556427 6.552160 8.130734 2.423641 4.921187 2.651585 5.093791 6.210760 4.417003 1.088367 2.924770 2.166552 2.653273 3.429361 3.859170 4.043466 4.591491 5.632315 4.623202 4.688861 4.818499 5.889250 5.935675 6.436458 5.861482 4.903581 5.029001 1.776410 0.000000 4.853755 4.870280 6.617351 3.915264 4.854189 2.715533 4.395423 6.067449 4.645231 2.722338 3.441088 2.149641 1.082952 3.389491 3.157303 2.143859 3.870984 5.822539 4.103789 3.336728 3.378396 4.987460 4.364198 5.080289 5.224098 5.536027 4.906804 3.627836 2.407944 0.000000 7.725699 4.863639 10.103004 3.272647 4.335795 4.914227 4.293372 4.087695 4.946098 2.724507 4.313259 2.154121 3.391229 1.084609 6.008980 3.870356 2.138619 4.198131 7.275409 6.125725 3.377282 8.413134 7.431650 8.465907 4.112795 5.370428 5.862985 2.626248 3.771353 4.289278 0.000000 6.790198 2.864472 6.650841 5.697703 5.408930 4.552653 4.372588 6.022764 5.739400 4.674461 5.056506 3.410170 2.157142 3.868293 4.500069 1.082358 3.402361 6.268132 5.551442 3.818335 2.148436 5.991055 4.410649 5.480057 4.850652 6.779323 5.837584 5.467726 4.730270 2.477897 4.952598 0.000000 9.071327 2.860444 10.133305 5.278369 4.960471 6.127958 4.283361 4.035550 5.994452 4.672703 5.691325 3.410948 3.870313 2.154339 6.816909 3.401465 1.082258 4.808997 8.184931 6.408973 2.151100 9.050419 7.467834 8.719402 3.642668 6.653179 6.671396 4.855402 5.546574 4.953160 2.472071 4.291071 0.000000 7.381619 7.192271 9.459567 3.703716 2.140312 5.040813 3.239918 2.146583 2.873781 5.186585 3.819040 5.209392 5.988171 4.893100 5.770762 6.419249 5.406222 1.079164 6.889274 5.861583 6.135717 7.888806 7.007360 7.929060 3.154718 2.560574 3.693798 5.592319 5.960639 6.520842 4.603759 7.213692 5.551968 0.000000 4.876492 4.869210 4.881339 4.468980 3.122465 2.676650 2.371146 4.623106 3.097214 4.558824 3.008109 3.904964 3.184472 4.548464 2.142184 3.225164 4.588777 4.375473 3.384745 1.082500 3.966176 3.873773 2.151406 3.386876 3.543216 4.182812 2.797436 5.618151 4.603999 3.162886 5.362424 3.250570 5.424003 5.254436 0.000000 2.845593 9.434806 2.865923 7.117868 6.986868 4.570483 6.955175 9.057260 5.920264 7.297702 5.557422 7.485146 6.713500 8.664969 3.414988 7.266827 9.113421 8.312587 2.147740 3.872467 8.461001 1.081143 3.404053 2.156107 8.263800 6.488493 5.161382 8.288741 6.616289 5.864992 9.371678 6.954926 10.095305 8.783445 4.954870 0.000000 5.616473 6.074609 2.871488 6.834009 5.241084 4.598608 4.443049 6.629854 5.096780 6.865954 5.206032 6.205037 5.189974 6.878948 3.411368 4.909492 6.684686 6.475625 3.863059 2.150717 5.733094 3.400920 1.082199 2.149968 5.455326 6.079028 4.358348 7.944555 6.696294 4.909751 7.770156 4.385453 7.460016 7.348619 2.484985 4.296440 0.000000 8.326753 3.551262 8.331559 5.443691 3.133147 5.535523 2.099027 2.155370 4.469997 5.709728 4.975750 4.629795 4.665126 4.004523 5.735632 4.098191 3.327399 3.138327 7.095247 4.937268 3.369460 7.694160 5.750343 7.096755 1.079043 5.199113 4.776680 6.356667 6.429926 5.478513 4.443933 4.603675 3.323499 4.167434 3.879162 8.767123 5.530532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156445 0.1177843 0.0996270 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= 1256 1256 1256 1256 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993107834 -2653.85948680903 -0.079555730690 -2653.85912002060 0.000366788429 -2653.86009619530 -0.000976174699 -2653.86012666388 -0.000030468579 -2653.86013539141 -0.000008727535 -2653.86013728668 -0.000001895264 -2653.86013734750 -0.000000060824 -2653.86013737283 -0.000000025326 -2653.86013737330 -0.000000000475 -2653.86013737392 -0.000000000616 -2653.86013737398 -0.000000000061 -2653.86013737365 0.000000000331 -2653.86013737 13 2.645915621672e+03 -1.179480697963e+04 3.728309369600e+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. PT57316.500S Sat Jul 24 10:02:41 2021 GINC-CIBELES2-330 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601374 RMSD=3.315e-09 Dipole=0.0483687,0.6855715,0.8444841 Quadrupole=4.9567776,-1.3803939,-3.5763837,2.2783748,-1.2408297,7.410882 PG=C01 [X(C17H13Cl3N4S1)] 0 1.2065115815 -1.9684283345 3.8352680188 0 -2.793488099 0.5236698103 -4.0725093767 0 2.9074816579 -4.9910801467 -0.3316716878 0 -0.6660578756 2.3481969321 2.1582382467 0 1.367195676 2.2925308214 -0.3368173395 0 0.1355867165 -0.1467037366 1.7318292507 0 0.8718703935 1.592520362 -1.3918047623 0 0.8289183893 3.8116884535 -1.8241800784 0 1.6994471034 1.6224068038 0.9107223883 0 -2.2946001576 1.5033285164 1.8710070269 0 0.4427548678 1.0716180638 1.5839516991 0 -2.5140148022 1.2440930371 0.4065826225 0 -2.3962966422 -0.0472325898 -0.1131700879 0 -2.760588937 2.3035381519 -0.4737130252 0 0.8655517995 -1.2301136913 1.2241432416 0 -2.4972009328 -0.2796830468 -1.483298455 0 -2.867797195 2.0888503296 -1.8418514555 0 1.3153683789 3.6153327324 -0.6136743651 0 1.3598903918 -2.2063491236 2.1047652466 0 1.0108158198 -1.44943035 -0.1530816048 0 -2.7200079369 0.7948613225 -2.3350862326 0 1.9926958116 -3.3522318109 1.6376869388 0 1.6313441702 -2.5967296396 -0.6351548635 0 2.1181633076 -3.5386895737 0.2647468832 0 0.5711309727 2.5456860602 -2.2563036099 0 2.1799170889 2.3553928254 1.5625921847 0 2.4035456748 0.8149514268 0.7099811609 0 -3.0233274192 2.2038988829 2.2827491625 0 -2.3053058362 0.5888870878 2.4611128452 0 -2.1995642498 -0.8773122617 0.553950007 0 -2.8390965218 3.3148827073 -0.0897925255 0 -2.3884971145 -1.2793198767 -1.8838083025 0 -3.0432846083 2.9134339858 -2.5204880428 0 1.6379091334 4.3737266533 0.0830335175 0 0.6346962482 -0.7010045529 -0.8387921161 0 2.3769489448 -4.0839901391 2.3346438797 0 1.7373410815 -2.7544705615 -1.7005361419 0 0.1502186607 2.3197198678 -3.2238292258