Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF88 gas EM64L-G16RevC.01 24-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-2568317/Gau-19163.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568317/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF88/ #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 CONF88 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 1.7238 1.7265 1.7259 1.8211 1.7614 1.3371 1.4424 1.3405 1.2641 1.3944 1.3116 1.3077 1.3479 1.5087 1.0879 1.0897 1.5016 1.0929 1.0888 1.391 1.3914 1.387 1.0838 1.3837 1.0824 1.3948 1.391 1.3842 1.0811 1.3872 1.0811 1.0794 1.3843 1.3832 1.0818 1.3846 1.0806 1.3851 1.0807 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 38 105.2884 122.1475 109.5518 128.3003 121.0779 102.7175 102.7311 111.8433 107.8521 110.0312 111.9025 107.0389 108.1146 115.2611 102.1705 110.4569 110.4371 111.1122 106.7432 121.5141 121.2243 117.1414 119.4441 121.8387 118.7032 121.0363 119.5949 119.363 120.8502 119.9611 119.1785 121.4542 120.3377 118.1291 119.2456 120.3966 120.3573 119.5084 120.3255 120.1659 110.2216 123.0324 126.7457 119.5899 119.1561 121.2529 121.3383 118.7942 119.866 119.7287 119.6157 120.6543 119.2659 120.0635 120.67 119.3132 120.2721 120.4146 119.374 119.9267 120.6985 114.7778 121.8217 123.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -62.4939 177.7212 64.4556 163.3188 -20.7818 179.8865 0.1029 115.4134 -8.0436 -125.7604 -64.8466 171.6965 53.9797 -0.038 179.7806 -179.8045 0.0141 -4.8473 179.093 -83.5727 99.7202 -0.1385 -179.8814 -0.0435 -179.8537 0.1174 179.8557 -65.2793 110.7925 55.8604 -128.0678 174.1357 -9.7925 135.6883 -45.6941 -109.1859 69.4317 9.0715 -172.3109 178.2275 -2.6529 -0.4335 178.6861 -178.1651 3.0061 0.4623 -178.3664 0.0718 179.804 -179.0498 0.6825 -0.1301 -179.952 178.7077 -1.1142 3.0277 -176.5951 179.8052 0.1824 177.0203 -2.5301 0.2054 -179.345 179.8525 0.2716 0.1202 -179.4608 -179.8246 -0.2432 -0.0024 179.579 179.8857 0.1766 -0.4899 179.801 -0.2772 179.8302 179.2685 -0.6241 -179.9007 0.4159 -0.1933 -179.8768 -179.7205 -0.0388 0.172 179.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2698.3784843147 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= 1.01D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.29D-07 NBFU= 659 Berny optimization. local minimum Step number 25 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00253 0.00581 0.00981 0.01400 0.01519 0.01706 0.01932 0.02171 0.02209 0.02234 0.02251 0.02256 0.02264 0.02273 0.02279 0.02281 0.02285 0.02289 0.02294 0.02295 0.02301 0.02315 0.02416 0.02464 0.02607 0.02620 0.03781 0.04070 0.04916 0.05608 0.06151 0.06338 0.06856 0.06970 0.10022 0.11809 0.13338 0.14539 0.15748 0.15812 0.15922 0.15996 0.15999 0.16001 0.16004 0.16010 0.16028 0.16903 0.21084 0.21756 0.22050 0.22571 0.23039 0.23413 0.23795 0.24080 0.24327 0.24639 0.24823 0.24965 0.25001 0.25045 0.25207 0.26392 0.26550 0.26793 0.28007 0.30617 0.31673 0.32052 0.32918 0.33114 0.33978 0.34595 0.34874 0.34904 0.35522 0.35769 0.35786 0.35851 0.35861 0.35900 0.35916 0.36040 0.36114 0.36603 0.39907 0.43286 0.43348 0.43493 0.43611 0.45184 0.46373 0.46814 0.47565 0.47689 0.47939 0.48252 0.48356 0.48593 0.49204 0.52602 0.54867 0.56148 0.60656 0.69630 0.80727 -4.94628597e-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 3.31524 3.32256 3.32022 3.49905 3.37928 2.56992 2.75204 2.55398 2.40407 2.66034 2.50106 2.49467 2.57174 2.87191 2.05592 2.06004 2.85181 2.06649 2.05665 2.64251 2.64317 2.63457 2.05002 2.62705 2.04744 2.65133 2.64367 2.62695 2.04548 2.63270 2.04548 2.03969 2.62794 2.62596 2.04725 2.62692 2.04313 2.62891 2.04464 2.03941 1.83561 2.12808 1.90918 2.24586 2.12322 1.78933 1.79440 1.96459 1.87252 1.91348 1.94413 1.86926 1.89926 2.01709 1.76848 1.90910 1.93492 1.94033 1.88309 2.12873 2.11124 2.04189 2.08308 2.12730 2.07271 2.11151 2.08682 2.08480 2.11045 2.09132 2.08115 2.12341 2.09658 2.06075 2.07803 2.10757 2.09757 2.08098 2.10678 2.09541 1.92634 2.14254 2.21431 2.09425 2.07107 2.11784 2.11817 2.06808 2.09693 2.08632 2.08417 2.11269 2.07722 2.09716 2.10880 2.07902 2.10546 2.09870 2.07977 2.09013 2.11328 2.00553 2.12420 2.15344 -1.06588 3.12466 1.13946 2.79430 -0.40434 -3.13185 -0.00152 1.96084 -0.18390 -2.24369 -1.16715 2.97130 0.91151 0.00233 -3.14098 3.13167 -0.01163 -0.09531 3.10118 -1.48162 1.73663 0.00027 -3.13668 -0.00200 3.14140 0.00107 3.13793 -1.10964 1.97764 0.99442 -2.20148 3.06928 -0.12663 2.31765 -0.83919 -1.96639 1.15995 0.12826 -3.02858 3.12212 -0.03132 -0.00471 3.12504 -3.12262 0.04381 0.00381 -3.11295 0.00376 3.13898 -3.12600 0.00921 -0.00200 -3.13667 3.11490 -0.01977 0.07312 -3.07571 3.13958 -0.00925 3.08283 -0.06048 0.01517 -3.12814 3.13422 -0.00188 -0.00103 -3.13713 -3.13509 0.00101 -0.00037 3.13573 3.13393 -0.00599 -0.00052 -3.14043 -0.01116 3.13414 3.13218 -0.00571 -3.13976 0.00482 0.00014 -3.13846 -3.13768 0.00090 0.00022 3.13880 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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3.37928 2.56993 2.75202 2.55395 2.40407 2.66035 2.50104 2.49467 2.57172 2.87192 2.05590 2.06003 2.85181 2.06649 2.05665 2.64251 2.64316 2.63456 2.05002 2.62706 2.04744 2.65133 2.64367 2.62695 2.04548 2.63268 2.04547 2.03970 2.62794 2.62597 2.04725 2.62692 2.04313 2.62890 2.04463 2.03941 1.83552 2.12809 1.90915 2.24588 2.12323 1.78937 1.79441 1.96458 1.87250 1.91353 1.94414 1.86926 1.89922 2.01708 1.76854 1.90908 1.93491 1.94035 1.88305 2.12875 2.11119 2.04192 2.08306 2.12732 2.07270 2.11152 2.08682 2.08479 2.11045 2.09134 2.08113 2.12341 2.09659 2.06074 2.07801 2.10758 2.09757 2.08097 2.10677 2.09542 1.92635 2.14253 2.21431 2.09425 2.07106 2.11786 2.11817 2.06808 2.09693 2.08631 2.08416 2.11270 2.07720 2.09718 2.10881 2.07901 2.10547 2.09870 2.07976 2.09012 2.11330 2.00550 2.12422 2.15346 -1.06586 3.12466 1.13948 2.79407 -0.40468 -3.13190 -0.00156 1.96081 -0.18392 -2.24368 -1.16718 2.97128 0.91151 0.00235 -3.14097 3.13170 -0.01162 -0.09539 3.10120 -1.48170 1.73650 0.00032 -3.13668 -0.00199 3.14142 0.00103 3.13795 -1.10938 1.97780 0.99467 -2.20134 3.06949 -0.12652 2.31776 -0.83908 -1.96622 1.16012 0.12838 -3.02846 3.12214 -0.03132 -0.00469 3.12504 -3.12262 0.04383 0.00381 -3.11292 0.00374 3.13894 -3.12600 0.00920 -0.00201 -3.13667 3.11487 -0.01979 0.07304 -3.07578 3.13954 -0.00927 3.08289 -0.06042 0.01519 -3.12812 3.13420 -0.00187 -0.00103 -3.13711 -3.13506 0.00102 -0.00036 3.13573 3.13394 -0.00597 -0.00052 -3.14043 -0.01116 3.13414 3.13218 -0.00570 -3.13976 0.00485 0.00014 -3.13844 -3.13767 0.00088 0.00022 3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001432 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.927360e-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 1.7543 1.7582 1.757 1.8516 1.7882 1.3599 1.4563 1.3515 1.2722 1.4078 1.3235 1.3201 1.3609 1.5197 1.0879 1.0901 1.5091 1.0935 1.0883 1.3984 1.3987 1.3942 1.0848 1.3902 1.0835 1.403 1.399 1.3901 1.0824 1.3932 1.0824 1.0794 1.3906 1.3896 1.0834 1.3901 1.0812 1.3912 1.082 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 105.1727 121.9299 109.3879 128.6785 121.6517 102.5211 102.8113 112.5628 107.2874 109.6341 111.3902 107.1007 108.8194 115.571 101.3264 109.3832 110.8626 111.1729 107.8933 121.967 120.965 116.9919 119.3518 121.8851 118.7575 120.9804 119.5658 119.4503 120.92 119.8239 119.241 121.6624 120.125 118.0722 119.0622 120.7548 120.182 119.2311 120.7096 120.0581 110.3711 122.7584 126.8704 119.9919 118.6634 121.3435 121.3624 118.4924 120.1451 119.5372 119.4139 121.0482 119.0158 120.1586 120.8256 119.1191 120.6342 120.2464 119.1621 119.7556 121.082 114.9085 121.7078 123.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -61.0703 179.03 65.2863 160.1016 -23.1669 -179.4416 -0.0869 112.3476 -10.5368 -128.5539 -66.8727 170.2429 52.2259 0.1332 -179.9651 179.4317 -0.6666 -5.4609 177.6843 -84.8905 99.5013 0.0157 -179.7184 -0.1144 179.989 0.0612 179.7903 -63.5779 113.3104 56.9761 -126.1356 175.8565 -7.2551 132.7918 -48.0819 -112.666 66.4603 7.3487 -173.5249 178.8842 -1.7944 -0.2697 179.0518 -178.9129 2.5099 0.2185 -178.3587 0.2156 179.8501 -179.1067 0.5278 -0.1147 -179.7182 178.4707 -1.1328 4.1897 -176.2254 179.8848 -0.5303 176.633 -3.4654 0.8692 -179.2292 179.5775 -0.1078 -0.0592 -179.7444 -179.6275 0.0581 -0.0213 179.6643 179.5607 -0.343 -0.0296 -179.9333 -0.6394 179.5731 179.4605 -0.327 -179.8948 0.2765 0.0082 -179.8205 -179.7759 0.0518 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489644685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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9.037645 9.900533 1.079208 4.606560 5.121541 5.348619 3.790699 4.484509 7.528565 6.720810 9.036338 4.166680 7.205503 10.522215 9.461462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906213 0.1093224 0.0756208 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= 659 659 659 659 659 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 2657.6116727943 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 -0.0472911014 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.7405173847 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 -0.0504921491 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2710.8184084396 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 -0.0501675003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.0914086977 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 -0.0488939016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2662.9854556715 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 -0.0476201850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2659.8880289869 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 -0.0474199871 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2683.8791098592 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 -0.0494156293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2663.8813308617 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 -0.0477826319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2668.0542278750 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 -0.0479598756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2669.7304788119 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 -0.0481090047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2672.5853583213 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 -0.0483126442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2673.9452109502 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 -0.0484397551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.6194937349 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 -0.0484992660 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.8004434424 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 -0.0485197674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.8481604362 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 -0.0485232461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.0424031865 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 -0.0485339189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.1865117099 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 -0.0485417573 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.2901815590 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 -0.0485479995 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.5100940781 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 -0.0485633977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.5687116494 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 -0.0485702604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.5450314148 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 -0.0485714273 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6339627022 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 -0.0485828641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6368948233 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 -0.0485833786 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6562516540 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 -0.0485854328 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= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.16406069551 -2653.34626998345 -0.182209287945 -2653.69417900353 -0.347909020078 -2653.72766183675 -0.033482833218 -2653.76857411162 -0.040912274870 -2653.77010584707 -0.001531735449 -2653.77040913139 -0.000303284318 -2653.77042662993 -0.000017498546 -2653.77042814430 -0.000001514371 -2653.77042861567 -0.000000471370 -2653.77042864612 -0.000000030447 -2653.77042864894 -0.000000002816 -2653.77042864932 -0.000000000386 -2653.77042864940 -0.000000000080 -2653.77042864929 0.000000000113 -2653.77042864949 -0.000000000196 -2653.77042864957 -0.000000000086 -2653.77042865 17 2.647047066641e+03 -1.165779170671e+04 3.658644691571e+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. 3.04578594e-01 1.29557730e-01 3.48494998e-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 -0.013825449 -0.003459790 0.004860417 -0.011920045 -0.005640549 0.006413816 0.005452076 -0.009957364 -0.009193401 0.005119721 -0.001133042 -0.011165467 0.000722996 -0.010732412 0.003538044 0.005754884 -0.002957834 0.009482460 -0.018956304 0.003821012 -0.003283252 0.011795176 0.010472832 -0.000393115 -0.005471103 -0.005437870 0.005096007 -0.003403609 0.006574084 -0.001852634 -0.003565820 0.004714192 0.002295002 0.000516480 0.001300107 -0.001295776 0.001290690 0.005267463 0.001492981 0.001837237 -0.003345432 -0.003174435 0.001977073 -0.000632110 -0.001763413 -0.001995825 0.004144456 0.003013685 -0.000468259 -0.005277347 -0.002058140 0.012817252 -0.010679894 0.003505777 0.005190414 -0.001455892 -0.001594827 0.004627268 0.003163817 0.001105192 0.005199719 0.002170226 -0.002523571 -0.002976007 -0.004275201 -0.001812615 0.004914296 0.002271237 -0.001461167 -0.002587166 0.004181778 0.004158985 -0.002668061 0.016976257 -0.003001937 0.000039659 0.000658548 -0.000623255 0.000650870 -0.000027669 0.000578084 0.000197237 -0.000541801 -0.001170436 0.000615455 -0.000276315 0.000822648 0.000271079 0.000779705 0.000034856 0.000361331 -0.000377017 -0.000472861 -0.000950634 0.000217997 0.000772484 -0.000680715 -0.001007897 0.000126102 -0.000352653 -0.000513994 -0.000059817 0.000179347 0.001229656 0.000459405 -0.000333362 -0.000529582 -0.000067653 0.000947727 -0.000318019 -0.000665032 -0.000322974 0.000633664 -0.000123143 0.018956304 0.004981219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77465599681 -2653.77465894541 -0.000002948597 -2653.77465894348 0.000000001929 -2653.77465898470 -0.000000041227 -2653.77465898797 -0.000000003266 -2653.77465898825 -0.000000000276 -2653.77465898833 -0.000000000083 -2653.77465898860 -0.000000000267 -2653.77465898845 0.000000000145 -2653.77465898857 -0.000000000116 -2653.77465899 10 2.646276656264e+03 -1.161178144315e+04 3.636122461674e+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) PT258539.800S Sat Jul 24 05:11:35 2021 2.82352169e-01 2.18341830e-01 3.44451391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.774659 3.771E-9 4.561E-6 -1.6020301,-2.755996,4.3580261,-4.1551487,2.2833441,-1.5322315 C01 [X(C17H13Cl3N4S1)] -0.1402339 0.4299387 -0.2037887 -0.000003696 -0.000000690 0.000000755 -0.000003384 -0.000002140 0.000003274 0.000001214 -0.000002043 -0.000002972 -0.000001676 0.000003492 -0.000002656 -0.000001670 -0.000005069 -0.000004115 -0.000008577 0.000001405 -0.000005705 0.000015305 0.000000429 -0.000001713 -0.000005328 -0.000002558 0.000000495 -0.000004769 0.000006344 0.000007346 0.000002589 -0.000007213 0.000006259 0.000014497 -0.000005875 0.000002496 -0.000002674 -0.000005066 -0.000001957 0.000001311 -0.000007559 -0.000003396 0.000002952 0.000006348 0.000001737 -0.000002904 0.000000543 0.000004650 -0.000002666 0.000003030 0.000003035 -0.000008855 -0.000001328 0.000006299 -0.000010515 0.000006418 -0.000003740 0.000012003 0.000004112 -0.000002811 -0.000001386 -0.000002504 -0.000001980 0.000013078 0.000001099 -0.000010213 -0.000002911 -0.000003570 -0.000002111 0.000001323 -0.000003949 -0.000003562 -0.000002915 0.000011341 0.000007303 -0.000000069 -0.000004329 0.000003402 0.000005009 -0.000000800 0.000003707 -0.000002160 -0.000000373 -0.000001527 -0.000004169 0.000005744 0.000001181 0.000003628 0.000004379 -0.000002727 -0.000002826 0.000001789 0.000000101 -0.000000921 -0.000001289 0.000000638 0.000000901 -0.000001977 0.000000299 0.000000919 0.000001258 -0.000000566 -0.000000759 -0.000001248 -0.000001113 0.000000013 0.000000232 -0.000000131 0.000001146 0.000001201 -0.000000318 -0.000000883 0.000000127 0.000000235 -0.000000173 0.000000288 0.000000100 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-CIBELES2-318 PAULAPLA Optimization imibenconazole_trans CONF88 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 CONF88 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/CONF88/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 1.7543 1.7582 1.757 1.8516 1.7882 1.3599 1.4563 1.3515 1.2722 1.4078 1.3235 1.3201 1.3609 1.5197 1.0879 1.0901 1.5091 1.0935 1.0883 1.3984 1.3987 1.3942 1.0848 1.3902 1.0835 1.403 1.399 1.3901 1.0824 1.3932 1.0824 1.0794 1.3906 1.3896 1.0834 1.3901 1.0812 1.3912 1.082 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 105.1727 121.9299 109.3879 128.6785 121.6517 102.5211 102.8113 112.5628 107.2874 109.6341 111.3902 107.1007 108.8194 115.571 101.3264 109.3832 110.8626 111.1729 107.8933 121.967 120.965 116.9919 119.3518 121.8851 118.7575 120.9804 119.5658 119.4503 120.92 119.8239 119.241 121.6624 120.125 118.0722 119.0622 120.7548 120.182 119.2311 120.7096 120.0581 110.3711 122.7584 126.8704 119.9919 118.6634 121.3435 121.3624 118.4924 120.1451 119.5372 119.4139 121.0482 119.0158 120.1586 120.8256 119.1191 120.6342 120.2464 119.1621 119.7556 121.082 114.9085 121.7078 123.3831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -61.0703 179.03 65.2863 160.1016 -23.1669 -179.4416 -0.0869 112.3476 -10.5368 -128.5539 -66.8727 170.2429 52.2259 0.1332 -179.9651 179.4317 -0.6666 -5.4609 177.6843 -84.8905 99.5013 0.0157 -179.7184 -0.1144 179.989 0.0612 179.7903 -63.5779 113.3104 56.9761 -126.1356 175.8565 -7.2551 132.7918 -48.0819 -112.666 66.4603 7.3487 -173.5249 178.8842 -1.7944 -0.2697 179.0518 -178.9129 2.5099 0.2185 -178.3587 0.2156 179.8501 -179.1067 0.5278 -0.1147 -179.7182 178.4707 -1.1328 4.1897 -176.2254 179.8848 -0.5303 176.633 -3.4654 0.8692 -179.2292 179.5775 -0.1078 -0.0592 -179.7444 -179.6275 0.0581 -0.0213 179.6643 179.5607 -0.343 -0.0296 -179.9333 -0.6394 179.5731 179.4605 -0.327 -179.8948 0.2765 0.0082 -179.8205 -179.7759 0.0518 0.0124 179.8401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00236 0.00449 0.00676 0.01086 0.01194 0.01572 0.01693 0.01724 0.01733 0.01758 0.01846 0.01987 0.02150 0.02227 0.02319 0.02425 0.02491 0.02500 0.02579 0.02656 0.02805 0.02874 0.02942 0.02969 0.02995 0.03676 0.03979 0.04996 0.05142 0.05764 0.05808 0.06596 0.06686 0.07240 0.08703 0.09244 0.10814 0.11214 0.11329 0.11539 0.11581 0.11627 0.12005 0.12127 0.12285 0.12668 0.12850 0.14834 0.15706 0.16002 0.16029 0.17075 0.17219 0.17853 0.18092 0.18747 0.19115 0.19261 0.19414 0.19475 0.20640 0.21569 0.22382 0.22895 0.23382 0.24777 0.25269 0.25501 0.25730 0.25762 0.26001 0.29261 0.31210 0.31876 0.32405 0.33270 0.33963 0.34387 0.34618 0.35195 0.35464 0.35729 0.35943 0.36058 0.36176 0.36192 0.36442 0.36788 0.37040 0.37533 0.37919 0.41074 0.41166 0.41920 0.42110 0.44680 0.46125 0.46207 0.46252 0.46462 0.47338 0.50508 0.50778 0.50864 0.59811 0.67513 0.73595 Angle between quadratic step and forces= 69.68 degrees. 1 2 0.00038230 0.00000005 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 3.31524 3.32256 3.32022 3.49905 3.37928 2.56992 2.75204 2.55398 2.40407 2.66034 2.50106 2.49467 2.57174 2.87191 2.05592 2.06004 2.85181 2.06649 2.05665 2.64251 2.64317 2.63457 2.05002 2.62705 2.04744 2.65133 2.64367 2.62695 2.04548 2.63270 2.04548 2.03969 2.62794 2.62596 2.04725 2.62692 2.04313 2.62891 2.04464 2.03941 1.83561 2.12808 1.90918 2.24586 2.12322 1.78933 1.79440 1.96459 1.87252 1.91348 1.94413 1.86926 1.89926 2.01709 1.76848 1.90910 1.93492 1.94033 1.88309 2.12873 2.11124 2.04189 2.08308 2.12730 2.07271 2.11151 2.08682 2.08480 2.11045 2.09132 2.08115 2.12341 2.09658 2.06075 2.07803 2.10757 2.09757 2.08098 2.10678 2.09541 1.92634 2.14254 2.21431 2.09425 2.07107 2.11784 2.11817 2.06808 2.09693 2.08632 2.08417 2.11269 2.07722 2.09716 2.10880 2.07902 2.10546 2.09870 2.07977 2.09013 2.11328 2.00553 2.12420 2.15344 -1.06588 3.12466 1.13946 2.79430 -0.40434 -3.13185 -0.00152 1.96084 -0.18390 -2.24369 -1.16715 2.97130 0.91151 0.00233 -3.14098 3.13167 -0.01163 -0.09531 3.10118 -1.48162 1.73663 0.00027 -3.13668 -0.00200 3.14140 0.00107 3.13793 -1.10964 1.97764 0.99442 -2.20148 3.06928 -0.12663 2.31765 -0.83919 -1.96639 1.15995 0.12826 -3.02858 3.12212 -0.03132 -0.00471 3.12504 -3.12262 0.04381 0.00381 -3.11295 0.00376 3.13898 -3.12600 0.00921 -0.00200 -3.13667 3.11490 -0.01977 0.07312 -3.07571 3.13958 -0.00925 3.08283 -0.06048 0.01517 -3.12814 3.13422 -0.00188 -0.00103 -3.13713 -3.13509 0.00101 -0.00037 3.13573 3.13393 -0.00599 -0.00052 -3.14043 -0.01116 3.13414 3.13218 -0.00571 -3.13976 0.00482 0.00014 -3.13846 -3.13768 0.00090 0.00022 3.13880 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00002 0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 0.00004 -0.00007 0.00004 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00000 -0.00032 -0.00031 -0.00005 -0.00002 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00007 0.00006 0.00006 -0.00014 -0.00017 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 0.00019 0.00027 0.00027 0.00019 0.00019 0.00003 0.00007 0.00003 0.00008 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00006 -0.00008 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00000 -0.00002 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 0.00004 -0.00007 0.00004 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00000 -0.00032 -0.00031 -0.00005 -0.00002 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00007 0.00006 0.00006 -0.00014 -0.00017 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00020 0.00019 0.00027 0.00027 0.00019 0.00019 0.00003 0.00007 0.00003 0.00008 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00006 -0.00008 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00000 -0.00002 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 3.31526 3.32260 3.32024 3.49903 3.37933 2.56991 2.75202 2.55396 2.40405 2.66032 2.50105 2.49466 2.57173 2.87193 2.05591 2.06003 2.85182 2.06649 2.05666 2.64251 2.64316 2.63456 2.05002 2.62706 2.04744 2.65131 2.64367 2.62695 2.04547 2.63267 2.04547 2.03969 2.62794 2.62596 2.04725 2.62691 2.04313 2.62890 2.04463 2.03941 1.83553 2.12810 1.90917 2.24585 2.12324 1.78934 1.79439 1.96455 1.87253 1.91350 1.94414 1.86927 1.89923 2.01709 1.76855 1.90908 1.93490 1.94037 1.88302 2.12876 2.11118 2.04191 2.08307 2.12732 2.07270 2.11152 2.08683 2.08477 2.11046 2.09134 2.08113 2.12341 2.09659 2.06074 2.07801 2.10759 2.09757 2.08097 2.10677 2.09543 1.92635 2.14252 2.21431 2.09424 2.07106 2.11786 2.11818 2.06808 2.09693 2.08630 2.08416 2.11271 2.07719 2.09718 2.10881 2.07901 2.10547 2.09870 2.07976 2.09012 2.11330 2.00553 2.12420 2.15345 -1.06591 3.12461 1.13946 2.79398 -0.40465 -3.13190 -0.00153 1.96088 -0.18387 -2.24365 -1.16715 2.97129 0.91151 0.00234 -3.14095 3.13173 -0.01157 -0.09525 3.10123 -1.48176 1.73646 0.00029 -3.13668 -0.00200 3.14138 0.00106 3.13795 -1.10942 1.97787 0.99465 -2.20125 3.06949 -0.12641 2.31785 -0.83899 -1.96612 1.16022 0.12845 -3.02839 3.12215 -0.03124 -0.00468 3.12512 -3.12263 0.04381 0.00380 -3.11295 0.00374 3.13894 -3.12606 0.00913 -0.00202 -3.13668 3.11488 -0.01978 0.07309 -3.07576 3.13958 -0.00928 3.08286 -0.06045 0.01517 -3.12813 3.13419 -0.00189 -0.00105 -3.13713 -3.13505 0.00104 -0.00034 3.13575 3.13393 -0.00599 -0.00050 -3.14041 -0.01114 3.13415 3.13219 -0.00570 -3.13975 0.00483 0.00015 -3.13845 -3.13770 0.00088 0.00020 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001624 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.632467e-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 1.7543 1.7582 1.757 1.8516 1.7882 1.3599 1.4563 1.3515 1.2722 1.4078 1.3235 1.3201 1.3609 1.5197 1.0879 1.0901 1.5091 1.0935 1.0883 1.3984 1.3987 1.3942 1.0848 1.3902 1.0835 1.403 1.399 1.3901 1.0824 1.3932 1.0824 1.0794 1.3906 1.3896 1.0834 1.3901 1.0812 1.3912 1.082 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 105.1727 121.9299 109.3879 128.6785 121.6517 102.5211 102.8113 112.5628 107.2874 109.6341 111.3902 107.1007 108.8194 115.571 101.3264 109.3832 110.8626 111.1729 107.8933 121.967 120.965 116.9919 119.3518 121.8851 118.7575 120.9804 119.5658 119.4503 120.92 119.8239 119.241 121.6624 120.125 118.0722 119.0622 120.7548 120.182 119.2311 120.7096 120.0581 110.3711 122.7584 126.8704 119.9919 118.6634 121.3435 121.3624 118.4924 120.1451 119.5372 119.4139 121.0482 119.0158 120.1586 120.8256 119.1191 120.6342 120.2464 119.1621 119.7556 121.082 114.9085 121.7078 123.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -61.0703 179.03 65.2863 160.1016 -23.1669 -179.4416 -0.0869 112.3476 -10.5368 -128.5539 -66.8727 170.2429 52.2259 0.1332 -179.9651 179.4317 -0.6666 -5.4609 177.6843 -84.8905 99.5013 0.0157 -179.7184 -0.1144 179.989 0.0612 179.7903 -63.5779 113.3104 56.9761 -126.1356 175.8565 -7.2551 132.7918 -48.0819 -112.666 66.4603 7.3487 -173.5249 178.8842 -1.7944 -0.2697 179.0518 -178.9129 2.5099 0.2185 -178.3587 0.2156 179.8501 -179.1067 0.5278 -0.1147 -179.7182 178.4707 -1.1328 4.1897 -176.2254 179.8848 -0.5303 176.633 -3.4654 0.8692 -179.2292 179.5775 -0.1078 -0.0592 -179.7444 -179.6275 0.0581 -0.0213 179.6643 179.5607 -0.343 -0.0296 -179.9333 -0.6394 179.5731 179.4605 -0.327 -179.8948 0.2765 0.0082 -179.8205 -179.7759 0.0518 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2675.6562516540 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 -0.0485854328 0.000000 6.155511 0.000000 5.418650 11.340373 0.000000 3.875288 7.082145 6.530383 0.000000 5.774900 7.652538 9.008115 3.363967 0.000000 3.037589 7.587426 5.957832 2.687958 3.369598 0.000000 6.650539 7.542262 10.020957 3.869936 1.359944 4.563259 0.000000 7.756510 9.684358 10.140814 4.878983 2.193496 5.024579 2.262945 0.000000 4.434934 6.640669 8.224411 2.881666 1.456318 2.383921 2.462767 3.611462 0.000000 4.829390 6.056218 8.214831 1.851619 3.441277 4.082501 3.303340 4.999094 3.153020 0.000000 3.439995 6.963709 6.753965 1.788240 2.475665 1.272181 3.484806 4.331235 1.519749 2.891287 0.000000 4.454158 4.547473 8.682866 2.849230 4.077943 4.451646 3.948087 5.944208 3.397471 1.509111 3.374294 0.000000 5.396140 4.020244 9.957091 4.000484 4.158077 5.234760 3.756563 5.969575 3.623618 2.510300 4.136418 1.398356 0.000000 3.694149 4.018799 8.108298 3.291641 5.151097 4.635414 5.237339 7.125342 4.193099 2.542386 3.836189 1.398708 2.407022 0.000000 2.739891 8.216426 4.551755 2.977564 4.613762 1.407790 5.739323 6.084526 3.715745 4.668604 2.340929 5.106960 6.122411 5.008668 0.000000 5.688026 2.726475 10.641227 5.151173 5.267434 6.053742 4.934323 7.150888 4.553437 3.802347 5.112099 2.430242 1.394152 2.789090 6.919604 0.000000 4.093294 2.727312 8.919537 4.614130 6.083360 5.536230 6.141061 8.143191 5.017791 3.819594 4.866606 2.426365 2.785993 1.390175 5.946033 2.423025 0.000000 6.569983 8.985118 9.110103 4.086605 1.351507 3.770565 2.212757 1.320125 2.531307 4.504378 3.199597 5.337247 5.493120 6.371217 4.897632 6.617767 7.363926 0.000000 1.754349 7.752999 4.011929 3.535901 5.653958 2.454368 6.678057 7.320512 4.552739 5.044883 3.205456 5.190452 6.286732 4.709621 1.403024 6.885065 5.468835 6.135261 0.000000 4.027064 9.574226 4.017912 3.654630 5.192579 2.432260 6.330853 6.221670 4.617152 5.483084 3.283904 6.187085 7.239582 6.188945 1.398971 8.153776 7.226660 5.139218 2.402688 0.000000 5.104520 1.758225 10.158877 5.386766 6.120707 6.173744 6.001401 8.142208 5.160749 4.298011 5.410532 2.789264 2.399779 2.401052 6.829395 1.390121 1.393165 7.460029 6.514302 8.135043 0.000000 2.711473 8.736418 2.720233 4.523273 6.921390 3.727850 7.928678 8.448432 5.899856 6.085884 4.491279 6.294079 7.481027 5.674295 2.435607 8.059643 6.402373 7.303147 1.390647 2.785139 7.569024 0.000000 4.537179 10.396284 2.729193 4.612138 6.544090 3.711741 7.632703 7.505601 5.947810 6.451486 4.545071 7.140225 8.300193 6.956413 2.431383 9.172214 7.964376 6.479676 2.782962 1.389600 9.009272 2.421672 0.000000 4.004633 10.008471 1.756985 4.970469 7.288746 4.201033 8.334371 8.514812 6.477177 6.704929 5.021639 7.174677 8.394237 6.721281 2.794778 9.118013 7.591446 7.435809 2.396172 2.397450 8.746777 1.390106 1.391161 0.000000 7.732422 8.838078 10.606521 4.702397 2.093213 5.344711 1.323505 1.360904 3.497568 4.318248 4.389231 5.168575 5.011130 6.468916 6.458534 6.199282 7.431508 2.095598 7.544366 6.808705 7.303119 8.729956 8.093998 8.958518 0.000000 4.482810 5.651550 8.782004 3.119414 2.060616 3.144093 2.509598 4.223751 1.087944 2.803864 2.167789 2.642559 2.618239 3.515440 4.379470 3.481129 4.198739 3.352496 4.963551 5.428259 4.171906 6.321587 6.692933 7.061052 3.765104 0.000000 4.508957 6.905202 8.369076 3.774064 2.091918 2.423343 3.213184 4.006138 1.090124 4.201492 2.114788 4.265946 4.370393 4.894806 3.826905 5.076428 5.533990 2.820354 4.663050 4.737730 5.604883 6.024905 6.082322 6.614256 4.106597 1.771204 0.000000 5.403630 6.523325 8.296599 2.328016 4.369349 4.888121 4.107370 5.660819 4.206839 1.093537 3.775233 2.156074 3.188514 2.905346 5.245918 4.404037 4.198299 5.307211 5.523027 5.924376 4.794386 6.384116 6.731177 6.928006 4.954045 3.896505 5.261951 0.000000 5.631905 6.514568 8.966319 2.439378 2.816278 4.385821 2.362828 4.148656 2.959620 1.088330 3.120597 2.155992 2.599570 3.436669 5.178353 3.991931 4.581165 3.856956 5.770916 5.895104 4.787427 6.878268 6.978697 7.403794 3.319644 2.648175 4.038283 1.763976 0.000000 6.169123 4.872868 10.530916 4.257864 3.707651 5.499768 3.013972 5.275172 3.544692 2.699312 4.322746 2.151569 1.084822 3.391413 6.513721 2.146557 3.870750 4.992835 6.883991 7.523143 3.382115 8.119349 8.668211 8.921034 4.188861 2.607588 4.325269 3.391551 2.329158 0.000000 3.227139 4.866763 7.164003 2.986407 5.494761 4.431848 5.728396 7.401898 4.522323 2.756341 3.792195 2.153517 3.391705 1.083460 4.502756 3.872323 2.139621 6.592581 4.051952 5.603516 3.380606 4.847971 6.208709 5.870401 6.883092 4.070294 5.224348 2.911043 3.801971 4.290511 0.000000 6.615552 2.863388 11.654810 6.070320 5.696184 6.835261 5.234230 7.452496 5.114996 4.668010 5.896450 3.412955 2.158393 3.871484 7.804612 1.082421 3.401657 7.019872 7.833300 9.034246 2.148730 9.046212 10.108948 10.101762 6.431991 4.028397 5.537666 5.280890 4.666709 2.481096 4.954660 0.000000 4.018214 2.861305 8.730838 5.252025 6.990059 6.009293 7.147012 9.079544 5.834518 4.694835 5.517574 3.409358 3.868372 2.154329 6.224776 3.400327 1.082420 8.232375 5.512816 7.509399 2.150157 6.277635 8.097320 7.543210 8.434151 5.098188 6.266267 4.977703 5.544619 4.953098 2.472319 4.290139 0.000000 6.409392 9.484408 8.567757 4.342368 2.137815 3.430867 3.239775 2.148868 2.854911 5.127722 3.237128 5.936146 6.216082 6.811994 4.467892 7.282610 7.796974 1.079360 5.788594 4.551235 7.995675 6.892416 5.881494 6.917077 3.154208 3.853744 2.853342 5.933428 4.646520 5.840489 6.920704 7.735807 8.578879 0.000000 4.878594 10.084041 4.877612 3.843926 4.789527 2.636542 5.944937 5.490194 4.492605 5.614323 3.357926 6.473120 7.425683 6.694825 2.139340 8.435822 7.791735 4.480000 3.381156 1.083356 8.586300 3.868436 2.148646 3.383359 6.235488 5.430127 4.598776 6.090266 5.833415 7.555105 6.215757 9.251831 8.192382 3.797950 0.000000 2.840409 8.630948 2.865065 5.233880 7.758019 4.599350 8.709796 9.392288 6.647748 6.626849 5.289216 6.655244 7.841680 5.829839 3.412485 8.276537 6.385779 8.242748 2.147926 3.866308 7.614233 1.081179 3.403218 2.154448 9.589426 6.941216 6.768762 6.865401 7.506819 8.584263 4.960442 9.276010 6.079960 7.877890 4.949585 0.000000 5.619095 11.442873 2.869612 5.375309 7.162171 4.582938 8.235827 7.853096 6.731070 7.220200 5.377173 8.034177 9.194693 7.923616 3.411970 10.130865 8.981205 6.923319 3.864925 2.152650 10.021731 3.399906 1.081976 2.149977 8.551348 7.541081 6.867344 7.435241 7.676264 9.495759 7.165435 11.058995 9.133837 6.266210 2.484990 4.294904 0.000000 8.664187 9.286497 11.517831 5.485692 3.133673 6.380863 2.101853 2.152442 4.485339 4.859350 5.371788 5.703269 5.422394 7.064536 7.460930 6.588623 8.000036 3.136900 8.516049 7.787506 7.781821 9.680917 9.037645 9.900533 1.079208 4.606560 5.121541 5.348619 3.790699 4.484509 7.528565 6.720810 9.036338 4.166680 7.205503 10.522215 9.461462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906213 0.1093224 0.0756208 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= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465898820 -2653.77465898871 -0.000000000510 -2653.77465899 2 2.646276656542e+03 -1.161178144395e+04 3.636122462201e+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. 11731 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= 750000000 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 74.16% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 3.69D+02 5.85D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 1.00D+02 1.74D+00. 114 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 1.05D+00 8.23D-02. 114 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 6.71D-03 7.19D-03. 114 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 2.28D-05 4.05D-04. 114 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 4.62D-08 1.44D-05. 69 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 7.35D-11 5.92D-07. 7 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 9.32D-14 2.74D-08. 3 vectors produced by pass 8 Test12= 5.82D-14 1.00D-09 XBig12= 1.15D-16 1.35D-09. 1 vectors produced by pass 9 Test12= 5.82D-14 1.00D-09 XBig12= 6.46D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 764 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.090 -1.838 307.313 -15.339 12.725 192.073 504.585 -5.925 475.560 -29.712 23.544 342.362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115316.700S Sat Jul 24 07:11:56 2021 2.82352232e-01 2.18341782e-01 3.44451300e-01 3.61089781e+02 -1.83831085e+00 3.07313269e+02 -1.53387740e+01 1.27254352e+01 1.92073140e+02 -1.9843 -0.8095 -0.0012 0.0012 0.0015 2.4830 12.2499 17.2020 25.3165 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 12.2362 17.1949 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-0.000000760 -0.000001248 -0.000001113 0.000000013 0.000000232 -0.000000131 0.000001146 0.000001202 -0.000000317 -0.000000882 0.000000127 0.000000235 -0.000000173 0.000000287 0.000000100 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 CONF88 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 2675.6562516540 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 -0.0485854328 0.000000 6.155511 0.000000 5.418650 11.340373 0.000000 3.875288 7.082145 6.530383 0.000000 5.774900 7.652538 9.008115 3.363967 0.000000 3.037589 7.587426 5.957832 2.687958 3.369598 0.000000 6.650539 7.542262 10.020957 3.869936 1.359944 4.563259 0.000000 7.756510 9.684358 10.140814 4.878983 2.193496 5.024579 2.262945 0.000000 4.434934 6.640669 8.224411 2.881666 1.456318 2.383921 2.462767 3.611462 0.000000 4.829390 6.056218 8.214831 1.851619 3.441277 4.082501 3.303340 4.999094 3.153020 0.000000 3.439995 6.963709 6.753965 1.788240 2.475665 1.272181 3.484806 4.331235 1.519749 2.891287 0.000000 4.454158 4.547473 8.682866 2.849230 4.077943 4.451646 3.948087 5.944208 3.397471 1.509111 3.374294 0.000000 5.396140 4.020244 9.957091 4.000484 4.158077 5.234760 3.756563 5.969575 3.623618 2.510300 4.136418 1.398356 0.000000 3.694149 4.018799 8.108298 3.291641 5.151097 4.635414 5.237339 7.125342 4.193099 2.542386 3.836189 1.398708 2.407022 0.000000 2.739891 8.216426 4.551755 2.977564 4.613762 1.407790 5.739323 6.084526 3.715745 4.668604 2.340929 5.106960 6.122411 5.008668 0.000000 5.688026 2.726475 10.641227 5.151173 5.267434 6.053742 4.934323 7.150888 4.553437 3.802347 5.112099 2.430242 1.394152 2.789090 6.919604 0.000000 4.093294 2.727312 8.919537 4.614130 6.083360 5.536230 6.141061 8.143191 5.017791 3.819594 4.866606 2.426365 2.785993 1.390175 5.946033 2.423025 0.000000 6.569983 8.985118 9.110103 4.086605 1.351507 3.770565 2.212757 1.320125 2.531307 4.504378 3.199597 5.337247 5.493120 6.371217 4.897632 6.617767 7.363926 0.000000 1.754349 7.752999 4.011929 3.535901 5.653958 2.454368 6.678057 7.320512 4.552739 5.044883 3.205456 5.190452 6.286732 4.709621 1.403024 6.885065 5.468835 6.135261 0.000000 4.027064 9.574226 4.017912 3.654630 5.192579 2.432260 6.330853 6.221670 4.617152 5.483084 3.283904 6.187085 7.239582 6.188945 1.398971 8.153776 7.226660 5.139218 2.402688 0.000000 5.104520 1.758225 10.158877 5.386766 6.120707 6.173744 6.001401 8.142208 5.160749 4.298011 5.410532 2.789264 2.399779 2.401052 6.829395 1.390121 1.393165 7.460029 6.514302 8.135043 0.000000 2.711473 8.736418 2.720233 4.523273 6.921390 3.727850 7.928678 8.448432 5.899856 6.085884 4.491279 6.294079 7.481027 5.674295 2.435607 8.059643 6.402373 7.303147 1.390647 2.785139 7.569024 0.000000 4.537179 10.396284 2.729193 4.612138 6.544090 3.711741 7.632703 7.505601 5.947810 6.451486 4.545071 7.140225 8.300193 6.956413 2.431383 9.172214 7.964376 6.479676 2.782962 1.389600 9.009272 2.421672 0.000000 4.004633 10.008471 1.756985 4.970469 7.288746 4.201033 8.334371 8.514812 6.477177 6.704929 5.021639 7.174677 8.394237 6.721281 2.794778 9.118013 7.591446 7.435809 2.396172 2.397450 8.746777 1.390106 1.391161 0.000000 7.732422 8.838078 10.606521 4.702397 2.093213 5.344711 1.323505 1.360904 3.497568 4.318248 4.389231 5.168575 5.011130 6.468916 6.458534 6.199282 7.431508 2.095598 7.544366 6.808705 7.303119 8.729956 8.093998 8.958518 0.000000 4.482810 5.651550 8.782004 3.119414 2.060616 3.144093 2.509598 4.223751 1.087944 2.803864 2.167789 2.642559 2.618239 3.515440 4.379470 3.481129 4.198739 3.352496 4.963551 5.428259 4.171906 6.321587 6.692933 7.061052 3.765104 0.000000 4.508957 6.905202 8.369076 3.774064 2.091918 2.423343 3.213184 4.006138 1.090124 4.201492 2.114788 4.265946 4.370393 4.894806 3.826905 5.076428 5.533990 2.820354 4.663050 4.737730 5.604883 6.024905 6.082322 6.614256 4.106597 1.771204 0.000000 5.403630 6.523325 8.296599 2.328016 4.369349 4.888121 4.107370 5.660819 4.206839 1.093537 3.775233 2.156074 3.188514 2.905346 5.245918 4.404037 4.198299 5.307211 5.523027 5.924376 4.794386 6.384116 6.731177 6.928006 4.954045 3.896505 5.261951 0.000000 5.631905 6.514568 8.966319 2.439378 2.816278 4.385821 2.362828 4.148656 2.959620 1.088330 3.120597 2.155992 2.599570 3.436669 5.178353 3.991931 4.581165 3.856956 5.770916 5.895104 4.787427 6.878268 6.978697 7.403794 3.319644 2.648175 4.038283 1.763976 0.000000 6.169123 4.872868 10.530916 4.257864 3.707651 5.499768 3.013972 5.275172 3.544692 2.699312 4.322746 2.151569 1.084822 3.391413 6.513721 2.146557 3.870750 4.992835 6.883991 7.523143 3.382115 8.119349 8.668211 8.921034 4.188861 2.607588 4.325269 3.391551 2.329158 0.000000 3.227139 4.866763 7.164003 2.986407 5.494761 4.431848 5.728396 7.401898 4.522323 2.756341 3.792195 2.153517 3.391705 1.083460 4.502756 3.872323 2.139621 6.592581 4.051952 5.603516 3.380606 4.847971 6.208709 5.870401 6.883092 4.070294 5.224348 2.911043 3.801971 4.290511 0.000000 6.615552 2.863388 11.654810 6.070320 5.696184 6.835261 5.234230 7.452496 5.114996 4.668010 5.896450 3.412955 2.158393 3.871484 7.804612 1.082421 3.401657 7.019872 7.833300 9.034246 2.148730 9.046212 10.108948 10.101762 6.431991 4.028397 5.537666 5.280890 4.666709 2.481096 4.954660 0.000000 4.018214 2.861305 8.730838 5.252025 6.990059 6.009293 7.147012 9.079544 5.834518 4.694835 5.517574 3.409358 3.868372 2.154329 6.224776 3.400327 1.082420 8.232375 5.512816 7.509399 2.150157 6.277635 8.097320 7.543210 8.434151 5.098188 6.266267 4.977703 5.544619 4.953098 2.472319 4.290139 0.000000 6.409392 9.484408 8.567757 4.342368 2.137815 3.430867 3.239775 2.148868 2.854911 5.127722 3.237128 5.936146 6.216082 6.811994 4.467892 7.282610 7.796974 1.079360 5.788594 4.551235 7.995675 6.892416 5.881494 6.917077 3.154208 3.853744 2.853342 5.933428 4.646520 5.840489 6.920704 7.735807 8.578879 0.000000 4.878594 10.084041 4.877612 3.843926 4.789527 2.636542 5.944937 5.490194 4.492605 5.614323 3.357926 6.473120 7.425683 6.694825 2.139340 8.435822 7.791735 4.480000 3.381156 1.083356 8.586300 3.868436 2.148646 3.383359 6.235488 5.430127 4.598776 6.090266 5.833415 7.555105 6.215757 9.251831 8.192382 3.797950 0.000000 2.840409 8.630948 2.865065 5.233880 7.758019 4.599350 8.709796 9.392288 6.647748 6.626849 5.289216 6.655244 7.841680 5.829839 3.412485 8.276537 6.385779 8.242748 2.147926 3.866308 7.614233 1.081179 3.403218 2.154448 9.589426 6.941216 6.768762 6.865401 7.506819 8.584263 4.960442 9.276010 6.079960 7.877890 4.949585 0.000000 5.619095 11.442873 2.869612 5.375309 7.162171 4.582938 8.235827 7.853096 6.731070 7.220200 5.377173 8.034177 9.194693 7.923616 3.411970 10.130865 8.981205 6.923319 3.864925 2.152650 10.021731 3.399906 1.081976 2.149977 8.551348 7.541081 6.867344 7.435241 7.676264 9.495759 7.165435 11.058995 9.133837 6.266210 2.484990 4.294904 0.000000 8.664187 9.286497 11.517831 5.485692 3.133673 6.380863 2.101853 2.152442 4.485339 4.859350 5.371788 5.703269 5.422394 7.064536 7.460930 6.588623 8.000036 3.136900 8.516049 7.787506 7.781821 9.680917 9.037645 9.900533 1.079208 4.606560 5.121541 5.348619 3.790699 4.484509 7.528565 6.720810 9.036338 4.166680 7.205503 10.522215 9.461462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906213 0.1093224 0.0756208 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= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465898855 -2653.77465898823 0.000000000319 -2653.77465899 2 2.646276656470e+03 -1.161178144324e+04 3.636122461564e+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. PT1269.800S Sat Jul 24 07:13:16 2021 GINC-CIBELES2-318 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774659 RMSD=4.261e-10 Dipole=-0.1402339,0.4299387,-0.2037886 Quadrupole=-1.6020304,-2.7559952,4.3580256,-4.1551476,2.2833445,-1.5322314 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.2234512181 -2.5441340526 0.3144102148 0 -5.8966229933 -0.4877615547 1.5296352378 0 3.8638024437 -4.3875519766 -2.7282749588 0 0.5010197821 0.977748702 -1.1310446942 0 0.9241496185 2.9818699755 1.5374252457 0 1.6654186306 -0.2532703654 0.9555522267 0 0.1297685296 4.0362475954 1.2107833925 0 2.2756847381 4.7080083576 1.4651459919 0 0.3950241509 1.6319057912 1.6733883741 0 -1.0443594623 1.9974379105 -1.1079952245 0 0.9010657688 0.6952674506 0.5888300405 0 -2.2406653802 1.3523766661 -0.4521260916 0 -2.9934577557 2.0841144764 0.4715959333 0 -2.6328851422 0.0442040351 -0.7541723763 0 2.1517136721 -1.2060446474 0.0403416595 0 -4.1184713711 1.5296589962 1.0803521974 0 -3.7516936303 -0.5225779874 -0.1544959249 0 2.198537786 3.4080760453 1.6818330842 0 1.4038028979 -2.3406025973 -0.3087755352 0 3.4457554583 -1.0856543114 -0.477425339 0 -4.4864806592 0.2277457623 0.7609331662 0 1.9215954629 -3.3166039592 -1.1532931656 0 3.9767035986 -2.0475737771 -1.3281850544 0 3.2068357895 -3.1581535149 -1.6587092573 0 0.9877779604 5.0435170302 1.1809088533 0 -0.6902211017 1.7069748477 1.6582059614 0 0.7050968252 1.2115876178 2.6302361374 0 -1.2194599939 2.1462241868 -2.17711944 0 -0.8297815786 2.9685385322 -0.6659741331 0 -2.6921275824 3.0944266154 0.7271503832 0 -2.0469155333 -0.5476036295 -1.4472005016 0 -4.6971499938 2.0985362904 1.7966940812 0 -4.0495367739 -1.5368289788 -0.3873400594 0 3.0102217121 2.7453712622 1.9406932124 0 4.0339623215 -0.2185522443 -0.2020947825 0 1.3279659151 -4.1828227113 -1.4106194887 0 4.9765136289 -1.9391630456 -1.7273070205 0 0.6731905238 6.0499734271 0.9511934526 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 CONF88 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 2675.6562516540 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 -0.0485854328 0.000000 6.155511 0.000000 5.418650 11.340373 0.000000 3.875288 7.082145 6.530383 0.000000 5.774900 7.652538 9.008115 3.363967 0.000000 3.037589 7.587426 5.957832 2.687958 3.369598 0.000000 6.650539 7.542262 10.020957 3.869936 1.359944 4.563259 0.000000 7.756510 9.684358 10.140814 4.878983 2.193496 5.024579 2.262945 0.000000 4.434934 6.640669 8.224411 2.881666 1.456318 2.383921 2.462767 3.611462 0.000000 4.829390 6.056218 8.214831 1.851619 3.441277 4.082501 3.303340 4.999094 3.153020 0.000000 3.439995 6.963709 6.753965 1.788240 2.475665 1.272181 3.484806 4.331235 1.519749 2.891287 0.000000 4.454158 4.547473 8.682866 2.849230 4.077943 4.451646 3.948087 5.944208 3.397471 1.509111 3.374294 0.000000 5.396140 4.020244 9.957091 4.000484 4.158077 5.234760 3.756563 5.969575 3.623618 2.510300 4.136418 1.398356 0.000000 3.694149 4.018799 8.108298 3.291641 5.151097 4.635414 5.237339 7.125342 4.193099 2.542386 3.836189 1.398708 2.407022 0.000000 2.739891 8.216426 4.551755 2.977564 4.613762 1.407790 5.739323 6.084526 3.715745 4.668604 2.340929 5.106960 6.122411 5.008668 0.000000 5.688026 2.726475 10.641227 5.151173 5.267434 6.053742 4.934323 7.150888 4.553437 3.802347 5.112099 2.430242 1.394152 2.789090 6.919604 0.000000 4.093294 2.727312 8.919537 4.614130 6.083360 5.536230 6.141061 8.143191 5.017791 3.819594 4.866606 2.426365 2.785993 1.390175 5.946033 2.423025 0.000000 6.569983 8.985118 9.110103 4.086605 1.351507 3.770565 2.212757 1.320125 2.531307 4.504378 3.199597 5.337247 5.493120 6.371217 4.897632 6.617767 7.363926 0.000000 1.754349 7.752999 4.011929 3.535901 5.653958 2.454368 6.678057 7.320512 4.552739 5.044883 3.205456 5.190452 6.286732 4.709621 1.403024 6.885065 5.468835 6.135261 0.000000 4.027064 9.574226 4.017912 3.654630 5.192579 2.432260 6.330853 6.221670 4.617152 5.483084 3.283904 6.187085 7.239582 6.188945 1.398971 8.153776 7.226660 5.139218 2.402688 0.000000 5.104520 1.758225 10.158877 5.386766 6.120707 6.173744 6.001401 8.142208 5.160749 4.298011 5.410532 2.789264 2.399779 2.401052 6.829395 1.390121 1.393165 7.460029 6.514302 8.135043 0.000000 2.711473 8.736418 2.720233 4.523273 6.921390 3.727850 7.928678 8.448432 5.899856 6.085884 4.491279 6.294079 7.481027 5.674295 2.435607 8.059643 6.402373 7.303147 1.390647 2.785139 7.569024 0.000000 4.537179 10.396284 2.729193 4.612138 6.544090 3.711741 7.632703 7.505601 5.947810 6.451486 4.545071 7.140225 8.300193 6.956413 2.431383 9.172214 7.964376 6.479676 2.782962 1.389600 9.009272 2.421672 0.000000 4.004633 10.008471 1.756985 4.970469 7.288746 4.201033 8.334371 8.514812 6.477177 6.704929 5.021639 7.174677 8.394237 6.721281 2.794778 9.118013 7.591446 7.435809 2.396172 2.397450 8.746777 1.390106 1.391161 0.000000 7.732422 8.838078 10.606521 4.702397 2.093213 5.344711 1.323505 1.360904 3.497568 4.318248 4.389231 5.168575 5.011130 6.468916 6.458534 6.199282 7.431508 2.095598 7.544366 6.808705 7.303119 8.729956 8.093998 8.958518 0.000000 4.482810 5.651550 8.782004 3.119414 2.060616 3.144093 2.509598 4.223751 1.087944 2.803864 2.167789 2.642559 2.618239 3.515440 4.379470 3.481129 4.198739 3.352496 4.963551 5.428259 4.171906 6.321587 6.692933 7.061052 3.765104 0.000000 4.508957 6.905202 8.369076 3.774064 2.091918 2.423343 3.213184 4.006138 1.090124 4.201492 2.114788 4.265946 4.370393 4.894806 3.826905 5.076428 5.533990 2.820354 4.663050 4.737730 5.604883 6.024905 6.082322 6.614256 4.106597 1.771204 0.000000 5.403630 6.523325 8.296599 2.328016 4.369349 4.888121 4.107370 5.660819 4.206839 1.093537 3.775233 2.156074 3.188514 2.905346 5.245918 4.404037 4.198299 5.307211 5.523027 5.924376 4.794386 6.384116 6.731177 6.928006 4.954045 3.896505 5.261951 0.000000 5.631905 6.514568 8.966319 2.439378 2.816278 4.385821 2.362828 4.148656 2.959620 1.088330 3.120597 2.155992 2.599570 3.436669 5.178353 3.991931 4.581165 3.856956 5.770916 5.895104 4.787427 6.878268 6.978697 7.403794 3.319644 2.648175 4.038283 1.763976 0.000000 6.169123 4.872868 10.530916 4.257864 3.707651 5.499768 3.013972 5.275172 3.544692 2.699312 4.322746 2.151569 1.084822 3.391413 6.513721 2.146557 3.870750 4.992835 6.883991 7.523143 3.382115 8.119349 8.668211 8.921034 4.188861 2.607588 4.325269 3.391551 2.329158 0.000000 3.227139 4.866763 7.164003 2.986407 5.494761 4.431848 5.728396 7.401898 4.522323 2.756341 3.792195 2.153517 3.391705 1.083460 4.502756 3.872323 2.139621 6.592581 4.051952 5.603516 3.380606 4.847971 6.208709 5.870401 6.883092 4.070294 5.224348 2.911043 3.801971 4.290511 0.000000 6.615552 2.863388 11.654810 6.070320 5.696184 6.835261 5.234230 7.452496 5.114996 4.668010 5.896450 3.412955 2.158393 3.871484 7.804612 1.082421 3.401657 7.019872 7.833300 9.034246 2.148730 9.046212 10.108948 10.101762 6.431991 4.028397 5.537666 5.280890 4.666709 2.481096 4.954660 0.000000 4.018214 2.861305 8.730838 5.252025 6.990059 6.009293 7.147012 9.079544 5.834518 4.694835 5.517574 3.409358 3.868372 2.154329 6.224776 3.400327 1.082420 8.232375 5.512816 7.509399 2.150157 6.277635 8.097320 7.543210 8.434151 5.098188 6.266267 4.977703 5.544619 4.953098 2.472319 4.290139 0.000000 6.409392 9.484408 8.567757 4.342368 2.137815 3.430867 3.239775 2.148868 2.854911 5.127722 3.237128 5.936146 6.216082 6.811994 4.467892 7.282610 7.796974 1.079360 5.788594 4.551235 7.995675 6.892416 5.881494 6.917077 3.154208 3.853744 2.853342 5.933428 4.646520 5.840489 6.920704 7.735807 8.578879 0.000000 4.878594 10.084041 4.877612 3.843926 4.789527 2.636542 5.944937 5.490194 4.492605 5.614323 3.357926 6.473120 7.425683 6.694825 2.139340 8.435822 7.791735 4.480000 3.381156 1.083356 8.586300 3.868436 2.148646 3.383359 6.235488 5.430127 4.598776 6.090266 5.833415 7.555105 6.215757 9.251831 8.192382 3.797950 0.000000 2.840409 8.630948 2.865065 5.233880 7.758019 4.599350 8.709796 9.392288 6.647748 6.626849 5.289216 6.655244 7.841680 5.829839 3.412485 8.276537 6.385779 8.242748 2.147926 3.866308 7.614233 1.081179 3.403218 2.154448 9.589426 6.941216 6.768762 6.865401 7.506819 8.584263 4.960442 9.276010 6.079960 7.877890 4.949585 0.000000 5.619095 11.442873 2.869612 5.375309 7.162171 4.582938 8.235827 7.853096 6.731070 7.220200 5.377173 8.034177 9.194693 7.923616 3.411970 10.130865 8.981205 6.923319 3.864925 2.152650 10.021731 3.399906 1.081976 2.149977 8.551348 7.541081 6.867344 7.435241 7.676264 9.495759 7.165435 11.058995 9.133837 6.266210 2.484990 4.294904 0.000000 8.664187 9.286497 11.517831 5.485692 3.133673 6.380863 2.101853 2.152442 4.485339 4.859350 5.371788 5.703269 5.422394 7.064536 7.460930 6.588623 8.000036 3.136900 8.516049 7.787506 7.781821 9.680917 9.037645 9.900533 1.079208 4.606560 5.121541 5.348619 3.790699 4.484509 7.528565 6.720810 9.036338 4.166680 7.205503 10.522215 9.461462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906213 0.1093224 0.0756208 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= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465898856 -2653.77465898832 0.000000000243 -2653.77465899 2 2.646276656470e+03 -1.161178144324e+04 3.636122461564e+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 4.0619 305.23 0.0080 0.000 105 106 0.68148 -2653.62538592 2 Singlet-A 4.6910 264.30 0.0230 0.000 102 109 0.20820 102 110 0.13438 105 107 -0.10877 105 108 0.59940 105 110 0.16900 3 Singlet-A 4.7343 261.89 0.0520 0.000 104 106 0.67173 4 Singlet-A 4.8786 254.14 0.0044 0.000 105 107 0.67014 105 108 0.11522 5 Singlet-A 4.9888 248.53 0.0498 0.000 101 107 -0.23533 103 106 0.38080 103 107 -0.14358 104 108 -0.21983 104 109 -0.22854 104 110 0.28090 105 107 0.14478 105 110 0.20598 6 Singlet-A 5.0530 245.37 0.0030 0.000 102 106 -0.13838 103 106 0.44125 104 106 -0.13368 104 107 -0.22642 104 110 -0.13022 105 108 0.15976 105 109 0.11811 105 110 -0.33287 7 Singlet-A 5.0859 243.78 0.1396 0.000 102 106 0.44124 104 107 -0.18789 105 109 0.43537 105 110 0.19952 8 Singlet-A 5.1274 241.81 0.0130 0.000 101 107 -0.15252 103 106 -0.13602 104 107 0.23636 104 108 -0.13566 104 110 0.26052 105 108 0.15522 105 109 0.37441 105 110 -0.32683 9 Singlet-A 5.1523 240.64 0.0516 0.000 102 106 0.43807 103 107 -0.13622 104 108 -0.14498 104 109 -0.13268 105 109 -0.25040 105 110 -0.33703 10 Singlet-A 5.2078 238.07 0.0361 0.000 102 106 0.24774 103 106 0.25431 103 107 0.31028 104 107 0.43172 104 108 0.15873 PT50186.400S Sat Jul 24 08:05:41 2021 GINC-CIBELES2-318 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774659 RMSD=4.541e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.2234512181 -2.5441340526 0.3144102148 0 -5.8966229933 -0.4877615547 1.5296352378 0 3.8638024437 -4.3875519766 -2.7282749588 0 0.5010197821 0.977748702 -1.1310446942 0 0.9241496185 2.9818699755 1.5374252457 0 1.6654186306 -0.2532703654 0.9555522267 0 0.1297685296 4.0362475954 1.2107833925 0 2.2756847381 4.7080083576 1.4651459919 0 0.3950241509 1.6319057912 1.6733883741 0 -1.0443594623 1.9974379105 -1.1079952245 0 0.9010657688 0.6952674506 0.5888300405 0 -2.2406653802 1.3523766661 -0.4521260916 0 -2.9934577557 2.0841144764 0.4715959333 0 -2.6328851422 0.0442040351 -0.7541723763 0 2.1517136721 -1.2060446474 0.0403416595 0 -4.1184713711 1.5296589962 1.0803521974 0 -3.7516936303 -0.5225779874 -0.1544959249 0 2.198537786 3.4080760453 1.6818330842 0 1.4038028979 -2.3406025973 -0.3087755352 0 3.4457554583 -1.0856543114 -0.477425339 0 -4.4864806592 0.2277457623 0.7609331662 0 1.9215954629 -3.3166039592 -1.1532931656 0 3.9767035986 -2.0475737771 -1.3281850544 0 3.2068357895 -3.1581535149 -1.6587092573 0 0.9877779604 5.0435170302 1.1809088533 0 -0.6902211017 1.7069748477 1.6582059614 0 0.7050968252 1.2115876178 2.6302361374 0 -1.2194599939 2.1462241868 -2.17711944 0 -0.8297815786 2.9685385322 -0.6659741331 0 -2.6921275824 3.0944266154 0.7271503832 0 -2.0469155333 -0.5476036295 -1.4472005016 0 -4.6971499938 2.0985362904 1.7966940812 0 -4.0495367739 -1.5368289788 -0.3873400594 0 3.0102217121 2.7453712622 1.9406932124 0 4.0339623215 -0.2185522443 -0.2020947825 0 1.3279659151 -4.1828227113 -1.4106194887 0 4.9765136289 -1.9391630456 -1.7273070205 0 0.6731905238 6.0499734271 0.9511934526 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 CONF88 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 2675.6562516540 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 -0.0485854328 0.000000 6.155511 0.000000 5.418650 11.340373 0.000000 3.875288 7.082145 6.530383 0.000000 5.774900 7.652538 9.008115 3.363967 0.000000 3.037589 7.587426 5.957832 2.687958 3.369598 0.000000 6.650539 7.542262 10.020957 3.869936 1.359944 4.563259 0.000000 7.756510 9.684358 10.140814 4.878983 2.193496 5.024579 2.262945 0.000000 4.434934 6.640669 8.224411 2.881666 1.456318 2.383921 2.462767 3.611462 0.000000 4.829390 6.056218 8.214831 1.851619 3.441277 4.082501 3.303340 4.999094 3.153020 0.000000 3.439995 6.963709 6.753965 1.788240 2.475665 1.272181 3.484806 4.331235 1.519749 2.891287 0.000000 4.454158 4.547473 8.682866 2.849230 4.077943 4.451646 3.948087 5.944208 3.397471 1.509111 3.374294 0.000000 5.396140 4.020244 9.957091 4.000484 4.158077 5.234760 3.756563 5.969575 3.623618 2.510300 4.136418 1.398356 0.000000 3.694149 4.018799 8.108298 3.291641 5.151097 4.635414 5.237339 7.125342 4.193099 2.542386 3.836189 1.398708 2.407022 0.000000 2.739891 8.216426 4.551755 2.977564 4.613762 1.407790 5.739323 6.084526 3.715745 4.668604 2.340929 5.106960 6.122411 5.008668 0.000000 5.688026 2.726475 10.641227 5.151173 5.267434 6.053742 4.934323 7.150888 4.553437 3.802347 5.112099 2.430242 1.394152 2.789090 6.919604 0.000000 4.093294 2.727312 8.919537 4.614130 6.083360 5.536230 6.141061 8.143191 5.017791 3.819594 4.866606 2.426365 2.785993 1.390175 5.946033 2.423025 0.000000 6.569983 8.985118 9.110103 4.086605 1.351507 3.770565 2.212757 1.320125 2.531307 4.504378 3.199597 5.337247 5.493120 6.371217 4.897632 6.617767 7.363926 0.000000 1.754349 7.752999 4.011929 3.535901 5.653958 2.454368 6.678057 7.320512 4.552739 5.044883 3.205456 5.190452 6.286732 4.709621 1.403024 6.885065 5.468835 6.135261 0.000000 4.027064 9.574226 4.017912 3.654630 5.192579 2.432260 6.330853 6.221670 4.617152 5.483084 3.283904 6.187085 7.239582 6.188945 1.398971 8.153776 7.226660 5.139218 2.402688 0.000000 5.104520 1.758225 10.158877 5.386766 6.120707 6.173744 6.001401 8.142208 5.160749 4.298011 5.410532 2.789264 2.399779 2.401052 6.829395 1.390121 1.393165 7.460029 6.514302 8.135043 0.000000 2.711473 8.736418 2.720233 4.523273 6.921390 3.727850 7.928678 8.448432 5.899856 6.085884 4.491279 6.294079 7.481027 5.674295 2.435607 8.059643 6.402373 7.303147 1.390647 2.785139 7.569024 0.000000 4.537179 10.396284 2.729193 4.612138 6.544090 3.711741 7.632703 7.505601 5.947810 6.451486 4.545071 7.140225 8.300193 6.956413 2.431383 9.172214 7.964376 6.479676 2.782962 1.389600 9.009272 2.421672 0.000000 4.004633 10.008471 1.756985 4.970469 7.288746 4.201033 8.334371 8.514812 6.477177 6.704929 5.021639 7.174677 8.394237 6.721281 2.794778 9.118013 7.591446 7.435809 2.396172 2.397450 8.746777 1.390106 1.391161 0.000000 7.732422 8.838078 10.606521 4.702397 2.093213 5.344711 1.323505 1.360904 3.497568 4.318248 4.389231 5.168575 5.011130 6.468916 6.458534 6.199282 7.431508 2.095598 7.544366 6.808705 7.303119 8.729956 8.093998 8.958518 0.000000 4.482810 5.651550 8.782004 3.119414 2.060616 3.144093 2.509598 4.223751 1.087944 2.803864 2.167789 2.642559 2.618239 3.515440 4.379470 3.481129 4.198739 3.352496 4.963551 5.428259 4.171906 6.321587 6.692933 7.061052 3.765104 0.000000 4.508957 6.905202 8.369076 3.774064 2.091918 2.423343 3.213184 4.006138 1.090124 4.201492 2.114788 4.265946 4.370393 4.894806 3.826905 5.076428 5.533990 2.820354 4.663050 4.737730 5.604883 6.024905 6.082322 6.614256 4.106597 1.771204 0.000000 5.403630 6.523325 8.296599 2.328016 4.369349 4.888121 4.107370 5.660819 4.206839 1.093537 3.775233 2.156074 3.188514 2.905346 5.245918 4.404037 4.198299 5.307211 5.523027 5.924376 4.794386 6.384116 6.731177 6.928006 4.954045 3.896505 5.261951 0.000000 5.631905 6.514568 8.966319 2.439378 2.816278 4.385821 2.362828 4.148656 2.959620 1.088330 3.120597 2.155992 2.599570 3.436669 5.178353 3.991931 4.581165 3.856956 5.770916 5.895104 4.787427 6.878268 6.978697 7.403794 3.319644 2.648175 4.038283 1.763976 0.000000 6.169123 4.872868 10.530916 4.257864 3.707651 5.499768 3.013972 5.275172 3.544692 2.699312 4.322746 2.151569 1.084822 3.391413 6.513721 2.146557 3.870750 4.992835 6.883991 7.523143 3.382115 8.119349 8.668211 8.921034 4.188861 2.607588 4.325269 3.391551 2.329158 0.000000 3.227139 4.866763 7.164003 2.986407 5.494761 4.431848 5.728396 7.401898 4.522323 2.756341 3.792195 2.153517 3.391705 1.083460 4.502756 3.872323 2.139621 6.592581 4.051952 5.603516 3.380606 4.847971 6.208709 5.870401 6.883092 4.070294 5.224348 2.911043 3.801971 4.290511 0.000000 6.615552 2.863388 11.654810 6.070320 5.696184 6.835261 5.234230 7.452496 5.114996 4.668010 5.896450 3.412955 2.158393 3.871484 7.804612 1.082421 3.401657 7.019872 7.833300 9.034246 2.148730 9.046212 10.108948 10.101762 6.431991 4.028397 5.537666 5.280890 4.666709 2.481096 4.954660 0.000000 4.018214 2.861305 8.730838 5.252025 6.990059 6.009293 7.147012 9.079544 5.834518 4.694835 5.517574 3.409358 3.868372 2.154329 6.224776 3.400327 1.082420 8.232375 5.512816 7.509399 2.150157 6.277635 8.097320 7.543210 8.434151 5.098188 6.266267 4.977703 5.544619 4.953098 2.472319 4.290139 0.000000 6.409392 9.484408 8.567757 4.342368 2.137815 3.430867 3.239775 2.148868 2.854911 5.127722 3.237128 5.936146 6.216082 6.811994 4.467892 7.282610 7.796974 1.079360 5.788594 4.551235 7.995675 6.892416 5.881494 6.917077 3.154208 3.853744 2.853342 5.933428 4.646520 5.840489 6.920704 7.735807 8.578879 0.000000 4.878594 10.084041 4.877612 3.843926 4.789527 2.636542 5.944937 5.490194 4.492605 5.614323 3.357926 6.473120 7.425683 6.694825 2.139340 8.435822 7.791735 4.480000 3.381156 1.083356 8.586300 3.868436 2.148646 3.383359 6.235488 5.430127 4.598776 6.090266 5.833415 7.555105 6.215757 9.251831 8.192382 3.797950 0.000000 2.840409 8.630948 2.865065 5.233880 7.758019 4.599350 8.709796 9.392288 6.647748 6.626849 5.289216 6.655244 7.841680 5.829839 3.412485 8.276537 6.385779 8.242748 2.147926 3.866308 7.614233 1.081179 3.403218 2.154448 9.589426 6.941216 6.768762 6.865401 7.506819 8.584263 4.960442 9.276010 6.079960 7.877890 4.949585 0.000000 5.619095 11.442873 2.869612 5.375309 7.162171 4.582938 8.235827 7.853096 6.731070 7.220200 5.377173 8.034177 9.194693 7.923616 3.411970 10.130865 8.981205 6.923319 3.864925 2.152650 10.021731 3.399906 1.081976 2.149977 8.551348 7.541081 6.867344 7.435241 7.676264 9.495759 7.165435 11.058995 9.133837 6.266210 2.484990 4.294904 0.000000 8.664187 9.286497 11.517831 5.485692 3.133673 6.380863 2.101853 2.152442 4.485339 4.859350 5.371788 5.703269 5.422394 7.064536 7.460930 6.588623 8.000036 3.136900 8.516049 7.787506 7.781821 9.680917 9.037645 9.900533 1.079208 4.606560 5.121541 5.348619 3.790699 4.484509 7.528565 6.720810 9.036338 4.166680 7.205503 10.522215 9.461462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906213 0.1093224 0.0756208 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= 1.23D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.98D-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= 1226 1223 1223 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77851208100 -2653.85800608491 -0.079494003916 -2653.85764385028 0.000362234632 -2653.85863084066 -0.000986990384 -2653.85867219629 -0.000041355623 -2653.85868147340 -0.000009277115 -2653.85868372877 -0.000002255372 -2653.85868385573 -0.000000126951 -2653.85868388292 -0.000000027196 -2653.85868388402 -0.000000001095 -2653.85868388411 -0.000000000094 -2653.85868388406 0.000000000052 -2653.85868388424 -0.000000000182 -2653.85868388 13 2.645897473231e+03 -1.161199519535e+04 3.636631372015e+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. PT49006.600S Sat Jul 24 08:56:54 2021 GINC-CIBELES2-318 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8586839 RMSD=4.377e-09 Dipole=-0.1448984,0.4360113,-0.1883772 Quadrupole=-1.6141772,-2.7642067,4.3783839,-4.0732794,2.4642429,-1.7059693 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.2234512181 -2.5441340526 0.3144102148 0 -5.8966229933 -0.4877615547 1.5296352378 0 3.8638024437 -4.3875519766 -2.7282749588 0 0.5010197821 0.977748702 -1.1310446942 0 0.9241496185 2.9818699755 1.5374252457 0 1.6654186306 -0.2532703654 0.9555522267 0 0.1297685296 4.0362475954 1.2107833925 0 2.2756847381 4.7080083576 1.4651459919 0 0.3950241509 1.6319057912 1.6733883741 0 -1.0443594623 1.9974379105 -1.1079952245 0 0.9010657688 0.6952674506 0.5888300405 0 -2.2406653802 1.3523766661 -0.4521260916 0 -2.9934577557 2.0841144764 0.4715959333 0 -2.6328851422 0.0442040351 -0.7541723763 0 2.1517136721 -1.2060446474 0.0403416595 0 -4.1184713711 1.5296589962 1.0803521974 0 -3.7516936303 -0.5225779874 -0.1544959249 0 2.198537786 3.4080760453 1.6818330842 0 1.4038028979 -2.3406025973 -0.3087755352 0 3.4457554583 -1.0856543114 -0.477425339 0 -4.4864806592 0.2277457623 0.7609331662 0 1.9215954629 -3.3166039592 -1.1532931656 0 3.9767035986 -2.0475737771 -1.3281850544 0 3.2068357895 -3.1581535149 -1.6587092573 0 0.9877779604 5.0435170302 1.1809088533 0 -0.6902211017 1.7069748477 1.6582059614 0 0.7050968252 1.2115876178 2.6302361374 0 -1.2194599939 2.1462241868 -2.17711944 0 -0.8297815786 2.9685385322 -0.6659741331 0 -2.6921275824 3.0944266154 0.7271503832 0 -2.0469155333 -0.5476036295 -1.4472005016 0 -4.6971499938 2.0985362904 1.7966940812 0 -4.0495367739 -1.5368289788 -0.3873400594 0 3.0102217121 2.7453712622 1.9406932124 0 4.0339623215 -0.2185522443 -0.2020947825 0 1.3279659151 -4.1828227113 -1.4106194887 0 4.9765136289 -1.9391630456 -1.7273070205 0 0.6731905238 6.0499734271 0.9511934526