Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization imibenconazole_trans CONF10 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-2568324/Gau-31070.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568324/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF10/ #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 CONF10 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 1.7235 1.7274 1.7269 1.8193 1.7549 1.3376 1.434 1.3432 1.2571 1.3902 1.3088 1.3055 1.3514 1.5187 1.0929 1.0904 1.4992 1.0889 1.0916 1.3896 1.3917 1.3867 1.0816 1.3838 1.0835 1.3936 1.3919 1.3845 1.0811 1.3872 1.0812 1.0792 1.3835 1.3826 1.0822 1.3848 1.0805 1.3847 1.0807 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.5242 121.1337 109.7268 129.1244 124.7615 102.5905 102.7746 113.9206 109.9291 107.3647 109.3587 109.2039 106.8051 112.4377 108.4946 104.1994 111.9229 111.5244 107.8719 120.2339 111.2121 128.5377 120.8505 120.543 118.6038 121.0027 119.7299 119.2642 121.1028 119.8494 119.0449 120.4536 121.1019 118.1834 119.3383 120.2875 120.3734 119.2615 120.5073 120.2313 110.0328 123.3479 126.6169 119.004 119.6063 121.3815 121.1391 119.0126 119.8444 119.734 119.5757 120.6903 119.0659 120.0725 120.8616 119.4086 120.1658 120.4235 119.3233 119.901 120.7757 114.8748 121.7915 123.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 66.9619 -57.3753 -172.1113 15.286 -163.3677 178.5602 -0.1443 -112.8792 123.9901 8.1669 65.5487 -57.582 -173.4052 0.0222 179.4939 -178.5483 0.9234 -171.9895 6.4058 -112.2353 73.7409 0.2249 -179.8693 0.1069 -179.3433 -0.2141 179.8817 -149.1107 32.3765 -25.6699 155.8173 90.8737 -87.6392 -114.0021 65.3815 8.4193 -172.1971 129.3729 -51.2435 179.2477 -0.0938 -0.1476 -179.4891 -179.3282 0.048 0.0691 179.4453 -0.0066 -179.6897 179.3379 -0.3452 0.1618 -179.8871 -179.2193 0.7318 4.2736 -176.771 178.4688 -2.5757 175.6172 -3.6614 1.4614 -177.8173 -179.6817 0.2437 0.0011 179.9265 179.6053 -0.3202 -0.3459 179.7286 -179.1071 0.8617 1.9436 -178.0876 0.2499 179.7211 179.5226 -1.0062 179.8138 -0.1564 -0.1548 179.8751 179.1067 -0.9233 -0.3631 179.6069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2778.3726875698 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= 1.08D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Berny optimization. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00242 0.00407 0.00656 0.01370 0.01639 0.01705 0.01988 0.02199 0.02230 0.02249 0.02254 0.02258 0.02265 0.02272 0.02277 0.02279 0.02283 0.02287 0.02291 0.02297 0.02306 0.02324 0.02432 0.02442 0.02597 0.02639 0.03271 0.04117 0.04802 0.06369 0.06569 0.06750 0.07353 0.10399 0.10967 0.11809 0.13396 0.14112 0.15837 0.15975 0.15994 0.15999 0.16000 0.16002 0.16003 0.16015 0.16031 0.18440 0.21948 0.22239 0.22580 0.22745 0.23074 0.23679 0.23688 0.24046 0.24454 0.24627 0.24852 0.24948 0.24999 0.25008 0.25165 0.25721 0.26083 0.29024 0.30077 0.30503 0.32402 0.32808 0.33074 0.34306 0.34554 0.34659 0.34788 0.34980 0.35577 0.35736 0.35784 0.35849 0.35860 0.35911 0.35931 0.36112 0.36419 0.40671 0.43147 0.43308 0.43369 0.43423 0.45753 0.45987 0.47349 0.47385 0.47701 0.47982 0.48114 0.48203 0.48437 0.48611 0.50598 0.53377 0.54815 0.59409 0.60723 0.69516 0.83701 -3.24237727e-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 3.31352 3.32391 3.32080 3.49623 3.35501 2.57102 2.74061 2.55859 2.39160 2.64845 2.49617 2.49104 2.57726 2.89417 2.06555 2.06131 2.84468 2.05771 2.06335 2.64075 2.64379 2.63271 2.04546 2.62811 2.05033 2.64940 2.64568 2.62762 2.04544 2.63225 2.04543 2.03893 2.62595 2.62398 2.04698 2.62782 2.04281 2.62793 2.04440 2.03885 1.75892 2.10965 1.91179 2.26163 2.17107 1.78792 1.79620 1.98316 1.91563 1.86247 1.91285 1.90921 1.87709 1.97889 1.87033 1.80375 1.95271 1.94974 1.90048 2.10180 1.94700 2.23432 2.10636 2.10542 2.07138 2.11108 2.08662 2.08539 2.11372 2.08945 2.07997 2.10639 2.11231 2.05980 2.07951 2.10617 2.09749 2.07722 2.10992 2.09605 1.92268 2.14828 2.21194 2.08473 2.07810 2.12013 2.11725 2.07094 2.09499 2.08604 2.08371 2.11344 2.07464 2.09760 2.11094 2.07937 2.10451 2.09923 2.07890 2.08988 2.11440 2.00618 2.12414 2.15286 1.21930 -0.94406 -2.94996 0.22685 -2.90371 3.12503 -0.00178 -2.07555 2.05909 0.03007 1.04797 -1.10058 -3.12960 0.00165 3.11891 -3.12348 -0.00622 -3.00538 0.12319 -2.03528 1.21231 0.00139 -3.13800 -0.00074 -3.11689 -0.00045 3.13890 -2.51978 0.63389 -0.36971 2.78396 1.68431 -1.44521 -1.90558 1.22792 0.21218 -2.93751 2.34801 -0.80168 3.13088 0.00508 -0.00277 -3.12857 -3.13042 0.00156 0.00323 3.13521 -0.00231 -3.13841 3.12350 -0.01260 0.00139 -3.14004 -3.13064 0.01112 0.08144 -3.08311 3.12015 -0.04440 3.06613 -0.07112 0.02779 -3.10947 -3.13463 0.00710 0.00150 -3.13996 3.13509 -0.00664 -0.00667 3.13479 -3.13391 0.01165 0.03055 -3.10707 0.00205 3.13057 3.13925 -0.01543 -3.13828 0.00079 -0.00068 3.13838 3.12222 -0.01683 -0.00633 3.13781 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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3.31352 3.32391 3.32081 3.49624 3.35499 2.57104 2.74061 2.55858 2.39161 2.64849 2.49617 2.49104 2.57726 2.89415 2.06555 2.06131 2.84468 2.05770 2.06335 2.64074 2.64379 2.63271 2.04546 2.62811 2.05033 2.64939 2.64568 2.62762 2.04544 2.63225 2.04543 2.03893 2.62595 2.62397 2.04698 2.62782 2.04281 2.62793 2.04440 2.03885 1.75889 2.10964 1.91180 2.26163 2.17103 1.78790 1.79619 1.98318 1.91564 1.86246 1.91288 1.90915 1.87711 1.97889 1.87033 1.80373 1.95270 1.94975 1.90050 2.10178 1.94700 2.23434 2.10635 2.10542 2.07139 2.11108 2.08662 2.08539 2.11372 2.08945 2.07998 2.10640 2.11229 2.05981 2.07951 2.10618 2.09749 2.07722 2.10992 2.09605 1.92268 2.14827 2.21194 2.08474 2.07810 2.12013 2.11725 2.07093 2.09499 2.08604 2.08371 2.11344 2.07464 2.09760 2.11094 2.07936 2.10451 2.09924 2.07890 2.08988 2.11441 2.00620 2.12413 2.15285 1.21918 -0.94416 -2.95008 0.22697 -2.90359 3.12494 -0.00182 -2.07556 2.05903 0.02998 1.04789 -1.10070 -3.12975 0.00171 3.11895 -3.12336 -0.00612 -3.00542 0.12315 -2.03526 1.21237 0.00141 -3.13799 -0.00078 -3.11692 -0.00043 3.13892 -2.51972 0.63395 -0.36961 2.78405 1.68441 -1.44511 -1.90566 1.22783 0.21208 -2.93761 2.34794 -0.80175 3.13091 0.00514 -0.00274 -3.12850 -3.13044 0.00154 0.00321 3.13519 -0.00232 -3.13841 3.12345 -0.01264 0.00139 -3.14004 -3.13064 0.01112 0.08149 -3.08304 3.12016 -0.04437 3.06608 -0.07116 0.02777 -3.10947 -3.13463 0.00709 0.00149 -3.13998 3.13509 -0.00663 -0.00666 3.13480 -3.13391 0.01165 0.03054 -3.10709 0.00205 3.13059 3.13923 -0.01542 -3.13827 0.00078 -0.00067 3.13838 3.12223 -0.01681 -0.00635 3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000709 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.967505e-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 1.7534 1.7589 1.7573 1.8501 1.7754 1.3605 1.4503 1.3539 1.2656 1.4015 1.3209 1.3182 1.3638 1.5315 1.093 1.0908 1.5053 1.0889 1.0919 1.3974 1.399 1.3932 1.0824 1.3907 1.085 1.402 1.4 1.3905 1.0824 1.3929 1.0824 1.079 1.3896 1.3885 1.0832 1.3906 1.081 1.3906 1.0819 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.7789 120.8743 109.5375 129.5817 124.3934 102.4405 102.9145 113.627 109.7575 106.7116 109.5985 109.3898 107.5494 113.3819 107.1623 103.3471 111.8822 111.7121 108.8893 120.4244 111.5547 128.0173 120.6853 120.6317 118.6814 120.9557 119.5543 119.4838 121.1073 119.7166 119.1738 120.6874 121.0262 118.0177 119.1471 120.6747 120.1774 119.0159 120.8894 120.0947 110.1615 123.0871 126.7347 119.4462 119.0662 121.4748 121.3097 118.656 120.0339 119.5212 119.3876 121.0911 118.8679 120.1838 120.9479 119.139 120.5794 120.2772 119.1123 119.7412 121.1464 114.9459 121.704 123.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 69.8609 -54.0908 -169.0205 12.9978 -166.3701 179.0512 -0.1019 -118.9201 117.9771 1.7228 60.0442 -63.0586 -179.3129 0.0947 178.7002 -178.962 -0.3565 -172.1956 7.0582 -116.613 69.4603 0.0797 -179.7941 -0.0424 -178.5845 -0.0257 179.8458 -144.3725 36.3193 -21.1827 159.5091 96.5036 -82.8046 -109.1816 70.3545 12.1568 -168.3071 134.5311 -45.9328 179.3864 0.2913 -0.1586 -179.2537 -179.36 0.0892 0.1853 179.6345 -0.1322 -179.8178 178.9635 -0.722 0.0794 -179.9109 -179.3727 0.6369 4.666 -176.6494 178.7713 -2.544 175.6765 -4.0749 1.5921 -178.1593 -179.6013 0.4067 0.0858 -179.9062 179.6275 -0.3804 -0.382 179.61 -179.5599 0.6674 1.7506 -178.0222 0.1177 179.3682 179.8657 -0.8839 -179.8101 0.0451 -0.0391 179.816 178.8901 -0.9642 -0.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526964195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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4.560925 7.931171 9.097673 7.772998 9.577100 8.841863 10.461578 4.166748 5.096464 4.511837 4.724987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223827 0.1114374 0.0887378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.6320405893 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 -0.0494579606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.2540851849 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 -0.0535276554 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2759.5667267891 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 -0.0518427885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.7662955055 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 -0.0505502713 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.3272264589 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 -0.0514832277 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.9119032999 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 -0.0518263810 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.9844691714 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 -0.0515864420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.3787809364 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 -0.0515235648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.2409547665 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 -0.0514202857 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.1979543269 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 -0.0512681556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.0203862898 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 -0.0511880912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.0705080385 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 -0.0511199982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.3268706158 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 -0.0511011224 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.7027780436 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 -0.0510954249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.8905030725 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 -0.0511038901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.0301283960 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 -0.0511100621 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.0927204103 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 -0.0511115977 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= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.48D-07 NBFU= 658 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= 675 673 674 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13951988591 -2653.28959401638 -0.150074130470 -2653.68067434806 -0.391080331682 -2653.72034253750 -0.039668189444 -2653.76766190231 -0.047319364807 -2653.76967017958 -0.002008277271 -2653.77007894974 -0.000408770159 -2653.77010309321 -0.000024143469 -2653.77010578576 -0.000002692555 -2653.77010643179 -0.000000646026 -2653.77010649510 -0.000000063312 -2653.77010649772 -0.000000002623 -2653.77010649843 -0.000000000706 -2653.77010649829 0.000000000135 -2653.77010649813 0.000000000166 -2653.77010649833 -0.000000000204 -2653.77010650 16 2.647040463797e+03 -1.181835418367e+04 3.739223622225e+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. -1.27469197e+00 -1.16688158e+00 -1.05533234e-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 0.003339285 0.009446173 -0.010968479 -0.005561542 -0.011995166 0.006090526 0.009198874 -0.011085905 0.001215933 -0.001904526 0.012310223 0.003149791 -0.008119140 0.007673364 -0.002162969 -0.003203183 -0.003169357 -0.006554726 -0.005079460 -0.011754419 0.014106247 0.014143429 0.000369083 -0.005764237 -0.005781550 0.003381213 0.004728982 -0.003854463 -0.000465908 -0.006917006 -0.000066973 0.002916707 0.003692828 -0.000433971 0.001274283 -0.002251757 0.003123583 -0.001087143 -0.004245134 -0.002168923 0.004054408 0.002085316 -0.000263734 -0.001459908 0.000718587 0.002187640 -0.004053282 -0.002915359 -0.003483039 0.001670065 0.003989704 -0.002770758 0.013523118 -0.009906088 0.000049433 -0.004802490 0.002815669 -0.004194380 -0.001757723 0.003442896 0.002582195 0.005037538 -0.002441499 0.004172332 -0.000563893 -0.003471307 -0.002616560 -0.003045635 0.003938642 -0.003972151 0.005005172 -0.000551163 0.013832313 -0.010330745 0.005450332 0.000411081 0.000706008 -0.000128990 0.000087508 -0.000915940 0.000382289 0.000978961 -0.000451185 0.000326187 -0.000555087 0.000874110 0.000563257 0.000938503 0.000261508 -0.000367488 -0.000116323 0.001036152 0.000162945 -0.000055883 -0.001225435 0.000030515 -0.000779932 -0.000445925 0.000804103 -0.000621408 -0.000278893 -0.000018117 -0.000540442 0.000759794 0.000415622 0.000479806 0.000011228 -0.000279967 0.000328478 -0.000936528 0.000638886 0.000290008 -0.000484667 0.000195027 0.014143429 0.004872282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77444538205 -2653.77444995286 -0.000004570806 -2653.77444991353 0.000000039321 -2653.77445000112 -0.000000087590 -2653.77445000602 -0.000000004899 -2653.77445000612 -0.000000000097 -2653.77445000634 -0.000000000217 -2653.77445000670 -0.000000000366 -2653.77445000635 0.000000000355 -2653.77445000674 -0.000000000393 -2653.77445001 10 2.646276194898e+03 -1.173309422761e+04 3.697001973894e+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) PT199156.700S Sat Jul 24 06:16:20 2021 -1.24670072e+00 -1.13418578e+00 -1.64042279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.77445 4.715E-9 3.769E-6 -8.2997186,4.7335544,3.5661642,-8.5685574,0.7029438,0.9628536 C01 [X(C17H13Cl3N4S1)] -1.2916878 1.0716334 0.2251544 0.000001131 0.000000403 0.000000531 -0.000000458 0.000001312 -0.000000001 -0.000000143 -0.000001303 -0.000000360 0.000001799 0.000001294 -0.000002405 -0.000003827 0.000003067 -0.000003719 -0.000017779 0.000006654 -0.000009368 0.000000479 -0.000001879 0.000009666 0.000001735 -0.000001659 -0.000004798 0.000004692 0.000007645 -0.000007526 0.000003454 -0.000000593 0.000000305 0.000002369 -0.000004109 0.000011817 -0.000001198 -0.000003339 -0.000000567 -0.000002021 0.000001632 0.000000478 0.000001588 0.000001799 0.000000330 0.000017911 -0.000011571 0.000001191 0.000000996 0.000003131 -0.000001483 0.000000835 0.000001342 -0.000001266 0.000000830 -0.000000080 0.000001806 -0.000004630 0.000002481 0.000003488 -0.000001006 0.000000660 -0.000001211 -0.000000964 0.000001149 0.000000685 -0.000002098 -0.000003052 0.000002343 -0.000001806 0.000000125 0.000002325 -0.000000574 0.000002148 -0.000003985 -0.000001572 -0.000000994 -0.000001225 0.000001991 -0.000002499 -0.000000383 -0.000003554 -0.000004657 -0.000002225 0.000000403 -0.000001568 0.000001226 -0.000000104 0.000001590 0.000001983 0.000001855 0.000000223 0.000001421 0.000000659 0.000000490 0.000000469 -0.000000889 0.000000208 0.000000350 -0.000000060 0.000000721 0.000000574 0.000000271 0.000000762 0.000001249 0.000000514 0.000001067 0.000000211 0.000000093 -0.000001495 -0.000000687 -0.000000977 -0.000000436 -0.000000455 0.000000056 -0.000000665 -0.000000781 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-CIBELES2-315 PAULAPLA Optimization imibenconazole_trans CONF10 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 CONF10 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/CONF10/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 1.7534 1.7589 1.7573 1.8501 1.7754 1.3605 1.4503 1.3539 1.2656 1.4015 1.3209 1.3182 1.3638 1.5315 1.093 1.0908 1.5053 1.0889 1.0919 1.3974 1.399 1.3932 1.0824 1.3907 1.085 1.402 1.4 1.3905 1.0824 1.3929 1.0824 1.079 1.3896 1.3885 1.0832 1.3906 1.081 1.3906 1.0819 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.7789 120.8743 109.5375 129.5817 124.3934 102.4405 102.9145 113.627 109.7575 106.7116 109.5985 109.3898 107.5494 113.3819 107.1623 103.3471 111.8822 111.7121 108.8893 120.4244 111.5547 128.0173 120.6853 120.6317 118.6814 120.9557 119.5543 119.4838 121.1073 119.7166 119.1738 120.6874 121.0262 118.0177 119.1471 120.6747 120.1774 119.0159 120.8894 120.0947 110.1615 123.0871 126.7347 119.4462 119.0662 121.4748 121.3097 118.656 120.0339 119.5212 119.3876 121.0911 118.8679 120.1838 120.9479 119.139 120.5794 120.2772 119.1123 119.7412 121.1464 114.9459 121.704 123.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 69.8609 -54.0908 -169.0205 12.9978 -166.3701 179.0512 -0.1019 -118.9201 117.9771 1.7228 60.0442 -63.0586 -179.3129 0.0947 178.7002 -178.962 -0.3565 -172.1956 7.0582 -116.613 69.4603 0.0797 -179.7941 -0.0424 -178.5845 -0.0257 179.8458 -144.3725 36.3193 -21.1827 159.5091 96.5036 -82.8046 -109.1816 70.3545 12.1568 -168.3071 134.5311 -45.9328 179.3864 0.2913 -0.1586 -179.2537 -179.36 0.0892 0.1853 179.6345 -0.1322 -179.8178 178.9635 -0.722 0.0794 -179.9109 -179.3727 0.6369 4.666 -176.6494 178.7713 -2.544 175.6765 -4.0749 1.5921 -178.1593 -179.6013 0.4067 0.0858 -179.9062 179.6275 -0.3804 -0.382 179.61 -179.5599 0.6674 1.7506 -178.0222 0.1177 179.3682 179.8657 -0.8839 -179.8101 0.0451 -0.0391 179.816 178.8901 -0.9642 -0.3627 179.7831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00263 0.00381 0.00710 0.00723 0.01395 0.01468 0.01610 0.01713 0.01720 0.01739 0.01787 0.02017 0.02181 0.02226 0.02238 0.02330 0.02421 0.02532 0.02594 0.02609 0.02679 0.02836 0.02878 0.02951 0.02964 0.03663 0.03727 0.04749 0.05038 0.05094 0.05753 0.07176 0.07304 0.08675 0.08796 0.09063 0.10837 0.11248 0.11302 0.11564 0.11581 0.11592 0.11878 0.12126 0.12440 0.12686 0.12794 0.14319 0.15825 0.15968 0.16089 0.16400 0.17232 0.17812 0.18116 0.18426 0.18878 0.19021 0.19351 0.19664 0.20124 0.20759 0.21306 0.21660 0.23288 0.24805 0.25262 0.25484 0.25663 0.25765 0.26838 0.29270 0.31210 0.31540 0.32357 0.33391 0.33656 0.34532 0.34604 0.35387 0.35695 0.35952 0.36083 0.36173 0.36209 0.36472 0.36612 0.37046 0.37126 0.37459 0.41165 0.41237 0.41859 0.41899 0.43996 0.45701 0.46150 0.46211 0.46391 0.46637 0.50373 0.50842 0.50933 0.51652 0.56648 0.60318 0.79931 Angle between quadratic step and forces= 66.96 degrees. 1 2 0.00019106 0.00000001 0.00000000 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 3.31352 3.32391 3.32080 3.49623 3.35501 2.57102 2.74061 2.55859 2.39160 2.64845 2.49617 2.49104 2.57726 2.89417 2.06555 2.06131 2.84468 2.05771 2.06335 2.64075 2.64379 2.63271 2.04546 2.62811 2.05033 2.64940 2.64568 2.62762 2.04544 2.63225 2.04543 2.03893 2.62595 2.62398 2.04698 2.62782 2.04281 2.62793 2.04440 2.03885 1.75892 2.10965 1.91179 2.26163 2.17107 1.78792 1.79620 1.98316 1.91563 1.86247 1.91285 1.90921 1.87709 1.97889 1.87033 1.80375 1.95271 1.94974 1.90048 2.10180 1.94700 2.23432 2.10636 2.10542 2.07138 2.11108 2.08662 2.08539 2.11372 2.08945 2.07997 2.10639 2.11231 2.05980 2.07951 2.10617 2.09749 2.07722 2.10992 2.09605 1.92268 2.14828 2.21194 2.08473 2.07810 2.12013 2.11725 2.07094 2.09499 2.08604 2.08371 2.11344 2.07464 2.09760 2.11094 2.07937 2.10451 2.09923 2.07890 2.08988 2.11440 2.00618 2.12414 2.15286 1.21930 -0.94406 -2.94996 0.22685 -2.90371 3.12503 -0.00178 -2.07555 2.05909 0.03007 1.04797 -1.10058 -3.12960 0.00165 3.11891 -3.12348 -0.00622 -3.00538 0.12319 -2.03528 1.21231 0.00139 -3.13800 -0.00074 -3.11689 -0.00045 3.13890 -2.51978 0.63389 -0.36971 2.78396 1.68431 -1.44521 -1.90558 1.22792 0.21218 -2.93751 2.34801 -0.80168 3.13088 0.00508 -0.00277 -3.12857 -3.13042 0.00156 0.00323 3.13521 -0.00231 -3.13841 3.12350 -0.01260 0.00139 -3.14004 -3.13064 0.01112 0.08144 -3.08311 3.12015 -0.04440 3.06613 -0.07112 0.02779 -3.10947 -3.13463 0.00710 0.00150 -3.13996 3.13509 -0.00664 -0.00667 3.13479 -3.13391 0.01165 0.03055 -3.10707 0.00205 3.13057 3.13925 -0.01543 -3.13828 0.00079 -0.00068 3.13838 3.12222 -0.01683 -0.00633 3.13781 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00012 -0.00011 -0.00013 0.00009 0.00010 -0.00010 -0.00003 -0.00000 -0.00006 -0.00008 -0.00008 -0.00014 -0.00017 0.00003 0.00005 0.00011 0.00013 -0.00003 -0.00003 0.00000 0.00007 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 0.00006 0.00004 0.00004 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 0.00003 0.00007 0.00003 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 -0.00005 -0.00004 0.00001 -0.00000 0.00001 0.00000 0.00011 0.00013 0.00004 0.00006 -0.00011 -0.00010 -0.00004 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 3.31351 3.32391 3.32081 3.49621 3.35500 2.57104 2.74060 2.55858 2.39160 2.64850 2.49617 2.49104 2.57726 2.89414 2.06554 2.06132 2.84469 2.05770 2.06335 2.64074 2.64378 2.63270 2.04546 2.62811 2.05033 2.64938 2.64567 2.62762 2.04544 2.63225 2.04543 2.03893 2.62595 2.62397 2.04698 2.62782 2.04281 2.62794 2.04440 2.03885 1.75889 2.10965 1.91179 2.26163 2.17104 1.78791 1.79619 1.98319 1.91564 1.86247 1.91288 1.90913 1.87711 1.97890 1.87035 1.80374 1.95269 1.94974 1.90050 2.10177 1.94700 2.23436 2.10635 2.10542 2.07139 2.11107 2.08662 2.08539 2.11372 2.08945 2.07998 2.10639 2.11228 2.05981 2.07951 2.10618 2.09749 2.07722 2.10992 2.09604 1.92269 2.14827 2.21194 2.08474 2.07810 2.12013 2.11725 2.07093 2.09499 2.08604 2.08371 2.11344 2.07464 2.09761 2.11094 2.07936 2.10451 2.09924 2.07890 2.08988 2.11441 2.00619 2.12414 2.15285 1.21918 -0.94417 -2.95010 0.22695 -2.90361 3.12493 -0.00181 -2.07555 2.05903 0.02999 1.04788 -1.10072 -3.12977 0.00169 3.11896 -3.12337 -0.00609 -3.00541 0.12316 -2.03528 1.21238 0.00141 -3.13799 -0.00076 -3.11693 -0.00045 3.13891 -2.51977 0.63390 -0.36966 2.78402 1.68434 -1.44517 -1.90567 1.22782 0.21209 -2.93760 2.34793 -0.80176 3.13091 0.00515 -0.00274 -3.12850 -3.13045 0.00153 0.00321 3.13518 -0.00232 -3.13841 3.12345 -0.01264 0.00139 -3.14004 -3.13064 0.01112 0.08154 -3.08298 3.12019 -0.04434 3.06603 -0.07122 0.02775 -3.10950 -3.13464 0.00709 0.00148 -3.13998 3.13510 -0.00662 -0.00666 3.13481 -3.13392 0.01163 0.03052 -3.10711 0.00204 3.13059 3.13923 -0.01541 -3.13829 0.00077 -0.00069 3.13837 3.12226 -0.01679 -0.00633 3.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000785 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.534634e-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 1.7534 1.7589 1.7573 1.8501 1.7754 1.3605 1.4503 1.3539 1.2656 1.4015 1.3209 1.3182 1.3638 1.5315 1.093 1.0908 1.5053 1.0889 1.0919 1.3974 1.399 1.3932 1.0824 1.3907 1.085 1.402 1.4 1.3905 1.0824 1.3929 1.0824 1.079 1.3896 1.3885 1.0832 1.3906 1.081 1.3906 1.0819 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.7789 120.8743 109.5375 129.5817 124.3934 102.4405 102.9145 113.627 109.7575 106.7116 109.5985 109.3898 107.5494 113.3819 107.1623 103.3471 111.8822 111.7121 108.8893 120.4244 111.5547 128.0173 120.6853 120.6317 118.6814 120.9557 119.5543 119.4838 121.1073 119.7166 119.1738 120.6874 121.0262 118.0177 119.1471 120.6747 120.1774 119.0159 120.8894 120.0947 110.1615 123.0871 126.7347 119.4462 119.0662 121.4748 121.3097 118.656 120.0339 119.5212 119.3876 121.0911 118.8679 120.1838 120.9479 119.139 120.5794 120.2772 119.1123 119.7412 121.1464 114.9459 121.704 123.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 69.8609 -54.0908 -169.0205 12.9978 -166.3701 179.0512 -0.1019 -118.9201 117.9771 1.7228 60.0442 -63.0586 -179.3129 0.0947 178.7002 -178.962 -0.3565 -172.1956 7.0582 -116.613 69.4603 0.0797 -179.7941 -0.0424 -178.5845 -0.0257 179.8458 -144.3725 36.3193 -21.1827 159.5091 96.5036 -82.8046 -109.1816 70.3545 12.1568 -168.3071 134.5311 -45.9328 179.3864 0.2913 -0.1586 -179.2537 -179.36 0.0892 0.1853 179.6345 -0.1322 -179.8178 178.9635 -0.722 0.0794 -179.9109 -179.3727 0.6369 4.666 -176.6494 178.7713 -2.544 175.6765 -4.0749 1.5921 -178.1593 -179.6013 0.4067 0.0858 -179.9062 179.6275 -0.3804 -0.382 179.61 -179.5599 0.6674 1.7506 -178.0222 0.1177 179.3682 179.8657 -0.8839 -179.8101 0.0451 -0.0391 179.816 178.8901 -0.9642 -0.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2736.0927204103 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 -0.0511115977 0.000000 9.022259 0.000000 5.423618 9.074332 0.000000 5.029423 6.983673 8.501734 0.000000 4.058316 8.711655 5.983288 3.962836 0.000000 2.998615 6.591375 5.950162 2.651297 2.998294 0.000000 4.738597 8.888129 5.250413 5.112496 1.360526 3.831335 0.000000 3.893109 10.504274 5.619509 5.792163 2.191151 4.442588 2.263723 0.000000 4.558429 7.744957 6.789455 2.737794 1.450271 2.516909 2.445274 3.607250 0.000000 5.087345 6.053432 8.633340 1.850124 5.271701 2.873889 6.319139 6.932931 4.191465 0.000000 3.833331 6.926358 6.784251 1.775393 2.495845 1.265578 3.542192 4.338261 1.531530 2.793490 0.000000 5.734561 4.548175 8.351750 2.810617 5.747836 3.196382 6.554286 7.540153 4.624108 1.505342 3.319263 0.000000 5.357329 4.020731 7.401288 3.793110 5.895215 3.100448 6.516588 7.499381 5.009682 2.523068 3.690420 1.397423 0.000000 7.052550 4.018005 9.283156 3.416892 6.500670 4.324070 7.229629 8.470543 5.220985 2.523778 4.179524 1.399032 2.405552 0.000000 2.730789 6.832485 4.550450 3.991127 2.927812 1.401499 3.306886 3.965002 3.004454 4.198681 2.360025 4.251924 3.765714 5.330599 0.000000 6.411957 2.727187 7.495078 4.953550 6.745583 4.169533 7.150400 8.380041 5.878386 3.808384 4.749280 2.428278 1.393170 2.785679 4.530364 0.000000 7.892547 2.727395 9.370684 4.668276 7.283390 5.150702 7.809569 9.264325 6.059698 3.807990 5.140317 2.429381 2.788449 1.390737 5.904168 2.423641 0.000000 3.496303 9.740108 6.170236 4.517480 1.353946 3.489878 2.217266 1.318204 2.537472 5.741926 3.187718 6.453093 6.575866 7.364128 3.395439 7.560114 8.258579 0.000000 1.753438 7.946197 4.010010 4.989319 3.451414 2.436268 3.748167 3.659413 3.968544 5.114925 3.419361 5.346003 4.757327 6.544780 1.402003 5.547978 7.150105 3.403868 0.000000 4.021036 6.204537 4.016758 4.715225 3.387765 2.438645 3.277165 4.557163 3.407852 4.937237 3.115297 4.596849 3.963875 5.429011 1.400033 4.315139 5.699509 4.186532 2.402037 0.000000 7.599220 1.758936 8.521326 5.298850 7.380042 5.070502 7.759963 9.209065 6.339904 4.294544 5.366926 2.789254 2.400282 2.398683 5.544526 1.390475 1.392929 8.332363 6.700354 5.187376 0.000000 2.715320 8.476363 2.720222 6.304144 4.220856 3.713563 4.089049 3.972158 4.968250 6.419752 4.656124 6.486016 5.722789 7.629201 2.435362 6.278590 8.065878 4.153475 1.389591 2.786179 7.446903 0.000000 4.534262 6.841749 2.728842 6.087406 4.179684 3.712069 3.673316 4.831456 4.536585 6.271869 4.437040 5.869701 5.064034 6.680327 2.430766 5.196680 6.791992 4.831733 2.780872 1.388548 6.096293 2.422402 0.000000 4.006120 7.967338 1.757294 6.754677 4.524904 4.192900 4.042469 4.548013 5.190818 6.899583 5.051827 6.693821 5.838536 7.672748 2.793302 6.112594 7.894928 4.799042 2.393852 2.396339 7.168661 1.390585 1.390640 0.000000 4.590015 9.975402 5.000709 6.019720 2.090490 4.544481 1.320914 1.363825 3.483220 7.171825 4.429399 7.530686 7.408838 8.335079 3.854473 8.100001 8.960135 2.097924 3.811246 4.011995 8.838377 3.897525 4.111411 4.038380 0.000000 5.241304 8.379206 7.829193 2.668468 2.090397 3.338804 3.144650 4.038772 1.093044 4.408883 2.159480 5.033430 5.662064 5.492803 4.025338 6.591974 6.444753 2.893102 4.910108 4.495223 6.928011 5.956496 5.624604 6.250493 4.074798 0.000000 5.311290 7.203087 6.690695 3.263725 2.050102 2.990230 2.465390 4.206921 1.090798 4.588543 2.155150 4.690434 5.010074 5.075763 3.270864 5.647810 5.705787 3.355563 4.408745 3.211245 5.955753 5.241527 4.282433 5.173378 3.727080 1.761704 0.000000 4.243731 6.540486 8.177242 2.407814 5.210702 2.588397 6.275412 6.596806 4.379099 1.088891 2.874562 2.161842 2.641601 3.426048 3.830694 4.029774 4.585436 5.470429 4.497341 4.784419 4.809576 5.815989 6.035600 6.461857 6.964138 4.710127 4.922613 0.000000 5.916419 6.542033 9.712636 2.355385 6.128798 3.918157 7.244549 7.772635 4.998590 1.091877 3.705909 2.162028 3.325684 2.766766 5.266587 4.511256 4.112519 6.532718 6.124108 6.025273 4.810606 7.450969 7.363433 7.978467 8.089475 5.022986 5.424440 1.774174 0.000000 4.450196 4.871071 6.781626 3.959567 5.632112 2.680437 6.269814 6.985929 4.967541 2.722518 3.574806 2.148620 1.082412 3.388004 3.204103 2.144045 3.870796 6.134134 3.960379 3.645595 3.380395 4.929199 4.664375 5.214401 7.004105 5.698705 5.126661 2.394560 3.607800 0.000000 7.573004 4.867965 10.101362 3.298637 6.721561 4.839734 7.541537 8.748820 5.347846 2.726816 4.437509 2.153929 3.391259 1.084990 5.974386 3.870635 2.140665 7.569385 7.193732 6.154757 3.380008 8.350617 7.460602 8.451905 8.668965 5.401961 5.247581 3.772739 2.637194 4.288082 0.000000 6.483131 2.863750 6.981694 5.810248 7.141049 4.593923 7.409945 8.595826 6.450598 4.678489 5.362558 3.410547 2.156648 3.868059 4.656844 1.082400 3.402023 7.908428 5.508356 4.314238 2.148982 6.030491 4.936290 5.764812 8.267160 7.268925 6.203628 4.714351 5.432394 2.478164 4.952999 0.000000 8.919941 2.861600 10.237059 5.378839 8.026013 6.109574 8.510973 10.079113 6.745192 4.679350 5.970225 3.412868 3.870810 2.156697 6.863113 3.401059 1.082394 9.064917 8.148553 6.572335 2.150311 9.044309 7.633395 8.802134 9.716138 7.035560 6.301233 5.541942 4.840632 4.953151 2.475400 4.290614 0.000000 3.275764 9.996170 6.916558 4.201351 2.142965 3.521617 3.244838 2.145499 2.875006 5.388411 3.183859 6.318414 6.558284 7.289260 3.745887 7.680886 8.316810 1.078953 3.684946 4.777466 8.476694 4.631831 5.556098 5.476341 3.155693 3.001609 3.877771 5.042683 6.064362 6.079276 7.421125 8.095433 9.143943 0.000000 4.871824 5.444076 4.875018 4.422464 3.637435 2.654794 3.558321 5.190885 3.275678 4.682276 3.034916 4.133724 3.631494 4.733040 2.141950 3.825791 4.890926 4.674141 3.381356 1.083214 4.462502 3.869338 2.146404 3.381386 4.550341 4.297344 2.801944 4.767305 5.736502 3.620842 5.439954 3.976858 5.682298 5.248700 0.000000 2.848498 9.437088 2.866723 7.117535 4.937084 4.581555 4.811001 4.234156 5.819053 7.204733 5.518844 7.374355 6.601141 8.575628 3.411615 7.192349 9.050457 4.607910 2.147100 3.867140 8.412552 1.081008 3.404302 2.156017 4.351530 6.744652 6.184448 6.498948 8.193188 5.725523 9.287694 6.892997 10.049460 5.000518 4.950303 0.000000 5.616072 6.683675 2.869498 6.784523 4.883767 4.586817 4.182135 5.604980 5.166410 6.977885 5.198251 6.400349 5.569989 7.040210 3.411208 5.453648 6.958893 5.668559 3.862708 2.151025 6.194946 3.400580 1.081851 2.149730 4.693743 6.229687 4.706010 6.851907 8.059874 5.321254 7.838123 5.121921 7.704180 6.466224 2.481132 4.296216 0.000000 5.315828 10.523228 4.694890 7.048840 3.131057 5.447440 2.099235 2.154515 4.468561 8.151070 5.421005 8.414187 8.190160 9.196592 4.583920 8.770362 9.722742 3.138253 4.423858 4.528202 9.511038 4.176815 4.305087 4.108197 1.078913 5.072998 4.560925 7.931171 9.097673 7.772998 9.577100 8.841863 10.461578 4.166748 5.096464 4.511837 4.724987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223827 0.1114374 0.0887378 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= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.48D-07 NBFU= 658 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= 675 673 674 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77445000664 -2653.77445000642 0.000000000226 -2653.77445001 2 2.646276194763e+03 -1.173309422675e+04 3.697001973170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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 76.15% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.79D+02 5.88D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 9.51D+01 1.57D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.03D+00 9.19D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 7.15D-03 6.19D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.63D-05 4.43D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 5.09D-08 1.20D-05. 67 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 7.99D-11 5.79D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.00D-13 2.70D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.60D-16 1.23D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 5.66D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.595 23.209 311.848 23.913 -18.868 215.124 445.342 46.859 509.928 65.351 -41.855 379.971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112005S Sat Jul 24 08:19:27 2021 -1.24670049e+00 -1.13418562e+00 -1.64042067e-01 3.16594681e+02 2.32091663e+01 3.11848237e+02 2.39128920e+01 -1.88675367e+01 2.15124319e+02 -3.0774 -2.2807 -0.0011 0.0012 0.0025 2.0984 8.6503 14.6924 28.0216 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 8.6449 14.6870 28.0204 32.8298 45.0496 53.2036 56.4925 87.2205 90.2721 98.3599 116.7345 146.1606 174.4163 174.7514 201.3530 251.5388 265.6273 270.4625 297.7822 323.2350 338.2342 340.5676 379.4853 397.6865 401.4086 414.0773 423.1576 449.8186 471.2809 482.7756 516.6425 571.0455 572.8043 641.4805 646.9326 649.2554 664.2035 678.2045 688.5903 709.6189 732.6907 736.8087 755.4646 807.8794 822.5545 836.1725 840.8843 844.8063 852.1965 864.9290 882.3008 887.8906 901.1339 941.7493 958.7783 965.2927 973.0007 982.4688 1027.1315 1033.3459 1054.1281 1073.7523 1101.7143 1115.9428 1137.2335 1158.2863 1169.9925 1174.1114 1184.8541 1213.8630 1221.6370 1224.9733 1248.9586 1275.5733 1284.0609 1296.0854 1308.6018 1319.9114 1336.2880 1343.8896 1377.2191 1394.5342 1412.8066 1436.9931 1441.8460 1466.1053 1473.0631 1496.9591 1522.2640 1541.5466 1587.9678 1611.4199 1620.0547 1634.3443 1705.1756 3054.7587 3067.2519 3113.2670 3130.3881 3163.8003 3184.0873 3190.1798 3199.2487 3204.6996 3206.7320 3215.1834 3248.1615 3252.2164 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0.0327434 -0.028274 0.0794553 0.1072266 0.0340078 0.0304661 0.0161244 -0.0116856 -0.0304192 0.0454169 -0.0156381 0.094098 0.0358243 -0.0003892 0.07885 -0.008867 0.0787868 -0.0007688 0.0947839 0.000067 0.0595443 0.0804459 0.0556177 -0.009669 0.0635929 0.1273949 0.0405321 -0.0155052 0.0585527 0.0846097 0.0271646 0.047459 0.0688701 0.0482154 0.0613459 0.0018966 0.0973093 0.0061921 0.0315804 0.0639901 0.0212942 0.0481429 0.0154144 0.0946996 0.0134394 0.038047 0.0103236 0.0814012 0.0885985 0.0202616 0.0233984 0.0166064 0.0411007 0.0565014 0.0158711 0.0719194 0.0534058 0.0564592 0.0355709 -0.012297 0.0601613 0.0747241 0.0584156 0.0095356 0.0442603 0.0942255 316.1808521|-24.1039731|309.2320546|-28.1484199|-19.495672|218.1543307 0.000001131 0.000000402 0.000000534 -0.000000458 0.000001313 -0.000000000 -0.000000144 -0.000001302 -0.000000359 0.000001798 0.000001296 -0.000002402 -0.000003829 0.000003069 -0.000003720 -0.000017782 0.000006650 -0.000009371 0.000000481 -0.000001883 0.000009667 0.000001730 -0.000001660 -0.000004796 0.000004696 0.000007642 -0.000007525 0.000003455 -0.000000597 0.000000302 0.000002372 -0.000004105 0.000011817 -0.000001196 -0.000003338 -0.000000569 -0.000002018 0.000001634 0.000000480 0.000001584 0.000001797 0.000000329 0.000017915 -0.000011570 0.000001180 0.000000991 0.000003126 -0.000001479 0.000000833 0.000001342 -0.000001266 0.000000835 -0.000000081 0.000001804 -0.000004629 0.000002474 0.000003491 -0.000001007 0.000000661 -0.000001210 -0.000000959 0.000001150 0.000000681 -0.000002096 -0.000003049 0.000002346 -0.000001801 0.000000121 0.000002325 -0.000000577 0.000002155 -0.000003993 -0.000001571 -0.000000992 -0.000001227 0.000001990 -0.000002497 -0.000000383 -0.000003555 -0.000004659 -0.000002223 0.000000404 -0.000001567 0.000001226 -0.000000104 0.000001590 0.000001983 0.000001855 0.000000223 0.000001420 0.000000658 0.000000492 0.000000470 -0.000000889 0.000000208 0.000000350 -0.000000060 0.000000722 0.000000574 0.000000271 0.000000761 0.000001249 0.000000511 0.000001067 0.000000214 0.000000090 -0.000001495 -0.000000684 -0.000000977 -0.000000437 -0.000000454 0.000000055 -0.000000664 -0.000000782 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 CONF10 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 2736.0927204103 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 -0.0511115977 0.000000 9.022259 0.000000 5.423618 9.074332 0.000000 5.029423 6.983673 8.501734 0.000000 4.058316 8.711655 5.983288 3.962836 0.000000 2.998615 6.591375 5.950162 2.651297 2.998294 0.000000 4.738597 8.888129 5.250413 5.112496 1.360526 3.831335 0.000000 3.893109 10.504274 5.619509 5.792163 2.191151 4.442588 2.263723 0.000000 4.558429 7.744957 6.789455 2.737794 1.450271 2.516909 2.445274 3.607250 0.000000 5.087345 6.053432 8.633340 1.850124 5.271701 2.873889 6.319139 6.932931 4.191465 0.000000 3.833331 6.926358 6.784251 1.775393 2.495845 1.265578 3.542192 4.338261 1.531530 2.793490 0.000000 5.734561 4.548175 8.351750 2.810617 5.747836 3.196382 6.554286 7.540153 4.624108 1.505342 3.319263 0.000000 5.357329 4.020731 7.401288 3.793110 5.895215 3.100448 6.516588 7.499381 5.009682 2.523068 3.690420 1.397423 0.000000 7.052550 4.018005 9.283156 3.416892 6.500670 4.324070 7.229629 8.470543 5.220985 2.523778 4.179524 1.399032 2.405552 0.000000 2.730789 6.832485 4.550450 3.991127 2.927812 1.401499 3.306886 3.965002 3.004454 4.198681 2.360025 4.251924 3.765714 5.330599 0.000000 6.411957 2.727187 7.495078 4.953550 6.745583 4.169533 7.150400 8.380041 5.878386 3.808384 4.749280 2.428278 1.393170 2.785679 4.530364 0.000000 7.892547 2.727395 9.370684 4.668276 7.283390 5.150702 7.809569 9.264325 6.059698 3.807990 5.140317 2.429381 2.788449 1.390737 5.904168 2.423641 0.000000 3.496303 9.740108 6.170236 4.517480 1.353946 3.489878 2.217266 1.318204 2.537472 5.741926 3.187718 6.453093 6.575866 7.364128 3.395439 7.560114 8.258579 0.000000 1.753438 7.946197 4.010010 4.989319 3.451414 2.436268 3.748167 3.659413 3.968544 5.114925 3.419361 5.346003 4.757327 6.544780 1.402003 5.547978 7.150105 3.403868 0.000000 4.021036 6.204537 4.016758 4.715225 3.387765 2.438645 3.277165 4.557163 3.407852 4.937237 3.115297 4.596849 3.963875 5.429011 1.400033 4.315139 5.699509 4.186532 2.402037 0.000000 7.599220 1.758936 8.521326 5.298850 7.380042 5.070502 7.759963 9.209065 6.339904 4.294544 5.366926 2.789254 2.400282 2.398683 5.544526 1.390475 1.392929 8.332363 6.700354 5.187376 0.000000 2.715320 8.476363 2.720222 6.304144 4.220856 3.713563 4.089049 3.972158 4.968250 6.419752 4.656124 6.486016 5.722789 7.629201 2.435362 6.278590 8.065878 4.153475 1.389591 2.786179 7.446903 0.000000 4.534262 6.841749 2.728842 6.087406 4.179684 3.712069 3.673316 4.831456 4.536585 6.271869 4.437040 5.869701 5.064034 6.680327 2.430766 5.196680 6.791992 4.831733 2.780872 1.388548 6.096293 2.422402 0.000000 4.006120 7.967338 1.757294 6.754677 4.524904 4.192900 4.042469 4.548013 5.190818 6.899583 5.051827 6.693821 5.838536 7.672748 2.793302 6.112594 7.894928 4.799042 2.393852 2.396339 7.168661 1.390585 1.390640 0.000000 4.590015 9.975402 5.000709 6.019720 2.090490 4.544481 1.320914 1.363825 3.483220 7.171825 4.429399 7.530686 7.408838 8.335079 3.854473 8.100001 8.960135 2.097924 3.811246 4.011995 8.838377 3.897525 4.111411 4.038380 0.000000 5.241304 8.379206 7.829193 2.668468 2.090397 3.338804 3.144650 4.038772 1.093044 4.408883 2.159480 5.033430 5.662064 5.492803 4.025338 6.591974 6.444753 2.893102 4.910108 4.495223 6.928011 5.956496 5.624604 6.250493 4.074798 0.000000 5.311290 7.203087 6.690695 3.263725 2.050102 2.990230 2.465390 4.206921 1.090798 4.588543 2.155150 4.690434 5.010074 5.075763 3.270864 5.647810 5.705787 3.355563 4.408745 3.211245 5.955753 5.241527 4.282433 5.173378 3.727080 1.761704 0.000000 4.243731 6.540486 8.177242 2.407814 5.210702 2.588397 6.275412 6.596806 4.379099 1.088891 2.874562 2.161842 2.641601 3.426048 3.830694 4.029774 4.585436 5.470429 4.497341 4.784419 4.809576 5.815989 6.035600 6.461857 6.964138 4.710127 4.922613 0.000000 5.916419 6.542033 9.712636 2.355385 6.128798 3.918157 7.244549 7.772635 4.998590 1.091877 3.705909 2.162028 3.325684 2.766766 5.266587 4.511256 4.112519 6.532718 6.124108 6.025273 4.810606 7.450969 7.363433 7.978467 8.089475 5.022986 5.424440 1.774174 0.000000 4.450196 4.871071 6.781626 3.959567 5.632112 2.680437 6.269814 6.985929 4.967541 2.722518 3.574806 2.148620 1.082412 3.388004 3.204103 2.144045 3.870796 6.134134 3.960379 3.645595 3.380395 4.929199 4.664375 5.214401 7.004105 5.698705 5.126661 2.394560 3.607800 0.000000 7.573004 4.867965 10.101362 3.298637 6.721561 4.839734 7.541537 8.748820 5.347846 2.726816 4.437509 2.153929 3.391259 1.084990 5.974386 3.870635 2.140665 7.569385 7.193732 6.154757 3.380008 8.350617 7.460602 8.451905 8.668965 5.401961 5.247581 3.772739 2.637194 4.288082 0.000000 6.483131 2.863750 6.981694 5.810248 7.141049 4.593923 7.409945 8.595826 6.450598 4.678489 5.362558 3.410547 2.156648 3.868059 4.656844 1.082400 3.402023 7.908428 5.508356 4.314238 2.148982 6.030491 4.936290 5.764812 8.267160 7.268925 6.203628 4.714351 5.432394 2.478164 4.952999 0.000000 8.919941 2.861600 10.237059 5.378839 8.026013 6.109574 8.510973 10.079113 6.745192 4.679350 5.970225 3.412868 3.870810 2.156697 6.863113 3.401059 1.082394 9.064917 8.148553 6.572335 2.150311 9.044309 7.633395 8.802134 9.716138 7.035560 6.301233 5.541942 4.840632 4.953151 2.475400 4.290614 0.000000 3.275764 9.996170 6.916558 4.201351 2.142965 3.521617 3.244838 2.145499 2.875006 5.388411 3.183859 6.318414 6.558284 7.289260 3.745887 7.680886 8.316810 1.078953 3.684946 4.777466 8.476694 4.631831 5.556098 5.476341 3.155693 3.001609 3.877771 5.042683 6.064362 6.079276 7.421125 8.095433 9.143943 0.000000 4.871824 5.444076 4.875018 4.422464 3.637435 2.654794 3.558321 5.190885 3.275678 4.682276 3.034916 4.133724 3.631494 4.733040 2.141950 3.825791 4.890926 4.674141 3.381356 1.083214 4.462502 3.869338 2.146404 3.381386 4.550341 4.297344 2.801944 4.767305 5.736502 3.620842 5.439954 3.976858 5.682298 5.248700 0.000000 2.848498 9.437088 2.866723 7.117535 4.937084 4.581555 4.811001 4.234156 5.819053 7.204733 5.518844 7.374355 6.601141 8.575628 3.411615 7.192349 9.050457 4.607910 2.147100 3.867140 8.412552 1.081008 3.404302 2.156017 4.351530 6.744652 6.184448 6.498948 8.193188 5.725523 9.287694 6.892997 10.049460 5.000518 4.950303 0.000000 5.616072 6.683675 2.869498 6.784523 4.883767 4.586817 4.182135 5.604980 5.166410 6.977885 5.198251 6.400349 5.569989 7.040210 3.411208 5.453648 6.958893 5.668559 3.862708 2.151025 6.194946 3.400580 1.081851 2.149730 4.693743 6.229687 4.706010 6.851907 8.059874 5.321254 7.838123 5.121921 7.704180 6.466224 2.481132 4.296216 0.000000 5.315828 10.523228 4.694890 7.048840 3.131057 5.447440 2.099235 2.154515 4.468561 8.151070 5.421005 8.414187 8.190160 9.196592 4.583920 8.770362 9.722742 3.138253 4.423858 4.528202 9.511038 4.176815 4.305087 4.108197 1.078913 5.072998 4.560925 7.931171 9.097673 7.772998 9.577100 8.841863 10.461578 4.166748 5.096464 4.511837 4.724987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223827 0.1114374 0.0887378 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= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.48D-07 NBFU= 658 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= 675 673 674 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77445000642 -2653.77445000615 0.000000000273 -2653.77445001 2 2.646276194813e+03 -1.173309422662e+04 3.697001972987e+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. PT1425.500S Sat Jul 24 08:20:59 2021 GINC-CIBELES2-315 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.77445 RMSD=3.180e-10 Dipole=-1.2916876,1.0716332,0.2251542 Quadrupole=-8.2997171,4.7335537,3.5661635,-8.5685568,0.7029434,0.9628536 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1174117199 0.9279461369 -2.6255973063 0 -5.2170368391 -2.8092246541 1.0677186776 0 3.7357874075 -3.6268866814 -0.1659234197 0 -1.5272932712 3.0438049009 0.1192830027 0 2.0868165317 1.9331166767 1.3061488515 0 -0.049341592 0.9477767199 -0.5528030988 0 2.7418671458 1.018110027 2.0708080277 0 4.1413743776 1.9327455395 0.5446155751 0 0.6752804668 2.1978794391 1.5080210243 0 -2.581795827 2.1776935707 -1.1300511637 0 -0.188694908 1.8889146841 0.2817786793 0 -3.2454332685 0.9371613526 -0.5945893253 0 -2.8356924174 -0.3300541714 -1.0177526442 0 -4.2785482818 1.0300633192 0.3442047242 0 0.8750571892 -0.0972925928 -0.4204551605 0 -3.437351455 -1.4822573863 -0.5163983744 0 -4.8896161254 -0.109898672 0.855313863 0 2.9440253188 2.4657804143 0.403579371 0 1.9092991318 -0.260105089 -1.3528967036 0 0.7198102201 -1.0772568109 0.567300845 0 -4.4577301786 -1.3607064619 0.4203369637 0 2.7931676927 -1.3296525225 -1.2766843241 0 1.5812085044 -2.1633304289 0.6479376859 0 2.61873866 -2.2744178899 -0.2713387795 0 3.965253262 1.0557170282 1.5740921383 0 0.5334598716 3.2407417286 1.8030975344 0 0.3552981427 1.5733404917 2.343126893 0 -1.949247128 1.9608224124 -1.9894300283 0 -3.3134612721 2.9373836154 -1.4124203188 0 -2.0294577724 -0.4187779373 -1.7345020497 0 -4.6059541548 2.0053531069 0.6889058962 0 -3.1143873925 -2.4616434205 -0.84516311 0 -5.6895940242 -0.0338786986 1.5804572504 0 2.6472393771 3.2015597899 -0.3276432691 0 -0.0945473968 -0.9774828775 1.2745621076 0 3.6025813241 -1.4175685424 -1.9878092125 0 1.4564862104 -2.9084081641 1.4223444769 0 4.7546153704 0.4315546488 1.9631699186 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 CONF10 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 2736.0927204103 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 -0.0511115977 0.000000 9.022259 0.000000 5.423618 9.074332 0.000000 5.029423 6.983673 8.501734 0.000000 4.058316 8.711655 5.983288 3.962836 0.000000 2.998615 6.591375 5.950162 2.651297 2.998294 0.000000 4.738597 8.888129 5.250413 5.112496 1.360526 3.831335 0.000000 3.893109 10.504274 5.619509 5.792163 2.191151 4.442588 2.263723 0.000000 4.558429 7.744957 6.789455 2.737794 1.450271 2.516909 2.445274 3.607250 0.000000 5.087345 6.053432 8.633340 1.850124 5.271701 2.873889 6.319139 6.932931 4.191465 0.000000 3.833331 6.926358 6.784251 1.775393 2.495845 1.265578 3.542192 4.338261 1.531530 2.793490 0.000000 5.734561 4.548175 8.351750 2.810617 5.747836 3.196382 6.554286 7.540153 4.624108 1.505342 3.319263 0.000000 5.357329 4.020731 7.401288 3.793110 5.895215 3.100448 6.516588 7.499381 5.009682 2.523068 3.690420 1.397423 0.000000 7.052550 4.018005 9.283156 3.416892 6.500670 4.324070 7.229629 8.470543 5.220985 2.523778 4.179524 1.399032 2.405552 0.000000 2.730789 6.832485 4.550450 3.991127 2.927812 1.401499 3.306886 3.965002 3.004454 4.198681 2.360025 4.251924 3.765714 5.330599 0.000000 6.411957 2.727187 7.495078 4.953550 6.745583 4.169533 7.150400 8.380041 5.878386 3.808384 4.749280 2.428278 1.393170 2.785679 4.530364 0.000000 7.892547 2.727395 9.370684 4.668276 7.283390 5.150702 7.809569 9.264325 6.059698 3.807990 5.140317 2.429381 2.788449 1.390737 5.904168 2.423641 0.000000 3.496303 9.740108 6.170236 4.517480 1.353946 3.489878 2.217266 1.318204 2.537472 5.741926 3.187718 6.453093 6.575866 7.364128 3.395439 7.560114 8.258579 0.000000 1.753438 7.946197 4.010010 4.989319 3.451414 2.436268 3.748167 3.659413 3.968544 5.114925 3.419361 5.346003 4.757327 6.544780 1.402003 5.547978 7.150105 3.403868 0.000000 4.021036 6.204537 4.016758 4.715225 3.387765 2.438645 3.277165 4.557163 3.407852 4.937237 3.115297 4.596849 3.963875 5.429011 1.400033 4.315139 5.699509 4.186532 2.402037 0.000000 7.599220 1.758936 8.521326 5.298850 7.380042 5.070502 7.759963 9.209065 6.339904 4.294544 5.366926 2.789254 2.400282 2.398683 5.544526 1.390475 1.392929 8.332363 6.700354 5.187376 0.000000 2.715320 8.476363 2.720222 6.304144 4.220856 3.713563 4.089049 3.972158 4.968250 6.419752 4.656124 6.486016 5.722789 7.629201 2.435362 6.278590 8.065878 4.153475 1.389591 2.786179 7.446903 0.000000 4.534262 6.841749 2.728842 6.087406 4.179684 3.712069 3.673316 4.831456 4.536585 6.271869 4.437040 5.869701 5.064034 6.680327 2.430766 5.196680 6.791992 4.831733 2.780872 1.388548 6.096293 2.422402 0.000000 4.006120 7.967338 1.757294 6.754677 4.524904 4.192900 4.042469 4.548013 5.190818 6.899583 5.051827 6.693821 5.838536 7.672748 2.793302 6.112594 7.894928 4.799042 2.393852 2.396339 7.168661 1.390585 1.390640 0.000000 4.590015 9.975402 5.000709 6.019720 2.090490 4.544481 1.320914 1.363825 3.483220 7.171825 4.429399 7.530686 7.408838 8.335079 3.854473 8.100001 8.960135 2.097924 3.811246 4.011995 8.838377 3.897525 4.111411 4.038380 0.000000 5.241304 8.379206 7.829193 2.668468 2.090397 3.338804 3.144650 4.038772 1.093044 4.408883 2.159480 5.033430 5.662064 5.492803 4.025338 6.591974 6.444753 2.893102 4.910108 4.495223 6.928011 5.956496 5.624604 6.250493 4.074798 0.000000 5.311290 7.203087 6.690695 3.263725 2.050102 2.990230 2.465390 4.206921 1.090798 4.588543 2.155150 4.690434 5.010074 5.075763 3.270864 5.647810 5.705787 3.355563 4.408745 3.211245 5.955753 5.241527 4.282433 5.173378 3.727080 1.761704 0.000000 4.243731 6.540486 8.177242 2.407814 5.210702 2.588397 6.275412 6.596806 4.379099 1.088891 2.874562 2.161842 2.641601 3.426048 3.830694 4.029774 4.585436 5.470429 4.497341 4.784419 4.809576 5.815989 6.035600 6.461857 6.964138 4.710127 4.922613 0.000000 5.916419 6.542033 9.712636 2.355385 6.128798 3.918157 7.244549 7.772635 4.998590 1.091877 3.705909 2.162028 3.325684 2.766766 5.266587 4.511256 4.112519 6.532718 6.124108 6.025273 4.810606 7.450969 7.363433 7.978467 8.089475 5.022986 5.424440 1.774174 0.000000 4.450196 4.871071 6.781626 3.959567 5.632112 2.680437 6.269814 6.985929 4.967541 2.722518 3.574806 2.148620 1.082412 3.388004 3.204103 2.144045 3.870796 6.134134 3.960379 3.645595 3.380395 4.929199 4.664375 5.214401 7.004105 5.698705 5.126661 2.394560 3.607800 0.000000 7.573004 4.867965 10.101362 3.298637 6.721561 4.839734 7.541537 8.748820 5.347846 2.726816 4.437509 2.153929 3.391259 1.084990 5.974386 3.870635 2.140665 7.569385 7.193732 6.154757 3.380008 8.350617 7.460602 8.451905 8.668965 5.401961 5.247581 3.772739 2.637194 4.288082 0.000000 6.483131 2.863750 6.981694 5.810248 7.141049 4.593923 7.409945 8.595826 6.450598 4.678489 5.362558 3.410547 2.156648 3.868059 4.656844 1.082400 3.402023 7.908428 5.508356 4.314238 2.148982 6.030491 4.936290 5.764812 8.267160 7.268925 6.203628 4.714351 5.432394 2.478164 4.952999 0.000000 8.919941 2.861600 10.237059 5.378839 8.026013 6.109574 8.510973 10.079113 6.745192 4.679350 5.970225 3.412868 3.870810 2.156697 6.863113 3.401059 1.082394 9.064917 8.148553 6.572335 2.150311 9.044309 7.633395 8.802134 9.716138 7.035560 6.301233 5.541942 4.840632 4.953151 2.475400 4.290614 0.000000 3.275764 9.996170 6.916558 4.201351 2.142965 3.521617 3.244838 2.145499 2.875006 5.388411 3.183859 6.318414 6.558284 7.289260 3.745887 7.680886 8.316810 1.078953 3.684946 4.777466 8.476694 4.631831 5.556098 5.476341 3.155693 3.001609 3.877771 5.042683 6.064362 6.079276 7.421125 8.095433 9.143943 0.000000 4.871824 5.444076 4.875018 4.422464 3.637435 2.654794 3.558321 5.190885 3.275678 4.682276 3.034916 4.133724 3.631494 4.733040 2.141950 3.825791 4.890926 4.674141 3.381356 1.083214 4.462502 3.869338 2.146404 3.381386 4.550341 4.297344 2.801944 4.767305 5.736502 3.620842 5.439954 3.976858 5.682298 5.248700 0.000000 2.848498 9.437088 2.866723 7.117535 4.937084 4.581555 4.811001 4.234156 5.819053 7.204733 5.518844 7.374355 6.601141 8.575628 3.411615 7.192349 9.050457 4.607910 2.147100 3.867140 8.412552 1.081008 3.404302 2.156017 4.351530 6.744652 6.184448 6.498948 8.193188 5.725523 9.287694 6.892997 10.049460 5.000518 4.950303 0.000000 5.616072 6.683675 2.869498 6.784523 4.883767 4.586817 4.182135 5.604980 5.166410 6.977885 5.198251 6.400349 5.569989 7.040210 3.411208 5.453648 6.958893 5.668559 3.862708 2.151025 6.194946 3.400580 1.081851 2.149730 4.693743 6.229687 4.706010 6.851907 8.059874 5.321254 7.838123 5.121921 7.704180 6.466224 2.481132 4.296216 0.000000 5.315828 10.523228 4.694890 7.048840 3.131057 5.447440 2.099235 2.154515 4.468561 8.151070 5.421005 8.414187 8.190160 9.196592 4.583920 8.770362 9.722742 3.138253 4.423858 4.528202 9.511038 4.176815 4.305087 4.108197 1.078913 5.072998 4.560925 7.931171 9.097673 7.772998 9.577100 8.841863 10.461578 4.166748 5.096464 4.511837 4.724987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223827 0.1114374 0.0887378 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= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.48D-07 NBFU= 658 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= 675 673 674 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77445000641 -2653.77445000656 -0.000000000142 -2653.77445001 2 2.646276194813e+03 -1.173309422662e+04 3.697001972987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9746 311.94 0.0690 0.000 105 106 0.68093 -2653.62838608 2 Singlet-A 4.5203 274.28 0.0084 0.000 103 106 -0.19132 105 107 0.57790 105 108 -0.31211 3 Singlet-A 4.6254 268.05 0.0122 0.000 103 106 0.21982 105 107 0.38273 105 108 0.50605 105 109 0.14329 4 Singlet-A 4.7753 259.64 0.0742 0.000 104 106 0.69062 5 Singlet-A 4.9133 252.34 0.0111 0.000 105 108 -0.22688 105 109 0.65305 6 Singlet-A 5.0014 247.90 0.0281 0.000 100 107 -0.11678 101 107 0.11034 102 106 -0.28839 102 107 0.17515 104 108 -0.18278 104 109 0.29178 105 110 0.45745 7 Singlet-A 5.0288 246.55 0.0335 0.000 100 107 0.18519 101 107 -0.15318 102 106 -0.18182 102 107 -0.12618 104 107 0.32449 104 108 0.23044 104 109 -0.30111 105 110 0.31748 8 Singlet-A 5.0796 244.08 0.0735 0.000 102 106 -0.15739 102 107 0.26977 103 106 0.33616 104 107 0.36413 104 109 0.11746 105 108 -0.16214 105 110 -0.23045 105 111 -0.14054 9 Singlet-A 5.1275 241.80 0.0695 0.000 102 107 -0.20761 103 106 0.52213 103 111 -0.11618 104 107 -0.21043 105 108 -0.14589 105 109 -0.15357 105 110 0.18924 10 Singlet-A 5.2078 238.07 0.0325 0.000 100 106 -0.11978 101 106 -0.14282 102 106 0.49047 102 107 0.24168 104 107 0.14248 105 110 0.20142 105 112 -0.23896 PT51310.600S Sat Jul 24 09:15:56 2021 GINC-CIBELES2-315 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.77445 RMSD=3.107e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1174117199 0.9279461369 -2.6255973063 0 -5.2170368391 -2.8092246541 1.0677186776 0 3.7357874075 -3.6268866814 -0.1659234197 0 -1.5272932712 3.0438049009 0.1192830027 0 2.0868165317 1.9331166767 1.3061488515 0 -0.049341592 0.9477767199 -0.5528030988 0 2.7418671458 1.018110027 2.0708080277 0 4.1413743776 1.9327455395 0.5446155751 0 0.6752804668 2.1978794391 1.5080210243 0 -2.581795827 2.1776935707 -1.1300511637 0 -0.188694908 1.8889146841 0.2817786793 0 -3.2454332685 0.9371613526 -0.5945893253 0 -2.8356924174 -0.3300541714 -1.0177526442 0 -4.2785482818 1.0300633192 0.3442047242 0 0.8750571892 -0.0972925928 -0.4204551605 0 -3.437351455 -1.4822573863 -0.5163983744 0 -4.8896161254 -0.109898672 0.855313863 0 2.9440253188 2.4657804143 0.403579371 0 1.9092991318 -0.260105089 -1.3528967036 0 0.7198102201 -1.0772568109 0.567300845 0 -4.4577301786 -1.3607064619 0.4203369637 0 2.7931676927 -1.3296525225 -1.2766843241 0 1.5812085044 -2.1633304289 0.6479376859 0 2.61873866 -2.2744178899 -0.2713387795 0 3.965253262 1.0557170282 1.5740921383 0 0.5334598716 3.2407417286 1.8030975344 0 0.3552981427 1.5733404917 2.343126893 0 -1.949247128 1.9608224124 -1.9894300283 0 -3.3134612721 2.9373836154 -1.4124203188 0 -2.0294577724 -0.4187779373 -1.7345020497 0 -4.6059541548 2.0053531069 0.6889058962 0 -3.1143873925 -2.4616434205 -0.84516311 0 -5.6895940242 -0.0338786986 1.5804572504 0 2.6472393771 3.2015597899 -0.3276432691 0 -0.0945473968 -0.9774828775 1.2745621076 0 3.6025813241 -1.4175685424 -1.9878092125 0 1.4564862104 -2.9084081641 1.4223444769 0 4.7546153704 0.4315546488 1.9631699186 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 CONF10 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 2736.0927204103 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 -0.0511115977 0.000000 9.022259 0.000000 5.423618 9.074332 0.000000 5.029423 6.983673 8.501734 0.000000 4.058316 8.711655 5.983288 3.962836 0.000000 2.998615 6.591375 5.950162 2.651297 2.998294 0.000000 4.738597 8.888129 5.250413 5.112496 1.360526 3.831335 0.000000 3.893109 10.504274 5.619509 5.792163 2.191151 4.442588 2.263723 0.000000 4.558429 7.744957 6.789455 2.737794 1.450271 2.516909 2.445274 3.607250 0.000000 5.087345 6.053432 8.633340 1.850124 5.271701 2.873889 6.319139 6.932931 4.191465 0.000000 3.833331 6.926358 6.784251 1.775393 2.495845 1.265578 3.542192 4.338261 1.531530 2.793490 0.000000 5.734561 4.548175 8.351750 2.810617 5.747836 3.196382 6.554286 7.540153 4.624108 1.505342 3.319263 0.000000 5.357329 4.020731 7.401288 3.793110 5.895215 3.100448 6.516588 7.499381 5.009682 2.523068 3.690420 1.397423 0.000000 7.052550 4.018005 9.283156 3.416892 6.500670 4.324070 7.229629 8.470543 5.220985 2.523778 4.179524 1.399032 2.405552 0.000000 2.730789 6.832485 4.550450 3.991127 2.927812 1.401499 3.306886 3.965002 3.004454 4.198681 2.360025 4.251924 3.765714 5.330599 0.000000 6.411957 2.727187 7.495078 4.953550 6.745583 4.169533 7.150400 8.380041 5.878386 3.808384 4.749280 2.428278 1.393170 2.785679 4.530364 0.000000 7.892547 2.727395 9.370684 4.668276 7.283390 5.150702 7.809569 9.264325 6.059698 3.807990 5.140317 2.429381 2.788449 1.390737 5.904168 2.423641 0.000000 3.496303 9.740108 6.170236 4.517480 1.353946 3.489878 2.217266 1.318204 2.537472 5.741926 3.187718 6.453093 6.575866 7.364128 3.395439 7.560114 8.258579 0.000000 1.753438 7.946197 4.010010 4.989319 3.451414 2.436268 3.748167 3.659413 3.968544 5.114925 3.419361 5.346003 4.757327 6.544780 1.402003 5.547978 7.150105 3.403868 0.000000 4.021036 6.204537 4.016758 4.715225 3.387765 2.438645 3.277165 4.557163 3.407852 4.937237 3.115297 4.596849 3.963875 5.429011 1.400033 4.315139 5.699509 4.186532 2.402037 0.000000 7.599220 1.758936 8.521326 5.298850 7.380042 5.070502 7.759963 9.209065 6.339904 4.294544 5.366926 2.789254 2.400282 2.398683 5.544526 1.390475 1.392929 8.332363 6.700354 5.187376 0.000000 2.715320 8.476363 2.720222 6.304144 4.220856 3.713563 4.089049 3.972158 4.968250 6.419752 4.656124 6.486016 5.722789 7.629201 2.435362 6.278590 8.065878 4.153475 1.389591 2.786179 7.446903 0.000000 4.534262 6.841749 2.728842 6.087406 4.179684 3.712069 3.673316 4.831456 4.536585 6.271869 4.437040 5.869701 5.064034 6.680327 2.430766 5.196680 6.791992 4.831733 2.780872 1.388548 6.096293 2.422402 0.000000 4.006120 7.967338 1.757294 6.754677 4.524904 4.192900 4.042469 4.548013 5.190818 6.899583 5.051827 6.693821 5.838536 7.672748 2.793302 6.112594 7.894928 4.799042 2.393852 2.396339 7.168661 1.390585 1.390640 0.000000 4.590015 9.975402 5.000709 6.019720 2.090490 4.544481 1.320914 1.363825 3.483220 7.171825 4.429399 7.530686 7.408838 8.335079 3.854473 8.100001 8.960135 2.097924 3.811246 4.011995 8.838377 3.897525 4.111411 4.038380 0.000000 5.241304 8.379206 7.829193 2.668468 2.090397 3.338804 3.144650 4.038772 1.093044 4.408883 2.159480 5.033430 5.662064 5.492803 4.025338 6.591974 6.444753 2.893102 4.910108 4.495223 6.928011 5.956496 5.624604 6.250493 4.074798 0.000000 5.311290 7.203087 6.690695 3.263725 2.050102 2.990230 2.465390 4.206921 1.090798 4.588543 2.155150 4.690434 5.010074 5.075763 3.270864 5.647810 5.705787 3.355563 4.408745 3.211245 5.955753 5.241527 4.282433 5.173378 3.727080 1.761704 0.000000 4.243731 6.540486 8.177242 2.407814 5.210702 2.588397 6.275412 6.596806 4.379099 1.088891 2.874562 2.161842 2.641601 3.426048 3.830694 4.029774 4.585436 5.470429 4.497341 4.784419 4.809576 5.815989 6.035600 6.461857 6.964138 4.710127 4.922613 0.000000 5.916419 6.542033 9.712636 2.355385 6.128798 3.918157 7.244549 7.772635 4.998590 1.091877 3.705909 2.162028 3.325684 2.766766 5.266587 4.511256 4.112519 6.532718 6.124108 6.025273 4.810606 7.450969 7.363433 7.978467 8.089475 5.022986 5.424440 1.774174 0.000000 4.450196 4.871071 6.781626 3.959567 5.632112 2.680437 6.269814 6.985929 4.967541 2.722518 3.574806 2.148620 1.082412 3.388004 3.204103 2.144045 3.870796 6.134134 3.960379 3.645595 3.380395 4.929199 4.664375 5.214401 7.004105 5.698705 5.126661 2.394560 3.607800 0.000000 7.573004 4.867965 10.101362 3.298637 6.721561 4.839734 7.541537 8.748820 5.347846 2.726816 4.437509 2.153929 3.391259 1.084990 5.974386 3.870635 2.140665 7.569385 7.193732 6.154757 3.380008 8.350617 7.460602 8.451905 8.668965 5.401961 5.247581 3.772739 2.637194 4.288082 0.000000 6.483131 2.863750 6.981694 5.810248 7.141049 4.593923 7.409945 8.595826 6.450598 4.678489 5.362558 3.410547 2.156648 3.868059 4.656844 1.082400 3.402023 7.908428 5.508356 4.314238 2.148982 6.030491 4.936290 5.764812 8.267160 7.268925 6.203628 4.714351 5.432394 2.478164 4.952999 0.000000 8.919941 2.861600 10.237059 5.378839 8.026013 6.109574 8.510973 10.079113 6.745192 4.679350 5.970225 3.412868 3.870810 2.156697 6.863113 3.401059 1.082394 9.064917 8.148553 6.572335 2.150311 9.044309 7.633395 8.802134 9.716138 7.035560 6.301233 5.541942 4.840632 4.953151 2.475400 4.290614 0.000000 3.275764 9.996170 6.916558 4.201351 2.142965 3.521617 3.244838 2.145499 2.875006 5.388411 3.183859 6.318414 6.558284 7.289260 3.745887 7.680886 8.316810 1.078953 3.684946 4.777466 8.476694 4.631831 5.556098 5.476341 3.155693 3.001609 3.877771 5.042683 6.064362 6.079276 7.421125 8.095433 9.143943 0.000000 4.871824 5.444076 4.875018 4.422464 3.637435 2.654794 3.558321 5.190885 3.275678 4.682276 3.034916 4.133724 3.631494 4.733040 2.141950 3.825791 4.890926 4.674141 3.381356 1.083214 4.462502 3.869338 2.146404 3.381386 4.550341 4.297344 2.801944 4.767305 5.736502 3.620842 5.439954 3.976858 5.682298 5.248700 0.000000 2.848498 9.437088 2.866723 7.117535 4.937084 4.581555 4.811001 4.234156 5.819053 7.204733 5.518844 7.374355 6.601141 8.575628 3.411615 7.192349 9.050457 4.607910 2.147100 3.867140 8.412552 1.081008 3.404302 2.156017 4.351530 6.744652 6.184448 6.498948 8.193188 5.725523 9.287694 6.892997 10.049460 5.000518 4.950303 0.000000 5.616072 6.683675 2.869498 6.784523 4.883767 4.586817 4.182135 5.604980 5.166410 6.977885 5.198251 6.400349 5.569989 7.040210 3.411208 5.453648 6.958893 5.668559 3.862708 2.151025 6.194946 3.400580 1.081851 2.149730 4.693743 6.229687 4.706010 6.851907 8.059874 5.321254 7.838123 5.121921 7.704180 6.466224 2.481132 4.296216 0.000000 5.315828 10.523228 4.694890 7.048840 3.131057 5.447440 2.099235 2.154515 4.468561 8.151070 5.421005 8.414187 8.190160 9.196592 4.583920 8.770362 9.722742 3.138253 4.423858 4.528202 9.511038 4.176815 4.305087 4.108197 1.078913 5.072998 4.560925 7.931171 9.097673 7.772998 9.577100 8.841863 10.461578 4.166748 5.096464 4.511837 4.724987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223827 0.1114374 0.0887378 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= 1.09D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.00D-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= 1255 1252 1254 1255 1255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77826638009 -2653.85813830397 -0.079871923885 -2653.85772348177 0.000414822203 -2653.85875409976 -0.001030617986 -2653.85878799443 -0.000033894677 -2653.85879701587 -0.000009021440 -2653.85879896032 -0.000001944451 -2653.85879905736 -0.000000097041 -2653.85879908886 -0.000000031498 -2653.85879908958 -0.000000000716 -2653.85879909000 -0.000000000423 -2653.85879908998 0.000000000025 -2653.85879909005 -0.000000000075 -2653.85879909 13 2.645908309952e+03 -1.173330640803e+04 3.697497690176e+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. PT51617.200S Sat Jul 24 10:11:17 2021 GINC-CIBELES2-315 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8587991 RMSD=3.960e-09 Dipole=-1.2897528,1.073681,0.2083349 Quadrupole=-8.1503285,4.6251725,3.525156,-8.3567502,0.8357556,1.0148973 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1174117199 0.9279461369 -2.6255973063 0 -5.2170368391 -2.8092246541 1.0677186776 0 3.7357874075 -3.6268866814 -0.1659234197 0 -1.5272932712 3.0438049009 0.1192830027 0 2.0868165317 1.9331166767 1.3061488515 0 -0.049341592 0.9477767199 -0.5528030988 0 2.7418671458 1.018110027 2.0708080277 0 4.1413743776 1.9327455395 0.5446155751 0 0.6752804668 2.1978794391 1.5080210243 0 -2.581795827 2.1776935707 -1.1300511637 0 -0.188694908 1.8889146841 0.2817786793 0 -3.2454332685 0.9371613526 -0.5945893253 0 -2.8356924174 -0.3300541714 -1.0177526442 0 -4.2785482818 1.0300633192 0.3442047242 0 0.8750571892 -0.0972925928 -0.4204551605 0 -3.437351455 -1.4822573863 -0.5163983744 0 -4.8896161254 -0.109898672 0.855313863 0 2.9440253188 2.4657804143 0.403579371 0 1.9092991318 -0.260105089 -1.3528967036 0 0.7198102201 -1.0772568109 0.567300845 0 -4.4577301786 -1.3607064619 0.4203369637 0 2.7931676927 -1.3296525225 -1.2766843241 0 1.5812085044 -2.1633304289 0.6479376859 0 2.61873866 -2.2744178899 -0.2713387795 0 3.965253262 1.0557170282 1.5740921383 0 0.5334598716 3.2407417286 1.8030975344 0 0.3552981427 1.5733404917 2.343126893 0 -1.949247128 1.9608224124 -1.9894300283 0 -3.3134612721 2.9373836154 -1.4124203188 0 -2.0294577724 -0.4187779373 -1.7345020497 0 -4.6059541548 2.0053531069 0.6889058962 0 -3.1143873925 -2.4616434205 -0.84516311 0 -5.6895940242 -0.0338786986 1.5804572504 0 2.6472393771 3.2015597899 -0.3276432691 0 -0.0945473968 -0.9774828775 1.2745621076 0 3.6025813241 -1.4175685424 -1.9878092125 0 1.4564862104 -2.9084081641 1.4223444769 0 4.7546153704 0.4315546488 1.9631699186