Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization imibenconazole_cis CONF41 water EM64L-G16RevC.01 22-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 scrf=(smd,Solvent=Water) 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-2564744/Gau-17745.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564744/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF41/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_cis CONF41 water 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 1.7271 1.7336 1.7294 1.8149 1.7618 1.335 1.4338 1.3315 1.2602 1.3854 1.306 1.3092 1.3459 1.514 1.0919 1.0891 1.5029 1.093 1.0891 1.3894 1.3912 1.3859 1.0819 1.3854 1.0827 1.3972 1.3934 1.3851 1.0813 1.3842 1.0808 1.0787 1.3845 1.3827 1.0818 1.382 1.0807 1.3856 1.0809 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.3972 122.081 109.846 127.5202 127.1017 102.0662 101.7855 112.258 109.4138 108.5293 109.695 109.924 106.8671 117.0402 102.666 109.1389 109.5308 111.7919 105.7294 132.2728 108.684 119.0417 122.9457 118.3468 118.6222 120.9431 120.4919 118.5485 121.1943 119.9951 118.8084 120.8346 120.9232 117.7881 119.236 120.0095 120.7538 118.9881 120.1607 120.8366 110.58 122.9907 126.4259 119.7465 118.5658 121.6749 121.3448 119.0299 119.6239 119.5088 119.5024 120.9878 118.8479 120.1827 120.9681 119.2678 119.8755 120.8566 119.1015 119.8425 121.0507 115.7007 121.3339 122.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -94.5183 145.5205 33.6749 26.0514 -154.4023 173.4506 1.3817 -100.9047 137.067 20.7982 69.6771 -52.3511 -168.62 -1.5332 179.1038 -173.0566 7.5804 10.6918 -168.8165 72.3321 -115.5717 -0.845 178.7159 0.9255 -179.7386 -0.0253 -179.5782 -167.1795 12.4364 -45.3115 134.3045 71.9175 -108.4665 -25.3965 158.0117 90.8518 -85.74 -152.3016 31.1066 -178.3279 3.1728 -1.745 179.7556 177.8665 -2.6739 1.1247 -179.4158 0.8233 -178.8683 179.3512 -0.3405 0.4068 179.0274 -179.059 -0.4385 -4.9787 173.7022 -177.3159 1.365 -174.2694 6.1581 -1.9393 178.4882 -178.8682 0.7617 0.8211 -179.549 178.2637 -1.3662 -0.3472 -179.9771 178.5996 -1.8148 -0.0964 179.4892 1.239 -178.8643 -179.1909 0.7057 178.5075 -0.6576 -1.0748 179.7602 -179.0608 0.0981 1.0435 -179.7975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2852.1682015533 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= 1.22D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 6.76D-07 NBFU= 657 Berny optimization. local minimum Step number 28 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00449 0.00526 0.01000 0.01470 0.01706 0.01855 0.02147 0.02234 0.02243 0.02255 0.02260 0.02272 0.02279 0.02287 0.02294 0.02297 0.02302 0.02313 0.02338 0.02370 0.02495 0.02588 0.02679 0.02747 0.02781 0.03358 0.04200 0.05037 0.05892 0.06567 0.06987 0.07112 0.08112 0.10098 0.12409 0.13118 0.14490 0.15844 0.15976 0.15986 0.15996 0.15997 0.15999 0.16003 0.16033 0.16060 0.17308 0.19753 0.21695 0.22028 0.22641 0.22890 0.23119 0.23392 0.23794 0.24223 0.24615 0.24660 0.24933 0.24983 0.25018 0.25301 0.25486 0.26172 0.26724 0.27366 0.29189 0.30596 0.32319 0.32669 0.32812 0.33458 0.34522 0.34658 0.35021 0.35080 0.35617 0.35777 0.35809 0.35834 0.35862 0.35894 0.35936 0.36149 0.36198 0.36568 0.40702 0.43095 0.43438 0.43548 0.44045 0.46749 0.47042 0.47691 0.48003 0.48136 0.48357 0.48442 0.49389 0.50585 0.51338 0.53450 0.57227 0.61563 0.64249 0.83602 2.21002 -1.68512600e-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 3.32415 3.34261 3.33053 3.48080 3.38116 2.57238 2.73729 2.53865 2.39616 2.64164 2.49598 2.50576 2.57595 2.88353 2.06375 2.06048 2.85887 2.06702 2.05774 2.63737 2.64318 2.63241 2.04605 2.63007 2.04835 2.65338 2.64711 2.62628 2.04572 2.62617 2.04473 2.03816 2.62848 2.62280 2.04656 2.62086 2.04291 2.62919 2.04477 2.03840 1.87397 2.13205 1.91385 2.22775 2.22839 1.78901 1.79139 1.96764 1.89078 1.89214 1.91845 1.91201 1.88062 2.06019 1.78091 1.88879 1.91224 1.94193 1.86473 2.30786 1.89681 2.07851 2.15486 2.05530 2.07218 2.11112 2.09964 2.07200 2.11475 2.09031 2.07797 2.11642 2.10389 2.05422 2.07547 2.10196 2.10570 2.07164 2.10511 2.10607 1.92533 2.14229 2.21553 2.09370 2.06276 2.12661 2.11888 2.07030 2.09387 2.08173 2.08057 2.12086 2.06781 2.10068 2.11456 2.07747 2.10020 2.10551 2.07569 2.08659 2.12081 2.00489 2.12504 2.15324 -1.65088 2.53618 0.57334 0.43211 -2.70870 3.02586 0.02177 -1.65716 2.49896 0.46271 1.32069 -0.80638 -2.84262 -0.02390 3.12525 -3.01842 0.13073 0.16438 -2.97806 1.33174 -1.95420 -0.01322 3.12264 0.01457 -3.13498 -0.00039 -3.13615 -2.82023 0.32203 -0.70887 2.43339 1.35440 -1.78653 -0.39359 2.79290 1.63288 -1.46382 -2.59223 0.59426 -3.12057 0.05285 -0.02428 -3.13405 3.11169 -0.04922 0.01281 3.13508 0.01305 -3.11761 3.12331 -0.00734 0.00957 3.12239 -3.11284 -0.00001 -0.09606 3.02872 -3.09726 0.02752 -3.04066 0.11846 -0.03840 3.12072 -3.12410 0.01022 0.00654 3.14085 3.11298 -0.02134 0.00017 -3.13415 3.12303 -0.03598 -0.00204 3.12213 0.02365 -3.11313 -3.13571 0.01070 3.11308 -0.01390 -0.01094 -3.13792 -3.12356 0.00333 0.01320 3.14009 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00012 0.00011 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 0.00006 -0.00003 0.00007 0.00062 0.00029 0.00041 0.00008 -0.00038 -0.00016 -0.00018 0.00005 0.00022 0.00015 0.00017 0.00010 -0.00017 -0.00010 -0.00027 -0.00020 -0.00022 -0.00010 0.00011 0.00023 0.00009 0.00008 -0.00014 -0.00015 -0.00006 -0.00021 -0.00018 -0.00033 -0.00003 0.00011 -0.00002 0.00012 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00003 -0.00008 -0.00012 -0.00006 -0.00001 0.00011 0.00015 0.00017 0.00005 0.00008 0.00011 0.00001 0.00001 0.00007 0.00007 -0.00003 0.00001 0.00013 0.00017 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00025 -0.00028 -0.00028 -0.00031 -0.00029 -0.00033 0.00008 0.00006 0.00006 0.00005 0.00008 0.00006 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 3.32414 3.34258 3.33051 3.48081 3.38116 2.57237 2.73729 2.53866 2.39615 2.64167 2.49598 2.50576 2.57595 2.88354 2.06375 2.06048 2.85886 2.06702 2.05773 2.63738 2.64317 2.63240 2.04605 2.63008 2.04835 2.65339 2.64710 2.62630 2.04572 2.62617 2.04473 2.03816 2.62847 2.62280 2.04656 2.62086 2.04291 2.62919 2.04477 2.03840 1.87399 2.13206 1.91384 2.22774 2.22838 1.78901 1.79138 1.96766 1.89076 1.89215 1.91842 1.91204 1.88060 2.06019 1.78090 1.88879 1.91225 1.94193 1.86474 2.30786 1.89679 2.07853 2.15485 2.05531 2.07218 2.11112 2.09963 2.07200 2.11475 2.09032 2.07796 2.11640 2.10389 2.05423 2.07548 2.10196 2.10569 2.07165 2.10509 2.10608 1.92534 2.14229 2.21553 2.09371 2.06277 2.12659 2.11887 2.07031 2.09387 2.08173 2.08059 2.12085 2.06782 2.10067 2.11456 2.07747 2.10019 2.10551 2.07570 2.08659 2.12080 2.00490 2.12504 2.15323 -1.65085 2.53621 0.57337 0.43202 -2.70882 3.02579 0.02176 -1.65705 2.49911 0.46288 1.32073 -0.80629 -2.84252 -0.02390 3.12526 -3.01836 0.13080 0.16435 -2.97805 1.33187 -1.95403 -0.01322 3.12263 0.01457 -3.13498 -0.00039 -3.13613 -2.82047 0.32175 -0.70915 2.43308 1.35410 -1.78686 -0.39351 2.79296 1.63294 -1.46378 -2.59214 0.59432 -3.12057 0.05286 -0.02426 -3.13401 3.11168 -0.04922 0.01278 3.13506 0.01306 -3.11761 3.12330 -0.00736 0.00958 3.12241 -3.11283 -0.00001 -0.09607 3.02874 -3.09732 0.02749 -3.04067 0.11845 -0.03837 3.12075 -3.12411 0.01020 0.00653 3.14084 3.11298 -0.02133 0.00017 -3.13414 3.12307 -0.03596 -0.00203 3.12213 0.02363 -3.11314 -3.13572 0.01070 3.11308 -0.01389 -0.01093 -3.13790 -3.12356 0.00332 0.01320 3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000620 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.557607e-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 1.7591 1.7688 1.7624 1.842 1.7892 1.3612 1.4485 1.3434 1.268 1.3979 1.3208 1.326 1.3631 1.5259 1.0921 1.0904 1.5129 1.0938 1.0889 1.3956 1.3987 1.393 1.0827 1.3918 1.0839 1.4041 1.4008 1.3898 1.0825 1.3897 1.082 1.0785 1.3909 1.3879 1.083 1.3869 1.0811 1.3913 1.082 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 107.3705 122.1575 109.6553 127.6407 127.6775 102.5029 102.6391 112.7376 108.3335 108.4115 109.9189 109.5499 107.7514 118.0403 102.0388 108.2199 109.5634 111.2643 106.8413 132.2307 108.6793 119.09 123.4643 117.76 118.7272 120.9583 120.3003 118.7169 121.1665 119.7657 119.0587 121.2617 120.5438 117.6979 118.9159 120.4335 120.6476 118.6963 120.6137 120.6691 110.3135 122.7442 126.9407 119.9601 118.1875 121.8456 121.4026 118.6196 119.9701 119.2743 119.2081 121.5163 118.4768 120.3599 121.1556 119.03 120.3325 120.6369 118.9285 119.5528 121.5134 114.8717 121.756 123.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -94.5884 145.3123 32.8501 24.758 -155.1971 173.3688 1.2471 -94.9484 143.1798 26.5115 75.6697 -46.2021 -162.8703 -1.3696 179.0637 -172.9429 7.4904 9.4183 -170.6304 76.3033 -111.9676 -0.7577 178.9141 0.835 -179.6209 -0.0223 -179.6881 -161.587 18.451 -40.6152 139.4228 77.6013 -102.3607 -22.5508 160.0212 93.557 -83.871 -148.5236 34.0484 -178.7955 3.0279 -1.3909 -179.5676 178.287 -2.82 0.7337 179.6268 0.7478 -178.6257 178.9527 -0.4208 0.5483 178.8999 -178.3525 -0.0008 -5.5038 173.533 -177.4601 1.5766 -174.2168 6.7875 -2.2 178.8043 -178.9976 0.5854 0.3745 179.9575 178.3607 -1.2226 0.01 -179.5733 178.9364 -2.0617 -0.1168 178.8851 1.3549 -178.3691 -179.6627 0.6132 178.3666 -0.7962 -0.627 -179.7898 -178.9668 0.1909 0.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589026511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852432 0.000000 5.357380 4.203208 0.000000 3.715075 7.072757 7.055273 0.000000 4.434090 9.821992 8.439126 3.967040 0.000000 2.982643 7.454550 5.895710 2.771089 2.691086 0.000000 5.543380 10.767649 8.974938 4.918073 1.335038 3.358082 0.000000 5.001422 10.672006 8.817605 5.862014 2.170869 3.945131 2.245426 0.000000 4.175712 9.119233 8.205219 2.665520 1.433835 2.394259 2.423132 3.558825 0.000000 4.258397 6.011865 5.985235 1.814887 5.312410 3.301982 6.066884 7.061206 4.161400 0.000000 3.240345 7.716781 6.782514 1.761810 2.447947 1.260184 3.349781 4.231888 1.513961 2.882680 0.000000 3.876807 4.510159 4.957755 2.834183 6.174085 3.885958 7.033239 7.653317 5.165752 1.502912 3.758063 0.000000 3.422272 3.986088 5.285316 3.174273 6.449893 4.414581 7.490394 7.802655 5.468715 2.541774 4.185848 1.389443 0.000000 4.703716 3.982968 4.096009 4.088321 7.127088 4.601057 7.847896 8.464212 6.238124 2.485935 4.761199 1.391245 2.391256 0.000000 2.707306 6.315549 4.514204 3.294640 4.022883 1.385447 4.643900 4.947223 3.722414 3.151450 2.369370 3.243086 3.829622 3.650595 0.000000 3.906351 2.699823 4.849973 4.540066 7.561974 5.439981 8.614021 8.691547 6.700897 3.810943 5.397304 2.414826 1.385864 2.768922 4.622659 0.000000 5.084524 2.698984 3.518228 5.227838 8.158765 5.601954 8.936331 9.303746 7.352499 3.775285 5.864287 2.418989 2.774707 1.385403 4.484702 2.410059 0.000000 4.038893 9.759718 8.329198 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3.407199 2.154090 3.867341 5.394153 1.082546 3.405324 7.918683 4.408505 6.102633 2.153419 4.228132 5.978254 5.094693 9.572199 7.071236 7.985038 5.175883 5.500515 2.461652 4.951107 0.000000 6.054722 2.871046 3.351341 6.244821 9.093831 6.436625 9.719377 10.235784 8.323285 4.647544 6.806560 3.411632 3.872001 2.154436 5.233246 3.404981 1.082023 9.423546 4.875458 4.847807 2.153156 4.072390 4.025685 3.569946 10.355922 8.677033 8.731317 5.022308 4.707900 4.954516 2.469320 4.297954 0.000000 3.551380 9.422327 8.522879 4.561093 2.129644 3.575689 3.237020 2.154183 2.824747 6.028295 3.382452 6.476806 6.255394 7.559305 4.547483 7.142995 8.325712 1.078546 4.602734 5.824784 8.115890 5.883013 6.888452 6.895807 3.157444 2.707690 3.810055 6.828054 6.192231 5.617891 7.977886 7.263648 9.225946 0.000000 4.885024 7.485465 4.876254 4.391494 5.011414 2.645145 5.002580 6.161121 4.676107 3.749397 3.523575 4.217471 5.272049 4.166999 2.142058 6.096045 5.170117 5.717675 3.380644 1.082995 6.031879 3.872896 2.144987 3.379934 5.711483 5.597938 4.791558 4.569410 2.816697 5.697228 3.711177 6.999017 5.518498 6.146271 0.000000 2.836634 4.062838 2.866043 5.610419 6.805244 4.588947 7.513499 7.168392 6.611138 5.112076 5.304468 4.086134 3.812389 4.055557 3.419105 3.477395 3.759236 6.577399 2.150207 3.870973 3.436703 1.081062 3.406554 2.154895 7.675455 6.933074 7.427364 6.086129 5.215897 4.331762 4.712799 3.809189 4.252144 6.245987 4.953937 0.000000 5.618248 6.312522 2.875784 6.058535 7.173177 4.575722 7.253756 7.992527 6.877860 4.893737 5.530475 4.616833 5.579110 3.863407 3.410614 5.872334 4.270938 7.613837 3.859644 2.148027 5.278364 3.403324 1.082046 2.154277 7.742883 7.681583 7.146463 5.674293 4.146979 6.350633 3.374662 6.797173 4.167941 7.867245 2.475408 4.300048 0.000000 6.539916 12.057495 9.689038 6.941222 3.132287 4.839270 2.099469 2.153899 4.475733 8.002701 5.218092 8.777676 9.132087 9.484713 5.857358 10.096088 10.427818 3.140681 6.585528 6.415608 10.687474 7.689285 7.545279 8.104785 1.078674 5.163395 4.663041 8.791497 7.582632 8.817791 9.452509 10.519147 11.073367 4.170389 6.186406 8.382114 8.153440 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229988 0.1065973 0.0965695 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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2667.6658297001 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 -0.0443648713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2829.6598223813 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 -0.0579716173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.3596825391 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 -0.0506996227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2870.8152598965 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 -0.0609392786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2952.0755120018 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 -0.0635890948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2860.1076078335 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 -0.0593094391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.2600790764 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 -0.0516731435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2829.6340014332 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 -0.0579670660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2827.3109194474 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 -0.0585392629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2800.6194276043 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 -0.0551549015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2811.3904137234 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 -0.0575595200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2810.9235270509 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 -0.0565811529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2816.0934106660 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 -0.0569546196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2812.1982114152 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 -0.0568656960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2813.9719798931 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 -0.0570288597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.0569002882 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 -0.0570820038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1643007169 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 -0.0570769094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1914783756 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 -0.0570766668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1884058645 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 -0.0570720832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.0867771002 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 -0.0570323007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1449595416 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 -0.0570648099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1627898187 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 -0.0570730182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.2536488322 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 -0.0570884244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.2917882635 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 -0.0570880589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.2671996575 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 -0.0570865650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.1677228731 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 -0.0570772307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.2331450168 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 -0.0570838904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.32D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.52D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20056817733 -2653.41119961057 -0.210631433240 -2653.74031950507 -0.329119894499 -2653.77294380897 -0.032624303897 -2653.79227330537 -0.019329496407 -2653.79287063145 -0.000597326080 -2653.79298527815 -0.000114646698 -2653.79299214850 -0.000006870348 -2653.79299277923 -0.000000630734 -2653.79299295192 -0.000000172689 -2653.79299296003 -0.000000008111 -2653.79299296173 -0.000000001696 -2653.79299296174 -0.000000000010 -2653.79299296174 -0.000000000005 -2653.79299296152 0.000000000219 -2653.79299296178 -0.000000000254 -2653.79299296161 0.000000000171 -2653.79299296 17 2.647074614319e+03 -1.196546673125e+04 3.812486086467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.52442315e-01 -2.25212726e+00 -1.57519167e+00 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 -0.001458479 -0.005356398 -0.014187999 0.004378428 0.012564756 -0.007042806 0.003866148 0.014349594 -0.000151186 0.006111745 -0.009674039 -0.003734488 0.010250541 -0.002806589 -0.006541793 -0.008440036 0.003437160 0.004897586 0.000430994 -0.006697722 0.017377898 -0.012868826 0.005284804 -0.006150543 0.005864273 -0.005760286 0.000081363 0.002643469 0.001983191 0.005784202 0.000799888 -0.006782050 -0.000330458 0.001237222 -0.000775009 0.001424042 0.000509005 -0.003414427 -0.003287765 0.000820845 0.000426867 0.005128007 0.000770868 0.001885807 0.001981415 0.000659635 -0.001307322 -0.005098443 0.001818641 0.003250915 0.003870251 0.007569256 0.002757415 -0.014907451 0.000262255 0.004428303 0.004349290 -0.001464012 -0.000337999 0.004830229 -0.002183161 -0.006143524 0.003436617 -0.000251327 0.003169664 -0.004643459 -0.000717389 0.000954523 0.005241024 -0.002477925 -0.006834486 -0.000317932 -0.017593315 0.000721950 0.008302937 -0.000335443 0.000223502 -0.001421408 -0.000619400 -0.000200842 0.001100575 0.001018166 -0.000844535 -0.000468672 -0.001384292 0.000660248 -0.000520352 -0.000265349 -0.000355138 -0.000127448 -0.000701414 -0.000360626 0.000811214 0.000092583 0.000642829 -0.001072372 0.000245096 0.001178593 -0.000070383 0.000969988 -0.000389703 0.000395009 -0.000024497 -0.001101387 0.000476625 0.000366282 0.000141470 -0.000326033 0.000506744 0.000978572 0.000509472 -0.000407203 0.000101922 0.000403239 0.017593315 0.005008192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79830503133 -2653.79834112895 -0.000036097617 -2653.79834113492 -0.000000005973 -2653.79834152378 -0.000000388854 -2653.79834153838 -0.000000014596 -2653.79834154256 -0.000000004187 -2653.79834154279 -0.000000000231 -2653.79834154280 -0.000000000004 -2653.79834154313 -0.000000000337 -2653.79834154298 0.000000000150 -2653.79834154 10 2.646242049723e+03 -1.189106729639e+04 3.775846078648e+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) PT326423.100S Thu Jul 22 17:45:00 2021 -2.21682294e-01 -2.31242367e+00 -1.82193255e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7983415 6.991E-9 5.222E-6 -18.2446281,3.4575334,14.7870947,-13.2001784,3.5271872,6.0862783 C01 [X(C17H13Cl3N4S1)] 2.1541486 -1.5568411 1.2852136 0.000006440 -0.000002980 -0.000000764 0.000000573 -0.000004173 0.000003970 -0.000005978 -0.000001902 -0.000007018 -0.000001328 -0.000000544 0.000008661 0.000001861 -0.000007611 0.000004476 -0.000002429 -0.000013470 -0.000005759 0.000001036 -0.000003302 -0.000004173 0.000002928 -0.000005232 -0.000008563 0.000003694 0.000001693 -0.000001120 0.000001501 0.000007718 0.000004313 0.000000664 0.000006229 0.000003051 -0.000000225 0.000002919 0.000011609 0.000003942 0.000001193 -0.000000999 -0.000005973 -0.000001872 0.000006560 0.000000924 0.000014798 0.000005706 0.000000742 -0.000008576 0.000006485 -0.000001801 0.000003244 -0.000001402 0.000004737 -0.000002063 -0.000005166 -0.000000119 -0.000003712 -0.000012397 -0.000004049 -0.000003661 -0.000004024 0.000005020 0.000011672 0.000004507 -0.000000738 -0.000005090 -0.000003281 -0.000005757 0.000002319 -0.000005661 -0.000001236 0.000008435 -0.000004566 0.000001444 -0.000000913 -0.000008210 0.000003811 -0.000002642 0.000004494 0.000001619 -0.000001702 0.000003837 -0.000000942 0.000002475 0.000009583 -0.000004737 0.000004758 0.000003799 0.000004187 -0.000001358 0.000007047 -0.000005195 0.000006116 0.000003693 0.000006493 -0.000002305 0.000004704 -0.000004092 0.000003682 0.000003491 0.000006472 -0.000007152 -0.000003002 -0.000006409 0.000004262 -0.000003115 0.000001730 -0.000002288 -0.000005663 -0.000008681 0.000004564 -0.000005345 -0.000000127 -0.000003528 -0.000009758 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-BELVIS7 PAULAPLA Optimization imibenconazole_cis CONF41 water 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_cis CONF41 water 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_cis/water/CONF41/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 1.7591 1.7688 1.7624 1.842 1.7892 1.3612 1.4485 1.3434 1.268 1.3979 1.3208 1.326 1.3631 1.5259 1.0921 1.0904 1.5129 1.0938 1.0889 1.3956 1.3987 1.393 1.0827 1.3918 1.0839 1.4041 1.4008 1.3898 1.0825 1.3897 1.082 1.0785 1.3909 1.3879 1.083 1.3869 1.0811 1.3913 1.082 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 107.3705 122.1575 109.6553 127.6407 127.6775 102.5029 102.6391 112.7376 108.3335 108.4115 109.9189 109.5499 107.7514 118.0403 102.0388 108.2199 109.5634 111.2643 106.8413 132.2307 108.6793 119.09 123.4643 117.76 118.7272 120.9583 120.3003 118.7169 121.1665 119.7657 119.0587 121.2617 120.5438 117.6979 118.9159 120.4335 120.6476 118.6963 120.6137 120.6691 110.3135 122.7442 126.9407 119.9601 118.1875 121.8456 121.4026 118.6196 119.9701 119.2743 119.2081 121.5163 118.4768 120.3599 121.1556 119.03 120.3325 120.6369 118.9285 119.5528 121.5134 114.8717 121.756 123.3714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -94.5884 145.3123 32.8501 24.758 -155.1971 173.3688 1.2471 -94.9484 143.1798 26.5115 75.6697 -46.2021 -162.8703 -1.3696 179.0637 -172.9429 7.4904 9.4183 -170.6304 76.3033 -111.9676 -0.7577 178.9141 0.835 -179.6209 -0.0223 -179.6881 -161.587 18.451 -40.6152 139.4228 77.6013 -102.3607 -22.5508 160.0212 93.557 -83.871 -148.5236 34.0484 -178.7955 3.0279 -1.3909 -179.5676 178.287 -2.82 0.7337 179.6268 0.7478 -178.6257 178.9527 -0.4208 0.5483 178.8999 -178.3525 -0.0008 -5.5038 173.533 -177.4601 1.5766 -174.2168 6.7875 -2.2 178.8043 -178.9976 0.5854 0.3745 179.9575 178.3607 -1.2226 0.01 -179.5733 178.9364 -2.0617 -0.1168 178.8851 1.3549 -178.3691 -179.6627 0.6132 178.3666 -0.7962 -0.627 -179.7898 -178.9668 0.1909 0.7564 179.9141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00426 0.00466 0.00565 0.00775 0.01220 0.01690 0.01701 0.01717 0.01764 0.01795 0.01945 0.02049 0.02188 0.02399 0.02424 0.02563 0.02599 0.02649 0.02783 0.02828 0.02894 0.02898 0.02969 0.03663 0.03709 0.04198 0.04749 0.05152 0.05390 0.05811 0.05879 0.07258 0.07340 0.09185 0.09241 0.11202 0.11205 0.11235 0.11537 0.11653 0.11897 0.11984 0.12194 0.12596 0.12620 0.12799 0.13600 0.15084 0.15121 0.15409 0.16071 0.16556 0.17424 0.17688 0.17997 0.18498 0.19128 0.19430 0.19528 0.20006 0.20886 0.22143 0.22509 0.23167 0.23836 0.24882 0.24999 0.25305 0.25341 0.26459 0.28845 0.29581 0.31160 0.32953 0.33386 0.33655 0.33908 0.34629 0.34731 0.35491 0.35704 0.35891 0.36076 0.36270 0.36276 0.36494 0.36582 0.37091 0.37467 0.37501 0.37805 0.39630 0.41221 0.41751 0.42211 0.42591 0.44944 0.46353 0.46443 0.46541 0.48551 0.48820 0.50554 0.51362 0.54663 0.77210 2.29054 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00021137 0.00000009 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32415 3.34261 3.33053 3.48080 3.38116 2.57238 2.73729 2.53865 2.39616 2.64164 2.49598 2.50576 2.57595 2.88353 2.06375 2.06048 2.85887 2.06702 2.05774 2.63737 2.64318 2.63241 2.04605 2.63007 2.04835 2.65338 2.64711 2.62628 2.04572 2.62617 2.04473 2.03816 2.62848 2.62280 2.04656 2.62086 2.04291 2.62919 2.04477 2.03840 1.87397 2.13205 1.91385 2.22775 2.22839 1.78901 1.79139 1.96764 1.89078 1.89214 1.91845 1.91201 1.88062 2.06019 1.78091 1.88879 1.91224 1.94193 1.86473 2.30786 1.89681 2.07851 2.15486 2.05530 2.07218 2.11112 2.09964 2.07200 2.11475 2.09031 2.07797 2.11642 2.10389 2.05422 2.07547 2.10196 2.10570 2.07164 2.10511 2.10607 1.92533 2.14229 2.21553 2.09370 2.06276 2.12661 2.11888 2.07030 2.09387 2.08173 2.08057 2.12086 2.06781 2.10068 2.11456 2.07747 2.10020 2.10551 2.07569 2.08659 2.12081 2.00489 2.12504 2.15324 -1.65088 2.53618 0.57334 0.43211 -2.70870 3.02586 0.02177 -1.65716 2.49896 0.46271 1.32069 -0.80638 -2.84262 -0.02390 3.12525 -3.01842 0.13073 0.16438 -2.97806 1.33174 -1.95420 -0.01322 3.12264 0.01457 -3.13498 -0.00039 -3.13615 -2.82023 0.32203 -0.70887 2.43339 1.35440 -1.78653 -0.39359 2.79290 1.63288 -1.46382 -2.59223 0.59426 -3.12057 0.05285 -0.02428 -3.13405 3.11169 -0.04922 0.01281 3.13508 0.01305 -3.11761 3.12331 -0.00734 0.00957 3.12239 -3.11284 -0.00001 -0.09606 3.02872 -3.09726 0.02752 -3.04066 0.11846 -0.03840 3.12072 -3.12410 0.01022 0.00654 3.14085 3.11298 -0.02134 0.00017 -3.13415 3.12303 -0.03598 -0.00204 3.12213 0.02365 -3.11313 -3.13571 0.01070 3.11308 -0.01390 -0.01094 -3.13792 -3.12356 0.00333 0.01320 3.14009 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00015 0.00015 0.00015 -0.00019 -0.00024 -0.00011 0.00001 0.00015 0.00018 0.00019 0.00001 0.00004 0.00006 -0.00002 0.00002 0.00011 0.00014 -0.00011 -0.00006 0.00031 0.00035 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00034 -0.00038 -0.00037 -0.00041 -0.00038 -0.00042 0.00015 0.00013 0.00013 0.00011 0.00014 0.00012 -0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00004 0.00000 -0.00008 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00015 0.00015 0.00015 -0.00019 -0.00024 -0.00011 0.00001 0.00015 0.00018 0.00019 0.00001 0.00004 0.00006 -0.00002 0.00002 0.00011 0.00014 -0.00011 -0.00006 0.00031 0.00035 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00034 -0.00038 -0.00037 -0.00041 -0.00038 -0.00042 0.00015 0.00013 0.00013 0.00011 0.00014 0.00012 -0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00004 0.00000 -0.00008 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 3.32413 3.34258 3.33051 3.48080 3.38115 2.57238 2.73729 2.53866 2.39615 2.64168 2.49598 2.50576 2.57595 2.88355 2.06375 2.06048 2.85886 2.06702 2.05773 2.63739 2.64317 2.63240 2.04604 2.63008 2.04835 2.65339 2.64710 2.62630 2.04572 2.62617 2.04473 2.03816 2.62847 2.62281 2.04656 2.62087 2.04291 2.62919 2.04477 2.03840 1.87403 2.13206 1.91384 2.22773 2.22838 1.78901 1.79139 1.96765 1.89076 1.89214 1.91842 1.91203 1.88061 2.06020 1.78089 1.88880 1.91225 1.94192 1.86474 2.30789 1.89677 2.07852 2.15486 2.05529 2.07218 2.11112 2.09963 2.07201 2.11475 2.09032 2.07796 2.11637 2.10391 2.05424 2.07548 2.10196 2.10569 2.07165 2.10509 2.10608 1.92534 2.14229 2.21553 2.09370 2.06278 2.12659 2.11886 2.07032 2.09387 2.08173 2.08059 2.12084 2.06782 2.10068 2.11455 2.07747 2.10020 2.10551 2.07570 2.08659 2.12080 2.00489 2.12504 2.15323 -1.65073 2.53633 0.57350 0.43192 -2.70894 3.02575 0.02177 -1.65702 2.49914 0.46291 1.32070 -0.80633 -2.84257 -0.02392 3.12527 -3.01832 0.13087 0.16427 -2.97812 1.33206 -1.95386 -0.01322 3.12262 0.01459 -3.13500 -0.00040 -3.13614 -2.82057 0.32165 -0.70924 2.43298 1.35402 -1.78695 -0.39344 2.79303 1.63301 -1.46371 -2.59209 0.59438 -3.12057 0.05286 -0.02426 -3.13402 3.11169 -0.04921 0.01279 3.13507 0.01305 -3.11761 3.12330 -0.00736 0.00957 3.12241 -3.11284 -0.00001 -0.09610 3.02872 -3.09734 0.02748 -3.04065 0.11846 -0.03836 3.12075 -3.12411 0.01020 0.00653 3.14084 3.11299 -0.02133 0.00017 -3.13415 3.12308 -0.03594 -0.00203 3.12214 0.02363 -3.11315 -3.13571 0.01070 3.11310 -0.01387 -0.01092 -3.13790 -3.12357 0.00332 0.01319 3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000802 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.164696e-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 1.7591 1.7688 1.7624 1.842 1.7892 1.3612 1.4485 1.3434 1.268 1.3979 1.3208 1.326 1.3631 1.5259 1.0921 1.0904 1.5129 1.0938 1.0889 1.3956 1.3987 1.393 1.0827 1.3918 1.0839 1.4041 1.4008 1.3898 1.0825 1.3897 1.082 1.0785 1.3909 1.3879 1.083 1.3869 1.0811 1.3913 1.082 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 107.3705 122.1575 109.6553 127.6407 127.6775 102.5029 102.6391 112.7376 108.3335 108.4115 109.9189 109.5499 107.7514 118.0403 102.0388 108.2199 109.5634 111.2643 106.8413 132.2307 108.6793 119.09 123.4643 117.76 118.7272 120.9583 120.3003 118.7169 121.1665 119.7657 119.0587 121.2617 120.5438 117.6979 118.9159 120.4335 120.6476 118.6963 120.6137 120.6691 110.3135 122.7442 126.9407 119.9601 118.1875 121.8456 121.4026 118.6196 119.9701 119.2743 119.2081 121.5163 118.4768 120.3599 121.1556 119.03 120.3325 120.6369 118.9285 119.5528 121.5134 114.8717 121.756 123.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -94.5884 145.3123 32.8501 24.758 -155.1971 173.3688 1.2471 -94.9484 143.1798 26.5115 75.6697 -46.2021 -162.8703 -1.3696 179.0637 -172.9429 7.4904 9.4183 -170.6304 76.3033 -111.9676 -0.7577 178.9141 0.835 -179.6209 -0.0223 -179.6881 -161.587 18.451 -40.6152 139.4228 77.6013 -102.3607 -22.5508 160.0212 93.557 -83.871 -148.5236 34.0484 -178.7955 3.0279 -1.3909 -179.5676 178.287 -2.82 0.7337 179.6268 0.7478 -178.6257 178.9527 -0.4208 0.5483 178.8999 -178.3525 -0.0008 -5.5038 173.533 -177.4601 1.5766 -174.2168 6.7875 -2.2 178.8043 -178.9976 0.5854 0.3745 179.9575 178.3607 -1.2226 0.01 -179.5733 178.9364 -2.0617 -0.1168 178.8851 1.3549 -178.3691 -179.6627 0.6132 178.3666 -0.7962 -0.627 -179.7898 -178.9668 0.1909 0.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2815.2331450168 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 -0.0570838904 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.945871 0.000000 5.415585 4.383959 0.000000 3.878117 7.170910 7.144798 0.000000 4.449200 9.920003 8.533666 4.002984 0.000000 3.028735 7.558593 5.949082 2.803366 2.739749 0.000000 5.450975 10.796256 8.915978 4.979083 1.361244 3.304795 0.000000 4.930254 10.775626 9.016719 5.907457 2.190838 4.083110 2.262120 0.000000 4.294605 9.240510 8.289001 2.697871 1.448511 2.411955 2.459698 3.594472 0.000000 4.375513 6.062907 6.017697 1.841958 5.391926 3.340544 6.148229 7.178065 4.217839 0.000000 3.344767 7.823955 6.853217 1.789231 2.476922 1.267993 3.349847 4.303791 1.525898 2.926090 0.000000 3.991892 4.551644 5.026356 2.881224 6.251949 3.946958 7.087444 7.759700 5.238545 1.512850 3.820372 0.000000 3.520649 4.025462 5.375672 3.227120 6.481135 4.451627 7.498280 7.816064 5.531611 2.562232 4.233722 1.395638 0.000000 4.816355 4.021878 4.168721 4.139986 7.240185 4.687583 7.920380 8.640344 6.325544 2.493246 4.839974 1.398710 2.404308 0.000000 2.744588 6.422134 4.555263 3.338074 4.079187 1.397897 4.580269 5.100605 3.757305 3.176534 2.393473 3.300739 3.868924 3.734207 0.000000 3.989781 2.732099 4.971564 4.603105 7.599129 5.490728 8.609952 8.705642 6.775960 3.836122 5.457674 2.426617 1.393011 2.784836 4.677885 0.000000 5.188141 2.731142 3.634075 5.290734 8.268212 5.693467 8.990326 9.467797 7.448585 3.790839 5.949870 2.430710 2.790026 1.391774 4.576382 2.425278 0.000000 4.079257 9.909675 8.587045 4.708992 1.343397 3.305190 2.210859 1.325990 2.505930 6.109518 3.247045 6.716274 6.710777 7.716235 4.427230 7.672026 8.580566 0.000000 1.759063 5.476155 4.008721 3.845093 4.772363 2.441889 5.473659 5.466885 4.525525 3.690837 3.208807 3.264510 3.365172 3.698034 1.404109 3.854085 4.162407 4.766177 0.000000 4.030389 6.569034 4.019045 4.215832 5.061613 2.430350 5.269894 6.065315 4.743111 3.534940 3.419130 3.652131 4.548817 3.596811 1.400792 5.241054 4.443023 5.557415 2.400454 0.000000 4.799876 1.768831 4.097742 5.456349 8.403632 6.017318 9.278157 9.473698 7.620443 4.294367 6.187262 2.783050 2.396688 2.392858 4.966844 1.389769 1.389710 8.536531 4.207282 5.175267 0.000000 2.709328 4.576599 2.719265 4.967679 6.127581 3.718742 6.741593 6.656711 5.899705 4.398134 4.534259 3.573836 3.643252 3.531332 2.442777 3.660723 3.563192 6.067753 1.390930 2.789929 3.605014 0.000000 4.536239 5.842309 2.731447 5.251183 6.354713 3.704641 6.574288 7.162186 6.063781 4.251840 4.678822 3.918866 4.754874 3.407104 2.431993 5.101029 3.875971 6.711880 2.777621 1.387924 4.696242 2.424133 0.000000 3.997761 4.797872 1.762439 5.552652 6.790444 4.186670 7.199236 7.404461 6.533730 4.621552 5.112339 3.868261 4.333222 3.362597 2.793186 4.346805 3.385915 6.912263 2.386996 2.395037 3.887407 1.386898 1.391308 0.000000 5.637685 11.243195 9.177155 5.968775 2.091892 4.011009 1.320815 1.363136 3.486471 7.130852 4.273303 7.898877 8.185771 8.696549 5.124619 9.176441 9.647239 2.099377 5.809733 5.852995 9.843167 7.001900 7.039217 7.530311 0.000000 4.397069 9.330703 8.855045 2.718616 2.070267 3.214436 3.263187 3.974519 1.092087 4.486531 2.157888 5.433140 5.499977 6.660261 4.443818 6.739424 7.727276 2.739465 4.973051 5.554768 7.738339 6.347705 6.810902 7.130867 4.130207 0.000000 5.285771 9.897463 8.853710 3.041571 2.069960 3.009517 2.569431 4.238581 1.090357 4.417014 2.151914 5.651407 6.130316 6.672556 4.337371 7.441416 7.901696 3.336873 5.303481 5.084655 8.215104 6.633615 6.451701 7.103216 3.809277 1.762848 0.000000 5.369591 6.497439 6.845435 2.330172 6.104972 4.306544 6.847537 8.022881 4.806865 1.093818 3.721128 2.143212 3.095531 2.953935 4.249030 4.323536 4.219723 6.913219 4.774036 4.494750 4.756826 5.418979 5.157064 5.569839 7.919780 4.967673 4.831207 0.000000 4.685237 6.512102 5.739043 2.415112 5.268071 3.033129 5.802260 7.026918 4.215231 1.088907 2.897949 2.160862 3.401285 2.651427 2.817192 4.554119 4.022706 6.093523 3.667497 2.818451 4.779481 4.340116 3.628158 4.298968 6.807108 4.729897 4.284109 1.752801 0.000000 3.296745 4.867801 6.252158 2.804233 5.999936 4.375247 7.135621 7.359410 5.019998 2.795927 3.922392 2.155196 1.082721 3.391959 4.103732 2.135915 3.872596 6.173124 3.624278 5.027238 3.372659 4.196362 5.453279 5.074486 7.815828 4.803058 5.677792 3.272671 3.751159 0.000000 5.490113 4.870064 4.308533 4.449392 7.381620 4.788045 7.900283 8.847862 6.473227 2.671832 5.012648 2.153295 3.389102 1.083938 3.869082 3.868657 2.139491 7.994776 4.161444 3.374251 3.373109 4.023179 3.175044 3.524602 8.738881 6.939481 6.671351 3.019321 2.429847 4.293179 0.000000 4.149042 2.872424 5.627703 5.191975 7.996562 6.120435 9.092550 8.961680 7.236362 4.713658 6.034604 3.407199 2.154090 3.867341 5.394153 1.082546 3.405324 7.918683 4.408505 6.102633 2.153419 4.228132 5.978254 5.094693 9.572199 7.071236 7.985038 5.175883 5.500515 2.461652 4.951107 0.000000 6.054722 2.871046 3.351341 6.244821 9.093831 6.436625 9.719377 10.235784 8.323285 4.647544 6.806560 3.411632 3.872001 2.154436 5.233246 3.404981 1.082023 9.423546 4.875458 4.847807 2.153156 4.072390 4.025685 3.569946 10.355922 8.677033 8.731317 5.022308 4.707900 4.954516 2.469320 4.297954 0.000000 3.551380 9.422327 8.522879 4.561093 2.129644 3.575689 3.237020 2.154183 2.824747 6.028295 3.382452 6.476806 6.255394 7.559305 4.547483 7.142995 8.325712 1.078546 4.602734 5.824784 8.115890 5.883013 6.888452 6.895807 3.157444 2.707690 3.810055 6.828054 6.192231 5.617891 7.977886 7.263648 9.225946 0.000000 4.885024 7.485465 4.876254 4.391494 5.011414 2.645145 5.002580 6.161121 4.676107 3.749397 3.523575 4.217471 5.272049 4.166999 2.142058 6.096045 5.170117 5.717675 3.380644 1.082995 6.031879 3.872896 2.144987 3.379934 5.711483 5.597938 4.791558 4.569410 2.816697 5.697228 3.711177 6.999017 5.518498 6.146271 0.000000 2.836634 4.062838 2.866043 5.610419 6.805244 4.588947 7.513499 7.168392 6.611138 5.112076 5.304468 4.086134 3.812389 4.055557 3.419105 3.477395 3.759236 6.577399 2.150207 3.870973 3.436703 1.081062 3.406554 2.154895 7.675455 6.933074 7.427364 6.086129 5.215897 4.331762 4.712799 3.809189 4.252144 6.245987 4.953937 0.000000 5.618248 6.312522 2.875784 6.058535 7.173177 4.575722 7.253756 7.992527 6.877860 4.893737 5.530475 4.616833 5.579110 3.863407 3.410614 5.872334 4.270938 7.613837 3.859644 2.148027 5.278364 3.403324 1.082046 2.154277 7.742883 7.681583 7.146463 5.674293 4.146979 6.350633 3.374662 6.797173 4.167941 7.867245 2.475408 4.300048 0.000000 6.539916 12.057495 9.689038 6.941222 3.132287 4.839270 2.099469 2.153899 4.475733 8.002701 5.218092 8.777676 9.132087 9.484713 5.857358 10.096088 10.427818 3.140681 6.585528 6.415608 10.687474 7.689285 7.545279 8.104785 1.078674 5.163395 4.663041 8.791497 7.582632 8.817791 9.452509 10.519147 11.073367 4.170389 6.186406 8.382114 8.153440 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229988 0.1065973 0.0965695 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= 1.32D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.52D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79834154292 -2653.79834154287 0.000000000052 -2653.79834154 2 2.646242049471e+03 -1.189106729057e+04 3.775846073076e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11717 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.43D+02 6.24D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.45D+01 1.22D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.60D-01 6.41D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 2.95D-03 4.27D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.02D-05 1.97D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.56D-08 9.30D-06. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.40D-11 5.17D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 5.89D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 402.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.304 -49.442 360.914 -17.721 -19.669 392.274 479.595 -56.452 401.605 -18.982 -28.782 449.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124885.400S Thu Jul 22 19:55:14 2021 -2.21682299e-01 -2.31242359e+00 -1.82193255e+00 4.55304295e+02 -4.94417124e+01 3.60913735e+02 -1.77210714e+01 -1.96687528e+01 3.92273876e+02 -4.4832 -0.0020 -0.0018 0.0009 2.6253 6.1919 15.0776 25.5248 32.7806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2036 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-0.000001902 -0.000007018 -0.000001332 -0.000000542 0.000008663 0.000001861 -0.000007615 0.000004478 -0.000002435 -0.000013472 -0.000005759 0.000001026 -0.000003301 -0.000004171 0.000002929 -0.000005233 -0.000008554 0.000003695 0.000001704 -0.000001120 0.000001508 0.000007724 0.000004316 0.000000673 0.000006219 0.000003050 -0.000000231 0.000002912 0.000011604 0.000003940 0.000001192 -0.000000994 -0.000005971 -0.000001869 0.000006560 0.000000927 0.000014805 0.000005703 0.000000744 -0.000008566 0.000006486 -0.000001801 0.000003242 -0.000001403 0.000004727 -0.000002059 -0.000005168 -0.000000116 -0.000003706 -0.000012401 -0.000004048 -0.000003658 -0.000004018 0.000005017 0.000011663 0.000004504 -0.000000739 -0.000005093 -0.000003283 -0.000005757 0.000002320 -0.000005661 -0.000001239 0.000008430 -0.000004568 0.000001452 -0.000000913 -0.000008219 0.000003812 -0.000002645 0.000004492 0.000001620 -0.000001703 0.000003839 -0.000000943 0.000002476 0.000009583 -0.000004737 0.000004758 0.000003799 0.000004186 -0.000001361 0.000007045 -0.000005196 0.000006116 0.000003694 0.000006493 -0.000002305 0.000004705 -0.000004093 0.000003682 0.000003491 0.000006475 -0.000007152 -0.000003005 -0.000006410 0.000004261 -0.000003114 0.000001729 -0.000002289 -0.000005661 -0.000008681 0.000004564 -0.000005345 -0.000000124 -0.000003528 -0.000009759 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 22-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF41 water 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 2815.2331450168 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 -0.0570838904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.945871 0.000000 5.415585 4.383959 0.000000 3.878117 7.170910 7.144798 0.000000 4.449200 9.920003 8.533666 4.002984 0.000000 3.028735 7.558593 5.949082 2.803366 2.739749 0.000000 5.450975 10.796256 8.915978 4.979083 1.361244 3.304795 0.000000 4.930254 10.775626 9.016719 5.907457 2.190838 4.083110 2.262120 0.000000 4.294605 9.240510 8.289001 2.697871 1.448511 2.411955 2.459698 3.594472 0.000000 4.375513 6.062907 6.017697 1.841958 5.391926 3.340544 6.148229 7.178065 4.217839 0.000000 3.344767 7.823955 6.853217 1.789231 2.476922 1.267993 3.349847 4.303791 1.525898 2.926090 0.000000 3.991892 4.551644 5.026356 2.881224 6.251949 3.946958 7.087444 7.759700 5.238545 1.512850 3.820372 0.000000 3.520649 4.025462 5.375672 3.227120 6.481135 4.451627 7.498280 7.816064 5.531611 2.562232 4.233722 1.395638 0.000000 4.816355 4.021878 4.168721 4.139986 7.240185 4.687583 7.920380 8.640344 6.325544 2.493246 4.839974 1.398710 2.404308 0.000000 2.744588 6.422134 4.555263 3.338074 4.079187 1.397897 4.580269 5.100605 3.757305 3.176534 2.393473 3.300739 3.868924 3.734207 0.000000 3.989781 2.732099 4.971564 4.603105 7.599129 5.490728 8.609952 8.705642 6.775960 3.836122 5.457674 2.426617 1.393011 2.784836 4.677885 0.000000 5.188141 2.731142 3.634075 5.290734 8.268212 5.693467 8.990326 9.467797 7.448585 3.790839 5.949870 2.430710 2.790026 1.391774 4.576382 2.425278 0.000000 4.079257 9.909675 8.587045 4.708992 1.343397 3.305190 2.210859 1.325990 2.505930 6.109518 3.247045 6.716274 6.710777 7.716235 4.427230 7.672026 8.580566 0.000000 1.759063 5.476155 4.008721 3.845093 4.772363 2.441889 5.473659 5.466885 4.525525 3.690837 3.208807 3.264510 3.365172 3.698034 1.404109 3.854085 4.162407 4.766177 0.000000 4.030389 6.569034 4.019045 4.215832 5.061613 2.430350 5.269894 6.065315 4.743111 3.534940 3.419130 3.652131 4.548817 3.596811 1.400792 5.241054 4.443023 5.557415 2.400454 0.000000 4.799876 1.768831 4.097742 5.456349 8.403632 6.017318 9.278157 9.473698 7.620443 4.294367 6.187262 2.783050 2.396688 2.392858 4.966844 1.389769 1.389710 8.536531 4.207282 5.175267 0.000000 2.709328 4.576599 2.719265 4.967679 6.127581 3.718742 6.741593 6.656711 5.899705 4.398134 4.534259 3.573836 3.643252 3.531332 2.442777 3.660723 3.563192 6.067753 1.390930 2.789929 3.605014 0.000000 4.536239 5.842309 2.731447 5.251183 6.354713 3.704641 6.574288 7.162186 6.063781 4.251840 4.678822 3.918866 4.754874 3.407104 2.431993 5.101029 3.875971 6.711880 2.777621 1.387924 4.696242 2.424133 0.000000 3.997761 4.797872 1.762439 5.552652 6.790444 4.186670 7.199236 7.404461 6.533730 4.621552 5.112339 3.868261 4.333222 3.362597 2.793186 4.346805 3.385915 6.912263 2.386996 2.395037 3.887407 1.386898 1.391308 0.000000 5.637685 11.243195 9.177155 5.968775 2.091892 4.011009 1.320815 1.363136 3.486471 7.130852 4.273303 7.898877 8.185771 8.696549 5.124619 9.176441 9.647239 2.099377 5.809733 5.852995 9.843167 7.001900 7.039217 7.530311 0.000000 4.397069 9.330703 8.855045 2.718616 2.070267 3.214436 3.263187 3.974519 1.092087 4.486531 2.157888 5.433140 5.499977 6.660261 4.443818 6.739424 7.727276 2.739465 4.973051 5.554768 7.738339 6.347705 6.810902 7.130867 4.130207 0.000000 5.285771 9.897463 8.853710 3.041571 2.069960 3.009517 2.569431 4.238581 1.090357 4.417014 2.151914 5.651407 6.130316 6.672556 4.337371 7.441416 7.901696 3.336873 5.303481 5.084655 8.215104 6.633615 6.451701 7.103216 3.809277 1.762848 0.000000 5.369591 6.497439 6.845435 2.330172 6.104972 4.306544 6.847537 8.022881 4.806865 1.093818 3.721128 2.143212 3.095531 2.953935 4.249030 4.323536 4.219723 6.913219 4.774036 4.494750 4.756826 5.418979 5.157064 5.569839 7.919780 4.967673 4.831207 0.000000 4.685237 6.512102 5.739043 2.415112 5.268071 3.033129 5.802260 7.026918 4.215231 1.088907 2.897949 2.160862 3.401285 2.651427 2.817192 4.554119 4.022706 6.093523 3.667497 2.818451 4.779481 4.340116 3.628158 4.298968 6.807108 4.729897 4.284109 1.752801 0.000000 3.296745 4.867801 6.252158 2.804233 5.999936 4.375247 7.135621 7.359410 5.019998 2.795927 3.922392 2.155196 1.082721 3.391959 4.103732 2.135915 3.872596 6.173124 3.624278 5.027238 3.372659 4.196362 5.453279 5.074486 7.815828 4.803058 5.677792 3.272671 3.751159 0.000000 5.490113 4.870064 4.308533 4.449392 7.381620 4.788045 7.900283 8.847862 6.473227 2.671832 5.012648 2.153295 3.389102 1.083938 3.869082 3.868657 2.139491 7.994776 4.161444 3.374251 3.373109 4.023179 3.175044 3.524602 8.738881 6.939481 6.671351 3.019321 2.429847 4.293179 0.000000 4.149042 2.872424 5.627703 5.191975 7.996562 6.120435 9.092550 8.961680 7.236362 4.713658 6.034604 3.407199 2.154090 3.867341 5.394153 1.082546 3.405324 7.918683 4.408505 6.102633 2.153419 4.228132 5.978254 5.094693 9.572199 7.071236 7.985038 5.175883 5.500515 2.461652 4.951107 0.000000 6.054722 2.871046 3.351341 6.244821 9.093831 6.436625 9.719377 10.235784 8.323285 4.647544 6.806560 3.411632 3.872001 2.154436 5.233246 3.404981 1.082023 9.423546 4.875458 4.847807 2.153156 4.072390 4.025685 3.569946 10.355922 8.677033 8.731317 5.022308 4.707900 4.954516 2.469320 4.297954 0.000000 3.551380 9.422327 8.522879 4.561093 2.129644 3.575689 3.237020 2.154183 2.824747 6.028295 3.382452 6.476806 6.255394 7.559305 4.547483 7.142995 8.325712 1.078546 4.602734 5.824784 8.115890 5.883013 6.888452 6.895807 3.157444 2.707690 3.810055 6.828054 6.192231 5.617891 7.977886 7.263648 9.225946 0.000000 4.885024 7.485465 4.876254 4.391494 5.011414 2.645145 5.002580 6.161121 4.676107 3.749397 3.523575 4.217471 5.272049 4.166999 2.142058 6.096045 5.170117 5.717675 3.380644 1.082995 6.031879 3.872896 2.144987 3.379934 5.711483 5.597938 4.791558 4.569410 2.816697 5.697228 3.711177 6.999017 5.518498 6.146271 0.000000 2.836634 4.062838 2.866043 5.610419 6.805244 4.588947 7.513499 7.168392 6.611138 5.112076 5.304468 4.086134 3.812389 4.055557 3.419105 3.477395 3.759236 6.577399 2.150207 3.870973 3.436703 1.081062 3.406554 2.154895 7.675455 6.933074 7.427364 6.086129 5.215897 4.331762 4.712799 3.809189 4.252144 6.245987 4.953937 0.000000 5.618248 6.312522 2.875784 6.058535 7.173177 4.575722 7.253756 7.992527 6.877860 4.893737 5.530475 4.616833 5.579110 3.863407 3.410614 5.872334 4.270938 7.613837 3.859644 2.148027 5.278364 3.403324 1.082046 2.154277 7.742883 7.681583 7.146463 5.674293 4.146979 6.350633 3.374662 6.797173 4.167941 7.867245 2.475408 4.300048 0.000000 6.539916 12.057495 9.689038 6.941222 3.132287 4.839270 2.099469 2.153899 4.475733 8.002701 5.218092 8.777676 9.132087 9.484713 5.857358 10.096088 10.427818 3.140681 6.585528 6.415608 10.687474 7.689285 7.545279 8.104785 1.078674 5.163395 4.663041 8.791497 7.582632 8.817791 9.452509 10.519147 11.073367 4.170389 6.186406 8.382114 8.153440 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229988 0.1065973 0.0965695 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= 1.32D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.52D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79834154291 -2653.79834154 1 2.646242049671e+03 -1.189106728997e+04 3.775846072284e+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. PT1113.300S Thu Jul 22 19:56:30 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7983415 RMSD=4.881e-09 Dipole=2.1541487,-1.5568411,1.2852135 Quadrupole=-18.2446269,3.4575338,14.7870932,-13.200178,3.5271879,6.0862784 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.9389798794 -0.2169532448 -1.906292086 0 3.7088224225 3.4893677113 -1.7858794061 0 0.2528226824 4.3345232921 0.7755416616 0 0.9244169093 -2.7656442581 0.3457554455 0 -3.002082385 -3.5346116258 0.2225874426 0 -1.4510950571 -1.3648449897 0.8493055645 0 -3.9142892803 -3.5344413726 1.2329649359 0 -4.8844873596 -2.9236589158 -0.7171242091 0 -1.5882501776 -3.7412836948 0.4603882457 0 1.868156408 -1.4454730796 1.2171421251 0 -0.8155717248 -2.4325309856 0.5963969096 0 2.3070669642 -0.2388584378 0.4170457004 0 2.4549391782 -0.2479599095 -0.9707062988 0 2.6291807883 0.9267927078 1.1198188367 0 -0.9621561515 -0.0553399256 0.8334358632 0 2.8865426237 0.8873465026 -1.6528192058 0 3.0748878834 2.0670336166 0.4578298097 0 -3.5944359294 -3.152631642 -0.9210578809 0 -0.7399331219 0.6248901624 -0.3746317454 0 -0.8432184446 0.674598205 2.0230843772 0 3.1856007297 2.0342197818 -0.9270746761 0 -0.3808184348 1.9683157733 -0.4051212265 0 -0.473297072 2.0123020901 2.0168473271 0 -0.2441175457 2.6437493679 0.7984515321 0 -5.0243881544 -3.171856411 0.6159043387 0 -1.1830465326 -4.3283733193 -0.3665276735 0 -1.4746034637 -4.3285223889 1.3720429064 0 2.7482235288 -1.9900162816 1.5712488518 0 1.3037211484 -1.1497854066 2.1001484484 0 2.2064004165 -1.1342811948 -1.5407478642 0 2.5148890559 0.9544429147 2.1973602549 0 2.9770623322 0.8776456426 -2.7315304332 0 3.3047105575 2.9695590976 1.0086510284 0 -3.0600558841 -3.0648615438 -1.8537933009 0 -1.0306970141 0.1695037131 2.9625573328 0 -0.1980199602 2.4637643176 -1.3484185686 0 -0.3611146544 2.5525856704 2.9476168142 0 -5.9637029397 -3.0883962826 1.1396032804 Gaussian 16 22-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 scrf=(smd,Solvent=Water) 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_cis/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_cis CONF41 water 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 2815.2331450168 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 -0.0570838904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.945871 0.000000 5.415585 4.383959 0.000000 3.878117 7.170910 7.144798 0.000000 4.449200 9.920003 8.533666 4.002984 0.000000 3.028735 7.558593 5.949082 2.803366 2.739749 0.000000 5.450975 10.796256 8.915978 4.979083 1.361244 3.304795 0.000000 4.930254 10.775626 9.016719 5.907457 2.190838 4.083110 2.262120 0.000000 4.294605 9.240510 8.289001 2.697871 1.448511 2.411955 2.459698 3.594472 0.000000 4.375513 6.062907 6.017697 1.841958 5.391926 3.340544 6.148229 7.178065 4.217839 0.000000 3.344767 7.823955 6.853217 1.789231 2.476922 1.267993 3.349847 4.303791 1.525898 2.926090 0.000000 3.991892 4.551644 5.026356 2.881224 6.251949 3.946958 7.087444 7.759700 5.238545 1.512850 3.820372 0.000000 3.520649 4.025462 5.375672 3.227120 6.481135 4.451627 7.498280 7.816064 5.531611 2.562232 4.233722 1.395638 0.000000 4.816355 4.021878 4.168721 4.139986 7.240185 4.687583 7.920380 8.640344 6.325544 2.493246 4.839974 1.398710 2.404308 0.000000 2.744588 6.422134 4.555263 3.338074 4.079187 1.397897 4.580269 5.100605 3.757305 3.176534 2.393473 3.300739 3.868924 3.734207 0.000000 3.989781 2.732099 4.971564 4.603105 7.599129 5.490728 8.609952 8.705642 6.775960 3.836122 5.457674 2.426617 1.393011 2.784836 4.677885 0.000000 5.188141 2.731142 3.634075 5.290734 8.268212 5.693467 8.990326 9.467797 7.448585 3.790839 5.949870 2.430710 2.790026 1.391774 4.576382 2.425278 0.000000 4.079257 9.909675 8.587045 4.708992 1.343397 3.305190 2.210859 1.325990 2.505930 6.109518 3.247045 6.716274 6.710777 7.716235 4.427230 7.672026 8.580566 0.000000 1.759063 5.476155 4.008721 3.845093 4.772363 2.441889 5.473659 5.466885 4.525525 3.690837 3.208807 3.264510 3.365172 3.698034 1.404109 3.854085 4.162407 4.766177 0.000000 4.030389 6.569034 4.019045 4.215832 5.061613 2.430350 5.269894 6.065315 4.743111 3.534940 3.419130 3.652131 4.548817 3.596811 1.400792 5.241054 4.443023 5.557415 2.400454 0.000000 4.799876 1.768831 4.097742 5.456349 8.403632 6.017318 9.278157 9.473698 7.620443 4.294367 6.187262 2.783050 2.396688 2.392858 4.966844 1.389769 1.389710 8.536531 4.207282 5.175267 0.000000 2.709328 4.576599 2.719265 4.967679 6.127581 3.718742 6.741593 6.656711 5.899705 4.398134 4.534259 3.573836 3.643252 3.531332 2.442777 3.660723 3.563192 6.067753 1.390930 2.789929 3.605014 0.000000 4.536239 5.842309 2.731447 5.251183 6.354713 3.704641 6.574288 7.162186 6.063781 4.251840 4.678822 3.918866 4.754874 3.407104 2.431993 5.101029 3.875971 6.711880 2.777621 1.387924 4.696242 2.424133 0.000000 3.997761 4.797872 1.762439 5.552652 6.790444 4.186670 7.199236 7.404461 6.533730 4.621552 5.112339 3.868261 4.333222 3.362597 2.793186 4.346805 3.385915 6.912263 2.386996 2.395037 3.887407 1.386898 1.391308 0.000000 5.637685 11.243195 9.177155 5.968775 2.091892 4.011009 1.320815 1.363136 3.486471 7.130852 4.273303 7.898877 8.185771 8.696549 5.124619 9.176441 9.647239 2.099377 5.809733 5.852995 9.843167 7.001900 7.039217 7.530311 0.000000 4.397069 9.330703 8.855045 2.718616 2.070267 3.214436 3.263187 3.974519 1.092087 4.486531 2.157888 5.433140 5.499977 6.660261 4.443818 6.739424 7.727276 2.739465 4.973051 5.554768 7.738339 6.347705 6.810902 7.130867 4.130207 0.000000 5.285771 9.897463 8.853710 3.041571 2.069960 3.009517 2.569431 4.238581 1.090357 4.417014 2.151914 5.651407 6.130316 6.672556 4.337371 7.441416 7.901696 3.336873 5.303481 5.084655 8.215104 6.633615 6.451701 7.103216 3.809277 1.762848 0.000000 5.369591 6.497439 6.845435 2.330172 6.104972 4.306544 6.847537 8.022881 4.806865 1.093818 3.721128 2.143212 3.095531 2.953935 4.249030 4.323536 4.219723 6.913219 4.774036 4.494750 4.756826 5.418979 5.157064 5.569839 7.919780 4.967673 4.831207 0.000000 4.685237 6.512102 5.739043 2.415112 5.268071 3.033129 5.802260 7.026918 4.215231 1.088907 2.897949 2.160862 3.401285 2.651427 2.817192 4.554119 4.022706 6.093523 3.667497 2.818451 4.779481 4.340116 3.628158 4.298968 6.807108 4.729897 4.284109 1.752801 0.000000 3.296745 4.867801 6.252158 2.804233 5.999936 4.375247 7.135621 7.359410 5.019998 2.795927 3.922392 2.155196 1.082721 3.391959 4.103732 2.135915 3.872596 6.173124 3.624278 5.027238 3.372659 4.196362 5.453279 5.074486 7.815828 4.803058 5.677792 3.272671 3.751159 0.000000 5.490113 4.870064 4.308533 4.449392 7.381620 4.788045 7.900283 8.847862 6.473227 2.671832 5.012648 2.153295 3.389102 1.083938 3.869082 3.868657 2.139491 7.994776 4.161444 3.374251 3.373109 4.023179 3.175044 3.524602 8.738881 6.939481 6.671351 3.019321 2.429847 4.293179 0.000000 4.149042 2.872424 5.627703 5.191975 7.996562 6.120435 9.092550 8.961680 7.236362 4.713658 6.034604 3.407199 2.154090 3.867341 5.394153 1.082546 3.405324 7.918683 4.408505 6.102633 2.153419 4.228132 5.978254 5.094693 9.572199 7.071236 7.985038 5.175883 5.500515 2.461652 4.951107 0.000000 6.054722 2.871046 3.351341 6.244821 9.093831 6.436625 9.719377 10.235784 8.323285 4.647544 6.806560 3.411632 3.872001 2.154436 5.233246 3.404981 1.082023 9.423546 4.875458 4.847807 2.153156 4.072390 4.025685 3.569946 10.355922 8.677033 8.731317 5.022308 4.707900 4.954516 2.469320 4.297954 0.000000 3.551380 9.422327 8.522879 4.561093 2.129644 3.575689 3.237020 2.154183 2.824747 6.028295 3.382452 6.476806 6.255394 7.559305 4.547483 7.142995 8.325712 1.078546 4.602734 5.824784 8.115890 5.883013 6.888452 6.895807 3.157444 2.707690 3.810055 6.828054 6.192231 5.617891 7.977886 7.263648 9.225946 0.000000 4.885024 7.485465 4.876254 4.391494 5.011414 2.645145 5.002580 6.161121 4.676107 3.749397 3.523575 4.217471 5.272049 4.166999 2.142058 6.096045 5.170117 5.717675 3.380644 1.082995 6.031879 3.872896 2.144987 3.379934 5.711483 5.597938 4.791558 4.569410 2.816697 5.697228 3.711177 6.999017 5.518498 6.146271 0.000000 2.836634 4.062838 2.866043 5.610419 6.805244 4.588947 7.513499 7.168392 6.611138 5.112076 5.304468 4.086134 3.812389 4.055557 3.419105 3.477395 3.759236 6.577399 2.150207 3.870973 3.436703 1.081062 3.406554 2.154895 7.675455 6.933074 7.427364 6.086129 5.215897 4.331762 4.712799 3.809189 4.252144 6.245987 4.953937 0.000000 5.618248 6.312522 2.875784 6.058535 7.173177 4.575722 7.253756 7.992527 6.877860 4.893737 5.530475 4.616833 5.579110 3.863407 3.410614 5.872334 4.270938 7.613837 3.859644 2.148027 5.278364 3.403324 1.082046 2.154277 7.742883 7.681583 7.146463 5.674293 4.146979 6.350633 3.374662 6.797173 4.167941 7.867245 2.475408 4.300048 0.000000 6.539916 12.057495 9.689038 6.941222 3.132287 4.839270 2.099469 2.153899 4.475733 8.002701 5.218092 8.777676 9.132087 9.484713 5.857358 10.096088 10.427818 3.140681 6.585528 6.415608 10.687474 7.689285 7.545279 8.104785 1.078674 5.163395 4.663041 8.791497 7.582632 8.817791 9.452509 10.519147 11.073367 4.170389 6.186406 8.382114 8.153440 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229988 0.1065973 0.0965695 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= 1.32D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.52D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79834154291 -2653.79834154297 -0.000000000055 -2653.79834154 2 2.646242049563e+03 -1.189106729031e+04 3.775846072724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0991 302.47 0.0438 0.000 105 106 0.66389 105 110 0.14070 -2653.64770198 2 Singlet-A 4.6031 269.35 0.0172 0.000 102 106 0.17073 105 106 0.10405 105 107 0.62903 3 Singlet-A 4.8423 256.05 0.0106 0.000 104 106 0.51248 105 106 -0.10481 105 108 0.42588 4 Singlet-A 4.8673 254.73 0.0313 0.000 104 106 -0.46397 105 108 0.49068 105 110 -0.10267 5 Singlet-A 4.9471 250.62 0.0103 0.000 104 108 0.14073 105 108 0.13752 105 109 0.65301 6 Singlet-A 4.9949 248.22 0.0925 0.000 102 106 0.17641 103 106 0.57185 105 110 -0.30410 7 Singlet-A 5.0858 243.79 0.0024 0.000 101 106 -0.12638 101 109 -0.23016 102 106 -0.10876 102 109 -0.13335 103 109 0.11668 104 107 0.40003 104 108 -0.37116 104 110 0.10906 105 109 0.18189 8 Singlet-A 5.1575 240.39 0.0137 0.000 103 106 -0.18510 105 108 -0.10321 105 110 -0.23705 105 111 -0.11261 105 112 0.58095 9 Singlet-A 5.1950 238.66 0.0437 0.000 101 106 -0.10346 103 106 0.18038 104 108 -0.18225 105 107 0.10714 105 109 0.10056 105 110 0.43649 105 111 0.19053 105 112 0.35284 10 Singlet-A 5.2122 237.87 0.0136 0.000 102 106 0.32963 104 107 0.47866 104 108 0.29614 105 110 0.19519 PT57294.400S Thu Jul 22 20:56:21 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7983415 RMSD=6.308e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.9389798794 -0.2169532448 -1.906292086 0 3.7088224225 3.4893677113 -1.7858794061 0 0.2528226824 4.3345232921 0.7755416616 0 0.9244169093 -2.7656442581 0.3457554455 0 -3.002082385 -3.5346116258 0.2225874426 0 -1.4510950571 -1.3648449897 0.8493055645 0 -3.9142892803 -3.5344413726 1.2329649359 0 -4.8844873596 -2.9236589158 -0.7171242091 0 -1.5882501776 -3.7412836948 0.4603882457 0 1.868156408 -1.4454730796 1.2171421251 0 -0.8155717248 -2.4325309856 0.5963969096 0 2.3070669642 -0.2388584378 0.4170457004 0 2.4549391782 -0.2479599095 -0.9707062988 0 2.6291807883 0.9267927078 1.1198188367 0 -0.9621561515 -0.0553399256 0.8334358632 0 2.8865426237 0.8873465026 -1.6528192058 0 3.0748878834 2.0670336166 0.4578298097 0 -3.5944359294 -3.152631642 -0.9210578809 0 -0.7399331219 0.6248901624 -0.3746317454 0 -0.8432184446 0.674598205 2.0230843772 0 3.1856007297 2.0342197818 -0.9270746761 0 -0.3808184348 1.9683157733 -0.4051212265 0 -0.473297072 2.0123020901 2.0168473271 0 -0.2441175457 2.6437493679 0.7984515321 0 -5.0243881544 -3.171856411 0.6159043387 0 -1.1830465326 -4.3283733193 -0.3665276735 0 -1.4746034637 -4.3285223889 1.3720429064 0 2.7482235288 -1.9900162816 1.5712488518 0 1.3037211484 -1.1497854066 2.1001484484 0 2.2064004165 -1.1342811948 -1.5407478642 0 2.5148890559 0.9544429147 2.1973602549 0 2.9770623322 0.8776456426 -2.7315304332 0 3.3047105575 2.9695590976 1.0086510284 0 -3.0600558841 -3.0648615438 -1.8537933009 0 -1.0306970141 0.1695037131 2.9625573328 0 -0.1980199602 2.4637643176 -1.3484185686 0 -0.3611146544 2.5525856704 2.9476168142 0 -5.9637029397 -3.0883962826 1.1396032804 Gaussian 16 22-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 scrf=(smd,Solvent=Water) 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_cis/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF41 water 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 2815.2331450168 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 -0.0570838904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.945871 0.000000 5.415585 4.383959 0.000000 3.878117 7.170910 7.144798 0.000000 4.449200 9.920003 8.533666 4.002984 0.000000 3.028735 7.558593 5.949082 2.803366 2.739749 0.000000 5.450975 10.796256 8.915978 4.979083 1.361244 3.304795 0.000000 4.930254 10.775626 9.016719 5.907457 2.190838 4.083110 2.262120 0.000000 4.294605 9.240510 8.289001 2.697871 1.448511 2.411955 2.459698 3.594472 0.000000 4.375513 6.062907 6.017697 1.841958 5.391926 3.340544 6.148229 7.178065 4.217839 0.000000 3.344767 7.823955 6.853217 1.789231 2.476922 1.267993 3.349847 4.303791 1.525898 2.926090 0.000000 3.991892 4.551644 5.026356 2.881224 6.251949 3.946958 7.087444 7.759700 5.238545 1.512850 3.820372 0.000000 3.520649 4.025462 5.375672 3.227120 6.481135 4.451627 7.498280 7.816064 5.531611 2.562232 4.233722 1.395638 0.000000 4.816355 4.021878 4.168721 4.139986 7.240185 4.687583 7.920380 8.640344 6.325544 2.493246 4.839974 1.398710 2.404308 0.000000 2.744588 6.422134 4.555263 3.338074 4.079187 1.397897 4.580269 5.100605 3.757305 3.176534 2.393473 3.300739 3.868924 3.734207 0.000000 3.989781 2.732099 4.971564 4.603105 7.599129 5.490728 8.609952 8.705642 6.775960 3.836122 5.457674 2.426617 1.393011 2.784836 4.677885 0.000000 5.188141 2.731142 3.634075 5.290734 8.268212 5.693467 8.990326 9.467797 7.448585 3.790839 5.949870 2.430710 2.790026 1.391774 4.576382 2.425278 0.000000 4.079257 9.909675 8.587045 4.708992 1.343397 3.305190 2.210859 1.325990 2.505930 6.109518 3.247045 6.716274 6.710777 7.716235 4.427230 7.672026 8.580566 0.000000 1.759063 5.476155 4.008721 3.845093 4.772363 2.441889 5.473659 5.466885 4.525525 3.690837 3.208807 3.264510 3.365172 3.698034 1.404109 3.854085 4.162407 4.766177 0.000000 4.030389 6.569034 4.019045 4.215832 5.061613 2.430350 5.269894 6.065315 4.743111 3.534940 3.419130 3.652131 4.548817 3.596811 1.400792 5.241054 4.443023 5.557415 2.400454 0.000000 4.799876 1.768831 4.097742 5.456349 8.403632 6.017318 9.278157 9.473698 7.620443 4.294367 6.187262 2.783050 2.396688 2.392858 4.966844 1.389769 1.389710 8.536531 4.207282 5.175267 0.000000 2.709328 4.576599 2.719265 4.967679 6.127581 3.718742 6.741593 6.656711 5.899705 4.398134 4.534259 3.573836 3.643252 3.531332 2.442777 3.660723 3.563192 6.067753 1.390930 2.789929 3.605014 0.000000 4.536239 5.842309 2.731447 5.251183 6.354713 3.704641 6.574288 7.162186 6.063781 4.251840 4.678822 3.918866 4.754874 3.407104 2.431993 5.101029 3.875971 6.711880 2.777621 1.387924 4.696242 2.424133 0.000000 3.997761 4.797872 1.762439 5.552652 6.790444 4.186670 7.199236 7.404461 6.533730 4.621552 5.112339 3.868261 4.333222 3.362597 2.793186 4.346805 3.385915 6.912263 2.386996 2.395037 3.887407 1.386898 1.391308 0.000000 5.637685 11.243195 9.177155 5.968775 2.091892 4.011009 1.320815 1.363136 3.486471 7.130852 4.273303 7.898877 8.185771 8.696549 5.124619 9.176441 9.647239 2.099377 5.809733 5.852995 9.843167 7.001900 7.039217 7.530311 0.000000 4.397069 9.330703 8.855045 2.718616 2.070267 3.214436 3.263187 3.974519 1.092087 4.486531 2.157888 5.433140 5.499977 6.660261 4.443818 6.739424 7.727276 2.739465 4.973051 5.554768 7.738339 6.347705 6.810902 7.130867 4.130207 0.000000 5.285771 9.897463 8.853710 3.041571 2.069960 3.009517 2.569431 4.238581 1.090357 4.417014 2.151914 5.651407 6.130316 6.672556 4.337371 7.441416 7.901696 3.336873 5.303481 5.084655 8.215104 6.633615 6.451701 7.103216 3.809277 1.762848 0.000000 5.369591 6.497439 6.845435 2.330172 6.104972 4.306544 6.847537 8.022881 4.806865 1.093818 3.721128 2.143212 3.095531 2.953935 4.249030 4.323536 4.219723 6.913219 4.774036 4.494750 4.756826 5.418979 5.157064 5.569839 7.919780 4.967673 4.831207 0.000000 4.685237 6.512102 5.739043 2.415112 5.268071 3.033129 5.802260 7.026918 4.215231 1.088907 2.897949 2.160862 3.401285 2.651427 2.817192 4.554119 4.022706 6.093523 3.667497 2.818451 4.779481 4.340116 3.628158 4.298968 6.807108 4.729897 4.284109 1.752801 0.000000 3.296745 4.867801 6.252158 2.804233 5.999936 4.375247 7.135621 7.359410 5.019998 2.795927 3.922392 2.155196 1.082721 3.391959 4.103732 2.135915 3.872596 6.173124 3.624278 5.027238 3.372659 4.196362 5.453279 5.074486 7.815828 4.803058 5.677792 3.272671 3.751159 0.000000 5.490113 4.870064 4.308533 4.449392 7.381620 4.788045 7.900283 8.847862 6.473227 2.671832 5.012648 2.153295 3.389102 1.083938 3.869082 3.868657 2.139491 7.994776 4.161444 3.374251 3.373109 4.023179 3.175044 3.524602 8.738881 6.939481 6.671351 3.019321 2.429847 4.293179 0.000000 4.149042 2.872424 5.627703 5.191975 7.996562 6.120435 9.092550 8.961680 7.236362 4.713658 6.034604 3.407199 2.154090 3.867341 5.394153 1.082546 3.405324 7.918683 4.408505 6.102633 2.153419 4.228132 5.978254 5.094693 9.572199 7.071236 7.985038 5.175883 5.500515 2.461652 4.951107 0.000000 6.054722 2.871046 3.351341 6.244821 9.093831 6.436625 9.719377 10.235784 8.323285 4.647544 6.806560 3.411632 3.872001 2.154436 5.233246 3.404981 1.082023 9.423546 4.875458 4.847807 2.153156 4.072390 4.025685 3.569946 10.355922 8.677033 8.731317 5.022308 4.707900 4.954516 2.469320 4.297954 0.000000 3.551380 9.422327 8.522879 4.561093 2.129644 3.575689 3.237020 2.154183 2.824747 6.028295 3.382452 6.476806 6.255394 7.559305 4.547483 7.142995 8.325712 1.078546 4.602734 5.824784 8.115890 5.883013 6.888452 6.895807 3.157444 2.707690 3.810055 6.828054 6.192231 5.617891 7.977886 7.263648 9.225946 0.000000 4.885024 7.485465 4.876254 4.391494 5.011414 2.645145 5.002580 6.161121 4.676107 3.749397 3.523575 4.217471 5.272049 4.166999 2.142058 6.096045 5.170117 5.717675 3.380644 1.082995 6.031879 3.872896 2.144987 3.379934 5.711483 5.597938 4.791558 4.569410 2.816697 5.697228 3.711177 6.999017 5.518498 6.146271 0.000000 2.836634 4.062838 2.866043 5.610419 6.805244 4.588947 7.513499 7.168392 6.611138 5.112076 5.304468 4.086134 3.812389 4.055557 3.419105 3.477395 3.759236 6.577399 2.150207 3.870973 3.436703 1.081062 3.406554 2.154895 7.675455 6.933074 7.427364 6.086129 5.215897 4.331762 4.712799 3.809189 4.252144 6.245987 4.953937 0.000000 5.618248 6.312522 2.875784 6.058535 7.173177 4.575722 7.253756 7.992527 6.877860 4.893737 5.530475 4.616833 5.579110 3.863407 3.410614 5.872334 4.270938 7.613837 3.859644 2.148027 5.278364 3.403324 1.082046 2.154277 7.742883 7.681583 7.146463 5.674293 4.146979 6.350633 3.374662 6.797173 4.167941 7.867245 2.475408 4.300048 0.000000 6.539916 12.057495 9.689038 6.941222 3.132287 4.839270 2.099469 2.153899 4.475733 8.002701 5.218092 8.777676 9.132087 9.484713 5.857358 10.096088 10.427818 3.140681 6.585528 6.415608 10.687474 7.689285 7.545279 8.104785 1.078674 5.163395 4.663041 8.791497 7.582632 8.817791 9.452509 10.519147 11.073367 4.170389 6.186406 8.382114 8.153440 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229988 0.1065973 0.0965695 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= 1.11D-06 NBF= 1124 NBsUse= 1118 1.00D-06 EigRej= 9.21D-07 NBFU= 1118 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= 1249 1249 1249 1249 1249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80225170974 -2653.88076454174 -0.078512832000 -2653.88060390532 0.000160636420 -2653.88131504325 -0.000711137931 -2653.88137000300 -0.000054959743 -2653.88137417794 -0.000004174941 -2653.88137497251 -0.000000794576 -2653.88137499832 -0.000000025801 -2653.88137500921 -0.000000010898 -2653.88137500953 -0.000000000316 -2653.88137500964 -0.000000000116 -2653.88137500940 0.000000000244 -2653.88137501 12 2.645875330626e+03 -1.189127843375e+04 3.776340901641e+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. PT52630.900S Thu Jul 22 21:51:15 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cisCONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.881375 RMSD=6.213e-09 Dipole=2.1339482,-1.5760593,1.265792 Quadrupole=-17.6795943,3.2096721,14.4699222,-13.20422,3.5082821,6.0345049 PG=C01[X(C17H13Cl3N4S1)] 0 -0.9389798794 -0.2169532448 -1.906292086 0 3.7088224225 3.4893677113 -1.7858794061 0 0.2528226824 4.3345232921 0.7755416616 0 0.9244169093 -2.7656442581 0.3457554455 0 -3.002082385 -3.5346116258 0.2225874426 0 -1.4510950571 -1.3648449897 0.8493055645 0 -3.9142892803 -3.5344413726 1.2329649359 0 -4.8844873596 -2.9236589158 -0.7171242091 0 -1.5882501776 -3.7412836948 0.4603882457 0 1.868156408 -1.4454730796 1.2171421251 0 -0.8155717248 -2.4325309856 0.5963969096 0 2.3070669642 -0.2388584378 0.4170457004 0 2.4549391782 -0.2479599095 -0.9707062988 0 2.6291807883 0.9267927078 1.1198188367 0 -0.9621561515 -0.0553399256 0.8334358632 0 2.8865426237 0.8873465026 -1.6528192058 0 3.0748878834 2.0670336166 0.4578298097 0 -3.5944359294 -3.152631642 -0.9210578809 0 -0.7399331219 0.6248901624 -0.3746317454 0 -0.8432184446 0.674598205 2.0230843772 0 3.1856007297 2.0342197818 -0.9270746761 0 -0.3808184348 1.9683157733 -0.4051212265 0 -0.473297072 2.0123020901 2.0168473271 0 -0.2441175457 2.6437493679 0.7984515321 0 -5.0243881544 -3.171856411 0.6159043387 0 -1.1830465326 -4.3283733193 -0.3665276735 0 -1.4746034637 -4.3285223889 1.3720429064 0 2.7482235288 -1.9900162816 1.5712488518 0 1.3037211484 -1.1497854066 2.1001484484 0 2.2064004165 -1.1342811948 -1.5407478642 0 2.5148890559 0.9544429147 2.1973602549 0 2.9770623322 0.8776456426 -2.7315304332 0 3.3047105575 2.9695590976 1.0086510284 0 -3.0600558841 -3.0648615438 -1.8537933009 0 -1.0306970141 0.1695037131 2.9625573328 0 -0.1980199602 2.4637643176 -1.3484185686 0 -0.3611146544 2.5525856704 2.9476168142 0 -5.9637029397 -3.0883962826 1.1396032804