Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization imibenconazole_cis CONF107 gas EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564609/Gau-20723.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564609/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF107/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF107 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7288 1.7282 1.7256 1.8141 1.7532 1.3347 1.4343 1.3423 1.2587 1.3875 1.3099 1.3059 1.3502 1.5153 1.0915 1.0903 1.5028 1.0925 1.0893 1.3901 1.3893 1.3848 1.0827 1.3858 1.0826 1.3948 1.395 1.3859 1.081 1.3852 1.0812 1.0794 1.3862 1.3813 1.0822 1.3832 1.0807 1.3872 1.0808 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.9269 120.2701 109.7947 129.8039 124.1172 102.558 102.6738 111.7922 108.6901 109.4484 109.2499 109.8501 107.7137 113.5551 103.8787 109.1078 111.1515 111.1089 107.6542 120.1102 113.6704 126.2193 121.4751 119.9463 118.5771 120.9708 119.9836 119.027 121.1822 119.7298 119.0797 123.2094 118.7768 117.8791 119.4367 120.3237 120.2386 119.2171 120.4146 120.3643 110.0603 123.262 126.6771 119.6128 118.8579 121.5284 121.3148 118.3171 120.368 119.7072 119.6776 120.6138 119.1296 120.1169 120.7528 119.4722 120.1846 120.3428 119.4037 119.9286 120.6675 114.9094 121.8374 123.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -62.2246 176.899 62.3039 -10.2535 169.6562 176.7359 0.5069 -66.1537 173.1769 55.7842 109.226 -11.4434 -128.8361 -0.6563 179.5785 -176.4161 3.8187 176.7397 -3.1579 74.6721 -109.6425 -0.2117 179.3699 0.483 -179.7618 -0.1666 -179.7416 -42.6315 137.2717 77.7113 -102.3855 -164.3382 15.565 -47.9655 132.4928 68.7297 -110.8121 -171.4072 9.0511 -179.316 2.27 0.2318 -178.1821 178.9987 -2.0549 -0.5562 178.3902 0.1045 -179.5211 178.5333 -1.0923 0.5366 179.8194 -178.4166 0.8663 -3.7497 175.8876 -179.4715 0.1659 -176.8259 3.2075 -0.9094 179.1239 -179.6821 -0.1278 -0.0561 179.4981 179.3668 -0.1876 0.0835 -179.4709 -179.8549 -0.1608 0.5052 -179.8007 0.967 -179.2487 -179.067 0.7172 179.6984 -0.4561 0.0063 179.8518 179.5777 -0.267 -0.2062 179.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2730.8071389942 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.15D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.28D-07 NBFU= 658 Berny optimization. local minimum Step number 39 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00446 0.00495 0.01000 0.01379 0.01592 0.01810 0.02084 0.02170 0.02215 0.02224 0.02243 0.02260 0.02273 0.02274 0.02281 0.02286 0.02290 0.02295 0.02301 0.02309 0.02317 0.02337 0.02412 0.02581 0.02615 0.03038 0.04790 0.05418 0.06001 0.06443 0.06845 0.07344 0.07424 0.07879 0.10011 0.11476 0.13593 0.13778 0.15034 0.15865 0.15920 0.15964 0.15988 0.16001 0.16004 0.16015 0.16052 0.19391 0.19765 0.21889 0.21997 0.22883 0.22972 0.23110 0.23869 0.24049 0.24552 0.24710 0.24793 0.24943 0.25008 0.25133 0.26023 0.26504 0.27747 0.30003 0.30628 0.32494 0.32551 0.32833 0.34510 0.34690 0.34841 0.34986 0.35349 0.35650 0.35676 0.35782 0.35844 0.35872 0.35895 0.35914 0.36082 0.37209 0.37551 0.40335 0.40643 0.43123 0.43480 0.43517 0.44159 0.46728 0.47282 0.47690 0.47826 0.48018 0.48192 0.48413 0.48911 0.50625 0.52758 0.55400 0.57759 0.61302 0.71035 0.74749 0.87282 -3.64419292e-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 3.31367 3.32592 3.32087 3.50918 3.37450 2.56916 2.74875 2.55578 2.39075 2.64859 2.49724 2.49308 2.57444 2.88822 2.06409 2.05974 2.84082 2.06264 2.05672 2.64436 2.63990 2.62487 2.04961 2.63308 2.04648 2.65429 2.64964 2.63176 2.04517 2.62517 2.04536 2.03932 2.62643 2.62782 2.04563 2.62899 2.04306 2.62809 2.04506 2.03909 1.74121 2.10780 1.90794 2.25869 2.18414 1.79176 1.79518 1.93478 1.87883 1.90803 1.91840 1.92336 1.89958 1.93601 1.80815 1.88289 1.96136 1.96258 1.90515 2.09449 1.97644 2.21199 2.10365 2.10543 2.07219 2.11321 2.08983 2.07966 2.11059 2.08822 2.08408 2.08684 2.13020 2.06082 2.07631 2.10876 2.09791 2.07773 2.10676 2.09857 1.92572 2.14568 2.21178 2.08708 2.07525 2.12067 2.11272 2.06923 2.10121 2.08100 2.08610 2.11597 2.07510 2.09810 2.10997 2.08369 2.10048 2.09901 2.07855 2.09138 2.11325 2.00393 2.12269 2.15655 -1.11341 3.06165 1.04325 -0.57160 2.54679 3.03093 0.01840 -1.15365 3.03082 0.97003 1.83009 -0.26863 -2.32942 -0.02222 3.12146 -3.02019 0.12349 3.04210 -0.07288 2.12281 -1.13173 -0.00928 3.13688 0.01532 -3.12846 -0.00351 3.13341 -1.16913 1.94739 0.90586 -2.26081 2.99940 -0.16727 -1.22309 1.85112 0.79183 -2.41715 2.94986 -0.25911 3.05864 -0.04902 -0.01683 -3.12449 -3.05528 0.05974 0.02013 3.13514 -0.00487 -3.12489 3.10298 -0.01704 -0.00164 3.12314 -3.11672 0.00806 -0.11389 3.04804 3.13619 0.01492 -3.03519 0.11380 -0.00493 -3.13912 -3.10133 0.02409 0.01882 -3.13894 3.10450 -0.02088 -0.02036 3.13744 -3.13797 0.00606 -0.01657 3.12746 -0.00306 3.14155 3.13100 -0.00758 -3.13425 0.00818 0.00489 -3.13587 -3.13928 0.00148 -0.00070 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 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 -0.00000 -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 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0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00009 -0.00007 -0.00009 0.00003 0.00002 -0.00004 0.00003 0.00025 0.00028 0.00028 0.00016 0.00019 0.00019 -0.00001 0.00000 0.00008 0.00009 -0.00005 -0.00004 0.00025 0.00024 -0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00000 0.00011 0.00010 0.00009 0.00009 0.00007 0.00007 -0.00013 -0.00013 -0.00014 -0.00014 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.31365 3.32592 3.32087 3.50919 3.37454 2.56916 2.74876 2.55578 2.39074 2.64859 2.49724 2.49308 2.57444 2.88819 2.06409 2.05975 2.84081 2.06264 2.05672 2.64436 2.63990 2.62488 2.04961 2.63308 2.04648 2.65430 2.64963 2.63176 2.04517 2.62518 2.04536 2.03932 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10778 1.90794 2.25870 2.18414 1.79176 1.79517 1.93478 1.87882 1.90805 1.91838 1.92337 1.89958 1.93599 1.80816 1.88288 1.96135 1.96259 1.90516 2.09449 1.97643 2.21200 2.10363 2.10545 2.07219 2.11321 2.08983 2.07966 2.11059 2.08821 2.08408 2.08684 2.13019 2.06082 2.07631 2.10876 2.09792 2.07774 2.10676 2.09857 1.92573 2.14569 2.21177 2.08708 2.07526 2.12067 2.11273 2.06924 2.10120 2.08100 2.08610 2.11597 2.07511 2.09811 2.10996 2.08369 2.10047 2.09902 2.07855 2.09139 2.11324 2.00393 2.12269 2.15655 -1.11349 3.06157 1.04315 -0.57157 2.54681 3.03089 0.01843 -1.15339 3.03110 0.97031 1.83025 -0.26844 -2.32923 -0.02223 3.12146 -3.02011 0.12358 3.04205 -0.07293 2.12305 -1.13149 -0.00933 3.13688 0.01530 -3.12849 -0.00346 3.13340 -1.16902 1.94749 0.90595 -2.26072 2.99947 -0.16720 -1.22322 1.85099 0.79169 -2.41729 2.94975 -0.25923 3.05866 -0.04901 -0.01682 -3.12449 -3.05529 0.05975 0.02011 3.13515 -0.00487 -3.12490 3.10299 -0.01704 -0.00164 3.12315 -3.11674 0.00805 -0.11388 3.04803 3.13619 0.01492 -3.03518 0.11380 -0.00493 -3.13913 -3.10135 0.02408 0.01882 -3.13893 3.10452 -0.02087 -0.02035 3.13744 -3.13798 0.00605 -0.01658 3.12746 -0.00307 3.14155 3.13101 -0.00757 -3.13425 0.00818 0.00489 -3.13587 -3.13928 0.00147 -0.00070 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000967 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.597444e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7573 1.857 1.7857 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 1.3993 1.397 1.389 1.0846 1.3934 1.083 1.4046 1.4021 1.3927 1.0823 1.3892 1.0824 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.7639 120.7678 109.3171 129.4132 125.1422 102.66 102.8561 110.8545 107.6487 109.3219 109.9165 110.2006 108.8381 110.9253 103.5992 107.8817 112.3777 112.4474 109.1568 120.0053 113.2416 126.7378 120.5302 120.6321 118.7278 121.0778 119.7383 119.1558 120.9279 119.646 119.4088 119.5671 122.0513 118.0762 118.9638 120.8232 120.2014 119.0451 120.7086 120.2392 110.3357 122.9386 126.7256 119.5811 118.9032 121.5057 121.0501 118.5582 120.3904 119.2325 119.5249 121.2362 118.8947 120.2125 120.8926 119.3869 120.3484 120.2645 119.0923 119.8275 121.0801 114.8169 121.6211 123.5614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -63.7935 175.4195 59.7737 -32.7502 145.9203 173.6597 1.0541 -66.0991 173.6533 55.5787 104.8563 -15.3913 -133.4659 -1.2734 178.8464 -173.0441 7.0757 174.2997 -4.1759 121.6278 -64.8434 -0.532 179.7301 0.8778 -179.2476 -0.2011 179.5311 -66.9861 111.5772 51.9021 -129.5346 171.8529 -9.5838 -70.0776 106.0616 45.3683 -138.4925 169.0148 -14.846 175.2474 -2.8084 -0.9644 -179.0202 -175.0546 3.4227 1.1532 179.6305 -0.2792 -179.043 177.7877 -0.9761 -0.094 178.9429 -178.5749 0.4619 -6.5252 174.6396 179.6902 0.8549 -173.9036 6.5203 -0.2825 -179.8586 -177.6932 1.3804 1.0786 -179.8478 177.8747 -1.1962 -1.1668 179.7623 -179.7923 0.3471 -0.9494 179.19 -0.1755 179.9974 179.3928 -0.4342 -179.5794 0.4684 0.2802 -179.672 -179.8672 0.0846 -0.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0489121679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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3.410947 2.154344 3.870313 6.816741 1.082257 3.401463 4.808740 8.184799 6.408804 2.151093 9.050338 7.467720 8.719323 3.642800 6.652947 6.671284 4.855486 5.546578 2.472083 4.953159 0.000000 6.790499 2.864475 6.651356 5.697824 5.409329 4.552781 4.373163 6.023091 5.739817 4.674457 5.056744 3.410176 3.868300 2.157147 4.500348 3.402363 1.082357 6.268433 5.551787 3.818654 2.148436 5.991501 4.411084 5.480539 4.851131 6.779694 5.838127 5.467686 4.730214 4.952604 2.477912 4.291065 0.000000 7.381348 7.192272 9.459527 3.703732 2.140315 5.040764 3.239926 2.146584 2.873763 5.186519 3.819003 5.209304 4.892808 5.988272 5.770691 5.405974 6.419361 1.079164 6.889097 5.861650 6.135671 7.888663 7.007412 7.929008 3.154720 2.560563 3.693802 5.592227 5.960635 4.603255 6.521026 5.551592 7.213913 0.000000 4.876504 4.869132 4.881342 4.469115 3.122655 2.676670 2.371205 4.623136 3.097538 4.558891 3.008296 3.905001 4.548362 3.184649 2.142182 4.588635 3.225281 4.375610 3.384735 1.082498 3.966115 3.873782 2.151409 3.386882 3.543180 4.183145 2.797858 5.618221 4.604075 5.362264 3.163188 5.423787 3.250798 5.254606 0.000000 2.845575 9.434965 2.865952 7.117751 6.986638 4.570480 6.954902 9.057002 5.920087 7.297783 5.557351 7.485285 8.664974 6.713820 3.414989 9.113438 7.267141 8.312364 2.147745 3.872477 8.461148 1.081142 3.404059 2.156108 8.263518 6.488335 5.161146 8.288827 6.616455 9.371575 5.865468 10.095238 6.955387 8.783243 4.954877 0.000000 5.616475 6.074715 2.871458 6.834117 5.241202 4.598633 4.442995 6.629822 5.097016 6.866061 5.206178 6.205165 6.878958 5.190251 3.411370 6.684685 4.909770 6.475722 3.863047 2.150719 5.733205 3.400912 1.082200 2.149961 5.455202 6.079308 4.358668 7.944668 6.696406 7.770088 4.910141 7.459929 4.385890 7.348777 2.485007 4.296437 0.000000 8.326575 3.551751 8.331203 5.444057 3.133134 5.535508 2.099020 2.155370 4.469992 5.710181 4.975842 4.630297 4.005001 4.665674 5.735463 3.327917 4.098767 3.138326 7.095014 4.937071 3.370034 7.693882 5.750074 7.096454 1.079042 5.199100 4.776610 6.357199 6.430323 4.444313 5.479022 3.323907 4.604227 4.167435 3.879031 8.766824 5.530280 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156377 0.1177830 0.0996271 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= 673 672 672 672 673 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.6451505886 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 -0.0474693610 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.9753176816 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 -0.0504177229 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.2036595957 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 -0.0483850246 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.1309532512 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 -0.0481583012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.2191376062 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 -0.0479887602 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.9979603968 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 -0.0478918293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.3705889164 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 -0.0478397837 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.9629976633 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 -0.0477579724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.6829700178 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 -0.0477374392 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.8736357954 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 -0.0477565324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.7852580608 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 -0.0477556854 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.1147421529 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 -0.0477664485 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.7373146357 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 -0.0477863788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.6508226245 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 -0.0478099507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.6560736239 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 -0.0480148088 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2726.4292279738 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 -0.0491562047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2732.3184952086 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 -0.0494528322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.9478322398 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 -0.0507395663 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.4108092186 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 -0.0544456075 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.1492739351 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 -0.0490867280 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.3464638431 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 -0.0503650049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.9202889445 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 -0.0513391110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9182904705 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 -0.0521260213 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.0584718658 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 -0.0519851003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2791.5783916410 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 -0.0560253275 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.4764309374 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 -0.0525796233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.5879782303 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 -0.0524204773 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.7978641015 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 -0.0524878373 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.0676992969 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 -0.0530134685 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2773.3643938751 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 -0.0533236371 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.6299708608 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 -0.0531644735 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.0326155813 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 -0.0530516166 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.2369767593 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 -0.0528649064 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7608402369 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 -0.0529472443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7541990722 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 -0.0529729360 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7504798119 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 -0.0529555903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7570741574 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 -0.0529814299 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7565499148 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 -0.0529698353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13746795830 -2653.27609084658 -0.138622888276 -2653.65767202169 -0.381581175111 -2653.71943232810 -0.061760306409 -2653.76764981306 -0.048217484956 -2653.76938314834 -0.001733335285 -2653.76971516973 -0.000332021393 -2653.76974252073 -0.000027350999 -2653.76974512207 -0.000002601340 -2653.76974574002 -0.000000617945 -2653.76974578101 -0.000000040995 -2653.76974578474 -0.000000003727 -2653.76974578517 -0.000000000429 -2653.76974578534 -0.000000000173 -2653.76974578523 0.000000000109 -2653.76974578503 0.000000000205 -2653.76974578524 -0.000000000210 -2653.76974579 17 2.647037186942e+03 -1.172300275689e+04 3.691437597340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.07763721e-01 -3.80982162e-01 -8.74517548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003728817 -0.006113211 0.012935209 0.003017462 0.006562374 -0.012687543 -0.007107731 0.012465483 -0.002888075 -0.000424686 -0.012033904 0.004589899 -0.005096080 0.004520141 0.009877331 0.007260041 0.004921721 0.000810192 0.006012050 0.013615847 -0.011918367 -0.001951741 -0.014950221 -0.004267221 -0.004367286 0.005386711 0.004409441 0.006510624 0.001246319 0.003448006 -0.003030477 -0.003392976 0.001334732 0.001651155 -0.000708954 0.001515488 -0.001017536 -0.004814361 -0.000879860 0.001001046 0.002913703 0.004105299 -0.000664126 0.000467054 -0.001985511 -0.001045712 -0.003760467 -0.003964119 0.001718752 0.004960733 0.001459815 -0.006104409 -0.004560589 0.014951506 0.000271885 0.003800820 -0.003804452 0.003931038 -0.000172396 -0.004274906 -0.001655638 -0.002709230 0.005468558 -0.003598843 0.001847606 0.003518495 0.001947542 0.001462186 -0.005104752 0.003163335 -0.005454333 0.001297322 0.003081127 -0.006994389 -0.016460846 -0.000151800 -0.000295871 0.000630290 0.000492588 0.000723233 -0.000506693 0.000089055 -0.001219497 -0.000101738 -0.000714354 0.000669173 0.000039307 -0.000170064 -0.000686583 0.000060681 -0.000096907 0.000470803 0.001052875 0.000049732 -0.000115941 -0.001245571 0.000349437 0.001015026 -0.000570913 0.000104812 0.000455254 0.000420908 0.000613298 -0.000611851 -0.000254515 -0.000382997 0.000223342 0.000384029 -0.000149353 0.000910879 -0.000787797 0.000193577 -0.000043633 -0.000606502 0.016460846 0.004901550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77605289615 -2653.77617343650 -0.000120540350 -2653.77617357990 -0.000000143400 -2653.77617463783 -0.000001057928 -2653.77617471210 -0.000000074263 -2653.77617472983 -0.000000017731 -2653.77617473269 -0.000000002865 -2653.77617473310 -0.000000000406 -2653.77617473276 0.000000000338 -2653.77617473309 -0.000000000331 -2653.77617473265 0.000000000437 -2653.77617473 11 2.646281637737e+03 -1.179456297461e+04 3.727801582063e+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) PT415333.800S Thu Jul 22 01:57:24 2021 -1.08526288e-01 -1.08314836e+00 2.22078247e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 6.225E-9 4.076E-6 4.9390055,-0.4865556,-4.4524499,1.8781437,1.0713361,-7.4290306 C01 [X(C17H13Cl3N4S1)] -0.0432875 -0.7121277 0.8224851 0.000000289 0.000000189 -0.000003185 0.000000980 0.000000154 0.000002271 0.000001202 -0.000000463 0.000001729 0.000004429 -0.000012245 0.000000855 -0.000009757 -0.000005675 0.000001638 0.000002137 -0.000010495 -0.000001730 0.000006679 -0.000004591 -0.000000080 0.000005272 -0.000001954 -0.000000463 0.000012366 0.000005278 -0.000000649 0.000003425 -0.000001043 0.000001918 -0.000013041 0.000017688 -0.000003936 -0.000001812 0.000003887 0.000001810 -0.000000442 -0.000001563 0.000003964 -0.000001791 0.000000490 -0.000002139 -0.000002765 0.000001946 -0.000005541 -0.000001035 0.000001277 -0.000002953 0.000000225 -0.000000309 0.000002486 0.000000984 0.000006070 -0.000000565 -0.000002719 0.000003870 0.000006340 0.000005005 -0.000008054 0.000005831 0.000000593 -0.000001764 -0.000003928 0.000002899 -0.000004575 0.000005490 -0.000003126 0.000008033 0.000001720 0.000000617 0.000001120 -0.000009050 -0.000005097 0.000005015 -0.000001801 0.000000435 -0.000000044 0.000000690 -0.000001873 0.000002444 0.000000576 -0.000000765 -0.000000743 -0.000001386 -0.000001513 -0.000000946 0.000000184 -0.000000609 -0.000000907 -0.000000532 -0.000000156 -0.000001017 0.000001066 0.000000173 -0.000000945 0.000000591 0.000000298 0.000000122 0.000000613 -0.000002281 -0.000000467 -0.000001608 -0.000000775 0.000000857 0.000000709 -0.000000080 0.000000700 -0.000000405 0.000001180 -0.000000794 0.000000022 0.000000451 -0.000000544 -0.000000551 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-DEPAZ11 PAULAPLA Optimization imibenconazole_cis CONF107 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF107/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7573 1.857 1.7857 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 1.3993 1.397 1.389 1.0846 1.3934 1.083 1.4046 1.4021 1.3927 1.0823 1.3892 1.0824 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.7639 120.7678 109.3171 129.4132 125.1422 102.66 102.8561 110.8545 107.6487 109.3219 109.9165 110.2006 108.8381 110.9253 103.5992 107.8817 112.3777 112.4474 109.1568 120.0053 113.2416 126.7378 120.5302 120.6321 118.7278 121.0778 119.7383 119.1558 120.9279 119.646 119.4088 119.5671 122.0513 118.0762 118.9638 120.8232 120.2014 119.0451 120.7086 120.2392 110.3357 122.9386 126.7256 119.5811 118.9032 121.5057 121.0501 118.5582 120.3904 119.2325 119.5249 121.2362 118.8947 120.2125 120.8926 119.3869 120.3484 120.2645 119.0923 119.8275 121.0801 114.8169 121.6211 123.5614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -63.7935 175.4195 59.7737 -32.7502 145.9203 173.6597 1.0541 -66.0991 173.6533 55.5787 104.8563 -15.3913 -133.4659 -1.2734 178.8464 -173.0441 7.0757 174.2997 -4.1759 121.6278 -64.8434 -0.532 179.7301 0.8778 -179.2476 -0.2011 179.5311 -66.9861 111.5772 51.9021 -129.5346 171.8529 -9.5838 -70.0776 106.0616 45.3683 -138.4925 169.0148 -14.846 175.2474 -2.8084 -0.9644 -179.0202 -175.0546 3.4227 1.1532 179.6305 -0.2792 -179.043 177.7877 -0.9761 -0.094 178.9429 -178.5749 0.4619 -6.5252 174.6396 179.6902 0.8549 -173.9036 6.5203 -0.2825 -179.8586 -177.6932 1.3804 1.0786 -179.8478 177.8747 -1.1962 -1.1668 179.7623 -179.7923 0.3471 -0.9494 179.19 -0.1755 179.9974 179.3928 -0.4342 -179.5794 0.4684 0.2802 -179.672 -179.8672 0.0846 -0.04 179.9118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00151 0.00445 0.00583 0.00675 0.01022 0.01309 0.01610 0.01648 0.01714 0.01745 0.01791 0.01883 0.02052 0.02200 0.02226 0.02268 0.02398 0.02455 0.02507 0.02548 0.02649 0.02795 0.02842 0.02907 0.02961 0.03195 0.03715 0.04346 0.04992 0.05311 0.05505 0.06108 0.06934 0.07235 0.07768 0.08658 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11741 0.11869 0.12401 0.12598 0.12648 0.13330 0.14922 0.15870 0.15915 0.16033 0.16482 0.17072 0.18089 0.18270 0.18530 0.19079 0.19279 0.19353 0.20013 0.20669 0.21107 0.21697 0.23223 0.23847 0.25352 0.25442 0.25766 0.25796 0.26775 0.29321 0.30951 0.31251 0.32007 0.32974 0.33719 0.33873 0.34633 0.34797 0.35473 0.35571 0.35937 0.35968 0.36068 0.36136 0.36187 0.36458 0.36870 0.37020 0.37807 0.41084 0.41366 0.41369 0.42166 0.42891 0.45311 0.45953 0.46358 0.46539 0.46546 0.50174 0.50738 0.50910 0.52445 0.60087 0.62042 0.79790 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00032741 0.00000008 0.00000005 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 3.31367 3.32592 3.32087 3.50918 3.37450 2.56916 2.74875 2.55578 2.39075 2.64859 2.49724 2.49308 2.57444 2.88822 2.06409 2.05974 2.84082 2.06264 2.05672 2.64436 2.63990 2.62487 2.04961 2.63308 2.04648 2.65429 2.64964 2.63176 2.04517 2.62517 2.04536 2.03932 2.62643 2.62782 2.04563 2.62899 2.04306 2.62809 2.04506 2.03909 1.74121 2.10780 1.90794 2.25869 2.18414 1.79176 1.79518 1.93478 1.87883 1.90803 1.91840 1.92336 1.89958 1.93601 1.80815 1.88289 1.96136 1.96258 1.90515 2.09449 1.97644 2.21199 2.10365 2.10543 2.07219 2.11321 2.08983 2.07966 2.11059 2.08822 2.08408 2.08684 2.13020 2.06082 2.07631 2.10876 2.09791 2.07773 2.10676 2.09857 1.92572 2.14568 2.21178 2.08708 2.07525 2.12067 2.11272 2.06923 2.10121 2.08100 2.08610 2.11597 2.07510 2.09810 2.10997 2.08369 2.10048 2.09901 2.07855 2.09138 2.11325 2.00393 2.12269 2.15655 -1.11341 3.06165 1.04325 -0.57160 2.54679 3.03093 0.01840 -1.15365 3.03082 0.97003 1.83009 -0.26863 -2.32942 -0.02222 3.12146 -3.02019 0.12349 3.04210 -0.07288 2.12281 -1.13173 -0.00928 3.13688 0.01532 -3.12846 -0.00351 3.13341 -1.16913 1.94739 0.90586 -2.26081 2.99940 -0.16727 -1.22309 1.85112 0.79183 -2.41715 2.94986 -0.25911 3.05864 -0.04902 -0.01683 -3.12449 -3.05528 0.05974 0.02013 3.13514 -0.00487 -3.12489 3.10298 -0.01704 -0.00164 3.12314 -3.11672 0.00806 -0.11389 3.04804 3.13619 0.01492 -3.03519 0.11380 -0.00493 -3.13912 -3.10133 0.02409 0.01882 -3.13894 3.10450 -0.02088 -0.02036 3.13744 -3.13797 0.00606 -0.01657 3.12746 -0.00306 3.14155 3.13100 -0.00758 -3.13425 0.00818 0.00489 -3.13587 -3.13928 0.00148 -0.00070 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 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 -0.00000 -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 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0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00014 -0.00012 -0.00014 0.00009 0.00010 -0.00014 0.00005 0.00053 0.00056 0.00056 0.00030 0.00033 0.00033 -0.00003 0.00002 0.00018 0.00023 -0.00008 -0.00009 0.00023 0.00023 -0.00005 -0.00001 -0.00000 -0.00005 0.00004 -0.00001 0.00016 0.00017 0.00014 0.00014 0.00010 0.00011 -0.00017 -0.00016 -0.00018 -0.00016 -0.00015 -0.00014 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.31364 3.32591 3.32087 3.50920 3.37456 2.56917 2.74875 2.55577 2.39074 2.64860 2.49723 2.49308 2.57444 2.88818 2.06409 2.05975 2.84081 2.06264 2.05672 2.64436 2.63990 2.62488 2.04961 2.63308 2.04648 2.65431 2.64962 2.63176 2.04517 2.62518 2.04536 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10776 1.90793 2.25871 2.18412 1.79176 1.79518 1.93479 1.87881 1.90806 1.91838 1.92336 1.89957 1.93599 1.80816 1.88287 1.96135 1.96260 1.90516 2.09449 1.97642 2.21201 2.10362 2.10546 2.07219 2.11321 2.08983 2.07965 2.11059 2.08821 2.08408 2.08685 2.13018 2.06083 2.07631 2.10876 2.09792 2.07774 2.10676 2.09857 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11272 2.06923 2.10121 2.08101 2.08610 2.11596 2.07511 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12270 2.15655 -1.11354 3.06153 1.04311 -0.57151 2.54689 3.03080 0.01845 -1.15312 3.03138 0.97059 1.83039 -0.26830 -2.32908 -0.02225 3.12147 -3.02001 0.12372 3.04202 -0.07297 2.12304 -1.13150 -0.00934 3.13687 0.01532 -3.12851 -0.00347 3.13340 -1.16897 1.94756 0.90600 -2.26066 2.99950 -0.16716 -1.22326 1.85097 0.79165 -2.41731 2.94971 -0.25925 3.05867 -0.04900 -0.01682 -3.12449 -3.05530 0.05974 0.02012 3.13516 -0.00487 -3.12492 3.10299 -0.01705 -0.00165 3.12315 -3.11675 0.00805 -0.11386 3.04805 3.13621 0.01494 -3.03520 0.11377 -0.00494 -3.13916 -3.10136 0.02408 0.01882 -3.13893 3.10453 -0.02086 -0.02034 3.13745 -3.13799 0.00604 -0.01658 3.12745 -0.00307 3.14155 3.13102 -0.00756 -3.13426 0.00817 0.00488 -3.13587 -3.13926 0.00148 -0.00069 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002064 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.294097e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7565499148 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 -0.0529698353 0.000000 9.205686 0.000000 5.421552 8.769878 0.000000 4.995033 6.832119 8.534328 0.000000 5.965287 5.864930 7.444606 3.219191 0.000000 2.981615 6.535930 5.950596 2.654961 3.427198 0.000000 6.333386 4.665465 6.971964 3.942221 1.359542 3.650196 0.000000 8.098027 5.384176 9.166955 4.498743 2.193124 5.366043 2.261307 0.000000 4.656977 6.799149 6.836761 2.771038 1.454578 2.499938 2.446923 3.609762 0.000000 5.307515 6.044342 8.607712 1.856978 4.348202 2.940721 4.547888 5.361125 4.109620 0.000000 3.859078 6.539842 6.819188 1.785706 2.456543 1.265132 3.051407 4.390080 1.528380 2.786007 0.000000 5.993287 4.545259 8.295644 2.775301 4.088584 3.272748 3.850018 4.769265 4.260413 1.503295 3.187233 0.000000 7.249430 4.015017 9.239011 3.363897 4.129989 4.388022 3.813777 4.121076 4.719261 2.520966 4.001485 1.399334 0.000000 5.680143 4.019962 7.254261 3.727160 4.437454 3.134493 3.874096 5.312619 4.540244 2.520216 3.491922 1.396972 2.406001 0.000000 2.734851 6.672241 4.553564 4.002811 3.885415 1.401573 3.848290 5.891678 2.988381 4.228146 2.367758 4.267564 5.340170 3.718733 0.000000 8.080255 2.726014 9.260708 4.573336 4.499039 5.175687 3.799438 4.078534 5.352873 3.802207 4.871301 2.427799 1.389023 2.788101 5.861110 0.000000 6.697700 2.727122 7.262171 4.849791 4.781959 4.157734 3.855932 5.284082 5.192708 3.804145 4.458558 2.427724 2.785984 1.393368 4.420766 2.424019 0.000000 7.140007 6.197226 8.756882 3.635396 1.352460 4.587571 2.212237 1.319282 2.538307 4.864846 3.472968 4.618257 4.283990 5.238658 5.201661 4.619121 5.519546 0.000000 1.753517 7.928628 4.010744 4.984995 5.118510 2.424892 5.185862 7.206404 4.024814 5.212703 3.443392 5.458706 6.630631 4.867493 1.404591 7.203962 5.609446 6.425059 0.000000 4.026752 5.807555 4.021506 4.751502 3.763424 2.452782 3.287345 5.523071 3.323146 4.872604 3.113913 4.471398 5.330138 3.684825 1.402130 5.514891 3.930072 5.094799 2.406790 0.000000 7.818410 1.760002 8.316392 5.178983 4.789846 5.057674 3.798750 4.686004 5.545541 4.286501 5.043675 2.785848 2.396341 2.398083 5.442876 1.392669 1.389182 5.215666 6.735418 4.870022 0.000000 2.713368 8.398733 2.720492 6.311414 6.012578 3.705833 5.906082 8.040967 5.035910 6.481743 4.687790 6.553934 7.683713 5.766753 2.438215 8.083131 6.272483 7.353355 1.389847 2.791353 7.429184 0.000000 4.534307 6.413466 2.730117 6.126500 4.905483 3.720567 4.324116 6.566895 4.494075 6.205278 4.449133 5.746516 6.582365 4.795521 2.431262 6.607019 4.809944 6.220129 2.780859 1.390585 5.773038 2.422224 0.000000 4.005669 7.709806 1.757331 6.781771 5.909976 4.193871 5.533933 7.749260 5.218195 6.890268 5.079617 6.659883 7.647173 5.719887 2.796242 7.808131 5.914568 7.252220 2.394936 2.401209 6.996330 1.391203 1.390725 0.000000 7.608217 4.325565 8.121652 4.589182 2.093366 4.831518 1.321483 1.362333 3.486480 5.131968 4.115514 4.278593 3.786643 4.486193 5.143466 3.494076 4.242499 2.096727 6.497684 4.536149 3.729070 7.208732 5.494964 6.765013 0.000000 4.980481 7.736031 7.621620 2.907599 2.066936 3.235543 3.319851 3.926336 1.092268 4.565323 2.160175 4.960281 5.343768 5.433693 3.833829 6.094192 6.172480 2.659133 4.666343 4.334617 6.452700 5.711111 5.445777 6.035640 4.148284 0.000000 4.352511 7.068933 5.920241 3.724317 2.086383 2.666947 2.714378 4.228654 1.089969 4.888231 2.162050 4.945676 5.503145 4.946009 2.609976 5.993471 5.479992 3.283025 3.487318 2.795249 5.960374 4.288767 3.747895 4.385651 3.892503 1.774800 0.000000 6.140914 6.577653 9.683993 2.364934 5.113469 3.975891 5.390020 5.856166 4.952294 1.091504 3.712672 2.168099 2.770819 3.346775 5.295012 4.129188 4.541794 5.404297 6.220560 5.962834 4.837549 7.513230 7.295721 7.967820 5.800385 5.254958 5.818408 0.000000 4.556602 6.552126 8.130888 2.423647 4.921307 2.651675 5.094086 6.210973 4.417095 1.088368 2.924834 2.166543 3.429369 2.653220 3.859307 4.591481 4.043418 5.632414 4.623358 4.688974 4.818461 5.889419 5.935794 6.436601 5.861787 4.903635 5.029095 1.776399 0.000000 7.725559 4.863641 10.102939 3.272501 4.335547 4.914029 4.293448 4.087617 4.945808 2.724527 4.313002 2.154117 1.084609 3.391232 6.008815 2.138620 3.870362 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9.459527 3.703732 2.140315 5.040764 3.239926 2.146584 2.873763 5.186519 3.819003 5.209304 4.892808 5.988272 5.770691 5.405974 6.419361 1.079164 6.889097 5.861650 6.135671 7.888663 7.007412 7.929008 3.154720 2.560563 3.693802 5.592227 5.960635 4.603255 6.521026 5.551592 7.213913 0.000000 4.876504 4.869132 4.881342 4.469115 3.122655 2.676670 2.371205 4.623136 3.097538 4.558891 3.008296 3.905001 4.548362 3.184649 2.142182 4.588635 3.225281 4.375610 3.384735 1.082498 3.966115 3.873782 2.151409 3.386882 3.543180 4.183145 2.797858 5.618221 4.604075 5.362264 3.163188 5.423787 3.250798 5.254606 0.000000 2.845575 9.434965 2.865952 7.117751 6.986638 4.570480 6.954902 9.057002 5.920087 7.297783 5.557351 7.485285 8.664974 6.713820 3.414989 9.113438 7.267141 8.312364 2.147745 3.872477 8.461148 1.081142 3.404059 2.156108 8.263518 6.488335 5.161146 8.288827 6.616455 9.371575 5.865468 10.095238 6.955387 8.783243 4.954877 0.000000 5.616475 6.074715 2.871458 6.834117 5.241202 4.598633 4.442995 6.629822 5.097016 6.866061 5.206178 6.205165 6.878958 5.190251 3.411370 6.684685 4.909770 6.475722 3.863047 2.150719 5.733205 3.400912 1.082200 2.149961 5.455202 6.079308 4.358668 7.944668 6.696406 7.770088 4.910141 7.459929 4.385890 7.348777 2.485007 4.296437 0.000000 8.326575 3.551751 8.331203 5.444057 3.133134 5.535508 2.099020 2.155370 4.469992 5.710181 4.975842 4.630297 4.005001 4.665674 5.735463 3.327917 4.098767 3.138326 7.095014 4.937071 3.370034 7.693882 5.750074 7.096454 1.079042 5.199100 4.776610 6.357199 6.430323 4.444313 5.479022 3.323907 4.604227 4.167435 3.879031 8.766824 5.530280 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156377 0.1177830 0.0996271 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473285 -2653.77617473283 0.000000000015 -2653.77617473 2 2.646281638122e+03 -1.179456297612e+04 3.727801583189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.72% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.95D+02 7.36D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.04D+02 1.97D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.30D+00 7.43D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 7.67D-03 6.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.44D-05 5.13D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 4.36D-08 1.32D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-11 5.32D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 8.88D-14 1.97D-08. 2 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.29D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.647 16.459 311.293 -18.438 17.789 200.634 496.375 29.818 526.564 -46.064 33.709 319.286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108005.100S Thu Jul 22 03:50:19 2021 -1.08525965e-01 -1.08314804e+00 2.22078675e-02 3.34646782e+02 1.64587934e+01 3.11292932e+02 -1.84375600e+01 1.77891467e+01 2.00634119e+02 -1.9450 -1.1669 -0.0017 -0.0016 -0.0013 3.4570 14.3261 21.1947 22.6961 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 14.3034 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0.000002145 -0.000010500 -0.000001731 0.000006681 -0.000004594 -0.000000080 0.000005271 -0.000001962 -0.000000466 0.000012367 0.000005276 -0.000000645 0.000003432 -0.000001041 0.000001921 -0.000013042 0.000017681 -0.000003933 -0.000001817 0.000003895 0.000001822 -0.000000437 -0.000001570 0.000003964 -0.000001795 0.000000495 -0.000002148 -0.000002771 0.000001950 -0.000005551 -0.000001034 0.000001290 -0.000002958 0.000000224 -0.000000314 0.000002477 0.000000984 0.000006069 -0.000000562 -0.000002724 0.000003876 0.000006340 0.000005005 -0.000008054 0.000005826 0.000000587 -0.000001753 -0.000003914 0.000002903 -0.000004580 0.000005490 -0.000003130 0.000008035 0.000001722 0.000000619 0.000001113 -0.000009051 -0.000005099 0.000005026 -0.000001791 0.000000435 -0.000000043 0.000000689 -0.000001874 0.000002444 0.000000576 -0.000000766 -0.000000742 -0.000001387 -0.000001513 -0.000000945 0.000000183 -0.000000608 -0.000000915 -0.000000530 -0.000000156 -0.000001020 0.000001064 0.000000174 -0.000000950 0.000000587 0.000000299 0.000000114 0.000000616 -0.000002282 -0.000000469 -0.000001607 -0.000000776 0.000000858 0.000000711 -0.000000081 0.000000701 -0.000000404 0.000001181 -0.000000795 0.000000025 0.000000453 -0.000000544 -0.000000554 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 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/gas/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7565499148 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 -0.0529698353 0.000000 9.205686 0.000000 5.421552 8.769878 0.000000 4.995033 6.832119 8.534328 0.000000 5.965287 5.864930 7.444606 3.219191 0.000000 2.981615 6.535930 5.950596 2.654961 3.427198 0.000000 6.333386 4.665465 6.971964 3.942221 1.359542 3.650196 0.000000 8.098027 5.384176 9.166955 4.498743 2.193124 5.366043 2.261307 0.000000 4.656977 6.799149 6.836761 2.771038 1.454578 2.499938 2.446923 3.609762 0.000000 5.307515 6.044342 8.607712 1.856978 4.348202 2.940721 4.547888 5.361125 4.109620 0.000000 3.859078 6.539842 6.819188 1.785706 2.456543 1.265132 3.051407 4.390080 1.528380 2.786007 0.000000 5.993287 4.545259 8.295644 2.775301 4.088584 3.272748 3.850018 4.769265 4.260413 1.503295 3.187233 0.000000 7.249430 4.015017 9.239011 3.363897 4.129989 4.388022 3.813777 4.121076 4.719261 2.520966 4.001485 1.399334 0.000000 5.680143 4.019962 7.254261 3.727160 4.437454 3.134493 3.874096 5.312619 4.540244 2.520216 3.491922 1.396972 2.406001 0.000000 2.734851 6.672241 4.553564 4.002811 3.885415 1.401573 3.848290 5.891678 2.988381 4.228146 2.367758 4.267564 5.340170 3.718733 0.000000 8.080255 2.726014 9.260708 4.573336 4.499039 5.175687 3.799438 4.078534 5.352873 3.802207 4.871301 2.427799 1.389023 2.788101 5.861110 0.000000 6.697700 2.727122 7.262171 4.849791 4.781959 4.157734 3.855932 5.284082 5.192708 3.804145 4.458558 2.427724 2.785984 1.393368 4.420766 2.424019 0.000000 7.140007 6.197226 8.756882 3.635396 1.352460 4.587571 2.212237 1.319282 2.538307 4.864846 3.472968 4.618257 4.283990 5.238658 5.201661 4.619121 5.519546 0.000000 1.753517 7.928628 4.010744 4.984995 5.118510 2.424892 5.185862 7.206404 4.024814 5.212703 3.443392 5.458706 6.630631 4.867493 1.404591 7.203962 5.609446 6.425059 0.000000 4.026752 5.807555 4.021506 4.751502 3.763424 2.452782 3.287345 5.523071 3.323146 4.872604 3.113913 4.471398 5.330138 3.684825 1.402130 5.514891 3.930072 5.094799 2.406790 0.000000 7.818410 1.760002 8.316392 5.178983 4.789846 5.057674 3.798750 4.686004 5.545541 4.286501 5.043675 2.785848 2.396341 2.398083 5.442876 1.392669 1.389182 5.215666 6.735418 4.870022 0.000000 2.713368 8.398733 2.720492 6.311414 6.012578 3.705833 5.906082 8.040967 5.035910 6.481743 4.687790 6.553934 7.683713 5.766753 2.438215 8.083131 6.272483 7.353355 1.389847 2.791353 7.429184 0.000000 4.534307 6.413466 2.730117 6.126500 4.905483 3.720567 4.324116 6.566895 4.494075 6.205278 4.449133 5.746516 6.582365 4.795521 2.431262 6.607019 4.809944 6.220129 2.780859 1.390585 5.773038 2.422224 0.000000 4.005669 7.709806 1.757331 6.781771 5.909976 4.193871 5.533933 7.749260 5.218195 6.890268 5.079617 6.659883 7.647173 5.719887 2.796242 7.808131 5.914568 7.252220 2.394936 2.401209 6.996330 1.391203 1.390725 0.000000 7.608217 4.325565 8.121652 4.589182 2.093366 4.831518 1.321483 1.362333 3.486480 5.131968 4.115514 4.278593 3.786643 4.486193 5.143466 3.494076 4.242499 2.096727 6.497684 4.536149 3.729070 7.208732 5.494964 6.765013 0.000000 4.980481 7.736031 7.621620 2.907599 2.066936 3.235543 3.319851 3.926336 1.092268 4.565323 2.160175 4.960281 5.343768 5.433693 3.833829 6.094192 6.172480 2.659133 4.666343 4.334617 6.452700 5.711111 5.445777 6.035640 4.148284 0.000000 4.352511 7.068933 5.920241 3.724317 2.086383 2.666947 2.714378 4.228654 1.089969 4.888231 2.162050 4.945676 5.503145 4.946009 2.609976 5.993471 5.479992 3.283025 3.487318 2.795249 5.960374 4.288767 3.747895 4.385651 3.892503 1.774800 0.000000 6.140914 6.577653 9.683993 2.364934 5.113469 3.975891 5.390020 5.856166 4.952294 1.091504 3.712672 2.168099 2.770819 3.346775 5.295012 4.129188 4.541794 5.404297 6.220560 5.962834 4.837549 7.513230 7.295721 7.967820 5.800385 5.254958 5.818408 0.000000 4.556602 6.552126 8.130888 2.423647 4.921307 2.651675 5.094086 6.210973 4.417095 1.088368 2.924834 2.166543 3.429369 2.653220 3.859307 4.591481 4.043418 5.632414 4.623358 4.688974 4.818461 5.889419 5.935794 6.436601 5.861787 4.903635 5.029095 1.776399 0.000000 7.725559 4.863641 10.102939 3.272501 4.335547 4.914029 4.293448 4.087617 4.945808 2.724527 4.313002 2.154117 1.084609 3.391232 6.008815 2.138620 3.870362 4.197804 7.275261 6.125585 3.377281 8.413031 7.431546 8.465813 4.112944 5.370051 5.862744 2.626374 3.771382 0.000000 4.854134 4.870290 6.617820 3.915362 4.854552 2.715784 4.395954 6.067773 4.645625 2.722308 3.441371 2.149640 3.389491 1.082952 3.157717 3.870985 2.143866 5.822814 4.104228 3.337127 3.378395 4.987945 4.364627 5.080763 5.224547 5.536365 4.907280 3.627752 2.407858 4.289274 0.000000 9.071219 2.860429 10.133258 5.278321 4.960305 6.127767 4.283451 4.035441 5.994283 4.672722 5.691152 3.410947 2.154344 3.870313 6.816741 1.082257 3.401463 4.808740 8.184799 6.408804 2.151093 9.050338 7.467720 8.719323 3.642800 6.652947 6.671284 4.855486 5.546578 2.472083 4.953159 0.000000 6.790499 2.864475 6.651356 5.697824 5.409329 4.552781 4.373163 6.023091 5.739817 4.674457 5.056744 3.410176 3.868300 2.157147 4.500348 3.402363 1.082357 6.268433 5.551787 3.818654 2.148436 5.991501 4.411084 5.480539 4.851131 6.779694 5.838127 5.467686 4.730214 4.952604 2.477912 4.291065 0.000000 7.381348 7.192272 9.459527 3.703732 2.140315 5.040764 3.239926 2.146584 2.873763 5.186519 3.819003 5.209304 4.892808 5.988272 5.770691 5.405974 6.419361 1.079164 6.889097 5.861650 6.135671 7.888663 7.007412 7.929008 3.154720 2.560563 3.693802 5.592227 5.960635 4.603255 6.521026 5.551592 7.213913 0.000000 4.876504 4.869132 4.881342 4.469115 3.122655 2.676670 2.371205 4.623136 3.097538 4.558891 3.008296 3.905001 4.548362 3.184649 2.142182 4.588635 3.225281 4.375610 3.384735 1.082498 3.966115 3.873782 2.151409 3.386882 3.543180 4.183145 2.797858 5.618221 4.604075 5.362264 3.163188 5.423787 3.250798 5.254606 0.000000 2.845575 9.434965 2.865952 7.117751 6.986638 4.570480 6.954902 9.057002 5.920087 7.297783 5.557351 7.485285 8.664974 6.713820 3.414989 9.113438 7.267141 8.312364 2.147745 3.872477 8.461148 1.081142 3.404059 2.156108 8.263518 6.488335 5.161146 8.288827 6.616455 9.371575 5.865468 10.095238 6.955387 8.783243 4.954877 0.000000 5.616475 6.074715 2.871458 6.834117 5.241202 4.598633 4.442995 6.629822 5.097016 6.866061 5.206178 6.205165 6.878958 5.190251 3.411370 6.684685 4.909770 6.475722 3.863047 2.150719 5.733205 3.400912 1.082200 2.149961 5.455202 6.079308 4.358668 7.944668 6.696406 7.770088 4.910141 7.459929 4.385890 7.348777 2.485007 4.296437 0.000000 8.326575 3.551751 8.331203 5.444057 3.133134 5.535508 2.099020 2.155370 4.469992 5.710181 4.975842 4.630297 4.005001 4.665674 5.735463 3.327917 4.098767 3.138326 7.095014 4.937071 3.370034 7.693882 5.750074 7.096454 1.079042 5.199100 4.776610 6.357199 6.430323 4.444313 5.479022 3.323907 4.604227 4.167435 3.879031 8.766824 5.530280 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156377 0.1177830 0.0996271 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473284 -2653.77617473257 0.000000000273 -2653.77617473 2 2.646281637979e+03 -1.179456297571e+04 3.727801582917e+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. PT1284.400S Thu Jul 22 03:51:40 2021 GINC-DEPAZ11 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=8.156e-10 Dipole=-0.0432877,-0.7121273,0.822485 Quadrupole=4.939007,-0.4865569,-4.4524501,1.878145,1.071336,-7.4290332 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.0686908955 1.7603905942 3.9758315335 0 2.6761148395 -0.2892028926 -4.180163195 0 -2.9369117851 4.9731031731 0.0284967637 0 0.779953125 -2.4470517264 2.0187167496 0 -1.3388079366 -2.2853415076 -0.3995241274 0 -0.0560575996 0.0581732787 1.7471418547 0 -0.8861763245 -1.527990316 -1.4338834671 0 -0.8401947981 -3.7219180234 -1.9798485353 0 -1.6330702687 -1.6825078089 0.8911336989 0 2.3907261756 -1.5728747085 1.7193973903 0 -0.3583002612 -1.1541052715 1.5481698294 0 2.5573186437 -1.2378518218 0.2634090377 0 2.7816529463 -2.2490057004 -0.6775363729 0 2.4115256175 0.0769149979 -0.1856614928 0 -0.8119386224 1.1586003617 1.320396075 0 2.8398043217 -1.9643871851 -2.0358420655 0 2.4631657164 0.3793127636 -1.5448386477 0 -1.2858684994 -3.5918731043 -0.7449529392 0 -1.2835723527 2.0840569393 2.265894051 0 -1.0063717008 1.4459108452 -0.0381383539 0 2.6648550776 -0.6485951449 -2.4572822436 0 -1.9414408984 3.2458033955 1.8795910069 0 -1.652495337 2.6099364381 -0.4397525547 0 -2.1156792149 3.5002638772 0.5230009214 0 -0.6078869627 -2.4331882002 -2.3555603184 0 -2.084707299 -2.4522313834 1.5208943728 0 -2.3502215324 -0.8729116493 0.7559319513 0 3.1388546665 -2.2861948047 2.069910425 0 2.4145119871 -0.689344765 2.3544987683 0 2.8813394839 -3.2776679566 -0.3484583754 0 2.2314084808 0.8702556242 0.5291490082 0 2.9982097981 -2.7518647585 -2.7611470898 0 2.3328140989 1.3968296841 -1.890041678 0 -1.5778287042 -4.3876869251 -0.0770952552 0 -0.6480314174 0.7369040088 -0.7734642195 0 -2.3073928248 3.9374907385 2.6255903624 0 -1.7964341964 2.8203793086 -1.4914899066 0 -0.2227195294 -2.1544159339 -3.3242007932 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 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7565499148 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 -0.0529698353 0.000000 9.205686 0.000000 5.421552 8.769878 0.000000 4.995033 6.832119 8.534328 0.000000 5.965287 5.864930 7.444606 3.219191 0.000000 2.981615 6.535930 5.950596 2.654961 3.427198 0.000000 6.333386 4.665465 6.971964 3.942221 1.359542 3.650196 0.000000 8.098027 5.384176 9.166955 4.498743 2.193124 5.366043 2.261307 0.000000 4.656977 6.799149 6.836761 2.771038 1.454578 2.499938 2.446923 3.609762 0.000000 5.307515 6.044342 8.607712 1.856978 4.348202 2.940721 4.547888 5.361125 4.109620 0.000000 3.859078 6.539842 6.819188 1.785706 2.456543 1.265132 3.051407 4.390080 1.528380 2.786007 0.000000 5.993287 4.545259 8.295644 2.775301 4.088584 3.272748 3.850018 4.769265 4.260413 1.503295 3.187233 0.000000 7.249430 4.015017 9.239011 3.363897 4.129989 4.388022 3.813777 4.121076 4.719261 2.520966 4.001485 1.399334 0.000000 5.680143 4.019962 7.254261 3.727160 4.437454 3.134493 3.874096 5.312619 4.540244 2.520216 3.491922 1.396972 2.406001 0.000000 2.734851 6.672241 4.553564 4.002811 3.885415 1.401573 3.848290 5.891678 2.988381 4.228146 2.367758 4.267564 5.340170 3.718733 0.000000 8.080255 2.726014 9.260708 4.573336 4.499039 5.175687 3.799438 4.078534 5.352873 3.802207 4.871301 2.427799 1.389023 2.788101 5.861110 0.000000 6.697700 2.727122 7.262171 4.849791 4.781959 4.157734 3.855932 5.284082 5.192708 3.804145 4.458558 2.427724 2.785984 1.393368 4.420766 2.424019 0.000000 7.140007 6.197226 8.756882 3.635396 1.352460 4.587571 2.212237 1.319282 2.538307 4.864846 3.472968 4.618257 4.283990 5.238658 5.201661 4.619121 5.519546 0.000000 1.753517 7.928628 4.010744 4.984995 5.118510 2.424892 5.185862 7.206404 4.024814 5.212703 3.443392 5.458706 6.630631 4.867493 1.404591 7.203962 5.609446 6.425059 0.000000 4.026752 5.807555 4.021506 4.751502 3.763424 2.452782 3.287345 5.523071 3.323146 4.872604 3.113913 4.471398 5.330138 3.684825 1.402130 5.514891 3.930072 5.094799 2.406790 0.000000 7.818410 1.760002 8.316392 5.178983 4.789846 5.057674 3.798750 4.686004 5.545541 4.286501 5.043675 2.785848 2.396341 2.398083 5.442876 1.392669 1.389182 5.215666 6.735418 4.870022 0.000000 2.713368 8.398733 2.720492 6.311414 6.012578 3.705833 5.906082 8.040967 5.035910 6.481743 4.687790 6.553934 7.683713 5.766753 2.438215 8.083131 6.272483 7.353355 1.389847 2.791353 7.429184 0.000000 4.534307 6.413466 2.730117 6.126500 4.905483 3.720567 4.324116 6.566895 4.494075 6.205278 4.449133 5.746516 6.582365 4.795521 2.431262 6.607019 4.809944 6.220129 2.780859 1.390585 5.773038 2.422224 0.000000 4.005669 7.709806 1.757331 6.781771 5.909976 4.193871 5.533933 7.749260 5.218195 6.890268 5.079617 6.659883 7.647173 5.719887 2.796242 7.808131 5.914568 7.252220 2.394936 2.401209 6.996330 1.391203 1.390725 0.000000 7.608217 4.325565 8.121652 4.589182 2.093366 4.831518 1.321483 1.362333 3.486480 5.131968 4.115514 4.278593 3.786643 4.486193 5.143466 3.494076 4.242499 2.096727 6.497684 4.536149 3.729070 7.208732 5.494964 6.765013 0.000000 4.980481 7.736031 7.621620 2.907599 2.066936 3.235543 3.319851 3.926336 1.092268 4.565323 2.160175 4.960281 5.343768 5.433693 3.833829 6.094192 6.172480 2.659133 4.666343 4.334617 6.452700 5.711111 5.445777 6.035640 4.148284 0.000000 4.352511 7.068933 5.920241 3.724317 2.086383 2.666947 2.714378 4.228654 1.089969 4.888231 2.162050 4.945676 5.503145 4.946009 2.609976 5.993471 5.479992 3.283025 3.487318 2.795249 5.960374 4.288767 3.747895 4.385651 3.892503 1.774800 0.000000 6.140914 6.577653 9.683993 2.364934 5.113469 3.975891 5.390020 5.856166 4.952294 1.091504 3.712672 2.168099 2.770819 3.346775 5.295012 4.129188 4.541794 5.404297 6.220560 5.962834 4.837549 7.513230 7.295721 7.967820 5.800385 5.254958 5.818408 0.000000 4.556602 6.552126 8.130888 2.423647 4.921307 2.651675 5.094086 6.210973 4.417095 1.088368 2.924834 2.166543 3.429369 2.653220 3.859307 4.591481 4.043418 5.632414 4.623358 4.688974 4.818461 5.889419 5.935794 6.436601 5.861787 4.903635 5.029095 1.776399 0.000000 7.725559 4.863641 10.102939 3.272501 4.335547 4.914029 4.293448 4.087617 4.945808 2.724527 4.313002 2.154117 1.084609 3.391232 6.008815 2.138620 3.870362 4.197804 7.275261 6.125585 3.377281 8.413031 7.431546 8.465813 4.112944 5.370051 5.862744 2.626374 3.771382 0.000000 4.854134 4.870290 6.617820 3.915362 4.854552 2.715784 4.395954 6.067773 4.645625 2.722308 3.441371 2.149640 3.389491 1.082952 3.157717 3.870985 2.143866 5.822814 4.104228 3.337127 3.378395 4.987945 4.364627 5.080763 5.224547 5.536365 4.907280 3.627752 2.407858 4.289274 0.000000 9.071219 2.860429 10.133258 5.278321 4.960305 6.127767 4.283451 4.035441 5.994283 4.672722 5.691152 3.410947 2.154344 3.870313 6.816741 1.082257 3.401463 4.808740 8.184799 6.408804 2.151093 9.050338 7.467720 8.719323 3.642800 6.652947 6.671284 4.855486 5.546578 2.472083 4.953159 0.000000 6.790499 2.864475 6.651356 5.697824 5.409329 4.552781 4.373163 6.023091 5.739817 4.674457 5.056744 3.410176 3.868300 2.157147 4.500348 3.402363 1.082357 6.268433 5.551787 3.818654 2.148436 5.991501 4.411084 5.480539 4.851131 6.779694 5.838127 5.467686 4.730214 4.952604 2.477912 4.291065 0.000000 7.381348 7.192272 9.459527 3.703732 2.140315 5.040764 3.239926 2.146584 2.873763 5.186519 3.819003 5.209304 4.892808 5.988272 5.770691 5.405974 6.419361 1.079164 6.889097 5.861650 6.135671 7.888663 7.007412 7.929008 3.154720 2.560563 3.693802 5.592227 5.960635 4.603255 6.521026 5.551592 7.213913 0.000000 4.876504 4.869132 4.881342 4.469115 3.122655 2.676670 2.371205 4.623136 3.097538 4.558891 3.008296 3.905001 4.548362 3.184649 2.142182 4.588635 3.225281 4.375610 3.384735 1.082498 3.966115 3.873782 2.151409 3.386882 3.543180 4.183145 2.797858 5.618221 4.604075 5.362264 3.163188 5.423787 3.250798 5.254606 0.000000 2.845575 9.434965 2.865952 7.117751 6.986638 4.570480 6.954902 9.057002 5.920087 7.297783 5.557351 7.485285 8.664974 6.713820 3.414989 9.113438 7.267141 8.312364 2.147745 3.872477 8.461148 1.081142 3.404059 2.156108 8.263518 6.488335 5.161146 8.288827 6.616455 9.371575 5.865468 10.095238 6.955387 8.783243 4.954877 0.000000 5.616475 6.074715 2.871458 6.834117 5.241202 4.598633 4.442995 6.629822 5.097016 6.866061 5.206178 6.205165 6.878958 5.190251 3.411370 6.684685 4.909770 6.475722 3.863047 2.150719 5.733205 3.400912 1.082200 2.149961 5.455202 6.079308 4.358668 7.944668 6.696406 7.770088 4.910141 7.459929 4.385890 7.348777 2.485007 4.296437 0.000000 8.326575 3.551751 8.331203 5.444057 3.133134 5.535508 2.099020 2.155370 4.469992 5.710181 4.975842 4.630297 4.005001 4.665674 5.735463 3.327917 4.098767 3.138326 7.095014 4.937071 3.370034 7.693882 5.750074 7.096454 1.079042 5.199100 4.776610 6.357199 6.430323 4.444313 5.479022 3.323907 4.604227 4.167435 3.879031 8.766824 5.530280 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156377 0.1177830 0.0996271 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473284 -2653.77617473 1 2.646281637904e+03 -1.179456297621e+04 3.727801583491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8375 323.08 0.1011 0.000 105 106 0.67616 -2653.63514877 2 Singlet-A 4.3084 287.77 0.0684 0.000 103 106 0.15314 104 106 0.66385 105 106 0.10281 3 Singlet-A 4.5511 272.43 0.0074 0.000 102 106 0.32385 102 110 -0.11414 103 106 0.18791 104 106 -0.10787 105 107 0.48514 105 108 0.27580 4 Singlet-A 4.6304 267.76 0.0149 0.000 102 106 -0.15589 103 106 0.61028 104 106 -0.16572 104 107 0.11102 105 108 -0.15944 5 Singlet-A 4.7649 260.20 0.0311 0.000 102 106 -0.24519 103 106 -0.15575 105 107 0.46197 105 108 -0.40793 6 Singlet-A 4.9427 250.84 0.0091 0.000 101 106 -0.33043 101 107 -0.20003 102 106 -0.13992 103 107 -0.18289 103 108 0.10119 104 107 0.13749 104 108 -0.29262 104 109 0.35063 105 109 0.16089 7 Singlet-A 4.9756 249.18 0.0356 0.000 102 106 0.47692 102 110 0.13523 105 108 -0.42071 105 109 0.20029 8 Singlet-A 5.0195 247.00 0.0355 0.000 103 106 -0.10963 103 107 0.33633 103 108 -0.14030 104 107 0.53183 105 109 0.13604 9 Singlet-A 5.0731 244.40 0.0391 0.000 101 106 0.21702 102 106 -0.18735 102 110 -0.10567 105 109 0.59764 10 Singlet-A 5.1337 241.51 0.0062 0.000 101 106 0.55866 101 107 -0.14429 104 107 0.15628 104 108 -0.16809 104 109 0.22129 105 109 -0.13536 PT43832.400S Thu Jul 22 04:37:33 2021 GINC-DEPAZ11 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=5.183e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.0686908955 1.7603905942 3.9758315335 0 2.6761148395 -0.2892028926 -4.180163195 0 -2.9369117851 4.9731031731 0.0284967637 0 0.779953125 -2.4470517264 2.0187167496 0 -1.3388079366 -2.2853415076 -0.3995241274 0 -0.0560575996 0.0581732787 1.7471418547 0 -0.8861763245 -1.527990316 -1.4338834671 0 -0.8401947981 -3.7219180234 -1.9798485353 0 -1.6330702687 -1.6825078089 0.8911336989 0 2.3907261756 -1.5728747085 1.7193973903 0 -0.3583002612 -1.1541052715 1.5481698294 0 2.5573186437 -1.2378518218 0.2634090377 0 2.7816529463 -2.2490057004 -0.6775363729 0 2.4115256175 0.0769149979 -0.1856614928 0 -0.8119386224 1.1586003617 1.320396075 0 2.8398043217 -1.9643871851 -2.0358420655 0 2.4631657164 0.3793127636 -1.5448386477 0 -1.2858684994 -3.5918731043 -0.7449529392 0 -1.2835723527 2.0840569393 2.265894051 0 -1.0063717008 1.4459108452 -0.0381383539 0 2.6648550776 -0.6485951449 -2.4572822436 0 -1.9414408984 3.2458033955 1.8795910069 0 -1.652495337 2.6099364381 -0.4397525547 0 -2.1156792149 3.5002638772 0.5230009214 0 -0.6078869627 -2.4331882002 -2.3555603184 0 -2.084707299 -2.4522313834 1.5208943728 0 -2.3502215324 -0.8729116493 0.7559319513 0 3.1388546665 -2.2861948047 2.069910425 0 2.4145119871 -0.689344765 2.3544987683 0 2.8813394839 -3.2776679566 -0.3484583754 0 2.2314084808 0.8702556242 0.5291490082 0 2.9982097981 -2.7518647585 -2.7611470898 0 2.3328140989 1.3968296841 -1.890041678 0 -1.5778287042 -4.3876869251 -0.0770952552 0 -0.6480314174 0.7369040088 -0.7734642195 0 -2.3073928248 3.9374907385 2.6255903624 0 -1.7964341964 2.8203793086 -1.4914899066 0 -0.2227195294 -2.1544159339 -3.3242007932 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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF10 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2766.7565499148 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 -0.0529698353 0.000000 9.205686 0.000000 5.421552 8.769878 0.000000 4.995033 6.832119 8.534328 0.000000 5.965287 5.864930 7.444606 3.219191 0.000000 2.981615 6.535930 5.950596 2.654961 3.427198 0.000000 6.333386 4.665465 6.971964 3.942221 1.359542 3.650196 0.000000 8.098027 5.384176 9.166955 4.498743 2.193124 5.366043 2.261307 0.000000 4.656977 6.799149 6.836761 2.771038 1.454578 2.499938 2.446923 3.609762 0.000000 5.307515 6.044342 8.607712 1.856978 4.348202 2.940721 4.547888 5.361125 4.109620 0.000000 3.859078 6.539842 6.819188 1.785706 2.456543 1.265132 3.051407 4.390080 1.528380 2.786007 0.000000 5.993287 4.545259 8.295644 2.775301 4.088584 3.272748 3.850018 4.769265 4.260413 1.503295 3.187233 0.000000 7.249430 4.015017 9.239011 3.363897 4.129989 4.388022 3.813777 4.121076 4.719261 2.520966 4.001485 1.399334 0.000000 5.680143 4.019962 7.254261 3.727160 4.437454 3.134493 3.874096 5.312619 4.540244 2.520216 3.491922 1.396972 2.406001 0.000000 2.734851 6.672241 4.553564 4.002811 3.885415 1.401573 3.848290 5.891678 2.988381 4.228146 2.367758 4.267564 5.340170 3.718733 0.000000 8.080255 2.726014 9.260708 4.573336 4.499039 5.175687 3.799438 4.078534 5.352873 3.802207 4.871301 2.427799 1.389023 2.788101 5.861110 0.000000 6.697700 2.727122 7.262171 4.849791 4.781959 4.157734 3.855932 5.284082 5.192708 3.804145 4.458558 2.427724 2.785984 1.393368 4.420766 2.424019 0.000000 7.140007 6.197226 8.756882 3.635396 1.352460 4.587571 2.212237 1.319282 2.538307 4.864846 3.472968 4.618257 4.283990 5.238658 5.201661 4.619121 5.519546 0.000000 1.753517 7.928628 4.010744 4.984995 5.118510 2.424892 5.185862 7.206404 4.024814 5.212703 3.443392 5.458706 6.630631 4.867493 1.404591 7.203962 5.609446 6.425059 0.000000 4.026752 5.807555 4.021506 4.751502 3.763424 2.452782 3.287345 5.523071 3.323146 4.872604 3.113913 4.471398 5.330138 3.684825 1.402130 5.514891 3.930072 5.094799 2.406790 0.000000 7.818410 1.760002 8.316392 5.178983 4.789846 5.057674 3.798750 4.686004 5.545541 4.286501 5.043675 2.785848 2.396341 2.398083 5.442876 1.392669 1.389182 5.215666 6.735418 4.870022 0.000000 2.713368 8.398733 2.720492 6.311414 6.012578 3.705833 5.906082 8.040967 5.035910 6.481743 4.687790 6.553934 7.683713 5.766753 2.438215 8.083131 6.272483 7.353355 1.389847 2.791353 7.429184 0.000000 4.534307 6.413466 2.730117 6.126500 4.905483 3.720567 4.324116 6.566895 4.494075 6.205278 4.449133 5.746516 6.582365 4.795521 2.431262 6.607019 4.809944 6.220129 2.780859 1.390585 5.773038 2.422224 0.000000 4.005669 7.709806 1.757331 6.781771 5.909976 4.193871 5.533933 7.749260 5.218195 6.890268 5.079617 6.659883 7.647173 5.719887 2.796242 7.808131 5.914568 7.252220 2.394936 2.401209 6.996330 1.391203 1.390725 0.000000 7.608217 4.325565 8.121652 4.589182 2.093366 4.831518 1.321483 1.362333 3.486480 5.131968 4.115514 4.278593 3.786643 4.486193 5.143466 3.494076 4.242499 2.096727 6.497684 4.536149 3.729070 7.208732 5.494964 6.765013 0.000000 4.980481 7.736031 7.621620 2.907599 2.066936 3.235543 3.319851 3.926336 1.092268 4.565323 2.160175 4.960281 5.343768 5.433693 3.833829 6.094192 6.172480 2.659133 4.666343 4.334617 6.452700 5.711111 5.445777 6.035640 4.148284 0.000000 4.352511 7.068933 5.920241 3.724317 2.086383 2.666947 2.714378 4.228654 1.089969 4.888231 2.162050 4.945676 5.503145 4.946009 2.609976 5.993471 5.479992 3.283025 3.487318 2.795249 5.960374 4.288767 3.747895 4.385651 3.892503 1.774800 0.000000 6.140914 6.577653 9.683993 2.364934 5.113469 3.975891 5.390020 5.856166 4.952294 1.091504 3.712672 2.168099 2.770819 3.346775 5.295012 4.129188 4.541794 5.404297 6.220560 5.962834 4.837549 7.513230 7.295721 7.967820 5.800385 5.254958 5.818408 0.000000 4.556602 6.552126 8.130888 2.423647 4.921307 2.651675 5.094086 6.210973 4.417095 1.088368 2.924834 2.166543 3.429369 2.653220 3.859307 4.591481 4.043418 5.632414 4.623358 4.688974 4.818461 5.889419 5.935794 6.436601 5.861787 4.903635 5.029095 1.776399 0.000000 7.725559 4.863641 10.102939 3.272501 4.335547 4.914029 4.293448 4.087617 4.945808 2.724527 4.313002 2.154117 1.084609 3.391232 6.008815 2.138620 3.870362 4.197804 7.275261 6.125585 3.377281 8.413031 7.431546 8.465813 4.112944 5.370051 5.862744 2.626374 3.771382 0.000000 4.854134 4.870290 6.617820 3.915362 4.854552 2.715784 4.395954 6.067773 4.645625 2.722308 3.441371 2.149640 3.389491 1.082952 3.157717 3.870985 2.143866 5.822814 4.104228 3.337127 3.378395 4.987945 4.364627 5.080763 5.224547 5.536365 4.907280 3.627752 2.407858 4.289274 0.000000 9.071219 2.860429 10.133258 5.278321 4.960305 6.127767 4.283451 4.035441 5.994283 4.672722 5.691152 3.410947 2.154344 3.870313 6.816741 1.082257 3.401463 4.808740 8.184799 6.408804 2.151093 9.050338 7.467720 8.719323 3.642800 6.652947 6.671284 4.855486 5.546578 2.472083 4.953159 0.000000 6.790499 2.864475 6.651356 5.697824 5.409329 4.552781 4.373163 6.023091 5.739817 4.674457 5.056744 3.410176 3.868300 2.157147 4.500348 3.402363 1.082357 6.268433 5.551787 3.818654 2.148436 5.991501 4.411084 5.480539 4.851131 6.779694 5.838127 5.467686 4.730214 4.952604 2.477912 4.291065 0.000000 7.381348 7.192272 9.459527 3.703732 2.140315 5.040764 3.239926 2.146584 2.873763 5.186519 3.819003 5.209304 4.892808 5.988272 5.770691 5.405974 6.419361 1.079164 6.889097 5.861650 6.135671 7.888663 7.007412 7.929008 3.154720 2.560563 3.693802 5.592227 5.960635 4.603255 6.521026 5.551592 7.213913 0.000000 4.876504 4.869132 4.881342 4.469115 3.122655 2.676670 2.371205 4.623136 3.097538 4.558891 3.008296 3.905001 4.548362 3.184649 2.142182 4.588635 3.225281 4.375610 3.384735 1.082498 3.966115 3.873782 2.151409 3.386882 3.543180 4.183145 2.797858 5.618221 4.604075 5.362264 3.163188 5.423787 3.250798 5.254606 0.000000 2.845575 9.434965 2.865952 7.117751 6.986638 4.570480 6.954902 9.057002 5.920087 7.297783 5.557351 7.485285 8.664974 6.713820 3.414989 9.113438 7.267141 8.312364 2.147745 3.872477 8.461148 1.081142 3.404059 2.156108 8.263518 6.488335 5.161146 8.288827 6.616455 9.371575 5.865468 10.095238 6.955387 8.783243 4.954877 0.000000 5.616475 6.074715 2.871458 6.834117 5.241202 4.598633 4.442995 6.629822 5.097016 6.866061 5.206178 6.205165 6.878958 5.190251 3.411370 6.684685 4.909770 6.475722 3.863047 2.150719 5.733205 3.400912 1.082200 2.149961 5.455202 6.079308 4.358668 7.944668 6.696406 7.770088 4.910141 7.459929 4.385890 7.348777 2.485007 4.296437 0.000000 8.326575 3.551751 8.331203 5.444057 3.133134 5.535508 2.099020 2.155370 4.469992 5.710181 4.975842 4.630297 4.005001 4.665674 5.735463 3.327917 4.098767 3.138326 7.095014 4.937071 3.370034 7.693882 5.750074 7.096454 1.079042 5.199100 4.776610 6.357199 6.430323 4.444313 5.479022 3.323907 4.604227 4.167435 3.879031 8.766824 5.530280 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156377 0.1177830 0.0996271 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.04D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.21D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1259 1256 1259 1259 1259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993112747 -2653.85948714167 -0.079556014201 -2653.85912034190 0.000366799771 -2653.86009653502 -0.000976193122 -2653.86012700373 -0.000030468709 -2653.86013572978 -0.000008726047 -2653.86013762639 -0.000001896611 -2653.86013768692 -0.000000060536 -2653.86013771169 -0.000000024762 -2653.86013771249 -0.000000000800 -2653.86013771272 -0.000000000229 -2653.86013771281 -0.000000000092 -2653.86013771259 0.000000000216 -2653.86013771 13 2.645915586427e+03 -1.179477044173e+04 3.728291137509e+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. PT50480.800S Thu Jul 22 05:30:09 2021 GINC-DEPAZ11 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601377 RMSD=3.238e-09 Dipole=-0.0133547,-0.7280043,0.8097378 Quadrupole=4.9975011,-0.5926738,-4.4048273,2.0194215,1.1081846,-7.3225511 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.0686908955 1.7603905942 3.9758315335 0 2.6761148395 -0.2892028926 -4.180163195 0 -2.9369117851 4.9731031731 0.0284967637 0 0.779953125 -2.4470517264 2.0187167496 0 -1.3388079366 -2.2853415076 -0.3995241274 0 -0.0560575996 0.0581732787 1.7471418547 0 -0.8861763245 -1.527990316 -1.4338834671 0 -0.8401947981 -3.7219180234 -1.9798485353 0 -1.6330702687 -1.6825078089 0.8911336989 0 2.3907261756 -1.5728747085 1.7193973903 0 -0.3583002612 -1.1541052715 1.5481698294 0 2.5573186437 -1.2378518218 0.2634090377 0 2.7816529463 -2.2490057004 -0.6775363729 0 2.4115256175 0.0769149979 -0.1856614928 0 -0.8119386224 1.1586003617 1.320396075 0 2.8398043217 -1.9643871851 -2.0358420655 0 2.4631657164 0.3793127636 -1.5448386477 0 -1.2858684994 -3.5918731043 -0.7449529392 0 -1.2835723527 2.0840569393 2.265894051 0 -1.0063717008 1.4459108452 -0.0381383539 0 2.6648550776 -0.6485951449 -2.4572822436 0 -1.9414408984 3.2458033955 1.8795910069 0 -1.652495337 2.6099364381 -0.4397525547 0 -2.1156792149 3.5002638772 0.5230009214 0 -0.6078869627 -2.4331882002 -2.3555603184 0 -2.084707299 -2.4522313834 1.5208943728 0 -2.3502215324 -0.8729116493 0.7559319513 0 3.1388546665 -2.2861948047 2.069910425 0 2.4145119871 -0.689344765 2.3544987683 0 2.8813394839 -3.2776679566 -0.3484583754 0 2.2314084808 0.8702556242 0.5291490082 0 2.9982097981 -2.7518647585 -2.7611470898 0 2.3328140989 1.3968296841 -1.890041678 0 -1.5778287042 -4.3876869251 -0.0770952552 0 -0.6480314174 0.7369040088 -0.7734642195 0 -2.3073928248 3.9374907385 2.6255903624 0 -1.7964341964 2.8203793086 -1.4914899066 0 -0.2227195294 -2.1544159339 -3.3242007932