Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization imibenconazole_trans CONF30 gas EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568271/Gau-23575.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568271/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF30/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF30 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 1.7311 1.7277 1.7251 1.8172 1.7474 1.3352 1.4333 1.3428 1.2584 1.3884 1.3101 1.3053 1.3506 1.5189 1.0913 1.0915 1.4995 1.0915 1.0895 1.3893 1.3914 1.3866 1.0816 1.3836 1.0836 1.3946 1.3942 1.3845 1.0813 1.3867 1.0811 1.0795 1.3853 1.3813 1.0817 1.3832 1.0808 1.3865 1.0807 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 38 101.1762 120.3987 109.8226 129.759 124.7538 102.5149 102.7065 112.5725 109.1776 108.6597 110.1534 108.547 107.5938 113.1855 104.2808 108.1674 111.1647 111.8365 107.7957 120.8106 111.7714 127.3923 120.9579 120.4464 118.5909 120.9683 119.7136 119.3163 121.1558 119.8677 118.9743 122.3785 119.6384 117.7899 119.3728 120.3589 120.2682 119.2291 120.5034 120.2676 110.0384 123.242 126.7191 119.6164 118.7354 121.6453 121.2815 118.3544 120.3569 119.7245 119.5929 120.6827 119.1017 120.1552 120.7418 119.5782 120.1719 120.2499 119.4095 120.01 120.5797 114.9162 121.8004 123.282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.3694 162.6787 48.1314 -0.2797 -178.5683 -178.7198 -0.1793 63.1668 -59.4909 -176.5707 -115.047 122.2953 5.2154 0.368 -179.3719 178.7304 -1.0095 -177.326 0.6733 77.4355 -107.7297 -0.0611 -179.6474 -0.3726 179.356 0.2749 179.8543 -140.8939 40.9563 -18.7861 163.0641 98.7787 -79.3711 113.9965 -66.8107 -129.0297 50.1631 -8.4853 170.7075 178.9943 -1.4804 -0.2132 179.3122 -179.1403 1.4107 0.0713 -179.3777 0.2641 -179.8375 -179.2631 0.6353 0.0172 -179.9894 179.471 -0.5356 -4.9597 175.6647 -179.8852 0.7391 -176.8148 4.154 -1.745 179.2237 179.848 -0.1721 -0.0505 179.9294 -179.9867 0.0334 0.0199 -179.96 -178.8869 0.7146 0.4941 -179.9044 1.5032 -178.4771 -179.4848 0.5349 179.5493 -0.7676 -0.0498 179.6334 179.4685 -0.2127 -0.5512 179.7676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2755.8660525827 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= 1.19D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.29D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00352 0.00656 0.00925 0.01537 0.01600 0.01813 0.02119 0.02181 0.02218 0.02250 0.02255 0.02259 0.02270 0.02271 0.02279 0.02281 0.02288 0.02290 0.02298 0.02304 0.02311 0.02331 0.02379 0.02514 0.02600 0.02695 0.03820 0.04323 0.05276 0.06334 0.06818 0.07128 0.07205 0.08019 0.10057 0.11708 0.13367 0.14022 0.15864 0.15943 0.15992 0.15999 0.16000 0.16000 0.16001 0.16010 0.16053 0.18388 0.21806 0.22115 0.22429 0.23030 0.23391 0.23458 0.23792 0.23953 0.24496 0.24643 0.24981 0.25000 0.25003 0.25031 0.25126 0.25215 0.28366 0.30121 0.30809 0.31368 0.32233 0.32626 0.32915 0.33520 0.34643 0.34678 0.34877 0.34908 0.35566 0.35767 0.35821 0.35831 0.35855 0.35888 0.35909 0.36073 0.36313 0.40347 0.42960 0.43270 0.43349 0.43402 0.44490 0.45814 0.47196 0.47536 0.47687 0.48040 0.48170 0.48282 0.48351 0.48538 0.49869 0.53733 0.55056 0.60684 0.62482 0.69178 0.85366 -2.47596222e-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 3.32897 3.32489 3.31728 3.49156 3.34286 2.56545 2.73877 2.55839 2.39321 2.64645 2.49847 2.49010 2.57659 2.89364 2.06259 2.06367 2.84678 2.06362 2.05843 2.63986 2.64249 2.63208 2.04571 2.62826 2.05015 2.64989 2.65019 2.62782 2.04567 2.63114 2.04529 2.03897 2.62993 2.62106 2.04610 2.62477 2.04329 2.63147 2.04442 2.03918 1.76422 2.10520 1.91337 2.26415 2.17383 1.78710 1.79488 1.96420 1.90123 1.88604 1.92392 1.89275 1.89414 1.98399 1.80402 1.87358 1.94613 1.95004 1.89839 2.10717 1.95971 2.21618 2.10592 2.10612 2.07115 2.11160 2.08608 2.08537 2.11397 2.08981 2.07932 2.14828 2.07743 2.05417 2.07908 2.10726 2.09682 2.07711 2.10968 2.09640 1.92289 2.14549 2.21468 2.09371 2.06507 2.12431 2.11877 2.05982 2.10421 2.08532 2.08442 2.11344 2.07486 2.09894 2.10935 2.08257 2.10412 2.09648 2.08076 2.09127 2.11115 2.00653 2.12430 2.15236 -1.27449 2.89625 0.89126 -0.05008 3.10671 -3.11467 -0.00289 1.08555 -1.05356 -3.10819 -2.01952 2.12455 0.06992 0.00495 -3.12041 3.11318 -0.01218 -3.13679 -0.01281 1.35361 -1.87729 -0.00000 -3.13796 -0.00457 3.11999 0.00287 3.14077 -2.36384 0.79411 -0.23755 2.92040 1.83381 -1.29143 1.95915 -1.18323 -2.29321 0.84760 -0.16462 2.97619 3.13878 -0.02080 -0.00204 3.12157 3.14038 0.01286 -0.00198 -3.12950 0.00680 -3.14112 -3.11682 0.01845 0.00114 -3.13845 3.12874 -0.01085 -0.08238 3.07360 -3.13578 0.02020 -3.09352 0.07761 -0.03642 3.13471 3.13323 -0.00768 -0.00207 3.14020 -3.13715 0.00377 0.00246 -3.13981 -3.12287 0.01023 0.00457 3.13766 0.02755 -3.10779 3.13886 0.00352 3.12737 -0.01429 -0.00567 3.13586 3.14006 -0.00146 -0.00775 3.13391 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00004 0.00004 -0.00001 0.00007 0.00012 0.00008 0.00010 0.00011 0.00002 0.00003 0.00004 -0.00011 -0.00002 -0.00005 0.00004 -0.00005 0.00002 -0.00004 -0.00005 -0.00010 -0.00004 0.00005 -0.00005 0.00003 -0.00003 -0.00010 -0.00015 -0.00012 -0.00017 -0.00012 -0.00018 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 0.00000 0.00001 -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 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 3.32897 3.32490 3.31728 3.49157 3.34286 2.56545 2.73877 2.55839 2.39321 2.64643 2.49846 2.49010 2.57660 2.89365 2.06259 2.06367 2.84677 2.06362 2.05843 2.63986 2.64249 2.63208 2.04571 2.62826 2.05015 2.64989 2.65019 2.62782 2.04567 2.63114 2.04529 2.03897 2.62992 2.62106 2.04610 2.62478 2.04329 2.63146 2.04442 2.03918 1.76422 2.10520 1.91337 2.26415 2.17384 1.78709 1.79488 1.96423 1.90121 1.88604 1.92391 1.89276 1.89413 1.98398 1.80402 1.87358 1.94613 1.95005 1.89838 2.10717 1.95971 2.21620 2.10593 2.10611 2.07115 2.11159 2.08607 2.08538 2.11397 2.08981 2.07932 2.14829 2.07744 2.05416 2.07908 2.10726 2.09682 2.07710 2.10968 2.09640 1.92289 2.14549 2.21467 2.09370 2.06508 2.12432 2.11877 2.05983 2.10420 2.08532 2.08442 2.11344 2.07486 2.09895 2.10935 2.08256 2.10412 2.09648 2.08076 2.09127 2.11115 2.00653 2.12429 2.15236 -1.27445 2.89629 0.89130 -0.05004 3.10669 -3.11460 -0.00277 1.08564 -1.05346 -3.10808 -2.01951 2.12458 0.06996 0.00484 -3.12043 3.11313 -0.01214 -3.13684 -0.01279 1.35357 -1.87735 -0.00010 -3.13800 -0.00452 3.11994 0.00290 3.14074 -2.36393 0.79395 -0.23766 2.92023 1.83368 -1.29161 1.95909 -1.18328 -2.29326 0.84755 -0.16467 2.97614 3.13879 -0.02079 -0.00204 3.12157 3.14038 0.01286 -0.00198 -3.12950 0.00680 -3.14112 -3.11682 0.01845 0.00114 -3.13845 3.12874 -0.01085 -0.08237 3.07361 -3.13576 0.02023 -3.09354 0.07759 -0.03645 3.13467 3.13324 -0.00768 -0.00207 3.14020 -3.13716 0.00377 0.00245 -3.13982 -3.12286 0.01022 0.00457 3.13765 0.02756 -3.10779 3.13888 0.00353 3.12734 -0.01431 -0.00569 3.13584 3.14009 -0.00144 -0.00772 3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000484 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.393007e-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 1.7616 1.7595 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5312 1.0915 1.092 1.5064 1.092 1.0893 1.397 1.3983 1.3928 1.0825 1.3908 1.0849 1.4023 1.4024 1.3906 1.0825 1.3923 1.0823 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 101.0822 120.6193 109.6279 129.726 124.5511 102.393 102.8392 112.5406 108.9324 108.0619 110.2325 108.4468 108.526 113.6743 103.3626 107.3483 111.5048 111.729 108.7696 120.7321 112.2833 126.978 120.6602 120.6718 118.668 120.9856 119.5234 119.4831 121.1216 119.7376 119.136 123.0875 119.0282 117.6952 119.1228 120.7373 120.1389 119.0096 120.8756 120.1147 110.1736 122.9274 126.8916 119.9609 118.3199 121.7142 121.3966 118.0192 120.5623 119.4802 119.4287 121.0911 118.8808 120.2605 120.8568 119.3223 120.5574 120.1194 119.219 119.8209 120.9601 114.9655 121.7132 123.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.0227 165.9431 51.0653 -2.8696 178.0013 -178.4573 -0.1656 62.1976 -60.3644 -178.0862 -115.7102 121.7278 4.006 0.2838 -178.7863 178.3722 -0.6978 -179.7251 -0.7337 77.5561 -107.5609 0.0 -179.792 -0.2617 178.7623 0.1645 179.9527 -135.4379 45.4991 -13.6105 167.3265 105.0693 -73.9937 112.2508 -67.7943 -131.3912 48.5637 -9.4318 170.5231 179.839 -1.1915 -0.1168 178.8527 179.9306 0.7369 -0.1136 -179.3073 0.3895 -179.973 -178.5804 1.0571 0.0652 -179.8199 179.2637 -0.6214 -4.72 176.1044 -179.6671 1.1573 -177.2456 4.4466 -2.0868 179.6054 179.5208 -0.4403 -0.1189 179.92 -179.7452 0.2159 0.1408 -179.8981 -178.927 0.5859 0.2616 179.7745 1.5786 -178.0634 179.8437 0.2017 179.1851 -0.8186 -0.3248 179.6715 179.9124 -0.0838 -0.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519117192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.195261 8.021487 7.398953 6.720706 7.088693 6.750685 7.103211 4.166217 3.837897 6.668712 4.342089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175591 0.1098924 0.0948895 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= 672 672 672 672 672 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 2721.9639488845 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 -0.0499070710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.0763191986 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 -0.0537753708 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.7926051300 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 -0.0525550521 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.8562214953 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 -0.0509990850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.6168050260 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 -0.0513448683 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.2502435684 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 -0.0525867456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.3704498108 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 -0.0516146415 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.3148413481 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 -0.0516321963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.4163606675 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 -0.0516992641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.2009064482 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 -0.0517163176 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.4813429459 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 -0.0517313568 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.4854255842 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 -0.0517306442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.3950808251 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 -0.0517248813 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.2438778479 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 -0.0517168777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1660172460 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 -0.0517136539 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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 -2653.13581015732 -2653.27849336440 -0.142683207079 -2653.67215829284 -0.393664928438 -2653.72193745929 -0.049779166448 -2653.77020347368 -0.048266014392 -2653.77176732436 -0.001563850687 -2653.77220124942 -0.000433925051 -2653.77223375377 -0.000032504358 -2653.77223702723 -0.000003273459 -2653.77223753809 -0.000000510860 -2653.77223759740 -0.000000059305 -2653.77223760061 -0.000000003208 -2653.77223760129 -0.000000000684 -2653.77223760136 -0.000000000075 -2653.77223760148 -0.000000000121 -2653.77223760134 0.000000000143 -2653.77223760 16 2.647030716066e+03 -1.177330996359e+04 3.716692869063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.54077069e-01 -1.31968011e+00 -4.57889167e-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 -0.000386401 0.003106440 0.014177481 -0.004230506 -0.003554262 -0.013549022 0.011754487 -0.007097928 -0.004255142 -0.003405189 0.010868834 0.005136684 -0.000536364 0.001222384 0.011425811 -0.005075696 -0.007216609 -0.001753316 -0.015791332 0.004685759 -0.008744973 0.012980991 -0.003078140 -0.007404664 -0.001236238 0.004183480 0.007459321 -0.004343224 -0.005337972 0.003567526 0.000563616 0.004841951 0.001727784 -0.000658657 -0.000672490 0.002337794 0.003048825 -0.003852583 0.002219989 -0.002002043 0.004415899 0.001474250 0.000237557 -0.000858721 -0.001747193 0.002342655 -0.004938548 -0.000837779 -0.003186505 0.004114088 -0.001885689 0.009540216 -0.001797109 0.014194289 0.001813319 -0.002539617 -0.004460361 -0.003282281 -0.000583003 -0.004489985 0.001935227 0.001665733 0.005722606 0.003649328 -0.001400313 0.003722784 -0.000931469 -0.000744750 -0.005499805 -0.005219942 0.003018110 0.001812559 0.002063174 0.000712490 -0.018147744 -0.000478504 0.000586680 -0.000594488 0.000782806 -0.000920007 0.000337386 -0.000624742 0.001040443 0.000149971 0.000982376 -0.000038936 -0.000397384 0.000837126 -0.000110606 0.000605477 -0.000197320 0.000834731 0.000661239 0.000087847 -0.000790595 -0.000880286 -0.000642536 0.000296854 -0.000965229 -0.000738458 -0.000177792 0.000186856 -0.000545573 0.000652031 -0.000203663 0.000417747 -0.000054865 0.000345650 0.000617087 -0.000388883 -0.000887814 -0.000141401 -0.000092175 -0.000560919 0.018147744 0.004878517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77638001635 -2653.77638418076 -0.000004164410 -2653.77638419371 -0.000000012949 -2653.77638421291 -0.000000019201 -2653.77638421595 -0.000000003036 -2653.77638421685 -0.000000000900 -2653.77638421689 -0.000000000042 -2653.77638421670 0.000000000186 -2653.77638421689 -0.000000000193 -2653.77638422 9 2.646275869328e+03 -1.174527367026e+04 3.703107113122e+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) PT169019S Fri Jul 23 14:24:34 2021 -3.50453787e-01 -1.34736410e+00 -4.48423641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7763842 7.961E-9 3.089E-6 -4.1843622,2.1203323,2.0640299,-1.6292067,-0.3740314,3.6880391 C01 [X(C17H13Cl3N4S1)] -0.6451304 0.4966759 1.2150767 -0.000001033 0.000000993 0.000000888 -0.000000297 -0.000001682 -0.000000817 -0.000000067 0.000002153 0.000001268 0.000004354 -0.000001063 -0.000004358 -0.000000318 -0.000008364 -0.000001893 0.000003236 -0.000010240 -0.000005458 0.000001338 0.000012850 -0.000000661 0.000002818 -0.000000282 0.000000958 0.000002281 -0.000002968 -0.000003757 -0.000003446 -0.000000144 -0.000002531 -0.000008254 0.000007575 0.000007718 0.000004163 -0.000000035 0.000005723 0.000001952 -0.000001924 -0.000001500 -0.000001871 0.000000065 -0.000001334 -0.000005086 0.000005055 0.000004092 0.000000043 -0.000000436 -0.000000655 -0.000000691 -0.000000657 -0.000001079 0.000001929 0.000008603 0.000001723 0.000002092 -0.000000026 -0.000001963 -0.000001078 0.000001093 0.000000275 0.000000589 -0.000000247 0.000001424 0.000000584 0.000001683 0.000003773 0.000003523 -0.000001082 0.000000124 0.000000722 -0.000001129 -0.000004884 -0.000005305 -0.000008024 0.000002275 -0.000000436 0.000000938 -0.000001632 0.000000289 0.000002078 0.000000178 -0.000000327 -0.000001096 0.000000646 -0.000000661 -0.000000094 0.000001949 -0.000000098 0.000000483 0.000001025 -0.000000169 -0.000000330 -0.000000164 0.000000476 -0.000000678 0.000000511 0.000000017 -0.000000614 0.000000446 0.000000583 -0.000000633 -0.000001813 -0.000000222 -0.000001577 -0.000000632 -0.000000116 0.000000026 0.000000003 -0.000000827 0.000000061 0.000000426 -0.000000685 -0.000000332 -0.000000293 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-DEPAZ12 PAULAPLA Optimization imibenconazole_trans CONF30 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF30/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 1.7616 1.7595 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5312 1.0915 1.092 1.5064 1.092 1.0893 1.397 1.3983 1.3928 1.0825 1.3908 1.0849 1.4023 1.4024 1.3906 1.0825 1.3923 1.0823 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 101.0822 120.6193 109.6279 129.726 124.5511 102.393 102.8392 112.5406 108.9324 108.0619 110.2325 108.4468 108.526 113.6743 103.3626 107.3483 111.5048 111.729 108.7696 120.7321 112.2833 126.978 120.6602 120.6718 118.668 120.9856 119.5234 119.4831 121.1216 119.7376 119.136 123.0875 119.0282 117.6952 119.1228 120.7373 120.1389 119.0096 120.8756 120.1147 110.1736 122.9274 126.8916 119.9609 118.3199 121.7142 121.3966 118.0192 120.5623 119.4802 119.4287 121.0911 118.8808 120.2605 120.8568 119.3223 120.5574 120.1194 119.219 119.8209 120.9601 114.9655 121.7132 123.321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -73.0227 165.9431 51.0653 -2.8696 178.0013 -178.4573 -0.1656 62.1976 -60.3644 -178.0862 -115.7102 121.7278 4.006 0.2838 -178.7863 178.3722 -0.6978 -179.7251 -0.7337 77.5561 -107.5609 0.0 -179.792 -0.2617 178.7623 0.1645 179.9527 -135.4379 45.4991 -13.6105 167.3265 105.0693 -73.9937 112.2508 -67.7943 -131.3912 48.5637 -9.4318 170.5231 179.839 -1.1915 -0.1168 178.8527 179.9306 0.7369 -0.1136 -179.3073 0.3895 -179.973 -178.5804 1.0571 0.0652 -179.8199 179.2637 -0.6214 -4.72 176.1044 -179.6671 1.1573 -177.2456 4.4466 -2.0868 179.6054 179.5208 -0.4403 -0.1189 179.92 -179.7452 0.2159 0.1408 -179.8981 -178.927 0.5859 0.2616 179.7745 1.5786 -178.0634 179.8437 0.2017 179.1851 -0.8186 -0.3248 179.6715 179.9124 -0.0838 -0.444 179.5598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00270 0.00596 0.00745 0.00909 0.01253 0.01501 0.01711 0.01719 0.01740 0.01748 0.01873 0.02027 0.02193 0.02242 0.02307 0.02411 0.02466 0.02550 0.02595 0.02622 0.02687 0.02843 0.02900 0.02946 0.03073 0.03699 0.03908 0.04843 0.05078 0.05462 0.05820 0.06988 0.07205 0.07296 0.09016 0.09053 0.10852 0.11224 0.11298 0.11538 0.11574 0.11611 0.11876 0.12153 0.12491 0.12732 0.12933 0.14157 0.15522 0.15936 0.16150 0.16445 0.16859 0.17785 0.18156 0.18443 0.19122 0.19267 0.19367 0.19520 0.20149 0.20658 0.21290 0.23166 0.23456 0.24663 0.25219 0.25444 0.25650 0.25762 0.27206 0.29267 0.31480 0.32652 0.33079 0.33598 0.33665 0.34443 0.34565 0.35408 0.35817 0.35933 0.36060 0.36165 0.36219 0.36419 0.36665 0.37045 0.37334 0.37499 0.41201 0.41276 0.41988 0.42054 0.44449 0.45758 0.46295 0.46302 0.46424 0.47343 0.50383 0.50747 0.50950 0.51793 0.58508 0.60391 0.82518 Angle between quadratic step and forces= 68.18 degrees. 1 2 0.00014295 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32897 3.32489 3.31728 3.49156 3.34286 2.56545 2.73877 2.55839 2.39321 2.64645 2.49847 2.49010 2.57659 2.89364 2.06259 2.06367 2.84678 2.06362 2.05843 2.63986 2.64249 2.63208 2.04571 2.62826 2.05015 2.64989 2.65019 2.62782 2.04567 2.63114 2.04529 2.03897 2.62993 2.62106 2.04610 2.62477 2.04329 2.63147 2.04442 2.03918 1.76422 2.10520 1.91337 2.26415 2.17383 1.78710 1.79488 1.96420 1.90123 1.88604 1.92392 1.89275 1.89414 1.98399 1.80402 1.87358 1.94613 1.95004 1.89839 2.10717 1.95971 2.21618 2.10592 2.10612 2.07115 2.11160 2.08608 2.08537 2.11397 2.08981 2.07932 2.14828 2.07743 2.05417 2.07908 2.10726 2.09682 2.07711 2.10968 2.09640 1.92289 2.14549 2.21468 2.09371 2.06507 2.12431 2.11877 2.05982 2.10421 2.08532 2.08442 2.11344 2.07486 2.09894 2.10935 2.08257 2.10412 2.09648 2.08076 2.09127 2.11115 2.00653 2.12430 2.15236 -1.27449 2.89625 0.89126 -0.05008 3.10671 -3.11467 -0.00289 1.08555 -1.05356 -3.10819 -2.01952 2.12455 0.06992 0.00495 -3.12041 3.11318 -0.01218 -3.13679 -0.01281 1.35361 -1.87729 -0.00000 -3.13796 -0.00457 3.11999 0.00287 3.14077 -2.36384 0.79411 -0.23755 2.92040 1.83381 -1.29143 1.95915 -1.18323 -2.29321 0.84760 -0.16462 2.97619 3.13878 -0.02080 -0.00204 3.12157 3.14038 0.01286 -0.00198 -3.12950 0.00680 -3.14112 -3.11682 0.01845 0.00114 -3.13845 3.12874 -0.01085 -0.08238 3.07360 -3.13578 0.02020 -3.09352 0.07761 -0.03642 3.13471 3.13323 -0.00768 -0.00207 3.14020 -3.13715 0.00377 0.00246 -3.13981 -3.12287 0.01023 0.00457 3.13766 0.02755 -3.10779 3.13886 0.00352 3.12737 -0.01429 -0.00567 3.13586 3.14006 -0.00146 -0.00775 3.13391 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00008 0.00004 0.00004 0.00009 0.00013 0.00015 0.00017 0.00007 0.00009 0.00011 -0.00008 -0.00001 -0.00002 0.00005 -0.00001 0.00003 -0.00005 -0.00005 -0.00008 -0.00003 0.00003 -0.00005 0.00003 -0.00002 -0.00010 -0.00014 -0.00013 -0.00016 -0.00014 -0.00018 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00004 0.00003 0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00003 0.00005 0.00003 3.32897 3.32490 3.31727 3.49158 3.34284 2.56545 2.73876 2.55839 2.39323 2.64643 2.49846 2.49010 2.57660 2.89366 2.06260 2.06367 2.84676 2.06362 2.05843 2.63986 2.64249 2.63208 2.04571 2.62826 2.05015 2.64990 2.65020 2.62783 2.04567 2.63114 2.04529 2.03897 2.62992 2.62107 2.04610 2.62478 2.04329 2.63146 2.04442 2.03918 1.76423 2.10518 1.91337 2.26416 2.17382 1.78709 1.79488 1.96423 1.90120 1.88605 1.92390 1.89277 1.89413 1.98397 1.80402 1.87358 1.94613 1.95006 1.89837 2.10718 1.95970 2.21619 2.10594 2.10611 2.07114 2.11160 2.08607 2.08538 2.11398 2.08981 2.07931 2.14829 2.07743 2.05416 2.07909 2.10726 2.09682 2.07711 2.10967 2.09640 1.92289 2.14550 2.21466 2.09370 2.06508 2.12432 2.11877 2.05983 2.10420 2.08532 2.08442 2.11344 2.07486 2.09895 2.10935 2.08257 2.10411 2.09649 2.08076 2.09128 2.11115 2.00653 2.12429 2.15236 -1.27448 2.89626 0.89128 -0.05001 3.10675 -3.11462 -0.00280 1.08568 -1.05341 -3.10802 -2.01945 2.12464 0.07003 0.00487 -3.12042 3.11316 -0.01213 -3.13681 -0.01278 1.35356 -1.87734 -0.00008 -3.13799 -0.00454 3.11994 0.00291 3.14075 -2.36394 0.79397 -0.23768 2.92023 1.83366 -1.29161 1.95903 -1.18334 -2.29333 0.84748 -0.16473 2.97608 3.13879 -0.02077 -0.00203 3.12158 3.14037 0.01285 -0.00199 -3.12951 0.00680 -3.14112 -3.11683 0.01844 0.00114 -3.13845 3.12874 -0.01085 -0.08234 3.07364 -3.13575 0.02024 -3.09357 0.07756 -0.03646 3.13466 3.13324 -0.00768 -0.00207 3.14019 -3.13716 0.00377 0.00245 -3.13981 -3.12286 0.01023 0.00457 3.13766 0.02756 -3.10779 3.13888 0.00353 3.12732 -0.01432 -0.00572 3.13582 3.14010 -0.00143 -0.00770 3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000696 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.717960e-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 1.7616 1.7595 1.7554 1.8477 1.769 1.3576 1.4493 1.3538 1.2664 1.4004 1.3221 1.3177 1.3635 1.5312 1.0915 1.092 1.5064 1.092 1.0893 1.397 1.3983 1.3928 1.0825 1.3908 1.0849 1.4023 1.4024 1.3906 1.0825 1.3923 1.0823 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 101.0822 120.6193 109.6279 129.726 124.5511 102.393 102.8392 112.5406 108.9324 108.0619 110.2325 108.4468 108.526 113.6743 103.3626 107.3483 111.5048 111.729 108.7696 120.7321 112.2833 126.978 120.6602 120.6718 118.668 120.9856 119.5234 119.4831 121.1216 119.7376 119.136 123.0875 119.0282 117.6952 119.1228 120.7373 120.1389 119.0096 120.8756 120.1147 110.1736 122.9274 126.8916 119.9609 118.3199 121.7142 121.3966 118.0192 120.5623 119.4802 119.4287 121.0911 118.8808 120.2605 120.8568 119.3223 120.5574 120.1194 119.219 119.8209 120.9601 114.9655 121.7132 123.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -73.0227 165.9431 51.0653 -2.8696 178.0013 -178.4573 -0.1656 62.1976 -60.3644 -178.0862 -115.7102 121.7278 4.006 0.2838 -178.7863 178.3722 -0.6978 -179.7251 -0.7337 77.5561 -107.5609 0.0 -179.792 -0.2617 178.7623 0.1645 179.9527 -135.4379 45.4991 -13.6105 167.3265 105.0693 -73.9937 112.2508 -67.7943 -131.3912 48.5637 -9.4318 170.5231 179.839 -1.1915 -0.1168 178.8527 179.9306 0.7369 -0.1136 -179.3073 0.3895 -179.973 -178.5804 1.0571 0.0652 -179.8199 179.2637 -0.6214 -4.72 176.1044 -179.6671 1.1573 -177.2456 4.4466 -2.0868 179.6054 179.5208 -0.4403 -0.1189 179.92 -179.7452 0.2159 0.1408 -179.8981 -178.927 0.5859 0.2616 179.7745 1.5786 -178.0634 179.8437 0.2017 179.1851 -0.8186 -0.3248 179.6715 179.9124 -0.0838 -0.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1660172460 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 -0.0517136539 0.000000 9.507191 0.000000 5.419210 9.654684 0.000000 4.679238 7.001659 8.514195 0.000000 4.141040 7.886244 5.977088 3.898414 0.000000 3.068903 6.565792 5.953658 2.650051 3.005221 0.000000 5.295321 6.990332 6.387449 4.195077 1.357577 3.474983 0.000000 5.307283 8.530748 4.981473 6.016857 2.190819 4.601320 2.264692 0.000000 3.563037 8.071692 6.768233 2.743754 1.449296 2.506290 2.438795 3.606427 0.000000 5.175674 6.054753 8.688582 1.847655 5.160003 2.865328 5.299265 7.069533 4.212605 0.000000 3.391773 7.030243 6.792545 1.768967 2.479235 1.266433 3.043730 4.491432 1.531247 2.792772 0.000000 5.980882 4.548306 8.548045 2.813982 5.352381 3.170313 5.140710 6.987859 4.765432 1.506450 3.364061 0.000000 5.876259 4.020432 7.691930 3.822727 5.544201 3.116997 5.310715 6.859771 5.205344 2.523324 3.784205 1.396952 0.000000 7.181993 4.018486 9.526729 3.397517 5.876870 4.265060 5.398910 7.455762 5.392912 2.524662 4.207551 1.398343 2.404388 0.000000 2.745351 7.010217 4.555169 3.992412 2.938062 1.400441 3.496917 3.915068 2.982596 4.216913 2.361527 4.329604 3.914829 5.398420 0.000000 6.988712 2.727187 7.930987 4.984010 6.218628 4.176898 5.722432 7.214833 6.143867 3.808801 4.860108 2.427937 1.392838 2.785043 4.715194 0.000000 8.122999 2.727935 9.730871 4.660828 6.515147 5.095297 5.800815 7.783808 6.301017 3.809063 5.195988 2.429020 2.787582 1.390818 6.010487 2.423223 0.000000 4.175943 8.735111 5.117676 5.143145 1.353841 3.816406 2.216003 1.317705 2.537988 6.311126 3.575055 6.487032 6.482339 7.095261 3.250298 7.082173 7.647312 0.000000 1.761613 8.353168 4.010097 4.833903 3.492002 2.464086 4.385839 4.217180 3.473322 5.166212 3.202941 5.529106 5.127137 6.678085 1.402264 5.990042 7.368390 3.384537 0.000000 4.033466 6.300543 4.017056 4.888115 3.348768 2.415378 3.440510 3.667981 3.869005 4.949960 3.346492 4.630819 3.936971 5.528390 1.402421 4.322923 5.817112 3.491787 2.400234 0.000000 8.023763 1.759458 8.975766 5.313233 6.660146 5.043362 5.943603 7.659498 6.623101 4.295308 5.459050 2.788858 2.399791 2.398167 5.701387 1.390585 1.392339 7.629843 7.052301 5.268866 0.000000 2.714071 8.999157 2.718678 6.188897 4.262995 3.735069 5.069149 4.290924 4.584484 6.477716 4.506808 6.695815 6.110866 7.817747 2.440272 6.781635 8.360951 3.732231 1.391697 2.786363 7.882404 0.000000 4.539042 7.117869 2.729806 6.223539 4.126809 3.696310 4.251255 3.725527 4.878816 6.302380 4.600687 5.967183 5.145779 6.849425 2.432545 5.355258 7.017016 3.810096 2.777672 1.387006 6.322277 2.420404 0.000000 4.006924 8.440348 1.755428 6.767580 4.520311 4.198314 4.993418 4.039870 5.169627 6.950658 5.061069 6.868878 6.107397 7.878266 2.799803 6.499688 8.195306 3.914985 2.394435 2.398875 7.554346 1.388970 1.392514 0.000000 5.828870 7.452079 5.797345 5.474586 2.088415 4.361044 1.322132 1.363474 3.479233 6.474918 4.165776 6.203934 6.158206 6.470735 3.978691 6.388799 6.688695 2.096163 4.692686 3.584098 6.640090 5.019991 3.972252 4.680903 0.000000 4.489028 8.341749 7.803194 2.668956 2.078044 3.350470 2.731739 4.174927 1.091478 4.403621 2.166110 5.005027 5.684644 5.403855 4.019055 6.605065 6.359182 3.225322 4.557086 4.828669 6.891307 5.667772 5.875027 6.229408 3.872114 0.000000 2.870916 8.998016 6.625580 3.335309 2.067473 2.912176 3.318811 3.920189 1.092048 4.746307 2.143719 5.498681 5.877066 6.268227 3.171618 6.908056 7.242652 2.654139 3.201043 4.259201 7.514912 4.270778 5.104849 5.099431 4.143269 1.772383 0.000000 5.966379 6.535482 9.751685 2.353500 6.059200 3.914235 6.196982 8.046560 5.001788 1.092020 3.697929 2.160554 3.309171 2.779616 5.276471 4.495670 4.118532 7.252684 6.150665 6.041757 4.804334 7.483978 7.391612 8.014526 7.422137 5.022272 5.488017 0.000000 4.484986 6.537416 8.163247 2.408440 5.291381 2.597245 5.624531 7.126235 4.330279 1.089275 2.852830 2.161231 2.635192 3.428054 3.821178 4.023741 4.585911 6.291857 4.582024 4.689717 4.806626 5.874481 5.959067 6.452492 6.711286 4.729287 4.659620 1.773277 0.000000 5.138169 4.870812 7.023818 3.999762 5.494551 2.741420 5.484716 6.762258 5.122879 2.721815 3.673466 2.147975 1.082542 3.386758 3.364747 2.143846 3.869992 6.291828 4.412677 3.525695 3.380096 5.359475 4.653976 5.450650 6.263077 5.762260 5.623372 3.585046 2.383899 0.000000 7.541606 4.868092 10.283988 3.251443 6.087850 4.762449 5.644486 7.814016 5.465726 2.728010 4.426013 2.153450 3.390199 1.084890 6.001876 3.869879 2.140249 7.384932 7.224353 6.273295 3.379108 8.437860 7.627025 8.599592 6.809574 5.266955 6.339120 2.667472 3.778194 4.286897 0.000000 7.215374 2.862608 7.505047 5.851475 6.671240 4.625422 6.192754 7.409382 6.734503 4.679267 5.491510 3.410635 2.157107 3.867544 4.877368 1.082522 3.401408 7.370219 6.062580 4.277428 2.148776 6.661606 5.081210 6.228196 6.678957 7.312133 7.433323 5.412210 4.707134 2.478997 4.952359 0.000000 9.078492 2.862641 10.611828 5.359891 7.155287 6.039567 6.320994 8.367461 6.987494 4.680130 6.011962 3.412243 3.869873 2.156564 6.956333 3.400775 1.082319 8.310602 8.328292 6.717401 2.149930 9.312564 7.888030 9.105448 7.180323 6.916177 7.977954 4.852341 5.543573 4.952257 2.474546 4.290068 0.000000 3.659380 9.591835 4.927347 5.532250 2.141295 4.134166 3.242441 2.146513 2.874251 6.705784 3.938931 7.060258 7.039051 7.799720 3.461952 7.752814 8.450674 1.078976 3.148682 3.939106 8.417083 3.368778 4.104597 3.834505 3.154581 3.618530 2.551809 7.622409 6.545339 6.709120 8.078041 8.004666 9.170853 0.000000 4.881396 5.276831 4.879798 4.725065 3.553207 2.605860 3.253219 3.962868 4.085747 4.665406 3.425878 4.054575 3.337426 4.771306 2.136771 3.498271 4.892008 3.957305 3.375889 1.082750 4.307538 3.869021 2.150202 3.386585 3.494803 4.892938 4.708416 5.739309 4.603062 3.198926 5.569807 3.514905 5.749715 4.612231 0.000000 2.840101 10.057971 2.864825 6.930840 5.007243 4.610539 5.939754 4.956273 5.248192 7.270413 5.292226 7.618504 7.067779 8.781201 3.416448 7.792792 9.383206 4.337752 2.150017 3.867604 8.922813 1.081262 3.402845 2.153818 5.849672 6.302486 4.738602 8.227377 6.594279 6.259253 9.364175 7.657822 10.344741 3.733777 4.950239 0.000000 5.620702 6.894302 2.869099 6.994987 4.799350 4.563654 4.663222 4.054701 5.702241 7.004420 5.440769 6.468902 5.553485 7.217758 3.412667 5.492876 7.180429 4.450057 3.859453 2.149410 6.361337 3.397891 1.081859 2.149756 4.177268 6.633444 6.029013 8.091059 6.740664 5.176691 8.048080 5.085728 7.983080 4.861406 2.487578 4.293842 0.000000 6.828642 7.186026 6.214454 6.206242 3.129011 5.149702 2.100570 2.154055 4.464093 7.087648 5.021385 6.615451 6.507042 6.717967 4.774037 6.514202 6.722458 3.136694 5.580568 4.127315 6.614106 5.809545 4.398632 5.260507 1.079087 4.764808 5.195261 8.021487 7.398953 6.720706 7.088693 6.750685 7.103211 4.166217 3.837897 6.668712 4.342089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175591 0.1098924 0.0948895 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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 -2653.77638421673 -2653.77638421671 0.000000000014 -2653.77638422 2 2.646275869206e+03 -1.174527367106e+04 3.703107114042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.94D+02 5.06D+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= 1.09D+02 1.81D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.19D+00 8.28D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.45D-03 6.23D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 3.30D-05 4.59D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.12D-08 2.01D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.84D-11 6.28D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.18D-13 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.292 17.613 311.322 -24.556 15.376 208.441 466.886 28.832 526.271 -55.737 30.082 337.347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116203.400S Fri Jul 23 16:25:40 2021 -3.50454009e-01 -1.34736394e+00 -4.48424148e-01 3.20291919e+02 1.76127874e+01 3.11321843e+02 -2.45563512e+01 1.53764029e+01 2.08441197e+02 -2.0595 -0.5129 0.0002 0.0012 0.0019 3.0254 9.5356 15.5041 24.7151 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 9.5069 15.4987 24.7108 35.8682 49.1526 52.2896 73.7455 81.3851 100.9415 102.1401 127.9324 149.7455 169.2330 177.3161 203.0987 254.8512 266.4211 269.5859 302.7336 330.7559 336.1757 351.7794 378.0774 392.5997 398.3334 417.7004 424.3750 457.9991 474.4061 488.2338 515.3481 564.3935 575.5992 640.5097 648.6628 650.1201 663.4430 681.2721 689.1399 706.6191 729.0671 735.5903 751.7519 813.6202 822.3268 833.7005 839.5079 848.2680 856.4014 865.0217 880.8318 888.8417 903.8668 952.1798 963.6821 968.9220 972.9411 978.8773 1023.5290 1033.2678 1060.9204 1076.4322 1101.7346 1115.5034 1137.7344 1160.0928 1168.7245 1185.8358 1190.3784 1213.8873 1220.8607 1233.7980 1247.7081 1276.1518 1281.8230 1294.2794 1305.4626 1320.1272 1340.3432 1343.8071 1377.2501 1394.6238 1411.6055 1436.7640 1462.0501 1463.9421 1472.2277 1495.6231 1522.5659 1540.1511 1582.9050 1612.6350 1620.8040 1634.8224 1705.0755 3061.8739 3064.3333 3110.9622 3125.7855 3164.9249 3187.4342 3191.7953 3199.8745 3202.5512 3208.4353 3211.2355 3246.9215 3250.9081 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0.000001339 0.000012850 -0.000000668 0.000002821 -0.000000281 0.000000954 0.000002282 -0.000002979 -0.000003759 -0.000003444 -0.000000145 -0.000002521 -0.000008248 0.000007589 0.000007722 0.000004164 -0.000000030 0.000005725 0.000001952 -0.000001933 -0.000001506 -0.000001872 0.000000073 -0.000001331 -0.000005075 0.000005052 0.000004088 0.000000044 -0.000000441 -0.000000657 -0.000000690 -0.000000661 -0.000001086 0.000001927 0.000008598 0.000001728 0.000002090 -0.000000031 -0.000001971 -0.000001069 0.000001089 0.000000274 0.000000591 -0.000000249 0.000001427 0.000000579 0.000001687 0.000003766 0.000003520 -0.000001085 0.000000132 0.000000715 -0.000001123 -0.000004877 -0.000005309 -0.000008023 0.000002275 -0.000000438 0.000000944 -0.000001632 0.000000289 0.000002078 0.000000179 -0.000000324 -0.000001097 0.000000643 -0.000000663 -0.000000091 0.000001946 -0.000000097 0.000000482 0.000001027 -0.000000170 -0.000000328 -0.000000163 0.000000474 -0.000000672 0.000000513 0.000000015 -0.000000612 0.000000445 0.000000585 -0.000000634 -0.000001811 -0.000000222 -0.000001577 -0.000000631 -0.000000116 0.000000026 0.000000003 -0.000000827 0.000000061 0.000000429 -0.000000685 -0.000000332 -0.000000294 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 23-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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF30 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 2742.1660172460 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 -0.0517136539 0.000000 9.507191 0.000000 5.419210 9.654684 0.000000 4.679238 7.001659 8.514195 0.000000 4.141040 7.886244 5.977088 3.898414 0.000000 3.068903 6.565792 5.953658 2.650051 3.005221 0.000000 5.295321 6.990332 6.387449 4.195077 1.357577 3.474983 0.000000 5.307283 8.530748 4.981473 6.016857 2.190819 4.601320 2.264692 0.000000 3.563037 8.071692 6.768233 2.743754 1.449296 2.506290 2.438795 3.606427 0.000000 5.175674 6.054753 8.688582 1.847655 5.160003 2.865328 5.299265 7.069533 4.212605 0.000000 3.391773 7.030243 6.792545 1.768967 2.479235 1.266433 3.043730 4.491432 1.531247 2.792772 0.000000 5.980882 4.548306 8.548045 2.813982 5.352381 3.170313 5.140710 6.987859 4.765432 1.506450 3.364061 0.000000 5.876259 4.020432 7.691930 3.822727 5.544201 3.116997 5.310715 6.859771 5.205344 2.523324 3.784205 1.396952 0.000000 7.181993 4.018486 9.526729 3.397517 5.876870 4.265060 5.398910 7.455762 5.392912 2.524662 4.207551 1.398343 2.404388 0.000000 2.745351 7.010217 4.555169 3.992412 2.938062 1.400441 3.496917 3.915068 2.982596 4.216913 2.361527 4.329604 3.914829 5.398420 0.000000 6.988712 2.727187 7.930987 4.984010 6.218628 4.176898 5.722432 7.214833 6.143867 3.808801 4.860108 2.427937 1.392838 2.785043 4.715194 0.000000 8.122999 2.727935 9.730871 4.660828 6.515147 5.095297 5.800815 7.783808 6.301017 3.809063 5.195988 2.429020 2.787582 1.390818 6.010487 2.423223 0.000000 4.175943 8.735111 5.117676 5.143145 1.353841 3.816406 2.216003 1.317705 2.537988 6.311126 3.575055 6.487032 6.482339 7.095261 3.250298 7.082173 7.647312 0.000000 1.761613 8.353168 4.010097 4.833903 3.492002 2.464086 4.385839 4.217180 3.473322 5.166212 3.202941 5.529106 5.127137 6.678085 1.402264 5.990042 7.368390 3.384537 0.000000 4.033466 6.300543 4.017056 4.888115 3.348768 2.415378 3.440510 3.667981 3.869005 4.949960 3.346492 4.630819 3.936971 5.528390 1.402421 4.322923 5.817112 3.491787 2.400234 0.000000 8.023763 1.759458 8.975766 5.313233 6.660146 5.043362 5.943603 7.659498 6.623101 4.295308 5.459050 2.788858 2.399791 2.398167 5.701387 1.390585 1.392339 7.629843 7.052301 5.268866 0.000000 2.714071 8.999157 2.718678 6.188897 4.262995 3.735069 5.069149 4.290924 4.584484 6.477716 4.506808 6.695815 6.110866 7.817747 2.440272 6.781635 8.360951 3.732231 1.391697 2.786363 7.882404 0.000000 4.539042 7.117869 2.729806 6.223539 4.126809 3.696310 4.251255 3.725527 4.878816 6.302380 4.600687 5.967183 5.145779 6.849425 2.432545 5.355258 7.017016 3.810096 2.777672 1.387006 6.322277 2.420404 0.000000 4.006924 8.440348 1.755428 6.767580 4.520311 4.198314 4.993418 4.039870 5.169627 6.950658 5.061069 6.868878 6.107397 7.878266 2.799803 6.499688 8.195306 3.914985 2.394435 2.398875 7.554346 1.388970 1.392514 0.000000 5.828870 7.452079 5.797345 5.474586 2.088415 4.361044 1.322132 1.363474 3.479233 6.474918 4.165776 6.203934 6.158206 6.470735 3.978691 6.388799 6.688695 2.096163 4.692686 3.584098 6.640090 5.019991 3.972252 4.680903 0.000000 4.489028 8.341749 7.803194 2.668956 2.078044 3.350470 2.731739 4.174927 1.091478 4.403621 2.166110 5.005027 5.684644 5.403855 4.019055 6.605065 6.359182 3.225322 4.557086 4.828669 6.891307 5.667772 5.875027 6.229408 3.872114 0.000000 2.870916 8.998016 6.625580 3.335309 2.067473 2.912176 3.318811 3.920189 1.092048 4.746307 2.143719 5.498681 5.877066 6.268227 3.171618 6.908056 7.242652 2.654139 3.201043 4.259201 7.514912 4.270778 5.104849 5.099431 4.143269 1.772383 0.000000 5.966379 6.535482 9.751685 2.353500 6.059200 3.914235 6.196982 8.046560 5.001788 1.092020 3.697929 2.160554 3.309171 2.779616 5.276471 4.495670 4.118532 7.252684 6.150665 6.041757 4.804334 7.483978 7.391612 8.014526 7.422137 5.022272 5.488017 0.000000 4.484986 6.537416 8.163247 2.408440 5.291381 2.597245 5.624531 7.126235 4.330279 1.089275 2.852830 2.161231 2.635192 3.428054 3.821178 4.023741 4.585911 6.291857 4.582024 4.689717 4.806626 5.874481 5.959067 6.452492 6.711286 4.729287 4.659620 1.773277 0.000000 5.138169 4.870812 7.023818 3.999762 5.494551 2.741420 5.484716 6.762258 5.122879 2.721815 3.673466 2.147975 1.082542 3.386758 3.364747 2.143846 3.869992 6.291828 4.412677 3.525695 3.380096 5.359475 4.653976 5.450650 6.263077 5.762260 5.623372 3.585046 2.383899 0.000000 7.541606 4.868092 10.283988 3.251443 6.087850 4.762449 5.644486 7.814016 5.465726 2.728010 4.426013 2.153450 3.390199 1.084890 6.001876 3.869879 2.140249 7.384932 7.224353 6.273295 3.379108 8.437860 7.627025 8.599592 6.809574 5.266955 6.339120 2.667472 3.778194 4.286897 0.000000 7.215374 2.862608 7.505047 5.851475 6.671240 4.625422 6.192754 7.409382 6.734503 4.679267 5.491510 3.410635 2.157107 3.867544 4.877368 1.082522 3.401408 7.370219 6.062580 4.277428 2.148776 6.661606 5.081210 6.228196 6.678957 7.312133 7.433323 5.412210 4.707134 2.478997 4.952359 0.000000 9.078492 2.862641 10.611828 5.359891 7.155287 6.039567 6.320994 8.367461 6.987494 4.680130 6.011962 3.412243 3.869873 2.156564 6.956333 3.400775 1.082319 8.310602 8.328292 6.717401 2.149930 9.312564 7.888030 9.105448 7.180323 6.916177 7.977954 4.852341 5.543573 4.952257 2.474546 4.290068 0.000000 3.659380 9.591835 4.927347 5.532250 2.141295 4.134166 3.242441 2.146513 2.874251 6.705784 3.938931 7.060258 7.039051 7.799720 3.461952 7.752814 8.450674 1.078976 3.148682 3.939106 8.417083 3.368778 4.104597 3.834505 3.154581 3.618530 2.551809 7.622409 6.545339 6.709120 8.078041 8.004666 9.170853 0.000000 4.881396 5.276831 4.879798 4.725065 3.553207 2.605860 3.253219 3.962868 4.085747 4.665406 3.425878 4.054575 3.337426 4.771306 2.136771 3.498271 4.892008 3.957305 3.375889 1.082750 4.307538 3.869021 2.150202 3.386585 3.494803 4.892938 4.708416 5.739309 4.603062 3.198926 5.569807 3.514905 5.749715 4.612231 0.000000 2.840101 10.057971 2.864825 6.930840 5.007243 4.610539 5.939754 4.956273 5.248192 7.270413 5.292226 7.618504 7.067779 8.781201 3.416448 7.792792 9.383206 4.337752 2.150017 3.867604 8.922813 1.081262 3.402845 2.153818 5.849672 6.302486 4.738602 8.227377 6.594279 6.259253 9.364175 7.657822 10.344741 3.733777 4.950239 0.000000 5.620702 6.894302 2.869099 6.994987 4.799350 4.563654 4.663222 4.054701 5.702241 7.004420 5.440769 6.468902 5.553485 7.217758 3.412667 5.492876 7.180429 4.450057 3.859453 2.149410 6.361337 3.397891 1.081859 2.149756 4.177268 6.633444 6.029013 8.091059 6.740664 5.176691 8.048080 5.085728 7.983080 4.861406 2.487578 4.293842 0.000000 6.828642 7.186026 6.214454 6.206242 3.129011 5.149702 2.100570 2.154055 4.464093 7.087648 5.021385 6.615451 6.507042 6.717967 4.774037 6.514202 6.722458 3.136694 5.580568 4.127315 6.614106 5.809545 4.398632 5.260507 1.079087 4.764808 5.195261 8.021487 7.398953 6.720706 7.088693 6.750685 7.103211 4.166217 3.837897 6.668712 4.342089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175591 0.1098924 0.0948895 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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 -2653.77638421696 -2653.77638422 1 2.646275869287e+03 -1.174527367031e+04 3.703107113218e+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. PT802.400S Fri Jul 23 16:26:31 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=2.698e-09 Dipole=-0.6451305,0.4966752,1.2150763 Quadrupole=-4.1843621,2.1203318,2.0640303,-1.6292051,-0.3740322,3.6880385 PG=C01 [X(C17H13Cl3N4S1)] 0 1.9519280783 -0.5878192509 3.2617509786 0 -4.2849324117 -1.0140643259 -3.9011090435 0 4.6455402434 -2.9661440918 -0.7948309782 0 -1.7690788399 1.9208796219 1.9366833117 0 1.6934523376 2.1427205946 0.1592434521 0 -0.1634379555 -0.0194782976 1.1122438837 0 1.1349052684 2.3635423066 -1.0582450477 0 3.3214148956 1.8126351783 -1.269206425 0 0.8957923603 2.2378125687 1.3655411142 0 -2.9010941142 0.4666219091 1.804378598 0 -0.2398682547 1.2112870164 1.4007376911 0 -3.2471922082 0.0965696544 0.3856933315 0 -2.7906467491 -1.101168992 -0.1697025406 0 -4.0326055154 0.9445495303 -0.4013383736 0 1.0044114071 -0.6643622539 0.6862308849 0 -3.109321732 -1.4515971256 -1.4795282647 0 -4.356581789 0.612871115 -1.7125983052 0 2.9975272503 1.8119313887 0.0080725567 0 2.0353004407 -1.0374689136 1.5605321835 0 1.1158154759 -1.0533828968 -0.6565414934 0 -3.8873487644 -0.586670107 -2.2413038695 0 3.1476368208 -1.7479106194 1.1191707108 0 2.225712599 -1.744942049 -1.1187750809 0 3.2361086384 -2.088856755 -0.2243937014 0 2.1502125571 2.1532344117 -1.878582663 0 0.4930508489 3.2491551002 1.4449750524 0 1.5513691785 2.0572866017 2.2200579055 0 -3.784770053 0.7830591857 2.3624931834 0 -2.4300763493 -0.3608271814 2.3335196399 0 -2.1661526837 -1.7592064604 0.42096792 0 -4.3870499264 1.8843101954 0.0087909145 0 -2.7537287607 -2.3809783466 -1.9057427559 0 -4.9623883424 1.2735527522 -2.3191567495 0 3.6421070909 1.5726328859 0.8396025705 0 0.3195850767 -0.7736801295 -1.3348712088 0 3.9307083121 -2.0204037087 1.813197912 0 2.3119645575 -2.0111433962 -2.1638188894 0 2.0450586696 2.2511879986 -2.9480572561 Gaussian 16 23-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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF30 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 2742.1660172460 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 -0.0517136539 0.000000 9.507191 0.000000 5.419210 9.654684 0.000000 4.679238 7.001659 8.514195 0.000000 4.141040 7.886244 5.977088 3.898414 0.000000 3.068903 6.565792 5.953658 2.650051 3.005221 0.000000 5.295321 6.990332 6.387449 4.195077 1.357577 3.474983 0.000000 5.307283 8.530748 4.981473 6.016857 2.190819 4.601320 2.264692 0.000000 3.563037 8.071692 6.768233 2.743754 1.449296 2.506290 2.438795 3.606427 0.000000 5.175674 6.054753 8.688582 1.847655 5.160003 2.865328 5.299265 7.069533 4.212605 0.000000 3.391773 7.030243 6.792545 1.768967 2.479235 1.266433 3.043730 4.491432 1.531247 2.792772 0.000000 5.980882 4.548306 8.548045 2.813982 5.352381 3.170313 5.140710 6.987859 4.765432 1.506450 3.364061 0.000000 5.876259 4.020432 7.691930 3.822727 5.544201 3.116997 5.310715 6.859771 5.205344 2.523324 3.784205 1.396952 0.000000 7.181993 4.018486 9.526729 3.397517 5.876870 4.265060 5.398910 7.455762 5.392912 2.524662 4.207551 1.398343 2.404388 0.000000 2.745351 7.010217 4.555169 3.992412 2.938062 1.400441 3.496917 3.915068 2.982596 4.216913 2.361527 4.329604 3.914829 5.398420 0.000000 6.988712 2.727187 7.930987 4.984010 6.218628 4.176898 5.722432 7.214833 6.143867 3.808801 4.860108 2.427937 1.392838 2.785043 4.715194 0.000000 8.122999 2.727935 9.730871 4.660828 6.515147 5.095297 5.800815 7.783808 6.301017 3.809063 5.195988 2.429020 2.787582 1.390818 6.010487 2.423223 0.000000 4.175943 8.735111 5.117676 5.143145 1.353841 3.816406 2.216003 1.317705 2.537988 6.311126 3.575055 6.487032 6.482339 7.095261 3.250298 7.082173 7.647312 0.000000 1.761613 8.353168 4.010097 4.833903 3.492002 2.464086 4.385839 4.217180 3.473322 5.166212 3.202941 5.529106 5.127137 6.678085 1.402264 5.990042 7.368390 3.384537 0.000000 4.033466 6.300543 4.017056 4.888115 3.348768 2.415378 3.440510 3.667981 3.869005 4.949960 3.346492 4.630819 3.936971 5.528390 1.402421 4.322923 5.817112 3.491787 2.400234 0.000000 8.023763 1.759458 8.975766 5.313233 6.660146 5.043362 5.943603 7.659498 6.623101 4.295308 5.459050 2.788858 2.399791 2.398167 5.701387 1.390585 1.392339 7.629843 7.052301 5.268866 0.000000 2.714071 8.999157 2.718678 6.188897 4.262995 3.735069 5.069149 4.290924 4.584484 6.477716 4.506808 6.695815 6.110866 7.817747 2.440272 6.781635 8.360951 3.732231 1.391697 2.786363 7.882404 0.000000 4.539042 7.117869 2.729806 6.223539 4.126809 3.696310 4.251255 3.725527 4.878816 6.302380 4.600687 5.967183 5.145779 6.849425 2.432545 5.355258 7.017016 3.810096 2.777672 1.387006 6.322277 2.420404 0.000000 4.006924 8.440348 1.755428 6.767580 4.520311 4.198314 4.993418 4.039870 5.169627 6.950658 5.061069 6.868878 6.107397 7.878266 2.799803 6.499688 8.195306 3.914985 2.394435 2.398875 7.554346 1.388970 1.392514 0.000000 5.828870 7.452079 5.797345 5.474586 2.088415 4.361044 1.322132 1.363474 3.479233 6.474918 4.165776 6.203934 6.158206 6.470735 3.978691 6.388799 6.688695 2.096163 4.692686 3.584098 6.640090 5.019991 3.972252 4.680903 0.000000 4.489028 8.341749 7.803194 2.668956 2.078044 3.350470 2.731739 4.174927 1.091478 4.403621 2.166110 5.005027 5.684644 5.403855 4.019055 6.605065 6.359182 3.225322 4.557086 4.828669 6.891307 5.667772 5.875027 6.229408 3.872114 0.000000 2.870916 8.998016 6.625580 3.335309 2.067473 2.912176 3.318811 3.920189 1.092048 4.746307 2.143719 5.498681 5.877066 6.268227 3.171618 6.908056 7.242652 2.654139 3.201043 4.259201 7.514912 4.270778 5.104849 5.099431 4.143269 1.772383 0.000000 5.966379 6.535482 9.751685 2.353500 6.059200 3.914235 6.196982 8.046560 5.001788 1.092020 3.697929 2.160554 3.309171 2.779616 5.276471 4.495670 4.118532 7.252684 6.150665 6.041757 4.804334 7.483978 7.391612 8.014526 7.422137 5.022272 5.488017 0.000000 4.484986 6.537416 8.163247 2.408440 5.291381 2.597245 5.624531 7.126235 4.330279 1.089275 2.852830 2.161231 2.635192 3.428054 3.821178 4.023741 4.585911 6.291857 4.582024 4.689717 4.806626 5.874481 5.959067 6.452492 6.711286 4.729287 4.659620 1.773277 0.000000 5.138169 4.870812 7.023818 3.999762 5.494551 2.741420 5.484716 6.762258 5.122879 2.721815 3.673466 2.147975 1.082542 3.386758 3.364747 2.143846 3.869992 6.291828 4.412677 3.525695 3.380096 5.359475 4.653976 5.450650 6.263077 5.762260 5.623372 3.585046 2.383899 0.000000 7.541606 4.868092 10.283988 3.251443 6.087850 4.762449 5.644486 7.814016 5.465726 2.728010 4.426013 2.153450 3.390199 1.084890 6.001876 3.869879 2.140249 7.384932 7.224353 6.273295 3.379108 8.437860 7.627025 8.599592 6.809574 5.266955 6.339120 2.667472 3.778194 4.286897 0.000000 7.215374 2.862608 7.505047 5.851475 6.671240 4.625422 6.192754 7.409382 6.734503 4.679267 5.491510 3.410635 2.157107 3.867544 4.877368 1.082522 3.401408 7.370219 6.062580 4.277428 2.148776 6.661606 5.081210 6.228196 6.678957 7.312133 7.433323 5.412210 4.707134 2.478997 4.952359 0.000000 9.078492 2.862641 10.611828 5.359891 7.155287 6.039567 6.320994 8.367461 6.987494 4.680130 6.011962 3.412243 3.869873 2.156564 6.956333 3.400775 1.082319 8.310602 8.328292 6.717401 2.149930 9.312564 7.888030 9.105448 7.180323 6.916177 7.977954 4.852341 5.543573 4.952257 2.474546 4.290068 0.000000 3.659380 9.591835 4.927347 5.532250 2.141295 4.134166 3.242441 2.146513 2.874251 6.705784 3.938931 7.060258 7.039051 7.799720 3.461952 7.752814 8.450674 1.078976 3.148682 3.939106 8.417083 3.368778 4.104597 3.834505 3.154581 3.618530 2.551809 7.622409 6.545339 6.709120 8.078041 8.004666 9.170853 0.000000 4.881396 5.276831 4.879798 4.725065 3.553207 2.605860 3.253219 3.962868 4.085747 4.665406 3.425878 4.054575 3.337426 4.771306 2.136771 3.498271 4.892008 3.957305 3.375889 1.082750 4.307538 3.869021 2.150202 3.386585 3.494803 4.892938 4.708416 5.739309 4.603062 3.198926 5.569807 3.514905 5.749715 4.612231 0.000000 2.840101 10.057971 2.864825 6.930840 5.007243 4.610539 5.939754 4.956273 5.248192 7.270413 5.292226 7.618504 7.067779 8.781201 3.416448 7.792792 9.383206 4.337752 2.150017 3.867604 8.922813 1.081262 3.402845 2.153818 5.849672 6.302486 4.738602 8.227377 6.594279 6.259253 9.364175 7.657822 10.344741 3.733777 4.950239 0.000000 5.620702 6.894302 2.869099 6.994987 4.799350 4.563654 4.663222 4.054701 5.702241 7.004420 5.440769 6.468902 5.553485 7.217758 3.412667 5.492876 7.180429 4.450057 3.859453 2.149410 6.361337 3.397891 1.081859 2.149756 4.177268 6.633444 6.029013 8.091059 6.740664 5.176691 8.048080 5.085728 7.983080 4.861406 2.487578 4.293842 0.000000 6.828642 7.186026 6.214454 6.206242 3.129011 5.149702 2.100570 2.154055 4.464093 7.087648 5.021385 6.615451 6.507042 6.717967 4.774037 6.514202 6.722458 3.136694 5.580568 4.127315 6.614106 5.809545 4.398632 5.260507 1.079087 4.764808 5.195261 8.021487 7.398953 6.720706 7.088693 6.750685 7.103211 4.166217 3.837897 6.668712 4.342089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175591 0.1098924 0.0948895 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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 -2653.77638421696 -2653.77638422 1 2.646275869287e+03 -1.174527367031e+04 3.703107113218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0763 304.16 0.0621 0.000 105 106 0.66840 105 108 -0.10402 -2653.62658447 2 Singlet-A 4.5669 271.48 0.0315 0.000 102 106 -0.18876 102 110 0.12318 105 107 0.56437 105 108 0.31388 3 Singlet-A 4.7482 261.12 0.0493 0.000 104 106 -0.22643 105 106 0.13168 105 107 -0.32549 105 108 0.52795 105 110 -0.10431 4 Singlet-A 4.8105 257.74 0.0328 0.000 104 106 0.63783 105 107 -0.15827 105 108 0.21336 5 Singlet-A 4.9395 251.01 0.0268 0.000 101 107 -0.10398 103 106 0.38277 103 107 -0.23526 103 108 0.16354 104 107 0.10427 104 109 -0.27021 104 110 0.10369 105 109 0.28166 105 110 -0.24294 6 Singlet-A 5.0194 247.01 0.0933 0.000 103 106 -0.31653 104 106 -0.12616 104 108 0.13349 105 109 0.46726 105 110 0.23760 105 111 -0.10844 7 Singlet-A 5.1056 242.84 0.0104 0.000 101 107 0.13736 101 108 -0.10386 103 106 0.25297 104 107 0.24582 104 108 -0.19976 104 109 0.14232 105 110 0.41002 105 111 -0.18895 105 112 -0.17458 8 Singlet-A 5.1411 241.16 0.0028 0.000 103 106 0.12232 103 107 0.33985 103 108 -0.22835 104 108 -0.11058 104 109 0.24713 104 110 -0.10637 105 109 0.38898 105 110 -0.22261 9 Singlet-A 5.1505 240.72 0.0117 0.000 103 106 0.11548 104 108 -0.10272 104 112 0.10025 105 112 0.62956 105 113 0.16137 10 Singlet-A 5.2009 238.39 0.0337 0.000 101 106 -0.10224 101 107 0.13329 103 106 -0.29197 103 107 -0.24551 104 107 0.39722 104 109 0.18688 105 110 -0.21574 105 111 0.19051 PT54161.300S Fri Jul 23 17:22:57 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763842 RMSD=5.118e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.9519280783 -0.5878192509 3.2617509786 0 -4.2849324117 -1.0140643259 -3.9011090435 0 4.6455402434 -2.9661440918 -0.7948309782 0 -1.7690788399 1.9208796219 1.9366833117 0 1.6934523376 2.1427205946 0.1592434521 0 -0.1634379555 -0.0194782976 1.1122438837 0 1.1349052684 2.3635423066 -1.0582450477 0 3.3214148956 1.8126351783 -1.269206425 0 0.8957923603 2.2378125687 1.3655411142 0 -2.9010941142 0.4666219091 1.804378598 0 -0.2398682547 1.2112870164 1.4007376911 0 -3.2471922082 0.0965696544 0.3856933315 0 -2.7906467491 -1.101168992 -0.1697025406 0 -4.0326055154 0.9445495303 -0.4013383736 0 1.0044114071 -0.6643622539 0.6862308849 0 -3.109321732 -1.4515971256 -1.4795282647 0 -4.356581789 0.612871115 -1.7125983052 0 2.9975272503 1.8119313887 0.0080725567 0 2.0353004407 -1.0374689136 1.5605321835 0 1.1158154759 -1.0533828968 -0.6565414934 0 -3.8873487644 -0.586670107 -2.2413038695 0 3.1476368208 -1.7479106194 1.1191707108 0 2.225712599 -1.744942049 -1.1187750809 0 3.2361086384 -2.088856755 -0.2243937014 0 2.1502125571 2.1532344117 -1.878582663 0 0.4930508489 3.2491551002 1.4449750524 0 1.5513691785 2.0572866017 2.2200579055 0 -3.784770053 0.7830591857 2.3624931834 0 -2.4300763493 -0.3608271814 2.3335196399 0 -2.1661526837 -1.7592064604 0.42096792 0 -4.3870499264 1.8843101954 0.0087909145 0 -2.7537287607 -2.3809783466 -1.9057427559 0 -4.9623883424 1.2735527522 -2.3191567495 0 3.6421070909 1.5726328859 0.8396025705 0 0.3195850767 -0.7736801295 -1.3348712088 0 3.9307083121 -2.0204037087 1.813197912 0 2.3119645575 -2.0111433962 -2.1638188894 0 2.0450586696 2.2511879986 -2.9480572561 Gaussian 16 23-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_trans/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF30 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 2742.1660172460 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 -0.0517136539 0.000000 9.507191 0.000000 5.419210 9.654684 0.000000 4.679238 7.001659 8.514195 0.000000 4.141040 7.886244 5.977088 3.898414 0.000000 3.068903 6.565792 5.953658 2.650051 3.005221 0.000000 5.295321 6.990332 6.387449 4.195077 1.357577 3.474983 0.000000 5.307283 8.530748 4.981473 6.016857 2.190819 4.601320 2.264692 0.000000 3.563037 8.071692 6.768233 2.743754 1.449296 2.506290 2.438795 3.606427 0.000000 5.175674 6.054753 8.688582 1.847655 5.160003 2.865328 5.299265 7.069533 4.212605 0.000000 3.391773 7.030243 6.792545 1.768967 2.479235 1.266433 3.043730 4.491432 1.531247 2.792772 0.000000 5.980882 4.548306 8.548045 2.813982 5.352381 3.170313 5.140710 6.987859 4.765432 1.506450 3.364061 0.000000 5.876259 4.020432 7.691930 3.822727 5.544201 3.116997 5.310715 6.859771 5.205344 2.523324 3.784205 1.396952 0.000000 7.181993 4.018486 9.526729 3.397517 5.876870 4.265060 5.398910 7.455762 5.392912 2.524662 4.207551 1.398343 2.404388 0.000000 2.745351 7.010217 4.555169 3.992412 2.938062 1.400441 3.496917 3.915068 2.982596 4.216913 2.361527 4.329604 3.914829 5.398420 0.000000 6.988712 2.727187 7.930987 4.984010 6.218628 4.176898 5.722432 7.214833 6.143867 3.808801 4.860108 2.427937 1.392838 2.785043 4.715194 0.000000 8.122999 2.727935 9.730871 4.660828 6.515147 5.095297 5.800815 7.783808 6.301017 3.809063 5.195988 2.429020 2.787582 1.390818 6.010487 2.423223 0.000000 4.175943 8.735111 5.117676 5.143145 1.353841 3.816406 2.216003 1.317705 2.537988 6.311126 3.575055 6.487032 6.482339 7.095261 3.250298 7.082173 7.647312 0.000000 1.761613 8.353168 4.010097 4.833903 3.492002 2.464086 4.385839 4.217180 3.473322 5.166212 3.202941 5.529106 5.127137 6.678085 1.402264 5.990042 7.368390 3.384537 0.000000 4.033466 6.300543 4.017056 4.888115 3.348768 2.415378 3.440510 3.667981 3.869005 4.949960 3.346492 4.630819 3.936971 5.528390 1.402421 4.322923 5.817112 3.491787 2.400234 0.000000 8.023763 1.759458 8.975766 5.313233 6.660146 5.043362 5.943603 7.659498 6.623101 4.295308 5.459050 2.788858 2.399791 2.398167 5.701387 1.390585 1.392339 7.629843 7.052301 5.268866 0.000000 2.714071 8.999157 2.718678 6.188897 4.262995 3.735069 5.069149 4.290924 4.584484 6.477716 4.506808 6.695815 6.110866 7.817747 2.440272 6.781635 8.360951 3.732231 1.391697 2.786363 7.882404 0.000000 4.539042 7.117869 2.729806 6.223539 4.126809 3.696310 4.251255 3.725527 4.878816 6.302380 4.600687 5.967183 5.145779 6.849425 2.432545 5.355258 7.017016 3.810096 2.777672 1.387006 6.322277 2.420404 0.000000 4.006924 8.440348 1.755428 6.767580 4.520311 4.198314 4.993418 4.039870 5.169627 6.950658 5.061069 6.868878 6.107397 7.878266 2.799803 6.499688 8.195306 3.914985 2.394435 2.398875 7.554346 1.388970 1.392514 0.000000 5.828870 7.452079 5.797345 5.474586 2.088415 4.361044 1.322132 1.363474 3.479233 6.474918 4.165776 6.203934 6.158206 6.470735 3.978691 6.388799 6.688695 2.096163 4.692686 3.584098 6.640090 5.019991 3.972252 4.680903 0.000000 4.489028 8.341749 7.803194 2.668956 2.078044 3.350470 2.731739 4.174927 1.091478 4.403621 2.166110 5.005027 5.684644 5.403855 4.019055 6.605065 6.359182 3.225322 4.557086 4.828669 6.891307 5.667772 5.875027 6.229408 3.872114 0.000000 2.870916 8.998016 6.625580 3.335309 2.067473 2.912176 3.318811 3.920189 1.092048 4.746307 2.143719 5.498681 5.877066 6.268227 3.171618 6.908056 7.242652 2.654139 3.201043 4.259201 7.514912 4.270778 5.104849 5.099431 4.143269 1.772383 0.000000 5.966379 6.535482 9.751685 2.353500 6.059200 3.914235 6.196982 8.046560 5.001788 1.092020 3.697929 2.160554 3.309171 2.779616 5.276471 4.495670 4.118532 7.252684 6.150665 6.041757 4.804334 7.483978 7.391612 8.014526 7.422137 5.022272 5.488017 0.000000 4.484986 6.537416 8.163247 2.408440 5.291381 2.597245 5.624531 7.126235 4.330279 1.089275 2.852830 2.161231 2.635192 3.428054 3.821178 4.023741 4.585911 6.291857 4.582024 4.689717 4.806626 5.874481 5.959067 6.452492 6.711286 4.729287 4.659620 1.773277 0.000000 5.138169 4.870812 7.023818 3.999762 5.494551 2.741420 5.484716 6.762258 5.122879 2.721815 3.673466 2.147975 1.082542 3.386758 3.364747 2.143846 3.869992 6.291828 4.412677 3.525695 3.380096 5.359475 4.653976 5.450650 6.263077 5.762260 5.623372 3.585046 2.383899 0.000000 7.541606 4.868092 10.283988 3.251443 6.087850 4.762449 5.644486 7.814016 5.465726 2.728010 4.426013 2.153450 3.390199 1.084890 6.001876 3.869879 2.140249 7.384932 7.224353 6.273295 3.379108 8.437860 7.627025 8.599592 6.809574 5.266955 6.339120 2.667472 3.778194 4.286897 0.000000 7.215374 2.862608 7.505047 5.851475 6.671240 4.625422 6.192754 7.409382 6.734503 4.679267 5.491510 3.410635 2.157107 3.867544 4.877368 1.082522 3.401408 7.370219 6.062580 4.277428 2.148776 6.661606 5.081210 6.228196 6.678957 7.312133 7.433323 5.412210 4.707134 2.478997 4.952359 0.000000 9.078492 2.862641 10.611828 5.359891 7.155287 6.039567 6.320994 8.367461 6.987494 4.680130 6.011962 3.412243 3.869873 2.156564 6.956333 3.400775 1.082319 8.310602 8.328292 6.717401 2.149930 9.312564 7.888030 9.105448 7.180323 6.916177 7.977954 4.852341 5.543573 4.952257 2.474546 4.290068 0.000000 3.659380 9.591835 4.927347 5.532250 2.141295 4.134166 3.242441 2.146513 2.874251 6.705784 3.938931 7.060258 7.039051 7.799720 3.461952 7.752814 8.450674 1.078976 3.148682 3.939106 8.417083 3.368778 4.104597 3.834505 3.154581 3.618530 2.551809 7.622409 6.545339 6.709120 8.078041 8.004666 9.170853 0.000000 4.881396 5.276831 4.879798 4.725065 3.553207 2.605860 3.253219 3.962868 4.085747 4.665406 3.425878 4.054575 3.337426 4.771306 2.136771 3.498271 4.892008 3.957305 3.375889 1.082750 4.307538 3.869021 2.150202 3.386585 3.494803 4.892938 4.708416 5.739309 4.603062 3.198926 5.569807 3.514905 5.749715 4.612231 0.000000 2.840101 10.057971 2.864825 6.930840 5.007243 4.610539 5.939754 4.956273 5.248192 7.270413 5.292226 7.618504 7.067779 8.781201 3.416448 7.792792 9.383206 4.337752 2.150017 3.867604 8.922813 1.081262 3.402845 2.153818 5.849672 6.302486 4.738602 8.227377 6.594279 6.259253 9.364175 7.657822 10.344741 3.733777 4.950239 0.000000 5.620702 6.894302 2.869099 6.994987 4.799350 4.563654 4.663222 4.054701 5.702241 7.004420 5.440769 6.468902 5.553485 7.217758 3.412667 5.492876 7.180429 4.450057 3.859453 2.149410 6.361337 3.397891 1.081859 2.149756 4.177268 6.633444 6.029013 8.091059 6.740664 5.176691 8.048080 5.085728 7.983080 4.861406 2.487578 4.293842 0.000000 6.828642 7.186026 6.214454 6.206242 3.129011 5.149702 2.100570 2.154055 4.464093 7.087648 5.021385 6.615451 6.507042 6.717967 4.774037 6.514202 6.722458 3.136694 5.580568 4.127315 6.614106 5.809545 4.398632 5.260507 1.079087 4.764808 5.195261 8.021487 7.398953 6.720706 7.088693 6.750685 7.103211 4.166217 3.837897 6.668712 4.342089 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175591 0.1098924 0.0948895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.09D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.28D-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= 1252 1252 1252 1252 1252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.78017643017 -2653.86020920185 -0.080032771681 -2653.85976447468 0.000444727164 -2653.86083636606 -0.001071891375 -2653.86087412323 -0.000037757167 -2653.86088399201 -0.000009868785 -2653.86088594242 -0.000001950413 -2653.86088602327 -0.000000080844 -2653.86088605601 -0.000000032742 -2653.86088605767 -0.000000001661 -2653.86088605825 -0.000000000580 -2653.86088605830 -0.000000000047 -2653.86088605772 0.000000000579 -2653.86088606 13 2.645908557214e+03 -1.174549271201e+04 3.703608965150e+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. PT53378.200S Fri Jul 23 18:18:35 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8608861 RMSD=4.301e-09 Dipole=-0.6697012,0.4914415,1.2044034 Quadrupole=-4.103881,2.1459773,1.9579037,-1.4820352,-0.4989359,3.5178615 PG=C01 [X(C17H13Cl3N4S1)] 0 1.9519280783 -0.5878192509 3.2617509786 0 -4.2849324117 -1.0140643259 -3.9011090435 0 4.6455402434 -2.9661440918 -0.7948309782 0 -1.7690788399 1.9208796219 1.9366833117 0 1.6934523376 2.1427205946 0.1592434521 0 -0.1634379555 -0.0194782976 1.1122438837 0 1.1349052684 2.3635423066 -1.0582450477 0 3.3214148956 1.8126351783 -1.269206425 0 0.8957923603 2.2378125687 1.3655411142 0 -2.9010941142 0.4666219091 1.804378598 0 -0.2398682547 1.2112870164 1.4007376911 0 -3.2471922082 0.0965696544 0.3856933315 0 -2.7906467491 -1.101168992 -0.1697025406 0 -4.0326055154 0.9445495303 -0.4013383736 0 1.0044114071 -0.6643622539 0.6862308849 0 -3.109321732 -1.4515971256 -1.4795282647 0 -4.356581789 0.612871115 -1.7125983052 0 2.9975272503 1.8119313887 0.0080725567 0 2.0353004407 -1.0374689136 1.5605321835 0 1.1158154759 -1.0533828968 -0.6565414934 0 -3.8873487644 -0.586670107 -2.2413038695 0 3.1476368208 -1.7479106194 1.1191707108 0 2.225712599 -1.744942049 -1.1187750809 0 3.2361086384 -2.088856755 -0.2243937014 0 2.1502125571 2.1532344117 -1.878582663 0 0.4930508489 3.2491551002 1.4449750524 0 1.5513691785 2.0572866017 2.2200579055 0 -3.784770053 0.7830591857 2.3624931834 0 -2.4300763493 -0.3608271814 2.3335196399 0 -2.1661526837 -1.7592064604 0.42096792 0 -4.3870499264 1.8843101954 0.0087909145 0 -2.7537287607 -2.3809783466 -1.9057427559 0 -4.9623883424 1.2735527522 -2.3191567495 0 3.6421070909 1.5726328859 0.8396025705 0 0.3195850767 -0.7736801295 -1.3348712088 0 3.9307083121 -2.0204037087 1.813197912 0 2.3119645575 -2.0111433962 -2.1638188894 0 2.0450586696 2.2511879986 -2.9480572561