Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization imibenconazole_trans CONF25water EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq scf=xqc 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-2616223/Gau-20270.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616223/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 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 CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7274 1.734 1.7302 1.8161 1.7506 1.3361 1.4366 1.334 1.2636 1.3883 1.3066 1.3084 1.3466 1.5134 1.089 1.0903 1.5005 1.0884 1.0919 1.3896 1.3912 1.3865 1.0821 1.3854 1.083 1.398 1.3934 1.3839 1.0814 1.386 1.0815 1.0788 1.3855 1.3832 1.0817 1.3841 1.0811 1.3857 1.081 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.5675 122.0108 109.8273 127.681 122.9918 102.1213 101.9858 113.0477 109.135 108.3119 110.5075 108.7511 106.8766 113.0358 109.5412 103.6851 111.5362 111.2667 107.3582 120.2343 114.7975 124.9304 120.2967 121.0654 118.6375 121.1509 119.8227 119.0253 121.0382 120.1469 118.8109 121.3549 120.633 117.8069 119.0122 120.1931 120.7875 119.0911 120.1933 120.7154 110.4651 123.0239 126.5066 119.4611 118.9235 121.6144 121.4188 119.0372 119.5426 119.5253 119.4082 121.0658 118.8961 120.1878 120.916 119.2732 119.8792 120.8472 119.2437 119.7661 120.9895 115.5856 121.3918 123.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 62.9316 -62.1118 -176.4583 13.535 -168.5894 173.7202 1.1077 -95.7954 140.7961 24.7873 75.4134 -47.9951 -164.0038 -1.3044 179.4105 -173.3861 7.3288 -172.994 9.3585 77.2616 -108.0582 -0.5998 178.858 0.8553 -179.8905 -0.143 -179.591 29.1323 -153.1066 151.7797 -30.4591 -91.2001 86.5611 -126.2178 54.0484 -2.262 178.0042 117.5908 -62.143 -179.772 0.6041 -0.0318 -179.6557 -179.8628 -0.5951 0.399 179.6668 -0.5374 -179.5699 179.0894 0.0569 -0.1874 179.6669 -179.4648 0.3895 -4.9184 174.7097 -179.7437 -0.1157 -175.0466 4.5271 -0.1822 179.3916 -178.9355 0.7574 0.0911 179.7839 179.2924 -0.4008 -0.5611 179.7457 179.841 -0.2995 0.211 -179.9296 0.3767 -179.8429 -179.1949 0.5855 -179.6983 -0.0114 0.4433 -179.8697 179.408 -0.2773 -0.3702 179.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2794.4472286942 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= 1.13D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.48D-07 NBFU= 658 Berny optimization. local minimum Step number 125 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00250 0.00577 0.00889 0.01296 0.01507 0.01710 0.01998 0.02081 0.02133 0.02193 0.02208 0.02221 0.02255 0.02261 0.02275 0.02287 0.02294 0.02330 0.02390 0.02403 0.02500 0.02672 0.02733 0.02835 0.02852 0.04018 0.04986 0.05044 0.05538 0.06162 0.06337 0.06615 0.08260 0.09061 0.09644 0.11399 0.12435 0.12786 0.14059 0.14270 0.14916 0.15469 0.15843 0.15862 0.15970 0.16008 0.16051 0.16514 0.18956 0.20740 0.21448 0.21823 0.22349 0.22431 0.23026 0.23395 0.23807 0.24275 0.24382 0.24457 0.24785 0.25772 0.26799 0.26886 0.27280 0.28110 0.29850 0.29886 0.31267 0.32309 0.33554 0.34477 0.34513 0.34782 0.35062 0.35496 0.35797 0.35808 0.35834 0.35879 0.35910 0.35972 0.36171 0.36316 0.38468 0.39539 0.40304 0.42748 0.43420 0.43944 0.44865 0.45741 0.46673 0.47597 0.47806 0.48088 0.48209 0.48362 0.48982 0.51019 0.52882 0.53741 0.56449 0.61459 0.66585 0.89194 0.97025 -2.26541239e-08 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 3.32057 3.34401 3.33413 3.47131 3.35712 2.57312 2.75805 2.54192 2.40478 2.65863 2.49705 2.50628 2.57496 2.88274 2.05715 2.05937 2.85821 2.05788 2.06711 2.64100 2.64094 2.63176 2.04940 2.63115 2.04677 2.64957 2.64768 2.62618 2.04573 2.62739 2.04581 2.03808 2.62869 2.62635 2.04749 2.62535 2.04391 2.62760 2.04494 2.03838 1.78566 2.13339 1.91350 2.23276 2.12773 1.78950 1.79305 1.93595 1.90325 1.87724 1.92100 1.93319 1.89201 2.01171 1.90098 1.79244 1.93455 1.93501 1.88048 2.11381 1.97438 2.19453 2.07378 2.13830 2.07090 2.11510 2.08972 2.07827 2.11257 2.09829 2.07209 2.11640 2.10746 2.05639 2.07231 2.10502 2.10560 2.07485 2.10229 2.10602 1.92401 2.14461 2.21457 2.08802 2.07039 2.12464 2.12007 2.06916 2.09395 2.08136 2.08128 2.12050 2.06942 2.10020 2.11357 2.07493 2.10090 2.10735 2.07562 2.08669 2.12088 2.00454 2.12456 2.15408 1.08439 -1.10222 -3.09270 0.30727 -2.80352 3.07428 0.01625 -1.99448 2.17037 0.12205 1.04729 -1.07105 -3.11936 -0.01873 3.12575 -3.07070 0.07378 3.11404 -0.06246 1.89583 -1.32979 -0.00897 3.12848 0.01223 -3.13240 -0.00173 -3.13911 1.06175 -2.04735 -3.11357 0.06051 -1.02153 2.15255 -2.52839 0.63503 -0.35927 2.80415 1.72835 -1.39142 -3.12226 0.03444 -0.00165 -3.12813 3.13253 -0.03252 0.01273 3.13087 -0.01197 -3.12943 3.11461 -0.00285 -0.00985 3.12313 -3.12833 0.00465 -0.08977 3.06948 3.13347 0.00954 -3.06435 0.07692 -0.00397 3.13731 -3.11569 0.01504 0.00177 3.13250 3.12642 -0.00431 -0.00653 -3.13726 -3.13373 0.00577 -0.00962 3.12988 -0.00128 -3.13938 3.14064 0.00253 -3.13782 0.00406 0.00589 -3.13542 -3.14004 0.00127 -0.00195 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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-0.00004 -0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00004 0.00002 0.00001 -0.00008 0.00002 -0.00004 -0.00038 -0.00038 -0.00040 -0.00031 -0.00031 -0.00034 0.00005 0.00002 -0.00001 -0.00004 0.00007 0.00017 0.00022 0.00016 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00007 0.00005 -0.00005 0.00004 -0.00005 -0.00031 -0.00028 -0.00018 -0.00015 -0.00026 -0.00024 0.00002 0.00008 -0.00000 0.00006 -0.00007 -0.00013 -0.00004 -0.00010 0.00004 0.00006 -0.00002 -0.00000 0.00006 0.00001 0.00011 0.00007 -0.00006 -0.00007 -0.00000 -0.00001 0.00007 0.00009 0.00001 0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 3.32055 3.34401 3.33413 3.47124 3.35711 2.57309 2.75803 2.54190 2.40477 2.65859 2.49707 2.50631 2.57494 2.88276 2.05714 2.05937 2.85823 2.05789 2.06712 2.64103 2.64093 2.63177 2.04941 2.63116 2.04677 2.64960 2.64768 2.62620 2.04573 2.62737 2.04581 2.03808 2.62869 2.62637 2.04749 2.62537 2.04391 2.62759 2.04495 2.03838 1.78567 2.13338 1.91354 2.23274 2.12784 1.78948 1.79306 1.93591 1.90328 1.87726 1.92101 1.93319 1.89201 2.01179 1.90103 1.79239 1.93457 1.93496 1.88043 2.11383 1.97434 2.19455 2.07376 2.13831 2.07091 2.11508 2.08970 2.07830 2.11257 2.09830 2.07208 2.11634 2.10751 2.05640 2.07232 2.10506 2.10555 2.07485 2.10226 2.10604 1.92397 2.14461 2.21459 2.08799 2.07043 2.12463 2.12006 2.06919 2.09394 2.08134 2.08129 2.12050 2.06942 2.10019 2.11357 2.07494 2.10089 2.10735 2.07564 2.08667 2.12088 2.00454 2.12454 2.15409 1.08446 -1.10226 -3.09267 0.30728 -2.80360 3.07430 0.01621 -1.99486 2.16999 0.12165 1.04697 -1.07136 -3.11970 -0.01868 3.12577 -3.07071 0.07374 3.11411 -0.06228 1.89605 -1.32963 -0.00896 3.12850 0.01218 -3.13241 -0.00171 -3.13909 1.06178 -2.04742 -3.11353 0.06046 -1.02149 2.15250 -2.52870 0.63475 -0.35945 2.80400 1.72808 -1.39166 -3.12224 0.03453 -0.00165 -3.12807 3.13246 -0.03265 0.01269 3.13077 -0.01193 -3.12937 3.11459 -0.00286 -0.00979 3.12314 -3.12821 0.00472 -0.08983 3.06941 3.13347 0.00953 -3.06428 0.07701 -0.00396 3.13733 -3.11572 0.01502 0.00172 3.13245 3.12641 -0.00433 -0.00650 -3.13724 -3.13374 0.00578 -0.00962 3.12990 -0.00126 -3.13936 3.14063 0.00253 -3.13778 0.00409 0.00590 -3.13541 -3.14008 0.00123 -0.00199 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001008 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130001e-08 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 1.7572 1.7696 1.7643 1.8369 1.7765 1.3616 1.4595 1.3451 1.2726 1.4069 1.3214 1.3263 1.3626 1.5255 1.0886 1.0898 1.5125 1.089 1.0939 1.3976 1.3975 1.3927 1.0845 1.3923 1.0831 1.4021 1.4011 1.3897 1.0826 1.3904 1.0826 1.0785 1.391 1.3898 1.0835 1.3893 1.0816 1.3905 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.3109 122.2345 109.6354 127.9279 121.9101 102.5311 102.7342 110.922 109.0481 107.5579 110.0654 110.7639 108.4044 115.2628 108.9182 102.6993 110.8418 110.868 107.7435 121.1126 113.1239 125.7371 118.8187 122.5158 118.6539 121.1863 119.7319 119.0762 121.0415 120.2231 118.722 121.2609 120.7485 117.8225 118.7347 120.6088 120.6418 118.8801 120.4521 120.666 110.2375 122.8768 126.8854 119.6347 118.6246 121.7331 121.4711 118.5543 119.9746 119.253 119.2487 121.4955 118.5689 120.3325 121.0985 118.8848 120.3728 120.7421 118.9245 119.5583 121.5172 114.8516 121.7285 123.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.1307 -63.1524 -177.1984 17.6051 -160.63 176.1433 0.9309 -114.2755 124.3531 6.9932 60.005 -61.3664 -178.7263 -1.0734 179.0922 -175.9384 4.2272 178.4213 -3.5785 108.6232 -76.1913 -0.5138 179.2489 0.7005 -179.4734 -0.0993 -179.8575 60.8338 -117.3046 -178.3946 3.467 -58.5294 123.3322 -144.8662 36.3846 -20.5846 160.6661 99.0269 -79.7223 -178.8924 1.9735 -0.0943 -179.2284 179.4808 -1.8632 0.7296 179.3856 -0.6857 -179.3032 178.454 -0.1635 -0.5642 178.9421 -179.24 0.2663 -5.1434 175.8682 179.5349 0.5464 -175.5744 4.4075 -0.2275 179.7544 -178.5157 0.8618 0.1013 179.4789 179.1308 -0.2468 -0.3744 -179.752 -179.5492 0.3306 -0.5509 179.3289 -0.0733 -179.8733 179.9452 0.1451 -179.7836 0.2326 0.3375 -179.6463 -179.9109 0.0727 -0.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524080644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415117 0.000000 5.368358 8.433775 0.000000 4.433158 6.926061 8.425435 0.000000 4.147772 7.760322 7.827788 2.915407 0.000000 2.989192 6.272881 5.902356 2.624748 3.619425 0.000000 5.459266 8.869646 8.971622 3.257355 1.336143 4.561801 0.000000 5.128168 7.917531 9.478355 4.104180 2.170704 5.405300 2.245060 0.000000 3.586960 7.539915 6.651180 2.752743 1.436621 2.465209 2.425730 3.562456 0.000000 4.564901 6.011040 8.552230 1.816123 4.547740 2.826242 5.053046 5.570059 4.156146 0.000000 3.280676 6.702707 6.729548 1.750633 2.461043 1.263635 3.321890 4.274409 1.513424 2.743934 0.000000 3.711540 4.510570 8.125038 2.771742 4.878224 3.015876 5.659543 5.669029 4.518982 1.500513 3.182401 0.000000 3.646979 3.984771 7.453740 3.883721 5.798695 3.175676 6.718961 6.774687 5.179684 2.507245 3.818481 1.389593 0.000000 3.688275 3.984812 8.702790 3.233257 4.794861 3.893665 5.580895 5.053301 4.800347 2.518165 3.762856 1.391153 2.391495 0.000000 2.704380 6.409071 4.517386 3.944158 4.196521 1.388342 5.281463 6.043107 2.893833 4.148219 2.331272 4.058104 3.864908 4.827703 0.000000 3.577696 2.699440 7.406849 5.018343 6.529112 4.133511 7.569817 7.289070 5.983775 3.789815 4.796674 2.418022 1.386541 2.773786 4.495873 0.000000 3.612329 2.699611 8.666171 4.525613 5.642074 4.706705 6.566031 5.703843 5.649172 3.795480 4.746420 2.417058 2.771674 1.385413 5.346656 2.411517 0.000000 3.908048 7.128857 8.197878 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2.638896 6.117446 7.458478 3.939663 5.028589 3.456846 5.422626 5.181926 6.468316 2.138818 6.046630 7.183374 6.305328 3.371893 1.081672 6.982797 3.856380 2.135151 3.369102 7.283028 3.878539 3.724541 4.401471 5.996417 4.617411 6.940516 6.211092 8.086925 6.272349 0.000000 2.824257 5.972207 2.844962 6.772437 6.095708 4.569663 7.395295 7.357430 5.204273 6.890831 5.220662 6.152952 5.635678 6.393630 3.406114 5.369869 6.159960 6.092106 2.143562 3.855845 5.641569 1.081108 3.393099 2.149878 7.993872 4.276166 5.806141 6.894999 7.948898 5.778081 7.049607 5.313876 6.671957 5.307504 4.937473 0.000000 5.575547 9.001826 2.857159 7.020985 6.948896 4.552292 7.856950 8.966779 5.549057 7.184929 5.426523 7.234130 6.705750 8.145774 3.396209 7.175493 8.541467 7.723887 3.848170 2.138201 8.081982 3.392331 1.081040 2.150560 8.962587 5.032538 5.388939 6.615490 8.218825 6.173129 8.740671 7.053039 9.382024 7.476016 2.455155 4.290259 0.000000 6.933961 9.786406 10.865275 4.646939 3.094515 6.436119 2.082754 2.135129 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3.411915 2.155631 3.871585 5.751995 1.082554 3.405669 6.683927 5.281857 7.007114 2.153316 6.200418 7.733238 7.364731 8.334043 7.421490 8.119206 4.672137 5.177176 2.470965 4.954519 0.000000 4.156717 2.873241 9.458744 5.157893 5.000472 5.402863 5.597192 3.954180 5.778880 4.703870 5.268615 3.409364 3.868453 2.153725 6.064319 3.405783 1.082597 3.957374 5.693737 7.432903 2.154182 6.783953 8.311212 8.011326 5.006938 6.210580 6.672841 5.526597 5.087172 4.952755 2.461579 4.298826 0.000000 2.883480 5.458930 6.778129 4.057767 2.132498 3.453930 3.239016 2.153889 2.839320 4.694478 3.114441 4.106295 4.877971 3.392367 3.628233 5.052599 3.611238 1.078505 3.439308 4.721061 4.468424 4.404772 5.475335 5.324206 3.158236 2.907022 3.851590 5.274238 5.525156 5.664663 3.188411 5.923834 3.603811 0.000000 4.878145 8.934549 4.879473 4.521955 4.727814 2.652099 5.749002 6.736192 3.312458 5.224009 3.084559 5.787131 6.158760 6.415945 2.142016 7.061478 7.278991 5.470911 3.380216 1.083484 7.555412 3.871716 2.147131 3.379805 6.804581 2.889256 3.450167 4.781659 6.149044 6.011055 6.480953 7.572907 7.932300 5.248633 0.000000 2.844998 6.613489 2.868659 7.063365 6.090635 4.596126 7.419115 6.810134 5.617366 7.062625 5.462563 6.439555 6.190465 6.555199 3.416707 6.067061 6.428902 5.681669 2.150459 3.869820 6.177058 1.081588 3.407772 2.156887 7.719844 4.842343 6.528967 6.902412 8.144326 6.411579 7.030367 6.203316 6.822681 4.733129 4.953272 0.000000 5.620782 9.938785 2.878225 6.847543 6.337074 4.588577 7.428780 8.106514 5.120068 7.427292 5.213945 7.691889 7.811582 8.210128 3.413428 8.423808 8.786320 6.840483 3.863747 2.150224 8.873217 3.405725 1.082138 2.154698 8.352937 4.265842 5.368644 6.958800 8.429634 7.660711 8.377596 8.740601 9.355208 6.420441 2.478292 4.302390 0.000000 6.991599 8.360484 10.313644 5.171339 3.133282 6.427609 2.099693 2.153890 4.489254 6.487102 5.338001 6.453800 7.718923 5.480754 7.030538 8.126369 6.014409 3.141921 7.361212 7.756638 7.353413 8.314128 8.672264 8.911713 1.078662 5.113061 4.618133 7.383274 6.744925 8.538069 4.492202 9.173731 5.589575 4.171040 7.796860 8.755785 9.357856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896985 0.1284321 0.0992298 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= 670 670 670 670 670 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 2714.0971068239 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 -0.0480398905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.9956771176 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 -0.0531828985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.4465559265 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 -0.0478085309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.4446345007 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 -0.0480591459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2716.9748214300 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 -0.0486769144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2724.4864607079 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 -0.0489895805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.3058374923 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 -0.0491929676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.2627933743 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 -0.0500556571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.8970553557 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 -0.0498256000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.8822521920 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 -0.0501446008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.5750550165 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 -0.0512983058 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.1140888539 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 -0.0502527324 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.8080116941 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 -0.0504852113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.4281890740 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 -0.0504908454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.3112949657 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 -0.0505765222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.0729643110 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 -0.0505410657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.5652725493 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 -0.0505198944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.8396960059 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 -0.0505129932 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.3701616180 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 -0.0508209560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.5722993069 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 -0.0508414273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2753.9366219255 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 -0.0507990542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.9164175244 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 -0.0505528271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.0993708300 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 -0.0505631860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7605030956 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 -0.0517264613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.7503831491 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 -0.0506667182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.4617524543 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 -0.0505349810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.6020381174 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 -0.0501738088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.1987100955 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 -0.0505893750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.2909347103 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 -0.0504564722 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.6561271936 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 -0.0509289899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.8313380665 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 -0.0506382623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.9818770273 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 -0.0509980016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.0718527465 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 -0.0506624155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2753.4876352775 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 -0.0507800734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.9486129043 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 -0.0505791697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.4012563192 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 -0.0504150559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.5110971972 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 -0.0505893958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.2099774034 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 -0.0506550325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2753.5452626245 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 -0.0505756748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.2268278900 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 -0.0506001953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.9836002364 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 -0.0506159740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.6933805052 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 -0.0505996076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.8658203559 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 -0.0512028112 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.5096880845 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 -0.0504578805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.2857946596 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 -0.0505269191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.3944075313 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 -0.0510172064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.3999590130 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 -0.0499244693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.6924130349 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 -0.0504157469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.3160906730 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 -0.0506469196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.4026809179 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 -0.0505187426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.6701575533 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 -0.0504895860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.1313175240 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 -0.0505078321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.2422795745 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 -0.0505122781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.2046030105 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 -0.0505107660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.2221225480 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 -0.0505114688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.4317780725 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 -0.0513721121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.0343294027 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 -0.0498146798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.3042219158 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 -0.0504508206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.0701797856 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 -0.0505418727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.9794808323 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 -0.0511110679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8734904036 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 -0.0506487658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.9537000739 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 -0.0505353922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.5148005635 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 -0.0501353660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.5418787487 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 -0.0499816661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.2436915854 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 -0.0504218606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.4193294162 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 -0.0504370505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3390537742 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 -0.0504297814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3635974352 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 -0.0504319450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3494898374 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 -0.0504306951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3459069444 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 -0.0504303803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3476773808 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 -0.0504305357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.3472387516 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 -0.0504304972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.7915289758 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 -0.0502866190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8682226188 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 -0.0506479304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.6388965419 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 -0.0507169774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2753.5853898679 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 -0.0507292996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.0110374355 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 -0.0505502011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.7875446375 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 -0.0505492112 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.4838876824 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 -0.0506421200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.7705474768 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 -0.0505164422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.2867473174 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 -0.0502735131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.9378317697 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 -0.0505331075 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.8729851880 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 -0.0504285022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.3190421639 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 -0.0507256422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.9046852619 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 -0.0505599513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.6540860377 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 -0.0505710072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8635452100 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 -0.0506617865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8786679671 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 -0.0506639496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.4007309178 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 -0.0509824203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.2439395711 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 -0.0510085516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2792.5338766098 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 -0.0540156338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2753.5682993240 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 -0.0508129683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.2027755417 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 -0.0510055214 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.2392493427 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 -0.0510082065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.8732344584 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 -0.0501553112 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.9150402708 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 -0.0513770871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.4433979349 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 -0.0518290524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9448060364 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 -0.0517699189 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.4392577378 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 -0.0518471584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.6248301389 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 -0.0510079419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.3620023192 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 -0.0514935968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2794.7212145466 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 -0.0530307420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2769.8957289856 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 -0.0522556886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.1790282471 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 -0.0517310627 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.4073923225 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 -0.0495672395 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.4247522423 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 -0.0514976794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.0369549145 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 -0.0516331697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.4816914591 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 -0.0515958025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.9749647431 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 -0.0518140580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.1056690775 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 -0.0519013831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2832.3745313662 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 -0.0563456822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.6276551346 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 -0.0514790775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.8392582091 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 -0.0518000620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.0342196619 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 -0.0523430964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.4576525534 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 -0.0521314829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.8026517495 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 -0.0520395436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.6697693125 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 -0.0520396310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.5648044917 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 -0.0525747418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.8622568064 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 -0.0521259133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2769.2124684053 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 -0.0522002226 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.3356977914 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 -0.0520955720 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.7576422735 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 -0.0521326711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.7085610576 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 -0.0521295980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.6807539231 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 -0.0521285640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.20D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19062172182 -2653.39725029020 -0.206628568386 -2653.72181323730 -0.324562947100 -2653.76430182231 -0.042488585013 -2653.79103049917 -0.026728676853 -2653.79157323357 -0.000542734404 -2653.79168171813 -0.000108484555 -2653.79168983171 -0.000008113582 -2653.79169040862 -0.000000576913 -2653.79169057871 -0.000000170086 -2653.79169058596 -0.000000007252 -2653.79169058742 -0.000000001463 -2653.79169058785 -0.000000000424 -2653.79169058789 -0.000000000045 -2653.79169058777 0.000000000120 -2653.79169058760 0.000000000170 -2653.79169059 16 2.647063304969e+03 -1.185003568518e+04 3.754780144296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 6.50345136e-01 -6.59376976e-01 1.57652555e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007545445 0.001837392 0.012970286 -0.005713558 -0.011504352 0.008036539 0.006711625 -0.014022558 -0.000839845 0.000065607 0.012343588 0.001227634 0.001654899 -0.011533073 -0.003085481 -0.005541369 -0.001887763 -0.007216646 0.009189648 0.012174305 -0.010574370 -0.004609305 0.004615987 0.014045125 0.005296463 -0.006212897 -0.004439799 -0.005570054 0.000714001 -0.004911430 0.003785693 0.003324995 0.000561903 -0.001523101 0.001433986 -0.001600396 -0.000114761 -0.000908335 -0.004788541 0.000281208 0.003772693 0.002974524 0.002344734 -0.001329180 -0.000905634 -0.001149614 -0.003903638 -0.003440048 -0.000696796 0.001690826 0.005007583 -0.004899276 -0.016015507 0.003728205 0.002986109 -0.003294628 -0.004711211 0.000835130 0.001698120 -0.004732652 0.002911573 0.005776125 -0.003972069 -0.000188411 -0.003500892 0.003787251 0.002651320 0.000141383 -0.004715134 -0.003472424 0.007205479 0.000707817 0.001937202 0.017123192 0.007362722 -0.000944316 -0.000659702 0.000434128 0.000238189 0.000843680 -0.000515183 0.000752570 -0.000658793 -0.000236281 -0.000269750 0.001058082 0.000930167 0.000568141 0.000042486 -0.001058450 0.000200556 0.000821393 0.000225200 -0.000318777 -0.001148890 0.000085310 -0.000352522 -0.000424699 0.001046834 0.000183443 -0.000232416 -0.000867650 -0.000169083 0.001315996 -0.000457774 -0.000159129 -0.000433967 0.000474442 0.000668462 -0.000865117 -0.000593721 -0.000024882 0.000602699 0.000056646 0.017123192 0.005012422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79750031216 -2653.79750274258 -0.000002430420 -2653.79750275038 -0.000000007798 -2653.79750277740 -0.000000027020 -2653.79750277863 -0.000000001228 -2653.79750277882 -0.000000000196 -2653.79750277893 -0.000000000109 -2653.79750277881 0.000000000125 -2653.79750277912 -0.000000000317 -2653.79750278 9 2.646227262811e+03 -1.179772222132e+04 3.729063479657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT1502803.300S Thu Sep 2 08:38:26 2021 1.11183392e+00 -9.28679182e-01 2.05251579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7975028 3.405E-9 4.609E-6 4.0767813,-5.1814428,1.1046616,-1.8628999,2.5250538,-4.9028609 C01 [X(C17H13Cl3N4S1)] 0.6890399 0.5058449 -2.3623687 -0.000000216 -0.000001927 -0.000004191 -0.000002322 0.000004637 -0.000004079 -0.000001677 -0.000001599 0.000001079 -0.000002656 0.000006965 0.000002556 -0.000014214 0.000001632 0.000010515 0.000016783 -0.000004259 0.000001029 0.000008437 0.000000207 -0.000004205 0.000001734 0.000008949 -0.000007943 0.000003389 0.000008388 0.000008399 0.000013366 -0.000004968 0.000002161 -0.000006685 -0.000004124 0.000005394 -0.000001534 0.000005242 0.000001611 -0.000006993 -0.000001645 -0.000004449 0.000000846 0.000005139 -0.000003912 -0.000001018 0.000004488 -0.000004186 -0.000003226 -0.000001128 -0.000004776 -0.000005579 -0.000001452 0.000000465 0.000002830 -0.000007650 -0.000002042 -0.000008263 -0.000003220 0.000008231 -0.000004681 0.000000390 -0.000001455 0.000002498 0.000004445 0.000001103 -0.000002546 -0.000001445 0.000001699 0.000001568 -0.000006789 0.000003799 0.000001035 -0.000002473 -0.000001967 -0.000003726 -0.000011403 -0.000001166 0.000000516 0.000000704 -0.000000656 0.000001719 -0.000003083 -0.000000438 -0.000000981 0.000001134 -0.000003598 0.000005721 0.000005079 0.000000090 0.000002653 0.000002603 -0.000004564 0.000006291 -0.000000224 0.000000316 -0.000001511 0.000000055 0.000000440 -0.000001708 0.000002275 -0.000002499 -0.000001218 0.000000475 0.000000079 0.000002776 -0.000002637 0.000001213 -0.000003773 -0.000001382 0.000002094 0.000000764 -0.000002017 0.000002809 0.000001603 0.000000620 0.000001043 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-DEPAZ10 PAULAPLA Optimization imibenconazole_trans CONF25 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF25/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 1.7572 1.7696 1.7643 1.8369 1.7765 1.3616 1.4595 1.3451 1.2726 1.4069 1.3214 1.3263 1.3626 1.5255 1.0886 1.0898 1.5125 1.089 1.0939 1.3976 1.3975 1.3927 1.0845 1.3923 1.0831 1.4021 1.4011 1.3897 1.0826 1.3904 1.0826 1.0785 1.391 1.3898 1.0835 1.3893 1.0816 1.3905 1.0821 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.3109 122.2345 109.6354 127.9279 121.9101 102.5311 102.7342 110.922 109.0481 107.5579 110.0654 110.7639 108.4044 115.2628 108.9182 102.6993 110.8418 110.868 107.7435 121.1126 113.1239 125.7371 118.8187 122.5158 118.6539 121.1863 119.7319 119.0762 121.0415 120.2231 118.722 121.2609 120.7485 117.8225 118.7347 120.6088 120.6418 118.8801 120.4521 120.666 110.2375 122.8768 126.8854 119.6347 118.6246 121.7331 121.4711 118.5543 119.9746 119.253 119.2487 121.4955 118.5689 120.3325 121.0985 118.8848 120.3728 120.7421 118.9245 119.5583 121.5172 114.8516 121.7285 123.4195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 62.1307 -63.1524 -177.1984 17.6051 -160.63 176.1433 0.9309 -114.2755 124.3531 6.9932 60.005 -61.3664 -178.7263 -1.0734 179.0922 -175.9384 4.2272 178.4213 -3.5785 108.6232 -76.1913 -0.5138 179.2489 0.7005 -179.4734 -0.0993 -179.8575 60.8338 -117.3046 -178.3946 3.467 -58.5294 123.3322 -144.8662 36.3846 -20.5846 160.6661 99.0269 -79.7223 -178.8924 1.9735 -0.0943 -179.2284 179.4808 -1.8632 0.7296 179.3856 -0.6857 -179.3032 178.454 -0.1635 -0.5642 178.9421 -179.24 0.2663 -5.1434 175.8682 179.5349 0.5464 -175.5744 4.4075 -0.2275 179.7544 -178.5157 0.8618 0.1013 179.4789 179.1308 -0.2468 -0.3744 -179.752 -179.5492 0.3306 -0.5509 179.3289 -0.0733 -179.8733 179.9452 0.1451 -179.7836 0.2326 0.3375 -179.6463 -179.9109 0.0727 -0.1116 179.872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00303 0.00507 0.00748 0.01281 0.01548 0.01665 0.01690 0.01726 0.01740 0.01820 0.01947 0.02128 0.02191 0.02330 0.02436 0.02499 0.02539 0.02576 0.02662 0.02724 0.02826 0.02916 0.02932 0.03199 0.03685 0.04062 0.04827 0.05073 0.05375 0.05765 0.06202 0.07289 0.07452 0.08646 0.09032 0.09580 0.11223 0.11244 0.11254 0.11574 0.11715 0.11907 0.12028 0.12198 0.12618 0.13263 0.13454 0.14936 0.15044 0.15377 0.15793 0.17445 0.17849 0.17947 0.18485 0.19160 0.19335 0.19452 0.19663 0.20395 0.21332 0.21454 0.22387 0.22769 0.24865 0.24912 0.25094 0.25306 0.25925 0.27516 0.29502 0.30808 0.31605 0.32699 0.33294 0.33626 0.34470 0.34590 0.35163 0.35504 0.35605 0.35946 0.36041 0.36196 0.36278 0.36411 0.36529 0.37144 0.37543 0.38374 0.39427 0.41161 0.41354 0.41672 0.42664 0.43023 0.45813 0.46249 0.46326 0.46496 0.47999 0.49327 0.50525 0.50913 0.54625 0.84990 0.97907 Angle between quadratic step and forces= 76.60 degrees. 1 2 0.00044466 0.00000007 0.00000004 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 3.32057 3.34401 3.33413 3.47131 3.35712 2.57312 2.75805 2.54192 2.40478 2.65863 2.49705 2.50628 2.57496 2.88274 2.05715 2.05937 2.85821 2.05788 2.06711 2.64100 2.64094 2.63176 2.04940 2.63115 2.04677 2.64957 2.64768 2.62618 2.04573 2.62739 2.04581 2.03808 2.62869 2.62635 2.04749 2.62535 2.04391 2.62760 2.04494 2.03838 1.78566 2.13339 1.91350 2.23276 2.12773 1.78950 1.79305 1.93595 1.90325 1.87724 1.92100 1.93319 1.89201 2.01171 1.90098 1.79244 1.93455 1.93501 1.88048 2.11381 1.97438 2.19453 2.07378 2.13830 2.07090 2.11510 2.08972 2.07827 2.11257 2.09829 2.07209 2.11640 2.10746 2.05639 2.07231 2.10502 2.10560 2.07485 2.10229 2.10602 1.92401 2.14461 2.21457 2.08802 2.07039 2.12464 2.12007 2.06916 2.09395 2.08136 2.08128 2.12050 2.06942 2.10020 2.11357 2.07493 2.10090 2.10735 2.07562 2.08669 2.12088 2.00454 2.12456 2.15408 1.08439 -1.10222 -3.09270 0.30727 -2.80352 3.07428 0.01625 -1.99448 2.17037 0.12205 1.04729 -1.07105 -3.11936 -0.01873 3.12575 -3.07070 0.07378 3.11404 -0.06246 1.89583 -1.32979 -0.00897 3.12848 0.01223 -3.13240 -0.00173 -3.13911 1.06175 -2.04735 -3.11357 0.06051 -1.02153 2.15255 -2.52839 0.63503 -0.35927 2.80415 1.72835 -1.39142 -3.12226 0.03444 -0.00165 -3.12813 3.13253 -0.03252 0.01273 3.13087 -0.01197 -3.12943 3.11461 -0.00285 -0.00985 3.12313 -3.12833 0.00465 -0.08977 3.06948 3.13347 0.00954 -3.06435 0.07692 -0.00397 3.13731 -3.11569 0.01504 0.00177 3.13250 3.12642 -0.00431 -0.00653 -3.13726 -3.13373 0.00577 -0.00962 3.12988 -0.00128 -3.13938 3.14064 0.00253 -3.13782 0.00406 0.00589 -3.13542 -3.14004 0.00127 -0.00195 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00007 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00000 0.00015 -0.00003 0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00002 -0.00002 0.00010 0.00004 -0.00007 0.00000 -0.00005 -0.00003 0.00002 -0.00008 0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00012 0.00001 0.00007 -0.00014 -0.00018 0.00006 -0.00005 -0.00068 -0.00072 -0.00074 -0.00056 -0.00059 -0.00061 0.00006 0.00001 -0.00005 -0.00010 0.00010 0.00014 0.00039 0.00030 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00016 0.00012 0.00023 0.00019 0.00020 0.00016 -0.00048 -0.00047 -0.00035 -0.00034 -0.00042 -0.00041 0.00001 0.00006 0.00000 0.00005 -0.00007 -0.00014 -0.00006 -0.00013 0.00005 0.00004 0.00001 -0.00000 0.00007 0.00002 0.00014 0.00009 -0.00006 -0.00008 0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00007 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00000 0.00015 -0.00003 0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00002 -0.00002 0.00010 0.00004 -0.00007 0.00000 -0.00005 -0.00003 0.00002 -0.00008 0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00012 0.00001 0.00007 -0.00014 -0.00018 0.00006 -0.00005 -0.00068 -0.00072 -0.00074 -0.00056 -0.00059 -0.00061 0.00006 0.00001 -0.00005 -0.00010 0.00010 0.00014 0.00039 0.00030 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00016 0.00012 0.00023 0.00019 0.00020 0.00016 -0.00048 -0.00047 -0.00035 -0.00034 -0.00042 -0.00041 0.00001 0.00006 0.00000 0.00005 -0.00007 -0.00014 -0.00006 -0.00013 0.00005 0.00004 0.00001 -0.00000 0.00007 0.00002 0.00014 0.00009 -0.00006 -0.00008 0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 3.32055 3.34400 3.33413 3.47124 3.35715 2.57310 2.75803 2.54190 2.40476 2.65859 2.49706 2.50629 2.57493 2.88272 2.05715 2.05937 2.85823 2.05789 2.06712 2.64103 2.64093 2.63176 2.04940 2.63116 2.04678 2.64960 2.64767 2.62620 2.04573 2.62737 2.04581 2.03808 2.62869 2.62637 2.04749 2.62537 2.04391 2.62759 2.04495 2.03838 1.78569 2.13336 1.91353 2.23277 2.12789 1.78948 1.79306 1.93589 1.90332 1.87725 1.92103 1.93317 1.89199 2.01181 1.90102 1.79237 1.93456 1.93496 1.88045 2.11383 1.97431 2.19458 2.07375 2.13832 2.07091 2.11509 2.08970 2.07830 2.11256 2.09830 2.07208 2.11633 2.10752 2.05640 2.07230 2.10506 2.10557 2.07485 2.10228 2.10602 1.92398 2.14461 2.21459 2.08801 2.07041 2.12464 2.12007 2.06918 2.09394 2.08135 2.08128 2.12051 2.06942 2.10019 2.11357 2.07494 2.10089 2.10735 2.07563 2.08668 2.12088 2.00455 2.12455 2.15408 1.08451 -1.10220 -3.09263 0.30712 -2.80370 3.07434 0.01620 -1.99517 2.16965 0.12131 1.04673 -1.07164 -3.11997 -0.01868 3.12576 -3.07076 0.07368 3.11414 -0.06232 1.89622 -1.32949 -0.00895 3.12850 0.01218 -3.13240 -0.00172 -3.13909 1.06191 -2.04723 -3.11335 0.06070 -1.02133 2.15272 -2.52887 0.63456 -0.35962 2.80381 1.72793 -1.39183 -3.12225 0.03450 -0.00164 -3.12808 3.13246 -0.03266 0.01267 3.13073 -0.01192 -3.12939 3.11462 -0.00286 -0.00978 3.12315 -3.12819 0.00474 -0.08983 3.06940 3.13350 0.00954 -3.06428 0.07700 -0.00399 3.13729 -3.11575 0.01500 0.00171 3.13246 3.12643 -0.00432 -0.00649 -3.13723 -3.13374 0.00576 -0.00962 3.12988 -0.00125 -3.13935 3.14066 0.00256 -3.13781 0.00407 0.00589 -3.13541 -3.14006 0.00124 -0.00197 3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001581 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.461959e-08 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 1.7572 1.7696 1.7643 1.8369 1.7765 1.3616 1.4595 1.3451 1.2726 1.4069 1.3214 1.3263 1.3626 1.5255 1.0886 1.0898 1.5125 1.089 1.0939 1.3976 1.3975 1.3927 1.0845 1.3923 1.0831 1.4021 1.4011 1.3897 1.0826 1.3904 1.0826 1.0785 1.391 1.3898 1.0835 1.3893 1.0816 1.3905 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.3109 122.2345 109.6354 127.9279 121.9101 102.5311 102.7342 110.922 109.0481 107.5579 110.0654 110.7639 108.4044 115.2628 108.9182 102.6993 110.8418 110.868 107.7435 121.1126 113.1239 125.7371 118.8187 122.5158 118.6539 121.1863 119.7319 119.0762 121.0415 120.2231 118.722 121.2609 120.7485 117.8225 118.7347 120.6088 120.6418 118.8801 120.4521 120.666 110.2375 122.8768 126.8854 119.6347 118.6246 121.7331 121.4711 118.5543 119.9746 119.253 119.2487 121.4955 118.5689 120.3325 121.0985 118.8848 120.3728 120.7421 118.9245 119.5583 121.5172 114.8516 121.7285 123.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.1307 -63.1524 -177.1984 17.6051 -160.63 176.1433 0.9309 -114.2755 124.3531 6.9932 60.005 -61.3664 -178.7263 -1.0734 179.0922 -175.9384 4.2272 178.4213 -3.5785 108.6232 -76.1913 -0.5138 179.2489 0.7005 -179.4734 -0.0993 -179.8575 60.8338 -117.3046 -178.3946 3.467 -58.5294 123.3322 -144.8662 36.3846 -20.5846 160.6661 99.0269 -79.7223 -178.8924 1.9735 -0.0943 -179.2284 179.4808 -1.8632 0.7296 179.3856 -0.6857 -179.3032 178.454 -0.1635 -0.5642 178.9421 -179.24 0.2663 -5.1434 175.8682 179.5349 0.5464 -175.5744 4.4075 -0.2275 179.7544 -178.5157 0.8618 0.1013 179.4789 179.1308 -0.2468 -0.3744 -179.752 -179.5492 0.3306 -0.5509 179.3289 -0.0733 -179.8733 179.9452 0.1451 -179.7836 0.2326 0.3375 -179.6463 -179.9109 0.0727 -0.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2768.6807539231 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 -0.0521285640 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.355307 0.000000 5.424212 9.449045 0.000000 4.931430 7.079742 8.509318 0.000000 4.519922 7.253359 7.483359 3.144554 0.000000 3.021004 6.508730 5.961947 2.666780 3.464252 0.000000 5.821781 8.131874 8.708286 3.629776 1.361636 4.644225 0.000000 4.972818 6.502537 8.678116 4.536698 2.191475 5.057349 2.261898 0.000000 4.344315 7.685735 6.656937 2.758925 1.459499 2.492817 2.470667 3.609330 0.000000 4.648863 6.065883 8.809137 1.836937 4.543691 2.943677 5.207956 5.518039 4.194935 0.000000 3.752105 6.906924 6.766766 1.776514 2.459132 1.272554 3.487420 4.249879 1.525481 2.814592 0.000000 3.747454 4.554006 8.582255 2.834333 4.631053 3.187025 5.440383 5.113621 4.565885 1.512500 3.294001 0.000000 3.625797 4.024175 8.425962 4.050660 5.744695 3.681990 6.689454 6.189997 5.548523 2.505733 4.203705 1.397557 0.000000 3.744745 4.025475 8.885052 3.206971 4.144233 3.790238 4.836459 4.065649 4.519012 2.552091 3.616678 1.397527 2.404031 0.000000 2.736779 6.862015 4.557366 3.997575 3.936621 1.406888 5.229236 5.502379 2.908527 4.313200 2.343382 4.336151 4.575589 4.806241 0.000000 3.517528 2.732427 8.580922 5.191700 6.350170 4.594862 7.329749 6.406857 6.344851 3.800337 5.163753 2.430719 1.392668 2.789071 5.227798 0.000000 3.627759 2.732896 9.023222 4.554086 4.925989 4.673450 5.665425 4.358404 5.449370 3.829997 4.685396 2.428678 2.785899 1.392342 5.421342 2.425547 0.000000 3.895565 6.204855 7.492599 3.783031 1.345127 3.813130 2.212320 1.326266 2.520508 4.758879 3.107948 4.407949 5.408520 3.618907 4.178972 5.733398 4.060393 0.000000 1.757170 6.091802 4.013209 4.945725 4.448675 2.447954 5.808338 5.547142 3.786903 5.016054 3.363084 4.608947 4.604712 4.882365 1.402090 4.879390 5.131879 4.275198 0.000000 4.025927 8.235961 4.021086 4.770985 4.630612 2.440902 5.808497 6.440806 3.365003 5.301990 3.132551 5.578547 5.821879 6.120026 1.401091 6.549166 6.806946 5.130066 2.400556 0.000000 3.500468 1.769573 8.865671 5.374027 5.974573 5.003313 6.863856 5.584042 6.279247 4.296497 5.344034 2.784598 2.394107 2.396174 5.597284 1.389716 1.390355 5.126035 5.117507 6.988370 0.000000 2.713785 6.891563 2.722875 6.271397 5.455034 3.726351 6.792521 6.485753 4.787663 6.388175 4.610301 5.965815 5.838483 6.201447 2.439776 5.959415 6.305581 5.258751 1.391044 2.788253 6.177426 0.000000 4.538661 8.859859 2.732535 6.131370 5.607358 3.718131 6.794642 7.274440 4.458429 6.614208 4.441486 6.747680 6.845180 7.224362 2.434709 7.398831 7.742245 5.982892 2.781609 1.389806 7.810644 2.425518 0.000000 4.003165 8.250477 1.764347 6.755273 5.949857 4.197885 7.220929 7.278256 5.050251 7.059495 5.025889 6.892514 6.834202 7.240186 2.793027 7.127930 7.508854 6.021437 2.390280 2.394143 7.443687 1.389276 1.390466 0.000000 5.969134 7.680280 9.294740 4.389577 2.093053 5.397475 1.321384 1.362611 3.500726 5.705775 4.349725 5.643515 6.872097 4.739173 5.960685 7.302930 5.317639 2.100571 6.285897 6.715716 6.603501 7.252923 7.634470 7.860749 0.000000 4.100753 7.863628 5.666299 3.714459 2.086200 2.642980 3.190595 4.030050 1.088596 4.946938 2.156765 5.167786 5.963217 5.141550 2.483938 6.641748 5.897139 2.848889 3.232483 2.736071 6.590462 4.000287 3.607796 4.139693 4.104243 0.000000 5.401132 8.690517 7.244189 2.962904 2.068178 3.211151 2.520590 4.233476 1.089770 4.630924 2.166427 5.273808 6.324107 5.302579 3.670640 7.237145 6.347196 3.353812 4.713690 3.804079 7.224910 5.637465 4.894956 5.695781 3.776003 1.766844 0.000000 4.750420 6.512318 8.446665 2.420198 5.143027 2.788142 5.918803 6.351882 4.506611 1.088985 3.009555 2.155360 2.612551 3.422956 4.070482 3.996754 4.570492 5.447630 4.867928 4.914416 4.777154 6.170732 6.203668 6.723821 6.547541 5.122001 4.896858 0.000000 5.665239 6.536270 9.894674 2.335451 5.219643 4.001723 5.659607 6.038053 4.993745 1.093865 3.726116 2.159374 3.093812 3.007328 5.387150 4.334947 4.275010 5.463514 6.107699 6.319903 4.792645 7.481455 7.654446 8.143228 6.098256 5.846477 5.290988 1.763089 0.000000 4.148359 4.872876 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6.411579 7.030367 6.203316 6.822681 4.733129 4.953272 0.000000 5.620782 9.938785 2.878225 6.847543 6.337074 4.588577 7.428780 8.106514 5.120068 7.427292 5.213945 7.691889 7.811582 8.210128 3.413428 8.423808 8.786320 6.840483 3.863747 2.150224 8.873217 3.405725 1.082138 2.154698 8.352937 4.265842 5.368644 6.958800 8.429634 7.660711 8.377596 8.740601 9.355208 6.420441 2.478292 4.302390 0.000000 6.991599 8.360484 10.313644 5.171339 3.133282 6.427609 2.099693 2.153890 4.489254 6.487102 5.338001 6.453800 7.718923 5.480754 7.030538 8.126369 6.014409 3.141921 7.361212 7.756638 7.353413 8.314128 8.672264 8.911713 1.078662 5.113061 4.618133 7.383274 6.744925 8.538069 4.492202 9.173731 5.589575 4.171040 7.796860 8.755785 9.357856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896985 0.1284321 0.0992298 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= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.20D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 665 665 665 668 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79750277882 -2653.79750277903 -0.000000000215 -2653.79750278 2 2.646227263258e+03 -1.179772222160e+04 3.729063479492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11696 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. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.29D+02 6.66D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.17D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 7.20D-01 7.38D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.62D-03 6.38D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.67D-05 2.75D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 3.82D-08 1.31D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 7.05D-11 4.45D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.04D-13 2.83D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.70D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 406.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.935 23.611 425.461 21.778 -48.286 363.430 448.475 22.834 471.411 29.342 -57.498 401.364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119215.100S Thu Sep 2 11:46:28 2021 1.11183372e+00 -9.28679159e-01 2.05251574e+00 4.29935132e+02 2.36108073e+01 4.25460761e+02 2.17784999e+01 -4.82864370e+01 3.63429930e+02 -5.2093 -2.5095 0.0020 0.0027 0.0030 9.4127 18.5545 28.3489 35.4096 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 18.0854 28.3003 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0.000008441 0.000000221 -0.000004202 0.000001739 0.000008950 -0.000007952 0.000003387 0.000008384 0.000008393 0.000013363 -0.000004969 0.000002163 -0.000006684 -0.000004124 0.000005392 -0.000001533 0.000005242 0.000001611 -0.000006990 -0.000001641 -0.000004448 0.000000843 0.000005137 -0.000003914 -0.000001013 0.000004492 -0.000004190 -0.000003226 -0.000001129 -0.000004781 -0.000005576 -0.000001449 0.000000465 0.000002823 -0.000007652 -0.000002027 -0.000008275 -0.000003214 0.000008236 -0.000004684 0.000000393 -0.000001455 0.000002496 0.000004441 0.000001108 -0.000002548 -0.000001446 0.000001703 0.000001566 -0.000006783 0.000003794 0.000001047 -0.000002488 -0.000001968 -0.000003730 -0.000011407 -0.000001162 0.000000516 0.000000703 -0.000000655 0.000001722 -0.000003080 -0.000000439 -0.000000980 0.000001134 -0.000003599 0.000005721 0.000005079 0.000000090 0.000002653 0.000002603 -0.000004564 0.000006291 -0.000000225 0.000000316 -0.000001512 0.000000054 0.000000440 -0.000001708 0.000002274 -0.000002499 -0.000001217 0.000000477 0.000000078 0.000002776 -0.000002639 0.000001214 -0.000003773 -0.000001384 0.000002096 0.000000765 -0.000002018 0.000002808 0.000001603 0.000000618 0.000001040 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 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.6807539231 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 -0.0521285640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.355307 0.000000 5.424212 9.449045 0.000000 4.931430 7.079742 8.509318 0.000000 4.519922 7.253359 7.483359 3.144554 0.000000 3.021004 6.508730 5.961947 2.666780 3.464252 0.000000 5.821781 8.131874 8.708286 3.629776 1.361636 4.644225 0.000000 4.972818 6.502537 8.678116 4.536698 2.191475 5.057349 2.261898 0.000000 4.344315 7.685735 6.656937 2.758925 1.459499 2.492817 2.470667 3.609330 0.000000 4.648863 6.065883 8.809137 1.836937 4.543691 2.943677 5.207956 5.518039 4.194935 0.000000 3.752105 6.906924 6.766766 1.776514 2.459132 1.272554 3.487420 4.249879 1.525481 2.814592 0.000000 3.747454 4.554006 8.582255 2.834333 4.631053 3.187025 5.440383 5.113621 4.565885 1.512500 3.294001 0.000000 3.625797 4.024175 8.425962 4.050660 5.744695 3.681990 6.689454 6.189997 5.548523 2.505733 4.203705 1.397557 0.000000 3.744745 4.025475 8.885052 3.206971 4.144233 3.790238 4.836459 4.065649 4.519012 2.552091 3.616678 1.397527 2.404031 0.000000 2.736779 6.862015 4.557366 3.997575 3.936621 1.406888 5.229236 5.502379 2.908527 4.313200 2.343382 4.336151 4.575589 4.806241 0.000000 3.517528 2.732427 8.580922 5.191700 6.350170 4.594862 7.329749 6.406857 6.344851 3.800337 5.163753 2.430719 1.392668 2.789071 5.227798 0.000000 3.627759 2.732896 9.023222 4.554086 4.925989 4.673450 5.665425 4.358404 5.449370 3.829997 4.685396 2.428678 2.785899 1.392342 5.421342 2.425547 0.000000 3.895565 6.204855 7.492599 3.783031 1.345127 3.813130 2.212320 1.326266 2.520508 4.758879 3.107948 4.407949 5.408520 3.618907 4.178972 5.733398 4.060393 0.000000 1.757170 6.091802 4.013209 4.945725 4.448675 2.447954 5.808338 5.547142 3.786903 5.016054 3.363084 4.608947 4.604712 4.882365 1.402090 4.879390 5.131879 4.275198 0.000000 4.025927 8.235961 4.021086 4.770985 4.630612 2.440902 5.808497 6.440806 3.365003 5.301990 3.132551 5.578547 5.821879 6.120026 1.401091 6.549166 6.806946 5.130066 2.400556 0.000000 3.500468 1.769573 8.865671 5.374027 5.974573 5.003313 6.863856 5.584042 6.279247 4.296497 5.344034 2.784598 2.394107 2.396174 5.597284 1.389716 1.390355 5.126035 5.117507 6.988370 0.000000 2.713785 6.891563 2.722875 6.271397 5.455034 3.726351 6.792521 6.485753 4.787663 6.388175 4.610301 5.965815 5.838483 6.201447 2.439776 5.959415 6.305581 5.258751 1.391044 2.788253 6.177426 0.000000 4.538661 8.859859 2.732535 6.131370 5.607358 3.718131 6.794642 7.274440 4.458429 6.614208 4.441486 6.747680 6.845180 7.224362 2.434709 7.398831 7.742245 5.982892 2.781609 1.389806 7.810644 2.425518 0.000000 4.003165 8.250477 1.764347 6.755273 5.949857 4.197885 7.220929 7.278256 5.050251 7.059495 5.025889 6.892514 6.834202 7.240186 2.793027 7.127930 7.508854 6.021437 2.390280 2.394143 7.443687 1.389276 1.390466 0.000000 5.969134 7.680280 9.294740 4.389577 2.093053 5.397475 1.321384 1.362611 3.500726 5.705775 4.349725 5.643515 6.872097 4.739173 5.960685 7.302930 5.317639 2.100571 6.285897 6.715716 6.603501 7.252923 7.634470 7.860749 0.000000 4.100753 7.863628 5.666299 3.714459 2.086200 2.642980 3.190595 4.030050 1.088596 4.946938 2.156765 5.167786 5.963217 5.141550 2.483938 6.641748 5.897139 2.848889 3.232483 2.736071 6.590462 4.000287 3.607796 4.139693 4.104243 0.000000 5.401132 8.690517 7.244189 2.962904 2.068178 3.211151 2.520590 4.233476 1.089770 4.630924 2.166427 5.273808 6.324107 5.302579 3.670640 7.237145 6.347196 3.353812 4.713690 3.804079 7.224910 5.637465 4.894956 5.695781 3.776003 1.766844 0.000000 4.750420 6.512318 8.446665 2.420198 5.143027 2.788142 5.918803 6.351882 4.506611 1.088985 3.009555 2.155360 2.612551 3.422956 4.070482 3.996754 4.570492 5.447630 4.867928 4.914416 4.777154 6.170732 6.203668 6.723821 6.547541 5.122001 4.896858 0.000000 5.665239 6.536270 9.894674 2.335451 5.219643 4.001723 5.659607 6.038053 4.993745 1.093865 3.726116 2.159374 3.093812 3.007328 5.387150 4.334947 4.275010 5.463514 6.107699 6.319903 4.792645 7.481455 7.654446 8.143228 6.098256 5.846477 5.290988 1.763089 0.000000 4.148359 4.872876 8.415741 4.352231 6.367404 3.801967 7.338084 7.070553 5.944427 2.692214 4.489277 2.152356 1.084494 3.389589 4.659522 2.140939 3.870260 6.192990 4.820916 5.752465 3.374793 5.988338 6.763606 6.847961 7.666980 6.320376 6.634759 2.360303 3.234586 0.000000 4.333611 4.868438 9.223444 2.840848 3.511883 3.994397 3.970872 3.332561 4.110572 2.776811 3.466685 2.156402 3.391532 1.083105 5.062720 3.872051 2.135686 3.087263 5.289502 6.287018 3.372800 6.610402 7.439823 7.560017 3.820393 4.870550 4.785212 3.789227 3.092794 4.293330 0.000000 3.981503 2.872260 8.694427 6.132612 7.310260 5.279594 8.344910 7.395819 7.216828 4.661059 6.007115 3.411915 2.155631 3.871585 5.751995 1.082554 3.405669 6.683927 5.281857 7.007114 2.153316 6.200418 7.733238 7.364731 8.334043 7.421490 8.119206 4.672137 5.177176 2.470965 4.954519 0.000000 4.156717 2.873241 9.458744 5.157893 5.000472 5.402863 5.597192 3.954180 5.778880 4.703870 5.268615 3.409364 3.868453 2.153725 6.064319 3.405783 1.082597 3.957374 5.693737 7.432903 2.154182 6.783953 8.311212 8.011326 5.006938 6.210580 6.672841 5.526597 5.087172 4.952755 2.461579 4.298826 0.000000 2.883480 5.458930 6.778129 4.057767 2.132498 3.453930 3.239016 2.153889 2.839320 4.694478 3.114441 4.106295 4.877971 3.392367 3.628233 5.052599 3.611238 1.078505 3.439308 4.721061 4.468424 4.404772 5.475335 5.324206 3.158236 2.907022 3.851590 5.274238 5.525156 5.664663 3.188411 5.923834 3.603811 0.000000 4.878145 8.934549 4.879473 4.521955 4.727814 2.652099 5.749002 6.736192 3.312458 5.224009 3.084559 5.787131 6.158760 6.415945 2.142016 7.061478 7.278991 5.470911 3.380216 1.083484 7.555412 3.871716 2.147131 3.379805 6.804581 2.889256 3.450167 4.781659 6.149044 6.011055 6.480953 7.572907 7.932300 5.248633 0.000000 2.844998 6.613489 2.868659 7.063365 6.090635 4.596126 7.419115 6.810134 5.617366 7.062625 5.462563 6.439555 6.190465 6.555199 3.416707 6.067061 6.428902 5.681669 2.150459 3.869820 6.177058 1.081588 3.407772 2.156887 7.719844 4.842343 6.528967 6.902412 8.144326 6.411579 7.030367 6.203316 6.822681 4.733129 4.953272 0.000000 5.620782 9.938785 2.878225 6.847543 6.337074 4.588577 7.428780 8.106514 5.120068 7.427292 5.213945 7.691889 7.811582 8.210128 3.413428 8.423808 8.786320 6.840483 3.863747 2.150224 8.873217 3.405725 1.082138 2.154698 8.352937 4.265842 5.368644 6.958800 8.429634 7.660711 8.377596 8.740601 9.355208 6.420441 2.478292 4.302390 0.000000 6.991599 8.360484 10.313644 5.171339 3.133282 6.427609 2.099693 2.153890 4.489254 6.487102 5.338001 6.453800 7.718923 5.480754 7.030538 8.126369 6.014409 3.141921 7.361212 7.756638 7.353413 8.314128 8.672264 8.911713 1.078662 5.113061 4.618133 7.383274 6.744925 8.538069 4.492202 9.173731 5.589575 4.171040 7.796860 8.755785 9.357856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896985 0.1284321 0.0992298 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= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.20D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79750277865 -2653.79750277861 0.000000000040 -2653.79750278 2 2.646227263150e+03 -1.179772222035e+04 3.729063478354e+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. PT2151.300S Thu Sep 2 11:50:00 2021 GINC-DEPAZ10 PAULAPLA 02-Sep-2021 0 Wavefunction imibenconazole_trans CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7975028 RMSD=3.165e-10 Dipole=0.6890397,0.505845,-2.3623685 Quadrupole=4.0767802,-5.1814436,1.1046634,-1.8629006,2.5250541,-4.9028602 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4462023936 -1.5820237033 0.4712345971 0 -4.2406157484 -1.3814516007 2.5998248336 0 3.7114089782 -4.4885018982 -1.4493727501 0 -0.3055569763 3.0118189357 -1.3164533055 0 1.7683338834 2.3294371263 0.9466314283 0 0.3749234798 0.4498663795 -1.6081014679 0 2.0749686581 3.5893526643 1.3621331759 0 0.9957303772 2.4537257506 2.9936290338 0 2.0379751453 1.8706737683 -0.4124005208 0 -1.9442163229 2.2616982764 -1.6720538404 0 0.7386348998 1.5833149846 -1.1582092324 0 -2.4975117989 1.3723959862 -0.5808792454 0 -3.2406109575 0.2453400072 -0.9424236437 0 -2.3159853908 1.6480634876 0.7771111652 0 1.2018789219 -0.6849893351 -1.5210293395 0 -3.7922331644 -0.5945278491 0.0218676801 0 -2.84815163 0.8136727356 1.7565030068 0 1.115808976 1.6769813254 1.9253446768 0 0.9052873919 -1.7356119512 -0.6412100036 0 2.2936556282 -0.8437356404 -2.3846716445 0 -3.5794918744 -0.301611012 1.3636018968 0 1.66761331 -2.8986691633 -0.6071247125 0 3.0658237879 -1.9992382715 -2.3732414317 0 2.7416581254 -3.0148921707 -1.4806274112 0 1.5971473 3.6092582364 2.593939371 0 2.6503574742 0.9717053491 -0.3689777132 0 2.6079146154 2.6512426941 -0.9158686468 0 -1.8891959655 1.725442249 -2.6182518147 0 -2.5821975085 3.1375292639 -1.8218587796 0 -3.3817909943 0.0079067042 -1.9911474523 0 -1.7361784919 2.5092316276 1.0858672291 0 -4.3567830988 -1.4713340881 -0.2686771747 0 -2.6872599182 1.026918841 2.8056243488 0 0.7594971373 0.6647512807 1.8176186072 0 2.5310225369 -0.0408265032 -3.0723716999 0 1.4249404344 -3.690639667 0.0883790619 0 3.906529885 -2.102199169 -3.0467658285 0 1.6879539042 4.4803444892 3.2236012323 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.6807539231 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 -0.0521285640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.355307 0.000000 5.424212 9.449045 0.000000 4.931430 7.079742 8.509318 0.000000 4.519922 7.253359 7.483359 3.144554 0.000000 3.021004 6.508730 5.961947 2.666780 3.464252 0.000000 5.821781 8.131874 8.708286 3.629776 1.361636 4.644225 0.000000 4.972818 6.502537 8.678116 4.536698 2.191475 5.057349 2.261898 0.000000 4.344315 7.685735 6.656937 2.758925 1.459499 2.492817 2.470667 3.609330 0.000000 4.648863 6.065883 8.809137 1.836937 4.543691 2.943677 5.207956 5.518039 4.194935 0.000000 3.752105 6.906924 6.766766 1.776514 2.459132 1.272554 3.487420 4.249879 1.525481 2.814592 0.000000 3.747454 4.554006 8.582255 2.834333 4.631053 3.187025 5.440383 5.113621 4.565885 1.512500 3.294001 0.000000 3.625797 4.024175 8.425962 4.050660 5.744695 3.681990 6.689454 6.189997 5.548523 2.505733 4.203705 1.397557 0.000000 3.744745 4.025475 8.885052 3.206971 4.144233 3.790238 4.836459 4.065649 4.519012 2.552091 3.616678 1.397527 2.404031 0.000000 2.736779 6.862015 4.557366 3.997575 3.936621 1.406888 5.229236 5.502379 2.908527 4.313200 2.343382 4.336151 4.575589 4.806241 0.000000 3.517528 2.732427 8.580922 5.191700 6.350170 4.594862 7.329749 6.406857 6.344851 3.800337 5.163753 2.430719 1.392668 2.789071 5.227798 0.000000 3.627759 2.732896 9.023222 4.554086 4.925989 4.673450 5.665425 4.358404 5.449370 3.829997 4.685396 2.428678 2.785899 1.392342 5.421342 2.425547 0.000000 3.895565 6.204855 7.492599 3.783031 1.345127 3.813130 2.212320 1.326266 2.520508 4.758879 3.107948 4.407949 5.408520 3.618907 4.178972 5.733398 4.060393 0.000000 1.757170 6.091802 4.013209 4.945725 4.448675 2.447954 5.808338 5.547142 3.786903 5.016054 3.363084 4.608947 4.604712 4.882365 1.402090 4.879390 5.131879 4.275198 0.000000 4.025927 8.235961 4.021086 4.770985 4.630612 2.440902 5.808497 6.440806 3.365003 5.301990 3.132551 5.578547 5.821879 6.120026 1.401091 6.549166 6.806946 5.130066 2.400556 0.000000 3.500468 1.769573 8.865671 5.374027 5.974573 5.003313 6.863856 5.584042 6.279247 4.296497 5.344034 2.784598 2.394107 2.396174 5.597284 1.389716 1.390355 5.126035 5.117507 6.988370 0.000000 2.713785 6.891563 2.722875 6.271397 5.455034 3.726351 6.792521 6.485753 4.787663 6.388175 4.610301 5.965815 5.838483 6.201447 2.439776 5.959415 6.305581 5.258751 1.391044 2.788253 6.177426 0.000000 4.538661 8.859859 2.732535 6.131370 5.607358 3.718131 6.794642 7.274440 4.458429 6.614208 4.441486 6.747680 6.845180 7.224362 2.434709 7.398831 7.742245 5.982892 2.781609 1.389806 7.810644 2.425518 0.000000 4.003165 8.250477 1.764347 6.755273 5.949857 4.197885 7.220929 7.278256 5.050251 7.059495 5.025889 6.892514 6.834202 7.240186 2.793027 7.127930 7.508854 6.021437 2.390280 2.394143 7.443687 1.389276 1.390466 0.000000 5.969134 7.680280 9.294740 4.389577 2.093053 5.397475 1.321384 1.362611 3.500726 5.705775 4.349725 5.643515 6.872097 4.739173 5.960685 7.302930 5.317639 2.100571 6.285897 6.715716 6.603501 7.252923 7.634470 7.860749 0.000000 4.100753 7.863628 5.666299 3.714459 2.086200 2.642980 3.190595 4.030050 1.088596 4.946938 2.156765 5.167786 5.963217 5.141550 2.483938 6.641748 5.897139 2.848889 3.232483 2.736071 6.590462 4.000287 3.607796 4.139693 4.104243 0.000000 5.401132 8.690517 7.244189 2.962904 2.068178 3.211151 2.520590 4.233476 1.089770 4.630924 2.166427 5.273808 6.324107 5.302579 3.670640 7.237145 6.347196 3.353812 4.713690 3.804079 7.224910 5.637465 4.894956 5.695781 3.776003 1.766844 0.000000 4.750420 6.512318 8.446665 2.420198 5.143027 2.788142 5.918803 6.351882 4.506611 1.088985 3.009555 2.155360 2.612551 3.422956 4.070482 3.996754 4.570492 5.447630 4.867928 4.914416 4.777154 6.170732 6.203668 6.723821 6.547541 5.122001 4.896858 0.000000 5.665239 6.536270 9.894674 2.335451 5.219643 4.001723 5.659607 6.038053 4.993745 1.093865 3.726116 2.159374 3.093812 3.007328 5.387150 4.334947 4.275010 5.463514 6.107699 6.319903 4.792645 7.481455 7.654446 8.143228 6.098256 5.846477 5.290988 1.763089 0.000000 4.148359 4.872876 8.415741 4.352231 6.367404 3.801967 7.338084 7.070553 5.944427 2.692214 4.489277 2.152356 1.084494 3.389589 4.659522 2.140939 3.870260 6.192990 4.820916 5.752465 3.374793 5.988338 6.763606 6.847961 7.666980 6.320376 6.634759 2.360303 3.234586 0.000000 4.333611 4.868438 9.223444 2.840848 3.511883 3.994397 3.970872 3.332561 4.110572 2.776811 3.466685 2.156402 3.391532 1.083105 5.062720 3.872051 2.135686 3.087263 5.289502 6.287018 3.372800 6.610402 7.439823 7.560017 3.820393 4.870550 4.785212 3.789227 3.092794 4.293330 0.000000 3.981503 2.872260 8.694427 6.132612 7.310260 5.279594 8.344910 7.395819 7.216828 4.661059 6.007115 3.411915 2.155631 3.871585 5.751995 1.082554 3.405669 6.683927 5.281857 7.007114 2.153316 6.200418 7.733238 7.364731 8.334043 7.421490 8.119206 4.672137 5.177176 2.470965 4.954519 0.000000 4.156717 2.873241 9.458744 5.157893 5.000472 5.402863 5.597192 3.954180 5.778880 4.703870 5.268615 3.409364 3.868453 2.153725 6.064319 3.405783 1.082597 3.957374 5.693737 7.432903 2.154182 6.783953 8.311212 8.011326 5.006938 6.210580 6.672841 5.526597 5.087172 4.952755 2.461579 4.298826 0.000000 2.883480 5.458930 6.778129 4.057767 2.132498 3.453930 3.239016 2.153889 2.839320 4.694478 3.114441 4.106295 4.877971 3.392367 3.628233 5.052599 3.611238 1.078505 3.439308 4.721061 4.468424 4.404772 5.475335 5.324206 3.158236 2.907022 3.851590 5.274238 5.525156 5.664663 3.188411 5.923834 3.603811 0.000000 4.878145 8.934549 4.879473 4.521955 4.727814 2.652099 5.749002 6.736192 3.312458 5.224009 3.084559 5.787131 6.158760 6.415945 2.142016 7.061478 7.278991 5.470911 3.380216 1.083484 7.555412 3.871716 2.147131 3.379805 6.804581 2.889256 3.450167 4.781659 6.149044 6.011055 6.480953 7.572907 7.932300 5.248633 0.000000 2.844998 6.613489 2.868659 7.063365 6.090635 4.596126 7.419115 6.810134 5.617366 7.062625 5.462563 6.439555 6.190465 6.555199 3.416707 6.067061 6.428902 5.681669 2.150459 3.869820 6.177058 1.081588 3.407772 2.156887 7.719844 4.842343 6.528967 6.902412 8.144326 6.411579 7.030367 6.203316 6.822681 4.733129 4.953272 0.000000 5.620782 9.938785 2.878225 6.847543 6.337074 4.588577 7.428780 8.106514 5.120068 7.427292 5.213945 7.691889 7.811582 8.210128 3.413428 8.423808 8.786320 6.840483 3.863747 2.150224 8.873217 3.405725 1.082138 2.154698 8.352937 4.265842 5.368644 6.958800 8.429634 7.660711 8.377596 8.740601 9.355208 6.420441 2.478292 4.302390 0.000000 6.991599 8.360484 10.313644 5.171339 3.133282 6.427609 2.099693 2.153890 4.489254 6.487102 5.338001 6.453800 7.718923 5.480754 7.030538 8.126369 6.014409 3.141921 7.361212 7.756638 7.353413 8.314128 8.672264 8.911713 1.078662 5.113061 4.618133 7.383274 6.744925 8.538069 4.492202 9.173731 5.589575 4.171040 7.796860 8.755785 9.357856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896985 0.1284321 0.0992298 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= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.20D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79750277864 -2653.79750278 1 2.646227263111e+03 -1.179772222060e+04 3.729063478641e+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 4.1189 301.01 0.0548 0.000 105 106 0.67391 -2653.64613580 2 Singlet-A 4.6779 265.04 0.0911 0.000 102 106 0.19191 102 110 0.11653 104 106 -0.16499 105 107 0.60257 3 Singlet-A 4.7147 262.97 0.0323 0.000 103 106 0.13202 104 106 0.64117 105 107 0.13474 4 Singlet-A 4.8720 254.48 0.1296 0.000 103 106 0.63809 104 106 -0.15080 104 109 -0.14337 105 110 0.14116 5 Singlet-A 4.9768 249.12 0.0185 0.000 102 106 -0.16621 104 106 -0.13778 104 109 0.18698 104 110 -0.10933 105 108 0.56664 105 109 0.14963 6 Singlet-A 5.1181 242.24 0.0274 0.000 102 106 -0.26252 103 108 -0.10599 105 107 0.11038 105 108 -0.31245 105 109 0.49925 7 Singlet-A 5.1639 240.10 0.0267 0.000 101 106 -0.15748 101 109 0.10544 102 108 0.12653 103 106 -0.16288 104 107 -0.11434 104 108 -0.22462 104 109 -0.28920 104 110 0.15127 105 108 0.12758 105 109 0.33156 105 110 0.25216 8 Singlet-A 5.1935 238.73 0.0202 0.000 102 106 0.51116 104 107 -0.11757 105 107 -0.12722 105 109 0.30194 105 110 -0.26287 9 Singlet-A 5.2371 236.74 0.0161 0.000 101 106 -0.15843 103 107 0.19509 103 108 0.10815 104 107 0.47661 104 109 -0.14339 104 110 0.10083 105 107 0.16628 105 108 0.13704 105 110 -0.27140 10 Singlet-A 5.3094 233.52 0.1299 0.000 102 106 0.22337 102 107 -0.12217 103 107 0.27623 103 108 -0.31097 104 107 0.25093 105 110 0.37758 105 112 0.11155 PT54996.400S Thu Sep 2 13:17:49 2021 GINC-DEPAZ10 PAULAPLA 02-Sep-2021 0 Electronic spectrum imibenconazole_trans CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7975028 RMSD=4.579e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4462023936 -1.5820237033 0.4712345971 0 -4.2406157484 -1.3814516007 2.5998248336 0 3.7114089782 -4.4885018982 -1.4493727501 0 -0.3055569763 3.0118189357 -1.3164533055 0 1.7683338834 2.3294371263 0.9466314283 0 0.3749234798 0.4498663795 -1.6081014679 0 2.0749686581 3.5893526643 1.3621331759 0 0.9957303772 2.4537257506 2.9936290338 0 2.0379751453 1.8706737683 -0.4124005208 0 -1.9442163229 2.2616982764 -1.6720538404 0 0.7386348998 1.5833149846 -1.1582092324 0 -2.4975117989 1.3723959862 -0.5808792454 0 -3.2406109575 0.2453400072 -0.9424236437 0 -2.3159853908 1.6480634876 0.7771111652 0 1.2018789219 -0.6849893351 -1.5210293395 0 -3.7922331644 -0.5945278491 0.0218676801 0 -2.84815163 0.8136727356 1.7565030068 0 1.115808976 1.6769813254 1.9253446768 0 0.9052873919 -1.7356119512 -0.6412100036 0 2.2936556282 -0.8437356404 -2.3846716445 0 -3.5794918744 -0.301611012 1.3636018968 0 1.66761331 -2.8986691633 -0.6071247125 0 3.0658237879 -1.9992382715 -2.3732414317 0 2.7416581254 -3.0148921707 -1.4806274112 0 1.5971473 3.6092582364 2.593939371 0 2.6503574742 0.9717053491 -0.3689777132 0 2.6079146154 2.6512426941 -0.9158686468 0 -1.8891959655 1.725442249 -2.6182518147 0 -2.5821975085 3.1375292639 -1.8218587796 0 -3.3817909943 0.0079067042 -1.9911474523 0 -1.7361784919 2.5092316276 1.0858672291 0 -4.3567830988 -1.4713340881 -0.2686771747 0 -2.6872599182 1.026918841 2.8056243488 0 0.7594971373 0.6647512807 1.8176186072 0 2.5310225369 -0.0408265032 -3.0723716999 0 1.4249404344 -3.690639667 0.0883790619 0 3.906529885 -2.102199169 -3.0467658285 0 1.6879539042 4.4803444892 3.2236012323 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2768.6807539231 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 -0.0521285640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.355307 0.000000 5.424212 9.449045 0.000000 4.931430 7.079742 8.509318 0.000000 4.519922 7.253359 7.483359 3.144554 0.000000 3.021004 6.508730 5.961947 2.666780 3.464252 0.000000 5.821781 8.131874 8.708286 3.629776 1.361636 4.644225 0.000000 4.972818 6.502537 8.678116 4.536698 2.191475 5.057349 2.261898 0.000000 4.344315 7.685735 6.656937 2.758925 1.459499 2.492817 2.470667 3.609330 0.000000 4.648863 6.065883 8.809137 1.836937 4.543691 2.943677 5.207956 5.518039 4.194935 0.000000 3.752105 6.906924 6.766766 1.776514 2.459132 1.272554 3.487420 4.249879 1.525481 2.814592 0.000000 3.747454 4.554006 8.582255 2.834333 4.631053 3.187025 5.440383 5.113621 4.565885 1.512500 3.294001 0.000000 3.625797 4.024175 8.425962 4.050660 5.744695 3.681990 6.689454 6.189997 5.548523 2.505733 4.203705 1.397557 0.000000 3.744745 4.025475 8.885052 3.206971 4.144233 3.790238 4.836459 4.065649 4.519012 2.552091 3.616678 1.397527 2.404031 0.000000 2.736779 6.862015 4.557366 3.997575 3.936621 1.406888 5.229236 5.502379 2.908527 4.313200 2.343382 4.336151 4.575589 4.806241 0.000000 3.517528 2.732427 8.580922 5.191700 6.350170 4.594862 7.329749 6.406857 6.344851 3.800337 5.163753 2.430719 1.392668 2.789071 5.227798 0.000000 3.627759 2.732896 9.023222 4.554086 4.925989 4.673450 5.665425 4.358404 5.449370 3.829997 4.685396 2.428678 2.785899 1.392342 5.421342 2.425547 0.000000 3.895565 6.204855 7.492599 3.783031 1.345127 3.813130 2.212320 1.326266 2.520508 4.758879 3.107948 4.407949 5.408520 3.618907 4.178972 5.733398 4.060393 0.000000 1.757170 6.091802 4.013209 4.945725 4.448675 2.447954 5.808338 5.547142 3.786903 5.016054 3.363084 4.608947 4.604712 4.882365 1.402090 4.879390 5.131879 4.275198 0.000000 4.025927 8.235961 4.021086 4.770985 4.630612 2.440902 5.808497 6.440806 3.365003 5.301990 3.132551 5.578547 5.821879 6.120026 1.401091 6.549166 6.806946 5.130066 2.400556 0.000000 3.500468 1.769573 8.865671 5.374027 5.974573 5.003313 6.863856 5.584042 6.279247 4.296497 5.344034 2.784598 2.394107 2.396174 5.597284 1.389716 1.390355 5.126035 5.117507 6.988370 0.000000 2.713785 6.891563 2.722875 6.271397 5.455034 3.726351 6.792521 6.485753 4.787663 6.388175 4.610301 5.965815 5.838483 6.201447 2.439776 5.959415 6.305581 5.258751 1.391044 2.788253 6.177426 0.000000 4.538661 8.859859 2.732535 6.131370 5.607358 3.718131 6.794642 7.274440 4.458429 6.614208 4.441486 6.747680 6.845180 7.224362 2.434709 7.398831 7.742245 5.982892 2.781609 1.389806 7.810644 2.425518 0.000000 4.003165 8.250477 1.764347 6.755273 5.949857 4.197885 7.220929 7.278256 5.050251 7.059495 5.025889 6.892514 6.834202 7.240186 2.793027 7.127930 7.508854 6.021437 2.390280 2.394143 7.443687 1.389276 1.390466 0.000000 5.969134 7.680280 9.294740 4.389577 2.093053 5.397475 1.321384 1.362611 3.500726 5.705775 4.349725 5.643515 6.872097 4.739173 5.960685 7.302930 5.317639 2.100571 6.285897 6.715716 6.603501 7.252923 7.634470 7.860749 0.000000 4.100753 7.863628 5.666299 3.714459 2.086200 2.642980 3.190595 4.030050 1.088596 4.946938 2.156765 5.167786 5.963217 5.141550 2.483938 6.641748 5.897139 2.848889 3.232483 2.736071 6.590462 4.000287 3.607796 4.139693 4.104243 0.000000 5.401132 8.690517 7.244189 2.962904 2.068178 3.211151 2.520590 4.233476 1.089770 4.630924 2.166427 5.273808 6.324107 5.302579 3.670640 7.237145 6.347196 3.353812 4.713690 3.804079 7.224910 5.637465 4.894956 5.695781 3.776003 1.766844 0.000000 4.750420 6.512318 8.446665 2.420198 5.143027 2.788142 5.918803 6.351882 4.506611 1.088985 3.009555 2.155360 2.612551 3.422956 4.070482 3.996754 4.570492 5.447630 4.867928 4.914416 4.777154 6.170732 6.203668 6.723821 6.547541 5.122001 4.896858 0.000000 5.665239 6.536270 9.894674 2.335451 5.219643 4.001723 5.659607 6.038053 4.993745 1.093865 3.726116 2.159374 3.093812 3.007328 5.387150 4.334947 4.275010 5.463514 6.107699 6.319903 4.792645 7.481455 7.654446 8.143228 6.098256 5.846477 5.290988 1.763089 0.000000 4.148359 4.872876 8.415741 4.352231 6.367404 3.801967 7.338084 7.070553 5.944427 2.692214 4.489277 2.152356 1.084494 3.389589 4.659522 2.140939 3.870260 6.192990 4.820916 5.752465 3.374793 5.988338 6.763606 6.847961 7.666980 6.320376 6.634759 2.360303 3.234586 0.000000 4.333611 4.868438 9.223444 2.840848 3.511883 3.994397 3.970872 3.332561 4.110572 2.776811 3.466685 2.156402 3.391532 1.083105 5.062720 3.872051 2.135686 3.087263 5.289502 6.287018 3.372800 6.610402 7.439823 7.560017 3.820393 4.870550 4.785212 3.789227 3.092794 4.293330 0.000000 3.981503 2.872260 8.694427 6.132612 7.310260 5.279594 8.344910 7.395819 7.216828 4.661059 6.007115 3.411915 2.155631 3.871585 5.751995 1.082554 3.405669 6.683927 5.281857 7.007114 2.153316 6.200418 7.733238 7.364731 8.334043 7.421490 8.119206 4.672137 5.177176 2.470965 4.954519 0.000000 4.156717 2.873241 9.458744 5.157893 5.000472 5.402863 5.597192 3.954180 5.778880 4.703870 5.268615 3.409364 3.868453 2.153725 6.064319 3.405783 1.082597 3.957374 5.693737 7.432903 2.154182 6.783953 8.311212 8.011326 5.006938 6.210580 6.672841 5.526597 5.087172 4.952755 2.461579 4.298826 0.000000 2.883480 5.458930 6.778129 4.057767 2.132498 3.453930 3.239016 2.153889 2.839320 4.694478 3.114441 4.106295 4.877971 3.392367 3.628233 5.052599 3.611238 1.078505 3.439308 4.721061 4.468424 4.404772 5.475335 5.324206 3.158236 2.907022 3.851590 5.274238 5.525156 5.664663 3.188411 5.923834 3.603811 0.000000 4.878145 8.934549 4.879473 4.521955 4.727814 2.652099 5.749002 6.736192 3.312458 5.224009 3.084559 5.787131 6.158760 6.415945 2.142016 7.061478 7.278991 5.470911 3.380216 1.083484 7.555412 3.871716 2.147131 3.379805 6.804581 2.889256 3.450167 4.781659 6.149044 6.011055 6.480953 7.572907 7.932300 5.248633 0.000000 2.844998 6.613489 2.868659 7.063365 6.090635 4.596126 7.419115 6.810134 5.617366 7.062625 5.462563 6.439555 6.190465 6.555199 3.416707 6.067061 6.428902 5.681669 2.150459 3.869820 6.177058 1.081588 3.407772 2.156887 7.719844 4.842343 6.528967 6.902412 8.144326 6.411579 7.030367 6.203316 6.822681 4.733129 4.953272 0.000000 5.620782 9.938785 2.878225 6.847543 6.337074 4.588577 7.428780 8.106514 5.120068 7.427292 5.213945 7.691889 7.811582 8.210128 3.413428 8.423808 8.786320 6.840483 3.863747 2.150224 8.873217 3.405725 1.082138 2.154698 8.352937 4.265842 5.368644 6.958800 8.429634 7.660711 8.377596 8.740601 9.355208 6.420441 2.478292 4.302390 0.000000 6.991599 8.360484 10.313644 5.171339 3.133282 6.427609 2.099693 2.153890 4.489254 6.487102 5.338001 6.453800 7.718923 5.480754 7.030538 8.126369 6.014409 3.141921 7.361212 7.756638 7.353413 8.314128 8.672264 8.911713 1.078662 5.113061 4.618133 7.383274 6.744925 8.538069 4.492202 9.173731 5.589575 4.171040 7.796860 8.755785 9.357856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896985 0.1284321 0.0992298 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= 1.22D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.99D-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= 1240 1230 1231 1240 1240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80141899385 -2653.87961808172 -0.078199087876 -2653.87950331816 0.000114763568 -2653.88016621543 -0.000662897277 -2653.88022012500 -0.000053909571 -2653.88022499397 -0.000004868965 -2653.88022627994 -0.000001285972 -2653.88022631773 -0.000000037788 -2653.88022632988 -0.000000012149 -2653.88022632990 -0.000000000021 -2653.88022632976 0.000000000136 -2653.88022633018 -0.000000000413 -2653.88022633 12 2.645854182488e+03 -1.179791487921e+04 3.729546494320e+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. PT51213.100S Thu Sep 2 14:39:51 2021 GINC-DEPAZ10 PAULAPLA 02-Sep-2021 0 Single Point imibenconazole_trans CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8802263 RMSD=4.547e-09 Dipole=0.6324537,0.5522721,-2.3468529 Quadrupole=4.0453483,-5.1473016,1.1019533,-1.7431296,2.6795704,-4.8419192 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.4462023936 -1.5820237033 0.4712345971 0 -4.2406157484 -1.3814516007 2.5998248336 0 3.7114089782 -4.4885018982 -1.4493727501 0 -0.3055569763 3.0118189357 -1.3164533055 0 1.7683338834 2.3294371263 0.9466314283 0 0.3749234798 0.4498663795 -1.6081014679 0 2.0749686581 3.5893526643 1.3621331759 0 0.9957303772 2.4537257506 2.9936290338 0 2.0379751453 1.8706737683 -0.4124005208 0 -1.9442163229 2.2616982764 -1.6720538404 0 0.7386348998 1.5833149846 -1.1582092324 0 -2.4975117989 1.3723959862 -0.5808792454 0 -3.2406109575 0.2453400072 -0.9424236437 0 -2.3159853908 1.6480634876 0.7771111652 0 1.2018789219 -0.6849893351 -1.5210293395 0 -3.7922331644 -0.5945278491 0.0218676801 0 -2.84815163 0.8136727356 1.7565030068 0 1.115808976 1.6769813254 1.9253446768 0 0.9052873919 -1.7356119512 -0.6412100036 0 2.2936556282 -0.8437356404 -2.3846716445 0 -3.5794918744 -0.301611012 1.3636018968 0 1.66761331 -2.8986691633 -0.6071247125 0 3.0658237879 -1.9992382715 -2.3732414317 0 2.7416581254 -3.0148921707 -1.4806274112 0 1.5971473 3.6092582364 2.593939371 0 2.6503574742 0.9717053491 -0.3689777132 0 2.6079146154 2.6512426941 -0.9158686468 0 -1.8891959655 1.725442249 -2.6182518147 0 -2.5821975085 3.1375292639 -1.8218587796 0 -3.3817909943 0.0079067042 -1.9911474523 0 -1.7361784919 2.5092316276 1.0858672291 0 -4.3567830988 -1.4713340881 -0.2686771747 0 -2.6872599182 1.026918841 2.8056243488 0 0.7594971373 0.6647512807 1.8176186072 0 2.5310225369 -0.0408265032 -3.0723716999 0 1.4249404344 -3.690639667 0.0883790619 0 3.906529885 -2.102199169 -3.0467658285 0 1.6879539042 4.4803444892 3.2236012323