Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization tetraconazole CONF304 water EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614419/Gau-24361.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614419/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF304/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF304 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7348 1.7291 1.3594 1.3545 1.3514 1.3521 1.4362 1.3353 1.3336 1.4442 1.3314 1.3081 1.3113 1.3445 1.5278 1.5238 1.507 1.092 1.0901 1.0887 1.0906 1.0905 1.3932 1.392 1.3857 1.3841 1.0808 1.528 1.3835 1.0809 1.3832 1.0807 1.0785 1.0896 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8249 121.6663 109.7432 128.4377 102.256 101.808 110.5295 114.1469 106.4911 110.8777 105.1183 109.1794 111.7506 109.0824 107.2645 108.7057 113.0396 106.8256 109.7909 107.3912 111.9393 110.3421 109.9085 107.4121 121.8212 121.47 116.6055 120.3865 117.0089 122.5983 122.3832 120.1142 117.5002 105.1578 111.7425 108.2633 112.6184 109.8468 109.0794 118.5331 120.5488 120.918 118.8553 120.1392 121.0051 110.6287 122.9717 126.3926 119.162 119.817 121.0209 107.7118 108.9873 109.6631 108.6404 109.622 112.1091 115.5596 121.3993 123.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -121.4549 118.5549 0.8952 -64.687 53.42 175.6474 -176.4974 -0.6327 55.5357 -64.6886 179.9547 -119.4934 120.2824 4.9257 0.6965 179.7973 176.2024 -4.6968 0.3921 -179.8213 -0.4167 -179.4795 0.0041 -179.7787 -179.8489 -59.4043 59.0261 54.3546 174.7992 -66.7705 -66.1889 54.2556 172.686 -68.208 49.9689 168.2438 59.4063 177.5832 -64.1419 177.2631 -64.56 53.7149 -148.9968 34.8236 85.3898 -90.7898 -29.9645 153.856 2.0313 -177.0271 178.3872 -0.6713 177.0689 -2.347 0.6993 -178.7166 -178.7954 1.0933 0.2929 -179.8183 -0.3504 179.8927 179.08 -0.677 177.4117 60.3074 -60.9958 63.0905 -54.0138 -175.317 -60.7918 -177.8961 60.8006 179.9366 0.092 0.0483 -179.7963 -179.9078 -0.0642 -0.153 179.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2419.8861439188 34 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= 588 RedAO= T EigKep= 1.02D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.78D-07 NBFU= 586 Berny optimization. local minimum Step number 33 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00039 0.00260 0.00383 0.00577 0.00876 0.01395 0.01649 0.01853 0.01893 0.02265 0.02279 0.02292 0.02302 0.02320 0.02333 0.02483 0.02584 0.02666 0.03559 0.04323 0.04752 0.05055 0.05408 0.05818 0.05904 0.05951 0.06045 0.07295 0.08019 0.08330 0.09538 0.09835 0.11921 0.12540 0.13734 0.15366 0.15716 0.15815 0.15942 0.15977 0.16075 0.16238 0.17380 0.18541 0.19311 0.21937 0.22116 0.22581 0.23064 0.23296 0.23889 0.23977 0.24278 0.24513 0.24682 0.24916 0.25447 0.25917 0.25973 0.27802 0.28779 0.29667 0.31748 0.32321 0.32628 0.33547 0.34487 0.34662 0.34766 0.34781 0.34917 0.34954 0.35385 0.35916 0.35979 0.36089 0.36191 0.36826 0.39207 0.42867 0.43775 0.45701 0.46536 0.47984 0.48400 0.48923 0.49736 0.52187 0.53378 0.54721 0.55009 0.56148 0.57242 0.59821 0.62525 -2.64507436e-05 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 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 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 3.34190 3.33101 2.60850 2.60001 2.57982 2.57978 2.77052 2.52301 2.57171 2.75504 2.53721 2.49811 2.50937 2.57260 2.90714 2.88921 2.86903 2.06281 2.06080 2.05682 2.05942 2.05738 2.64649 2.64606 2.63076 2.62685 2.04309 2.90904 2.62384 2.04323 2.62462 2.04463 2.03719 2.05893 2.03871 2.05441 2.12236 1.91167 2.24459 1.79103 1.79055 1.92277 1.99512 1.86080 1.94064 1.83402 1.90154 1.95445 1.89135 1.86992 1.90110 1.96201 1.88246 1.90367 1.85912 1.91592 1.93996 1.93391 1.90975 2.13258 2.11606 2.03326 2.10782 2.03277 2.14253 2.13701 2.08528 2.06083 1.82690 1.95913 1.88729 1.96875 1.91183 1.90703 2.06324 2.10670 2.11324 2.07032 2.10377 2.10909 1.92706 2.14350 2.21256 2.07586 2.08737 2.11995 1.87588 1.89975 1.91816 1.90020 1.91762 1.95056 2.00433 2.12493 2.15391 -2.21481 1.97309 -0.09287 -1.11070 0.94812 3.07900 -3.06028 -0.01292 1.14953 -0.94780 -2.97475 -1.87834 2.30752 0.28057 0.01664 -3.13628 3.05550 -0.09742 0.00539 -3.12908 -0.01233 3.14114 0.00412 3.13845 -3.09828 -1.00664 1.07863 0.98495 3.07658 -1.12133 -1.11720 0.97444 3.05971 -1.13119 0.91351 3.04102 1.09919 -3.13930 -1.01180 -3.12934 -1.08465 1.04286 -2.52314 0.67496 1.56945 -1.51563 -0.44382 2.75428 0.02959 -3.10000 3.11720 -0.01240 3.09674 -0.03180 0.00858 -3.11995 -3.12218 0.01522 0.00789 -3.13789 -0.00049 -3.13885 3.12822 -0.01014 3.04514 1.00520 -1.11624 1.06384 -0.97610 -3.09754 -1.10092 -3.14086 1.02089 3.14061 0.00093 0.00322 -3.13645 3.13902 -0.00450 -0.00581 3.13385 0.00011 0.00009 -0.00003 -0.00012 -0.00001 0.00011 0.00006 0.00016 0.00004 0.00005 -0.00002 0.00011 0.00013 0.00002 0.00003 0.00019 -0.00005 -0.00011 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00009 -0.00008 -0.00009 -0.00002 -0.00011 -0.00011 -0.00001 -0.00011 -0.00003 -0.00001 -0.00004 -0.00003 0.00010 0.00009 -0.00010 0.00001 0.00006 -0.00010 0.00008 -0.00017 0.00003 0.00011 -0.00007 0.00002 -0.00009 0.00003 0.00001 0.00006 -0.00002 0.00001 0.00012 -0.00005 -0.00001 -0.00008 -0.00001 0.00002 0.00015 -0.00013 -0.00002 0.00008 -0.00011 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00007 -0.00006 0.00004 0.00002 -0.00003 0.00003 0.00001 0.00013 -0.00008 -0.00005 -0.00003 -0.00005 0.00007 0.00001 0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00005 -0.00010 0.00004 -0.00009 0.00005 0.00009 -0.00004 0.00014 0.00000 -0.00015 -0.00002 -0.00001 0.00002 0.00006 -0.00009 -0.00007 -0.00003 -0.00003 -0.00001 0.00003 0.00008 0.00005 0.00001 0.00000 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00008 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00011 -0.00011 -0.00011 -0.00003 0.00001 -0.00026 -0.00030 -0.00031 -0.00032 -0.00035 -0.00037 -0.00005 0.00003 0.00001 0.00008 0.00002 -0.00002 0.00006 -0.00002 -0.00005 -0.00000 -0.00016 -0.00013 -0.00011 -0.00019 -0.00016 -0.00014 -0.00018 -0.00014 -0.00013 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00009 0.00007 0.00007 0.00004 0.00008 0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00001 0.00001 -0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00011 -0.00011 -0.00011 -0.00003 0.00001 -0.00026 -0.00030 -0.00031 -0.00032 -0.00035 -0.00037 -0.00005 0.00003 0.00001 0.00008 0.00002 -0.00002 0.00006 -0.00002 -0.00005 -0.00000 -0.00016 -0.00013 -0.00011 -0.00019 -0.00016 -0.00014 -0.00018 -0.00014 -0.00013 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00009 0.00007 0.00007 0.00004 0.00008 0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 3.34191 3.33103 2.60850 2.59999 2.57982 2.57979 2.77052 2.52303 2.57172 2.75504 2.53720 2.49812 2.50938 2.57260 2.90714 2.88922 2.86902 2.06280 2.06080 2.05681 2.05942 2.05738 2.64648 2.64606 2.63075 2.62684 2.04309 2.90903 2.62383 2.04323 2.62462 2.04463 2.03719 2.05893 2.03870 2.05442 2.12238 1.91166 2.24458 1.79103 1.79054 1.92278 1.99510 1.86081 1.94066 1.83400 1.90153 1.95444 1.89137 1.86990 1.90112 1.96199 1.88247 1.90368 1.85911 1.91592 1.93994 1.93391 1.90976 2.13258 2.11605 2.03326 2.10782 2.03276 2.14254 2.13701 2.08528 2.06083 1.82690 1.95913 1.88730 1.96876 1.91183 1.90702 2.06322 2.10671 2.11325 2.07031 2.10378 2.10909 1.92707 2.14349 2.21256 2.07585 2.08737 2.11997 1.87588 1.89975 1.91815 1.90021 1.91762 1.95056 2.00433 2.12493 2.15391 -2.21483 1.97309 -0.09288 -1.11081 0.94801 3.07890 -3.06031 -0.01290 1.14926 -0.94810 -2.97506 -1.87866 2.30716 0.28020 0.01659 -3.13625 3.05550 -0.09733 0.00541 -3.12910 -0.01227 3.14112 0.00407 3.13845 -3.09844 -1.00677 1.07851 0.98475 3.07642 -1.12148 -1.11737 0.97430 3.05958 -1.13111 0.91357 3.04108 1.09926 -3.13923 -1.01173 -3.12928 -1.08459 1.04292 -2.52305 0.67503 1.56951 -1.51560 -0.44374 2.75434 0.02955 -3.10002 3.11718 -0.01239 3.09677 -0.03178 0.00858 -3.11996 -3.12217 0.01522 0.00788 -3.13791 -0.00049 -3.13886 3.12823 -0.01014 3.04506 1.00511 -1.11633 1.06375 -0.97620 -3.09764 -1.10101 -3.14096 1.02079 3.14060 0.00094 0.00322 -3.13644 3.13904 -0.00450 -0.00580 3.13385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000059 0.001453 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.819884e-07 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7685 1.7627 1.3804 1.3759 1.3652 1.3652 1.4661 1.3351 1.3609 1.4579 1.3426 1.3219 1.3279 1.3614 1.5384 1.5289 1.5182 1.0916 1.0905 1.0884 1.0898 1.0887 1.4005 1.4002 1.3921 1.3901 1.0812 1.5394 1.3885 1.0812 1.3889 1.082 1.078 1.0895 1.0788 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.709 121.6022 109.5307 128.6055 102.6187 102.5909 110.1663 114.3121 106.6161 111.1906 105.0818 108.9504 111.9817 108.3663 107.1387 108.9249 112.415 107.8568 109.0722 106.5198 109.7739 111.1514 110.805 109.4207 122.1877 121.2412 116.4972 120.7693 116.4693 122.758 122.4417 119.4776 118.0767 104.6738 112.25 108.1336 112.8011 109.5397 109.265 118.2149 120.7048 121.0798 118.6205 120.5372 120.842 110.4125 122.8135 126.7705 118.9379 119.5977 121.4642 107.4801 108.8477 109.9023 108.8736 109.8716 111.7587 114.8394 121.7492 123.41 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -126.8991 113.0498 -5.3209 -63.6383 54.3232 176.414 -175.3408 -0.74 65.8631 -54.3051 -170.4404 -107.6209 132.2109 16.0756 0.9532 -179.6954 175.067 -5.5816 0.3085 -179.2829 -0.7063 179.9741 0.2363 179.8201 -177.5182 -57.6764 61.8008 56.4334 176.2752 -64.2476 -64.0108 55.831 175.3082 -64.8123 52.3402 174.2374 62.9787 -179.8688 -57.9717 -179.2982 -62.1457 59.7515 -144.5654 38.6726 89.9226 -86.8394 -25.4292 157.8088 1.6956 -177.6171 178.6023 -0.7103 177.43 -1.8218 0.4918 -178.76 -178.888 0.8718 0.4523 -179.788 -0.028 -179.8431 179.2338 -0.5812 174.4739 57.5938 -63.9556 60.9536 -55.9264 -177.4759 -63.0778 -179.9579 58.4926 179.9436 0.0535 0.1848 -179.7053 179.8527 -0.2579 -0.3328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437821794 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343340 0.000000 5.354342 7.341860 0.000000 4.106042 5.191628 2.155318 0.000000 6.240130 5.681917 3.510680 2.770445 0.000000 6.786650 6.598604 2.713449 2.683766 2.183161 0.000000 4.597048 6.498821 2.230649 2.238082 2.726103 3.494129 0.000000 4.781633 6.699713 6.437176 5.633038 5.643401 7.363759 4.292202 0.000000 4.509645 7.001547 7.196847 6.327326 6.754574 8.346282 5.199621 1.333599 0.000000 6.127200 6.868303 8.388350 7.284178 6.965223 8.907009 6.222537 2.173150 2.244162 0.000000 3.073286 6.032289 4.248507 3.512299 4.467157 5.631902 2.422126 2.460731 2.970810 4.451464 0.000000 4.471064 6.823851 5.115231 4.623051 4.748901 6.269038 2.986495 1.444231 2.426213 3.577615 1.527778 0.000000 3.585038 6.683465 2.868196 2.786987 4.047558 4.719424 1.436201 3.796120 4.398736 5.871884 1.523816 2.507781 0.000000 2.719479 4.526510 4.541712 3.079577 4.064530 5.325830 2.891341 2.952916 3.426714 4.407581 1.506967 2.547292 2.495932 0.000000 1.734771 3.972187 5.011965 3.313372 4.926778 5.831720 3.868391 4.025723 4.120761 5.212688 2.534962 3.793567 3.303280 1.393214 0.000000 3.986007 3.978804 4.903340 3.289081 3.321968 4.975333 3.146838 3.197320 3.984825 4.241480 2.529630 2.967758 3.345690 1.392046 2.369801 0.000000 4.886912 6.265924 1.359355 1.354496 2.346212 2.341651 1.335336 5.467049 6.328046 7.282489 3.451675 4.247741 2.386436 3.502461 4.150636 3.633855 0.000000 2.666982 2.689822 5.749977 3.750964 5.190787 6.039756 4.807482 5.004259 5.110310 5.783395 3.820752 4.942399 4.517833 2.437469 1.385668 2.764275 4.823499 0.000000 4.492189 2.698425 5.652262 3.727038 3.671005 5.201975 4.236223 4.351289 4.996595 4.908062 3.813880 4.327274 4.546721 2.432558 2.758392 1.384095 4.377128 2.408251 0.000000 5.746000 6.611877 7.251905 6.287285 5.804757 7.753716 5.046442 1.331445 2.179645 1.311331 3.551496 2.499872 4.843957 3.645244 4.713782 3.391249 6.141024 5.416096 4.291149 0.000000 3.956736 1.729101 6.028442 3.928732 4.625443 5.733955 4.944002 5.121364 5.472619 5.633025 4.303333 5.139154 5.014483 2.797418 2.380236 2.382610 4.908933 1.383483 1.383205 5.219564 0.000000 6.216980 6.495458 2.341864 2.361062 1.351432 1.352051 2.334881 6.155486 7.199326 7.763507 4.560237 5.022714 3.698475 4.440860 5.207073 4.092041 1.527959 5.640856 4.611466 6.561296 5.361213 0.000000 5.390581 7.068250 8.284104 7.235041 7.406858 9.163565 6.219690 2.056748 1.308088 1.344471 4.091851 3.449054 5.568717 4.219741 4.827764 4.477355 7.305520 5.557426 5.248073 2.061248 5.731037 8.033312 0.000000 2.598898 6.489512 4.866885 4.217966 5.516458 6.526816 3.324179 2.718921 2.722140 4.622688 1.092006 2.115125 2.093438 2.131827 2.666702 3.375315 4.276553 4.037810 4.541816 3.960598 4.788979 5.522121 3.946336 0.000000 4.960680 7.865708 5.334834 5.240024 5.458950 6.808510 3.377419 2.074467 2.757404 4.160340 2.142556 1.090066 2.723818 3.464683 4.601600 4.027344 4.696738 5.848278 5.397749 3.184405 6.162551 5.537085 3.875296 2.384080 0.000000 5.209578 6.826664 4.924044 4.499954 4.022910 5.714128 2.707088 2.050456 3.289014 3.865179 2.195746 1.088704 2.785670 2.900771 4.275870 2.853280 3.943821 5.270621 4.176885 2.596596 5.211622 4.410345 4.089205 3.050591 1.749445 0.000000 4.308009 7.756025 3.224448 3.723206 4.759875 5.347208 2.046579 4.040838 4.600098 6.206251 2.160307 2.675443 1.090626 3.443684 4.271489 4.278326 3.066699 5.546538 5.549377 5.169567 6.071747 4.279338 5.840091 2.452992 2.437849 2.993090 0.000000 3.029838 6.584951 2.664900 2.517850 4.494304 4.759431 2.102918 4.597237 4.995163 6.600804 2.154757 3.446787 1.090524 2.773112 3.111078 3.800860 2.492550 4.277588 4.808282 5.677947 4.990185 3.992896 6.173128 2.373935 3.659517 3.824492 1.757987 0.000000 4.864241 4.811502 4.970280 3.697388 2.972536 4.914447 2.994264 2.966655 4.039719 4.036750 2.743864 2.656973 3.451353 2.148412 3.361429 1.080810 3.663949 3.844572 2.113144 2.974036 3.348928 3.861223 4.498313 3.725408 3.690432 2.181854 4.221360 4.154800 0.000000 2.791485 2.841782 6.378206 4.411875 6.108633 6.722821 5.690970 5.913492 5.851839 6.607078 4.681566 5.886609 5.302093 3.412041 2.147312 3.845143 5.595868 1.080895 3.390412 6.360857 2.149201 6.468603 6.266363 4.725089 6.733061 6.291602 6.302194 4.888240 4.925447 0.000000 5.572872 2.857886 6.218737 4.373929 3.649297 5.329523 4.813413 4.907792 5.674132 5.195441 4.670459 4.948504 5.344303 3.405007 3.839082 2.141465 4.897035 3.390887 1.080745 4.584057 2.149732 4.798869 5.772217 5.478787 6.024742 4.601266 6.305010 5.697747 2.425950 4.288728 0.000000 6.365499 6.648824 7.141200 6.226067 5.273195 7.337513 4.930999 2.121084 3.205842 2.135670 3.946537 2.826539 5.035390 3.960365 5.150604 3.369323 5.967329 5.752970 4.200978 1.078532 5.334136 6.139667 3.118871 4.579713 3.544759 2.476807 5.380542 5.945366 2.665738 6.764661 4.271828 0.000000 6.983364 7.504598 2.647751 3.310006 2.001174 2.001208 2.647118 6.429540 7.544871 8.090948 4.999762 5.220883 4.039822 5.141250 6.047433 4.805920 2.185232 6.600986 5.464534 6.826008 6.327022 1.089641 8.402983 5.961522 5.574825 4.504184 4.368851 4.477972 4.378158 7.463284 5.590968 6.329778 0.000000 5.755267 7.523012 9.166910 8.065796 8.401385 10.113070 7.170646 3.095399 2.084379 2.133617 4.931048 4.434042 6.414857 5.005087 5.389107 5.350544 8.225840 6.033839 5.996354 3.103260 6.302405 9.018319 1.078600 4.611712 4.776246 5.142370 6.672439 6.919023 5.482491 6.602586 6.542046 4.132049 9.425250 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2451503 0.1752504 0.1426561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.399587 0.000000 5.705970 7.614859 0.000000 4.474368 5.445221 2.181875 0.000000 6.501947 5.894478 3.545731 2.771332 0.000000 7.186110 7.019608 2.717405 2.726252 2.201588 0.000000 4.806009 6.626869 2.254682 2.258165 2.764788 3.518100 0.000000 4.750209 6.788553 6.469222 5.761981 5.771796 7.473702 4.299845 0.000000 4.604727 7.320396 7.308916 6.609600 6.993434 8.575577 5.281141 1.360893 0.000000 5.945633 6.857754 8.445110 7.414447 7.128702 9.068954 6.245704 2.193090 2.261154 0.000000 3.123022 6.086831 4.291171 3.602442 4.558933 5.723943 2.439641 2.484181 3.093793 4.445721 0.000000 4.494725 6.881665 5.098991 4.681542 4.815670 6.301374 2.957231 1.457904 2.461072 3.611879 1.538390 0.000000 3.717924 6.754261 2.879812 2.806380 4.111987 4.758276 1.466094 3.818708 4.480474 5.886112 1.528903 2.515136 0.000000 2.760933 4.569432 4.660442 3.237079 4.196063 5.513271 2.945934 3.002187 3.654237 4.392695 1.518224 2.568039 2.514091 0.000000 1.768456 4.009566 5.267461 3.611227 5.131689 6.163058 4.003936 4.027153 4.315102 5.095721 2.555687 3.804481 3.371528 1.400460 0.000000 4.033709 4.016983 4.946812 3.347911 3.391920 5.094148 3.133336 3.315940 4.280351 4.340783 2.543774 3.009944 3.331808 1.400235 2.381541 0.000000 5.199316 6.499804 1.380357 1.375865 2.364592 2.364958 1.335121 5.515246 6.479459 7.351111 3.496566 4.240314 2.398395 3.615398 4.384869 3.664143 0.000000 2.694464 2.720923 6.044676 4.075030 5.421243 6.446621 4.951872 5.022863 5.342909 5.668942 3.847569 4.961919 4.586756 2.451367 1.392137 2.779718 5.086705 0.000000 4.539090 2.730287 5.756235 3.832315 3.775371 5.408108 4.259973 4.461064 5.313529 4.989510 3.835132 4.368462 4.551810 2.445654 2.771925 1.390068 4.462395 2.422819 0.000000 5.558313 6.492015 7.259142 6.327957 5.888883 7.829293 5.026519 1.342633 2.208254 1.327902 3.505354 2.524053 4.832288 3.546454 4.533945 3.372641 6.145751 5.226144 4.238572 0.000000 3.990443 1.762694 6.246634 4.157797 4.811102 6.082653 5.035221 5.180669 5.756333 5.602933 4.324215 5.165322 5.050176 2.806749 2.386133 2.389749 5.100777 1.388476 1.388892 5.078590 0.000000 6.530472 6.779015 2.365974 2.383177 1.365180 1.365160 2.347026 6.214556 7.356159 7.863406 4.618266 5.022450 3.733065 4.569869 5.451266 4.149333 1.539399 5.930810 4.732501 6.592309 5.594237 0.000000 5.363260 7.319729 8.401158 7.497694 7.655626 9.411192 6.299502 2.094183 1.321945 1.361360 4.171471 3.496392 5.635315 4.374513 4.916271 4.742755 7.455264 5.686499 5.534839 2.098753 5.946749 8.203243 0.000000 2.606499 6.538041 4.915596 4.323923 5.609956 6.625906 3.347344 2.724791 2.821210 4.584032 1.091593 2.125707 2.097052 2.138454 2.668000 3.397436 4.329828 4.048844 4.567549 3.898429 4.804418 5.584685 3.988529 0.000000 4.997560 7.926273 5.259389 5.259989 5.485851 6.771848 3.317115 2.077655 2.708918 4.210426 2.155021 1.090527 2.719004 3.487545 4.622884 4.061027 4.641493 5.876146 5.434310 3.255288 6.191170 5.481260 3.880144 2.409326 0.000000 5.239043 6.845942 4.899984 4.517637 4.060653 5.715571 2.666927 2.060428 3.318407 3.911173 2.197329 1.088420 2.803621 2.892326 4.269533 2.846158 3.913381 5.265950 4.170732 2.632663 5.201199 4.384358 4.139800 3.055692 1.761204 0.000000 4.402726 7.827635 3.158180 3.704097 4.822025 5.329509 2.060513 4.072988 4.626086 6.247303 2.174313 2.709175 1.089797 3.466965 4.322833 4.288201 3.033216 5.602704 5.570800 5.214666 6.108729 4.279829 5.878080 2.451544 2.458469 3.061881 0.000000 3.226745 6.588533 2.673708 2.454883 4.473072 4.743426 2.101128 4.636108 5.139082 6.603646 2.169173 3.468194 1.088721 2.754048 3.168909 3.718410 2.462390 4.315432 4.735094 5.638970 4.963613 3.975915 6.274817 2.429884 3.697109 3.824970 1.778197 0.000000 4.906736 4.855276 4.892639 3.637329 2.934062 4.888581 2.881777 3.131470 4.330630 4.245273 2.743207 2.707137 3.392388 2.149294 3.369590 1.081159 3.567823 3.860609 2.125058 3.080237 3.361155 3.783210 4.803688 3.741858 3.720825 2.177579 4.201044 4.027495 0.000000 2.809566 2.866643 6.734407 4.780280 6.365177 7.195961 5.863226 5.909468 6.055864 6.441182 4.710117 5.900654 5.388012 3.426651 2.155062 3.860934 5.903812 1.081233 3.404769 6.138951 2.155675 6.805155 6.350548 4.734071 6.758385 6.286292 6.368808 4.960980 4.941825 0.000000 5.620906 2.878234 6.270636 4.409495 3.694265 5.469927 4.804591 5.050437 6.013913 5.355125 4.695215 5.002844 5.337667 3.421784 3.853873 2.152051 4.927645 3.403804 1.081971 4.597171 2.154184 4.861251 6.112112 5.511737 6.070749 4.605177 6.321807 5.601236 2.448785 4.300491 0.000000 6.093766 6.300840 7.092856 6.133997 5.253063 7.316224 4.860400 2.129211 3.234643 2.153912 3.841182 2.847788 4.985901 3.724189 4.833013 3.151963 5.890919 5.386575 3.918041 1.078036 4.977832 6.093222 3.155702 4.473580 3.658477 2.522670 5.435912 5.831331 2.602726 6.373384 4.049538 0.000000 7.253030 7.748402 2.685107 3.332183 2.015811 2.015422 2.638545 6.401674 7.581053 8.112039 5.008742 5.151162 4.058344 5.218646 6.239251 4.815822 2.190968 6.838911 5.540362 6.799080 6.510717 1.089538 8.460701 5.973302 5.446640 4.418646 4.358259 4.473173 4.256510 7.751573 5.618094 6.267401 0.000000 5.783993 7.897384 9.316250 8.392917 8.692307 10.413512 7.273775 3.134389 2.100554 2.152808 5.039312 4.483112 6.500148 5.219730 5.559123 5.676545 8.415203 6.264661 6.371719 3.140723 6.625785 9.226087 1.078837 4.685780 4.765205 5.191715 6.705204 7.059971 5.826284 6.792783 6.971172 4.169118 9.504377 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373397 0.1685049 0.1352095 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= 605 602 605 605 605 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2387.1356637433 34 34 34 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 -0.0427743009 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 611 A 588 A 588 950 611 94 94 2393.3791552750 34 34 34 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 -0.0434199906 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 611 A 588 A 588 950 611 94 94 2384.1105611909 34 34 34 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 -0.0429124285 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 611 A 588 A 588 950 611 94 94 2384.6809275360 34 34 34 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 -0.0429793733 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 611 A 588 A 588 950 611 94 94 2384.8289872969 34 34 34 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 -0.0429871119 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 611 A 588 A 588 950 611 94 94 2384.7993385724 34 34 34 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 -0.0429921851 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 611 A 588 A 588 950 611 94 94 2384.3165487972 34 34 34 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 -0.0429676583 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 611 A 588 A 588 950 611 94 94 2384.0179150004 34 34 34 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 -0.0429719274 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 611 A 588 A 588 950 611 94 94 2383.6033644930 34 34 34 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 -0.0429678514 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 611 A 588 A 588 950 611 94 94 2383.1436154584 34 34 34 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 -0.0429636900 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 611 A 588 A 588 950 611 94 94 2383.0586250591 34 34 34 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 -0.0429600531 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 611 A 588 A 588 950 611 94 94 2382.9508357374 34 34 34 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 -0.0429636722 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 611 A 588 A 588 950 611 94 94 2388.6706414631 34 34 34 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 -0.0432018251 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 611 A 588 A 588 950 611 94 94 2386.4096000844 34 34 34 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 -0.0431145385 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 611 A 588 A 588 950 611 94 94 2376.8566703020 34 34 34 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 -0.0427456714 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 611 A 588 A 588 950 611 94 94 2383.8474413161 34 34 34 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 -0.0429663452 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 611 A 588 A 588 950 611 94 94 2385.8714228081 34 34 34 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 -0.0430637025 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 611 A 588 A 588 950 611 94 94 2384.0960193797 34 34 34 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 -0.0429640009 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 611 A 588 A 588 950 611 94 94 2383.9171835366 34 34 34 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 -0.0429623806 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 611 A 588 A 588 950 611 94 94 2383.2983673100 34 34 34 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 -0.0429554166 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 611 A 588 A 588 950 611 94 94 2383.5433433236 34 34 34 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 -0.0430396097 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 611 A 588 A 588 950 611 94 94 2383.7582279636 34 34 34 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 -0.0429798144 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 611 A 588 A 588 950 611 94 94 2383.8384015709 34 34 34 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 -0.0429696916 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 611 A 588 A 588 950 611 94 94 2383.1228063446 34 34 34 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 -0.0429613962 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 611 A 588 A 588 950 611 94 94 2380.3625081477 34 34 34 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 -0.0430373769 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 611 A 588 A 588 950 611 94 94 2382.9812494880 34 34 34 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 -0.0429480123 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 611 A 588 A 588 950 611 94 94 2382.6922772653 34 34 34 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 -0.0429526961 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 611 A 588 A 588 950 611 94 94 2381.2646582572 34 34 34 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 -0.0429718401 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 611 A 588 A 588 950 611 94 94 2383.3553954611 34 34 34 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 -0.0429514511 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 611 A 588 A 588 950 611 94 94 2383.0413234870 34 34 34 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 -0.0429454097 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 611 A 588 A 588 950 611 94 94 2382.9913883537 34 34 34 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 -0.0429475223 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 611 A 588 A 588 950 611 94 94 2382.9949768326 34 34 34 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 -0.0429473542 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.24D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.23985433051 -2061.40442319214 -0.164568861627 -2061.65100165682 -0.246578464684 -2061.66384033325 -0.012838676426 -2061.67098760037 -0.007147267127 -2061.67137514152 -0.000387541146 -2061.67141813756 -0.000042996043 -2061.67142024048 -0.000002102918 -2061.67142051846 -0.000000277983 -2061.67142056237 -0.000000043903 -2061.67142056415 -0.000000001782 -2061.67142056451 -0.000000000360 -2061.67142056452 -0.000000000013 -2061.67142056485 -0.000000000331 -2061.67142056441 0.000000000445 -2061.67142056467 -0.000000000263 -2061.67142056 16 2.056146233035e+03 -9.706586498221e+03 3.168917958965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -9.13580433e-01 -2.50464075e+00 -3.67244538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001060544 -0.002783739 -0.014905652 -0.005745167 0.013541606 0.004118181 0.011124370 -0.000215769 -0.010110819 -0.008566514 0.010646729 -0.004329934 -0.008168125 0.001597052 0.007911261 0.005281677 0.010313522 -0.001390096 0.003444441 -0.002587552 0.010521579 0.012091939 0.001223029 0.004168271 -0.002890685 -0.004137766 -0.018150750 -0.011917815 -0.000527386 0.009732079 -0.000992400 -0.001964900 -0.002086567 0.009116491 -0.002723111 0.000859899 -0.003650472 -0.006341516 -0.012578659 0.000195871 -0.001372218 0.000642541 -0.000344776 0.001962086 0.005783183 0.001269478 -0.002378265 0.005159206 -0.001279701 -0.006706439 0.004224989 -0.002324961 0.003177041 -0.003409146 0.000850515 0.000360525 0.005066925 0.010495420 0.003379706 0.012835715 0.002807195 -0.006652589 -0.002131911 0.005357795 -0.007672350 0.001385170 -0.017793488 -0.002907410 -0.004818852 -0.000088511 0.000306631 0.000412737 -0.000321994 -0.001214556 -0.000904622 -0.000085226 0.001519632 0.000120216 0.001009279 -0.000384628 0.001341319 0.001724100 0.002716148 0.002474823 0.000536315 -0.000630065 -0.000515371 -0.000185432 0.000381463 -0.000403489 -0.000138580 0.000931872 0.000795446 0.000700975 0.000546598 -0.000655273 0.000029048 -0.001123081 -0.000865557 -0.000480515 -0.000280300 -0.000296839 0.018150750 0.005744482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67616944400 -2061.67617241438 -0.000002970379 -2061.67617238705 0.000000027332 -2061.67617246531 -0.000000078260 -2061.67617246641 -0.000000001105 -2061.67617246709 -0.000000000678 -2061.67617246693 0.000000000161 -2061.67617246700 -0.000000000068 -2061.67617246699 0.000000000010 -2061.67617247 9 2.055413751023e+03 -9.631976577079e+03 3.131925286705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT291930.700S Tue Aug 24 21:27:47 2021 -1.04946779e+00 -2.30150697e+00 -3.74572903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6761725 3.324E-9 9.784E-5 -5.3372028,-1.8387482,7.175951,-15.4943178,8.3509978,0.2373077 C01 [X(C13H11Cl2F4N3O1)] 1.9579941 -1.6102473 0.334641 -0.000039308 0.000032236 -0.000114326 -0.000005235 0.000092797 0.000044206 -0.000022545 -0.000003538 0.000013996 0.000066587 -0.000079726 0.000066446 0.000022321 -0.000044510 0.000011431 0.000111131 0.000054269 -0.000011123 0.000055913 -0.000183013 0.000018351 0.000101258 0.000204138 -0.000010796 -0.000018771 0.000117431 -0.000037745 -0.000252982 0.000293058 0.000018116 -0.000108522 0.000011510 0.000005553 0.000064663 -0.000129552 -0.000004891 0.000101285 0.000135747 -0.000087959 -0.000085443 -0.000015917 -0.000050065 -0.000033025 -0.000009330 0.000319593 0.000020306 0.000068823 -0.000043191 0.000099647 0.000231019 -0.000038631 -0.000006056 0.000051313 -0.000022228 -0.000014687 0.000020949 -0.000005317 0.000114729 -0.000381246 -0.000025574 0.000104260 -0.000287085 -0.000065523 -0.000154613 -0.000091879 -0.000119946 -0.000040086 -0.000229808 0.000082808 0.000093965 0.000048475 0.000055656 -0.000031771 -0.000004556 0.000028029 -0.000056946 0.000065884 -0.000034415 -0.000052064 0.000000738 0.000020771 -0.000009466 -0.000044221 0.000004036 -0.000003421 -0.000019834 -0.000033143 0.000007346 0.000014981 0.000024871 -0.000001728 -0.000007734 -0.000015292 -0.000000694 0.000039250 -0.000028776 -0.000033283 0.000017014 0.000017821 0.000007233 0.000032316 0.000017256 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization tetraconazole CONF304 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF304 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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/tetraconazole/water/CONF304/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7685 1.7627 1.3804 1.3759 1.3652 1.3652 1.4661 1.3351 1.3609 1.4579 1.3426 1.3219 1.3279 1.3614 1.5384 1.5289 1.5182 1.0916 1.0905 1.0884 1.0898 1.0887 1.4005 1.4002 1.3921 1.3901 1.0812 1.5394 1.3885 1.0812 1.3889 1.082 1.078 1.0895 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.709 121.6022 109.5307 128.6055 102.6187 102.5909 110.1663 114.3121 106.6161 111.1906 105.0818 108.9504 111.9817 108.3663 107.1387 108.9249 112.415 107.8568 109.0722 106.5198 109.7739 111.1514 110.805 109.4207 122.1877 121.2412 116.4972 120.7693 116.4693 122.758 122.4417 119.4776 118.0767 104.6738 112.25 108.1336 112.8011 109.5397 109.265 118.2149 120.7048 121.0798 118.6205 120.5372 120.842 110.4125 122.8135 126.7705 118.9379 119.5977 121.4642 107.4801 108.8477 109.9023 108.8736 109.8716 111.7587 114.8394 121.7492 123.41 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -126.8991 113.0498 -5.3209 -63.6383 54.3232 176.414 -175.3408 -0.74 65.8631 -54.3051 -170.4404 -107.6209 132.2109 16.0756 0.9532 -179.6954 175.067 -5.5816 0.3085 -179.2829 -0.7063 179.9741 0.2363 179.8201 -177.5182 -57.6764 61.8008 56.4334 176.2752 -64.2476 -64.0108 55.831 175.3082 -64.8123 52.3402 174.2374 62.9787 -179.8688 -57.9717 -179.2982 -62.1457 59.7515 -144.5654 38.6726 89.9226 -86.8394 -25.4292 157.8088 1.6956 -177.6171 178.6023 -0.7103 177.43 -1.8218 0.4918 -178.76 -178.888 0.8718 0.4523 -179.788 -0.028 -179.8431 179.2338 -0.5812 174.4739 57.5938 -63.9556 60.9536 -55.9264 -177.4759 -63.0778 -179.9579 58.4926 179.9436 0.0535 0.1848 -179.7053 179.8527 -0.2579 -0.3328 179.5566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00123 0.00190 0.00311 0.00369 0.00480 0.00553 0.00766 0.01205 0.01543 0.01643 0.01727 0.02070 0.02134 0.02403 0.02464 0.02621 0.02864 0.03009 0.03708 0.04051 0.04318 0.04633 0.04640 0.05068 0.05529 0.05839 0.05925 0.06648 0.07257 0.07356 0.08371 0.09116 0.10015 0.10116 0.11095 0.11253 0.11721 0.11954 0.12227 0.12339 0.13526 0.14756 0.14943 0.15336 0.16552 0.17244 0.18293 0.18437 0.18851 0.19377 0.19490 0.19805 0.20853 0.21155 0.22169 0.22734 0.23160 0.23833 0.24387 0.24569 0.24784 0.25183 0.25323 0.27391 0.28078 0.28529 0.30737 0.31746 0.32151 0.33177 0.33663 0.34046 0.34144 0.34442 0.34822 0.34936 0.35034 0.35203 0.36268 0.36468 0.36535 0.37012 0.37407 0.37646 0.37705 0.39854 0.41282 0.41691 0.42821 0.43962 0.46335 0.47708 0.48497 0.50486 0.51465 0.54705 Angle between quadratic step and forces= 76.43 degrees. 1 2 3 0.03033308 0.00045671 0.00000009 0.00026054 0.00000260 0.00000260 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 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 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 3.34190 3.33101 2.60850 2.60001 2.57982 2.57978 2.77052 2.52301 2.57171 2.75504 2.53721 2.49811 2.50937 2.57260 2.90714 2.88921 2.86903 2.06281 2.06080 2.05682 2.05942 2.05738 2.64649 2.64606 2.63076 2.62685 2.04309 2.90904 2.62384 2.04323 2.62462 2.04463 2.03719 2.05893 2.03871 2.05441 2.12236 1.91167 2.24459 1.79103 1.79055 1.92277 1.99512 1.86080 1.94064 1.83402 1.90154 1.95445 1.89135 1.86992 1.90110 1.96201 1.88246 1.90367 1.85912 1.91592 1.93996 1.93391 1.90975 2.13258 2.11606 2.03326 2.10782 2.03277 2.14253 2.13701 2.08528 2.06083 1.82690 1.95913 1.88729 1.96875 1.91183 1.90703 2.06324 2.10670 2.11324 2.07032 2.10377 2.10909 1.92706 2.14350 2.21256 2.07586 2.08737 2.11995 1.87588 1.89975 1.91816 1.90020 1.91762 1.95056 2.00433 2.12493 2.15391 -2.21481 1.97309 -0.09287 -1.11070 0.94812 3.07900 -3.06028 -0.01292 1.14953 -0.94780 -2.97475 -1.87834 2.30752 0.28057 0.01664 -3.13628 3.05550 -0.09742 0.00539 -3.12908 -0.01233 3.14114 0.00412 3.13845 -3.09828 -1.00664 1.07863 0.98495 3.07658 -1.12133 -1.11720 0.97444 3.05971 -1.13119 0.91351 3.04102 1.09919 -3.13930 -1.01180 -3.12934 -1.08465 1.04286 -2.52314 0.67496 1.56945 -1.51563 -0.44382 2.75428 0.02959 -3.10000 3.11720 -0.01240 3.09674 -0.03180 0.00858 -3.11995 -3.12218 0.01522 0.00789 -3.13789 -0.00049 -3.13885 3.12822 -0.01014 3.04514 1.00520 -1.11624 1.06384 -0.97610 -3.09754 -1.10092 -3.14086 1.02089 3.14061 0.00093 0.00322 -3.13645 3.13902 -0.00450 -0.00581 3.13385 0.00011 0.00009 -0.00003 -0.00012 -0.00001 0.00011 0.00006 0.00016 0.00004 0.00005 -0.00002 0.00011 0.00013 0.00002 0.00003 0.00019 -0.00005 -0.00011 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00009 -0.00008 -0.00009 -0.00002 -0.00011 -0.00011 -0.00001 -0.00011 -0.00003 -0.00001 -0.00004 -0.00003 0.00010 0.00009 -0.00010 0.00001 0.00006 -0.00010 0.00008 -0.00017 0.00003 0.00011 -0.00007 0.00002 -0.00009 0.00003 0.00001 0.00006 -0.00002 0.00001 0.00012 -0.00005 -0.00001 -0.00008 -0.00001 0.00002 0.00015 -0.00013 -0.00002 0.00008 -0.00011 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00007 -0.00006 0.00004 0.00002 -0.00003 0.00003 0.00001 0.00013 -0.00008 -0.00005 -0.00003 -0.00005 0.00007 0.00001 0.00001 -0.00004 0.00004 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00005 -0.00010 0.00004 -0.00009 0.00005 0.00009 -0.00004 0.00014 0.00000 -0.00015 -0.00002 -0.00001 0.00002 0.00006 -0.00009 -0.00007 -0.00003 -0.00003 -0.00001 0.00003 0.00008 0.00005 0.00001 0.00000 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00008 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00111 0.00056 -0.00022 -0.00070 -0.00011 -0.00010 -0.00001 -0.00017 -0.00049 0.00042 0.00036 -0.00067 -0.00014 -0.00024 -0.00050 -0.00009 -0.00005 -0.00009 0.00003 -0.00009 -0.00005 0.00162 0.00083 -0.00015 -0.00108 0.00004 -0.00033 0.00059 -0.00517 0.00065 0.00452 -0.00127 0.00082 -0.00219 0.00156 -0.00120 0.00247 -0.00174 0.00127 0.00178 -0.00095 0.00093 -0.00216 0.00046 -0.00008 0.00431 -0.00392 -0.00012 0.00173 -0.00148 -0.00022 0.00053 -0.00163 0.00110 0.00020 -0.00005 0.00045 0.00039 0.00015 -0.00107 -0.00004 0.00014 -0.00009 -0.00064 0.00033 0.00032 0.00036 -0.00045 0.00012 -0.00014 -0.00039 0.00053 0.00009 0.00010 -0.00038 0.00033 -0.00028 0.00014 0.00009 -0.00004 -0.00004 0.00215 0.00429 0.00443 -0.00697 -0.00647 -0.00678 0.00365 -0.00037 -0.00406 -0.00680 -0.00845 0.00070 -0.00204 -0.00369 -0.00093 0.00255 -0.00517 -0.00169 0.00158 -0.00020 0.00175 -0.00190 -0.00212 -0.00031 -0.01016 -0.00795 -0.00581 -0.01268 -0.01047 -0.00833 -0.01101 -0.00880 -0.00666 0.00559 0.00425 0.00299 0.00269 0.00135 0.00009 0.00523 0.00389 0.00262 0.04070 0.03435 0.04028 0.03393 0.03878 0.03243 0.00214 -0.00160 0.00810 0.00436 0.00243 0.00295 -0.00371 -0.00319 -0.00569 -0.00439 -0.00209 -0.00079 0.00083 0.00071 0.00030 0.00018 -0.00254 -0.00289 -0.00286 -0.00310 -0.00345 -0.00342 -0.00298 -0.00333 -0.00330 -0.00056 -0.00105 -0.00186 -0.00236 0.00116 0.00166 0.00128 0.00178 3.34271 3.33168 2.60840 2.59924 2.57971 2.58021 2.77038 2.52351 2.57178 2.75486 2.53701 2.49831 2.50966 2.57273 2.90824 2.88977 2.86881 2.06211 2.06069 2.05672 2.05940 2.05721 2.64600 2.64648 2.63112 2.62618 2.04295 2.90880 2.62334 2.04315 2.62457 2.04454 2.03722 2.05884 2.03865 2.05603 2.12319 1.91152 2.24351 1.79107 1.79022 1.92336 1.98995 1.86145 1.94516 1.83275 1.90236 1.95226 1.89291 1.86872 1.90357 1.96027 1.88373 1.90545 1.85817 1.91684 1.93780 1.93437 1.90968 2.13689 2.11214 2.03314 2.10955 2.03130 2.14231 2.13754 2.08364 2.06192 1.82711 1.95908 1.88774 1.96914 1.91198 1.90596 2.06320 2.10683 2.11315 2.06967 2.10410 2.10941 1.92742 2.14305 2.21268 2.07572 2.08699 2.12048 1.87597 1.89985 1.91778 1.90054 1.91734 1.95070 2.00442 2.12488 2.15387 -2.21266 1.97738 -0.08844 -1.11767 0.94165 3.07223 -3.05663 -0.01329 1.14547 -0.95460 -2.98320 -1.87763 2.30548 0.27688 0.01571 -3.13372 3.05033 -0.09910 0.00696 -3.12928 -0.01058 3.13924 0.00200 3.13814 -3.10843 -1.01459 1.07282 0.97227 3.06611 -1.12966 -1.12821 0.96563 3.05305 -1.12560 0.91776 3.04400 1.10187 -3.13795 -1.01171 -3.12412 -1.08076 1.04548 -2.48244 0.70931 1.60973 -1.48170 -0.40504 2.78671 0.03174 -3.10160 3.12530 -0.00804 3.09917 -0.02885 0.00488 -3.12314 -3.12787 0.01083 0.00581 -3.13868 0.00034 -3.13814 3.12852 -0.00996 3.04260 1.00231 -1.11910 1.06074 -0.97955 -3.10096 -1.10390 3.13900 1.01759 3.14005 -0.00012 0.00136 -3.13881 3.14018 -0.00284 -0.00453 3.13563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000059 0.163050 0.030331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799125e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.9949768326 34 34 34 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 -0.0429473542 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.399587 0.000000 5.705970 7.614859 0.000000 4.474368 5.445221 2.181875 0.000000 6.501947 5.894478 3.545731 2.771332 0.000000 7.186110 7.019608 2.717405 2.726252 2.201588 0.000000 4.806009 6.626869 2.254682 2.258165 2.764788 3.518100 0.000000 4.750209 6.788553 6.469222 5.761981 5.771796 7.473702 4.299845 0.000000 4.604727 7.320396 7.308916 6.609600 6.993434 8.575577 5.281141 1.360893 0.000000 5.945633 6.857754 8.445110 7.414447 7.128702 9.068954 6.245704 2.193090 2.261154 0.000000 3.123022 6.086831 4.291171 3.602442 4.558933 5.723943 2.439641 2.484181 3.093793 4.445721 0.000000 4.494725 6.881665 5.098991 4.681542 4.815670 6.301374 2.957231 1.457904 2.461072 3.611879 1.538390 0.000000 3.717924 6.754261 2.879812 2.806380 4.111987 4.758276 1.466094 3.818708 4.480474 5.886112 1.528903 2.515136 0.000000 2.760933 4.569432 4.660442 3.237079 4.196063 5.513271 2.945934 3.002187 3.654237 4.392695 1.518224 2.568039 2.514091 0.000000 1.768456 4.009566 5.267461 3.611227 5.131689 6.163058 4.003936 4.027153 4.315102 5.095721 2.555687 3.804481 3.371528 1.400460 0.000000 4.033709 4.016983 4.946812 3.347911 3.391920 5.094148 3.133336 3.315940 4.280351 4.340783 2.543774 3.009944 3.331808 1.400235 2.381541 0.000000 5.199316 6.499804 1.380357 1.375865 2.364592 2.364958 1.335121 5.515246 6.479459 7.351111 3.496566 4.240314 2.398395 3.615398 4.384869 3.664143 0.000000 2.694464 2.720923 6.044676 4.075030 5.421243 6.446621 4.951872 5.022863 5.342909 5.668942 3.847569 4.961919 4.586756 2.451367 1.392137 2.779718 5.086705 0.000000 4.539090 2.730287 5.756235 3.832315 3.775371 5.408108 4.259973 4.461064 5.313529 4.989510 3.835132 4.368462 4.551810 2.445654 2.771925 1.390068 4.462395 2.422819 0.000000 5.558313 6.492015 7.259142 6.327957 5.888883 7.829293 5.026519 1.342633 2.208254 1.327902 3.505354 2.524053 4.832288 3.546454 4.533945 3.372641 6.145751 5.226144 4.238572 0.000000 3.990443 1.762694 6.246634 4.157797 4.811102 6.082653 5.035221 5.180669 5.756333 5.602933 4.324215 5.165322 5.050176 2.806749 2.386133 2.389749 5.100777 1.388476 1.388892 5.078590 0.000000 6.530472 6.779015 2.365974 2.383177 1.365180 1.365160 2.347026 6.214556 7.356159 7.863406 4.618266 5.022450 3.733065 4.569869 5.451266 4.149333 1.539399 5.930810 4.732501 6.592309 5.594237 0.000000 5.363260 7.319729 8.401158 7.497694 7.655626 9.411192 6.299502 2.094183 1.321945 1.361360 4.171471 3.496392 5.635315 4.374513 4.916271 4.742755 7.455264 5.686499 5.534839 2.098753 5.946749 8.203243 0.000000 2.606499 6.538041 4.915596 4.323923 5.609956 6.625906 3.347344 2.724791 2.821210 4.584032 1.091593 2.125707 2.097052 2.138454 2.668000 3.397436 4.329828 4.048844 4.567549 3.898429 4.804418 5.584685 3.988529 0.000000 4.997560 7.926273 5.259389 5.259989 5.485851 6.771848 3.317115 2.077655 2.708918 4.210426 2.155021 1.090527 2.719004 3.487545 4.622884 4.061027 4.641493 5.876146 5.434310 3.255288 6.191170 5.481260 3.880144 2.409326 0.000000 5.239043 6.845942 4.899984 4.517637 4.060653 5.715571 2.666927 2.060428 3.318407 3.911173 2.197329 1.088420 2.803621 2.892326 4.269533 2.846158 3.913381 5.265950 4.170732 2.632663 5.201199 4.384358 4.139800 3.055692 1.761204 0.000000 4.402726 7.827635 3.158180 3.704097 4.822025 5.329509 2.060513 4.072988 4.626086 6.247303 2.174313 2.709175 1.089797 3.466965 4.322833 4.288201 3.033216 5.602704 5.570800 5.214666 6.108729 4.279829 5.878080 2.451544 2.458469 3.061881 0.000000 3.226745 6.588533 2.673708 2.454883 4.473072 4.743426 2.101128 4.636108 5.139082 6.603646 2.169173 3.468194 1.088721 2.754048 3.168909 3.718410 2.462390 4.315432 4.735094 5.638970 4.963613 3.975915 6.274817 2.429884 3.697109 3.824970 1.778197 0.000000 4.906736 4.855276 4.892639 3.637329 2.934062 4.888581 2.881777 3.131470 4.330630 4.245273 2.743207 2.707137 3.392388 2.149294 3.369590 1.081159 3.567823 3.860609 2.125058 3.080237 3.361155 3.783210 4.803688 3.741858 3.720825 2.177579 4.201044 4.027495 0.000000 2.809566 2.866643 6.734407 4.780280 6.365177 7.195961 5.863226 5.909468 6.055864 6.441182 4.710117 5.900654 5.388012 3.426651 2.155062 3.860934 5.903812 1.081233 3.404769 6.138951 2.155675 6.805155 6.350548 4.734071 6.758385 6.286292 6.368808 4.960980 4.941825 0.000000 5.620906 2.878234 6.270636 4.409495 3.694265 5.469927 4.804591 5.050437 6.013913 5.355125 4.695215 5.002844 5.337667 3.421784 3.853873 2.152051 4.927645 3.403804 1.081971 4.597171 2.154184 4.861251 6.112112 5.511737 6.070749 4.605177 6.321807 5.601236 2.448785 4.300491 0.000000 6.093766 6.300840 7.092856 6.133997 5.253063 7.316224 4.860400 2.129211 3.234643 2.153912 3.841182 2.847788 4.985901 3.724189 4.833013 3.151963 5.890919 5.386575 3.918041 1.078036 4.977832 6.093222 3.155702 4.473580 3.658477 2.522670 5.435912 5.831331 2.602726 6.373384 4.049538 0.000000 7.253030 7.748402 2.685107 3.332183 2.015811 2.015422 2.638545 6.401674 7.581053 8.112039 5.008742 5.151162 4.058344 5.218646 6.239251 4.815822 2.190968 6.838911 5.540362 6.799080 6.510717 1.089538 8.460701 5.973302 5.446640 4.418646 4.358259 4.473173 4.256510 7.751573 5.618094 6.267401 0.000000 5.783993 7.897384 9.316250 8.392917 8.692307 10.413512 7.273775 3.134389 2.100554 2.152808 5.039312 4.483112 6.500148 5.219730 5.559123 5.676545 8.415203 6.264661 6.371719 3.140723 6.625785 9.226087 1.078837 4.685780 4.765205 5.191715 6.705204 7.059971 5.826284 6.792783 6.971172 4.169118 9.504377 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373397 0.1685049 0.1352095 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.24D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67617246707 -2061.67617246711 -0.000000000043 -2061.67617247 2 2.055413750495e+03 -9.631976573827e+03 3.131925283980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.99D+02 5.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.14D+01 9.61D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.95D-01 4.43D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.62D-03 2.73D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.75D-06 2.34D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.27D-08 1.00D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.78D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.18D-15 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.37 Bohr**3. 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0.9546824 0.1951588 0.2230879 0.2824676 0.3226021 0.2275032 0.4691314 0.3763966 0.5893911 -0.01146 -0.148936 -0.0509815 -0.1259496 0.0255164 -0.0142423 -0.0781681 0.1113798 -0.3895388 0.0310882 -0.056506 0.1686577 -0.0378033 0.23886 0.3900985 0.1806475 0.3234494 1.4394683 -0.0590481 -0.0600849 0.0267012 -0.0278806 0.0057143 0.0867766 0.0533313 0.0117301 0.0677834 2.2129879 0.0294308 -0.2269692 0.375166 2.2568429 -0.0063435 -0.5047827 -0.3327883 1.4040071 -0.1332274 0.0970279 0.0502644 0.078711 -0.3891026 -0.2325881 0.0399398 -0.2092595 -0.3943512 -0.1986624 0.1116263 0.018587 0.1339116 -0.3591712 0.0033977 0.036417 -0.0161915 -0.06375 0.807611 0.1301684 -0.3493721 0.0167719 0.087884 0.0118554 -0.3373442 -0.0795566 0.3453681 0.2552044 -0.5774916 -0.0828234 -0.5861708 1.2597458 0.3529104 -0.0875921 0.381355 0.3544665 1.4087621 0.3078196 -0.4169599 0.354185 1.309479 0.0761306 -0.3137684 0.0914097 1.2157139 0.3179515 0.0438162 0.0166396 0.0711115 0.1081481 0.2417522 0.0070905 0.2658417 0.6288497 0.0341425 -0.0368506 -0.0597249 0.0116916 0.0357231 -0.0184917 -0.0139531 -0.0446073 0.0112077 -0.0107659 -0.0210964 0.0613049 0.0799896 -0.0996976 -0.0382958 0.078478 -0.0054933 0.0775365 0.0333449 -0.0484188 0.0168049 -0.0721626 0.1096472 -0.0333966 -0.0515349 0.0056738 -0.0506189 -0.0664622 0.1400199 0.0304559 0.0380009 -0.0523783 -0.095101 -0.0511395 -0.0736992 0.0681674 0.0208653 -0.0953381 -0.0089228 -0.0645798 0.0024245 0.1040178 -0.0447108 0.0136425 0.0050262 0.1253675 0.071786 -0.0554676 0.0725857 0.069242 0.0500333 -0.046534 0.0489698 0.0525834 0.1636569 0.0532872 -0.0397036 0.051402 0.1123075 0.0231044 -0.0437512 0.0231809 0.0924057 0.180715 0.0241625 -0.0139563 0.0246232 0.1101509 -0.0721218 -0.0200086 -0.0607073 0.0133706 0.1064823 -0.0348681 -0.0046897 -0.03638 0.1896875 -0.0303818 -0.0282901 -0.0499609 0.1348674 0.0364287 0.0405171 0.0013778 -0.0108513 0.0268344 -0.0273036 -0.0397587 0.0334843 0.0380179 0.0442509 -0.0543319 -0.0380846 -0.0459783 0.1630351 -0.0464304 -0.0328396 -0.0403203 0.1028386 255.0335733|-22.7319718|278.3070327|2.2552217|29.3698225|292.7576872 -0.000039307 0.000032235 -0.000114323 -0.000005234 0.000092796 0.000044205 -0.000022546 -0.000003538 0.000013997 0.000066588 -0.000079727 0.000066447 0.000022320 -0.000044510 0.000011432 0.000111131 0.000054268 -0.000011123 0.000055914 -0.000183015 0.000018353 0.000101259 0.000204137 -0.000010799 -0.000018773 0.000117433 -0.000037743 -0.000252983 0.000293057 0.000018116 -0.000108517 0.000011503 0.000005557 0.000064664 -0.000129551 -0.000004891 0.000101279 0.000135746 -0.000087964 -0.000085442 -0.000015923 -0.000050067 -0.000033027 -0.000009328 0.000319586 0.000020305 0.000068831 -0.000043183 0.000099650 0.000231024 -0.000038632 -0.000006060 0.000051320 -0.000022229 -0.000014687 0.000020950 -0.000005316 0.000114729 -0.000381246 -0.000025574 0.000104263 -0.000287091 -0.000065524 -0.000154611 -0.000091877 -0.000119946 -0.000040084 -0.000229810 0.000082807 0.000093965 0.000048476 0.000055656 -0.000031772 -0.000004555 0.000028030 -0.000056947 0.000065884 -0.000034416 -0.000052065 0.000000740 0.000020772 -0.000009465 -0.000044221 0.000004037 -0.000003420 -0.000019835 -0.000033143 0.000007346 0.000014980 0.000024870 -0.000001728 -0.000007735 -0.000015294 -0.000000693 0.000039250 -0.000028775 -0.000033283 0.000017014 0.000017821 0.000007234 0.000032317 0.000017256 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF304/o #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 tetraconazole CONF304 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 611 A 588 A 588 950 611 94 94 2382.9949768326 34 34 34 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 -0.0429473542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399587 0.000000 5.705970 7.614859 0.000000 4.474368 5.445221 2.181875 0.000000 6.501947 5.894478 3.545731 2.771332 0.000000 7.186110 7.019608 2.717405 2.726252 2.201588 0.000000 4.806009 6.626869 2.254682 2.258165 2.764788 3.518100 0.000000 4.750209 6.788553 6.469222 5.761981 5.771796 7.473702 4.299845 0.000000 4.604727 7.320396 7.308916 6.609600 6.993434 8.575577 5.281141 1.360893 0.000000 5.945633 6.857754 8.445110 7.414447 7.128702 9.068954 6.245704 2.193090 2.261154 0.000000 3.123022 6.086831 4.291171 3.602442 4.558933 5.723943 2.439641 2.484181 3.093793 4.445721 0.000000 4.494725 6.881665 5.098991 4.681542 4.815670 6.301374 2.957231 1.457904 2.461072 3.611879 1.538390 0.000000 3.717924 6.754261 2.879812 2.806380 4.111987 4.758276 1.466094 3.818708 4.480474 5.886112 1.528903 2.515136 0.000000 2.760933 4.569432 4.660442 3.237079 4.196063 5.513271 2.945934 3.002187 3.654237 4.392695 1.518224 2.568039 2.514091 0.000000 1.768456 4.009566 5.267461 3.611227 5.131689 6.163058 4.003936 4.027153 4.315102 5.095721 2.555687 3.804481 3.371528 1.400460 0.000000 4.033709 4.016983 4.946812 3.347911 3.391920 5.094148 3.133336 3.315940 4.280351 4.340783 2.543774 3.009944 3.331808 1.400235 2.381541 0.000000 5.199316 6.499804 1.380357 1.375865 2.364592 2.364958 1.335121 5.515246 6.479459 7.351111 3.496566 4.240314 2.398395 3.615398 4.384869 3.664143 0.000000 2.694464 2.720923 6.044676 4.075030 5.421243 6.446621 4.951872 5.022863 5.342909 5.668942 3.847569 4.961919 4.586756 2.451367 1.392137 2.779718 5.086705 0.000000 4.539090 2.730287 5.756235 3.832315 3.775371 5.408108 4.259973 4.461064 5.313529 4.989510 3.835132 4.368462 4.551810 2.445654 2.771925 1.390068 4.462395 2.422819 0.000000 5.558313 6.492015 7.259142 6.327957 5.888883 7.829293 5.026519 1.342633 2.208254 1.327902 3.505354 2.524053 4.832288 3.546454 4.533945 3.372641 6.145751 5.226144 4.238572 0.000000 3.990443 1.762694 6.246634 4.157797 4.811102 6.082653 5.035221 5.180669 5.756333 5.602933 4.324215 5.165322 5.050176 2.806749 2.386133 2.389749 5.100777 1.388476 1.388892 5.078590 0.000000 6.530472 6.779015 2.365974 2.383177 1.365180 1.365160 2.347026 6.214556 7.356159 7.863406 4.618266 5.022450 3.733065 4.569869 5.451266 4.149333 1.539399 5.930810 4.732501 6.592309 5.594237 0.000000 5.363260 7.319729 8.401158 7.497694 7.655626 9.411192 6.299502 2.094183 1.321945 1.361360 4.171471 3.496392 5.635315 4.374513 4.916271 4.742755 7.455264 5.686499 5.534839 2.098753 5.946749 8.203243 0.000000 2.606499 6.538041 4.915596 4.323923 5.609956 6.625906 3.347344 2.724791 2.821210 4.584032 1.091593 2.125707 2.097052 2.138454 2.668000 3.397436 4.329828 4.048844 4.567549 3.898429 4.804418 5.584685 3.988529 0.000000 4.997560 7.926273 5.259389 5.259989 5.485851 6.771848 3.317115 2.077655 2.708918 4.210426 2.155021 1.090527 2.719004 3.487545 4.622884 4.061027 4.641493 5.876146 5.434310 3.255288 6.191170 5.481260 3.880144 2.409326 0.000000 5.239043 6.845942 4.899984 4.517637 4.060653 5.715571 2.666927 2.060428 3.318407 3.911173 2.197329 1.088420 2.803621 2.892326 4.269533 2.846158 3.913381 5.265950 4.170732 2.632663 5.201199 4.384358 4.139800 3.055692 1.761204 0.000000 4.402726 7.827635 3.158180 3.704097 4.822025 5.329509 2.060513 4.072988 4.626086 6.247303 2.174313 2.709175 1.089797 3.466965 4.322833 4.288201 3.033216 5.602704 5.570800 5.214666 6.108729 4.279829 5.878080 2.451544 2.458469 3.061881 0.000000 3.226745 6.588533 2.673708 2.454883 4.473072 4.743426 2.101128 4.636108 5.139082 6.603646 2.169173 3.468194 1.088721 2.754048 3.168909 3.718410 2.462390 4.315432 4.735094 5.638970 4.963613 3.975915 6.274817 2.429884 3.697109 3.824970 1.778197 0.000000 4.906736 4.855276 4.892639 3.637329 2.934062 4.888581 2.881777 3.131470 4.330630 4.245273 2.743207 2.707137 3.392388 2.149294 3.369590 1.081159 3.567823 3.860609 2.125058 3.080237 3.361155 3.783210 4.803688 3.741858 3.720825 2.177579 4.201044 4.027495 0.000000 2.809566 2.866643 6.734407 4.780280 6.365177 7.195961 5.863226 5.909468 6.055864 6.441182 4.710117 5.900654 5.388012 3.426651 2.155062 3.860934 5.903812 1.081233 3.404769 6.138951 2.155675 6.805155 6.350548 4.734071 6.758385 6.286292 6.368808 4.960980 4.941825 0.000000 5.620906 2.878234 6.270636 4.409495 3.694265 5.469927 4.804591 5.050437 6.013913 5.355125 4.695215 5.002844 5.337667 3.421784 3.853873 2.152051 4.927645 3.403804 1.081971 4.597171 2.154184 4.861251 6.112112 5.511737 6.070749 4.605177 6.321807 5.601236 2.448785 4.300491 0.000000 6.093766 6.300840 7.092856 6.133997 5.253063 7.316224 4.860400 2.129211 3.234643 2.153912 3.841182 2.847788 4.985901 3.724189 4.833013 3.151963 5.890919 5.386575 3.918041 1.078036 4.977832 6.093222 3.155702 4.473580 3.658477 2.522670 5.435912 5.831331 2.602726 6.373384 4.049538 0.000000 7.253030 7.748402 2.685107 3.332183 2.015811 2.015422 2.638545 6.401674 7.581053 8.112039 5.008742 5.151162 4.058344 5.218646 6.239251 4.815822 2.190968 6.838911 5.540362 6.799080 6.510717 1.089538 8.460701 5.973302 5.446640 4.418646 4.358259 4.473173 4.256510 7.751573 5.618094 6.267401 0.000000 5.783993 7.897384 9.316250 8.392917 8.692307 10.413512 7.273775 3.134389 2.100554 2.152808 5.039312 4.483112 6.500148 5.219730 5.559123 5.676545 8.415203 6.264661 6.371719 3.140723 6.625785 9.226087 1.078837 4.685780 4.765205 5.191715 6.705204 7.059971 5.826284 6.792783 6.971172 4.169118 9.504377 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373397 0.1685049 0.1352095 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.24D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67617246701 -2061.67617246708 -0.000000000073 -2061.67617247 2 2.055413750608e+03 -9.631976574106e+03 3.131925284146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1512S Tue Aug 24 22:29:25 2021 GINC-BELVIS5 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF304 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6761725 RMSD=3.470e-10 Dipole=1.9579941,-1.6102471,0.334641 Quadrupole=-5.3372033,-1.8387477,7.175951,-15.4943182,8.3509978,0.2373084 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.4721322314 0.061550688 -2.9469898484 0 -2.4064144688 3.7476447437 0.8864641631 0 3.9507808636 0.0962162922 -1.1724729118 0 2.1907189608 1.2925612514 -0.6913072631 0 2.6384110727 0.9165650965 2.0176554369 0 4.3344095277 1.7892824203 0.9181358489 0 2.2499369055 -0.872931656 -0.0537797584 0 -1.4263616388 -2.9675214442 0.7118510583 0 -2.331518957 -3.4979024968 -0.1549906673 0 -3.32408806 -2.9852619092 1.8109242771 0 0.0248244601 -1.5853360293 -0.7560644651 0 -0.0524652512 -2.6930384065 0.3086723348 0 1.4747520153 -1.3742206594 -1.1927391826 0 -0.6201255968 -0.274635467 -0.3424138301 0 -1.2969336063 0.5444009027 -1.2547731635 0 -0.5080079925 0.2084762894 0.9670476354 0 2.9556072386 0.2470108836 -0.2278688359 0 -1.8507865985 1.7710669338 -0.8989874748 0 -1.0436235751 1.4296157491 1.3597621274 0 -2.0380063848 -2.6593626474 1.8666639557 0 -1.7137370913 2.1966765435 0.4155241088 0 3.6161589065 0.6434630377 1.1048899546 0 -3.4480895853 -3.489890253 0.552641439 0 -0.485792042 -1.9676538552 -1.6418857483 0 0.3746133617 -3.6086404427 -0.1018470945 0 0.5022524976 -2.441176192 1.2106212908 0 1.936358999 -2.3150697616 -1.4917018833 0 1.5310145031 -0.66534522 -2.0171437752 0 0.022721166 -0.3756259803 1.7060038939 0 -2.369661553 2.3754245458 -1.6301412646 0 -0.9366016517 1.7743296509 2.3797524231 0 -1.5193030278 -2.2199786802 2.7033538247 0 4.2670829378 -0.1441679596 1.4830814994 0 -4.3769510695 -3.8645727233 0.1517453541 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF304/o #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 tetraconazole CONF304 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 611 A 588 A 588 950 611 94 94 2382.9949768326 34 34 34 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 -0.0429473542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399587 0.000000 5.705970 7.614859 0.000000 4.474368 5.445221 2.181875 0.000000 6.501947 5.894478 3.545731 2.771332 0.000000 7.186110 7.019608 2.717405 2.726252 2.201588 0.000000 4.806009 6.626869 2.254682 2.258165 2.764788 3.518100 0.000000 4.750209 6.788553 6.469222 5.761981 5.771796 7.473702 4.299845 0.000000 4.604727 7.320396 7.308916 6.609600 6.993434 8.575577 5.281141 1.360893 0.000000 5.945633 6.857754 8.445110 7.414447 7.128702 9.068954 6.245704 2.193090 2.261154 0.000000 3.123022 6.086831 4.291171 3.602442 4.558933 5.723943 2.439641 2.484181 3.093793 4.445721 0.000000 4.494725 6.881665 5.098991 4.681542 4.815670 6.301374 2.957231 1.457904 2.461072 3.611879 1.538390 0.000000 3.717924 6.754261 2.879812 2.806380 4.111987 4.758276 1.466094 3.818708 4.480474 5.886112 1.528903 2.515136 0.000000 2.760933 4.569432 4.660442 3.237079 4.196063 5.513271 2.945934 3.002187 3.654237 4.392695 1.518224 2.568039 2.514091 0.000000 1.768456 4.009566 5.267461 3.611227 5.131689 6.163058 4.003936 4.027153 4.315102 5.095721 2.555687 3.804481 3.371528 1.400460 0.000000 4.033709 4.016983 4.946812 3.347911 3.391920 5.094148 3.133336 3.315940 4.280351 4.340783 2.543774 3.009944 3.331808 1.400235 2.381541 0.000000 5.199316 6.499804 1.380357 1.375865 2.364592 2.364958 1.335121 5.515246 6.479459 7.351111 3.496566 4.240314 2.398395 3.615398 4.384869 3.664143 0.000000 2.694464 2.720923 6.044676 4.075030 5.421243 6.446621 4.951872 5.022863 5.342909 5.668942 3.847569 4.961919 4.586756 2.451367 1.392137 2.779718 5.086705 0.000000 4.539090 2.730287 5.756235 3.832315 3.775371 5.408108 4.259973 4.461064 5.313529 4.989510 3.835132 4.368462 4.551810 2.445654 2.771925 1.390068 4.462395 2.422819 0.000000 5.558313 6.492015 7.259142 6.327957 5.888883 7.829293 5.026519 1.342633 2.208254 1.327902 3.505354 2.524053 4.832288 3.546454 4.533945 3.372641 6.145751 5.226144 4.238572 0.000000 3.990443 1.762694 6.246634 4.157797 4.811102 6.082653 5.035221 5.180669 5.756333 5.602933 4.324215 5.165322 5.050176 2.806749 2.386133 2.389749 5.100777 1.388476 1.388892 5.078590 0.000000 6.530472 6.779015 2.365974 2.383177 1.365180 1.365160 2.347026 6.214556 7.356159 7.863406 4.618266 5.022450 3.733065 4.569869 5.451266 4.149333 1.539399 5.930810 4.732501 6.592309 5.594237 0.000000 5.363260 7.319729 8.401158 7.497694 7.655626 9.411192 6.299502 2.094183 1.321945 1.361360 4.171471 3.496392 5.635315 4.374513 4.916271 4.742755 7.455264 5.686499 5.534839 2.098753 5.946749 8.203243 0.000000 2.606499 6.538041 4.915596 4.323923 5.609956 6.625906 3.347344 2.724791 2.821210 4.584032 1.091593 2.125707 2.097052 2.138454 2.668000 3.397436 4.329828 4.048844 4.567549 3.898429 4.804418 5.584685 3.988529 0.000000 4.997560 7.926273 5.259389 5.259989 5.485851 6.771848 3.317115 2.077655 2.708918 4.210426 2.155021 1.090527 2.719004 3.487545 4.622884 4.061027 4.641493 5.876146 5.434310 3.255288 6.191170 5.481260 3.880144 2.409326 0.000000 5.239043 6.845942 4.899984 4.517637 4.060653 5.715571 2.666927 2.060428 3.318407 3.911173 2.197329 1.088420 2.803621 2.892326 4.269533 2.846158 3.913381 5.265950 4.170732 2.632663 5.201199 4.384358 4.139800 3.055692 1.761204 0.000000 4.402726 7.827635 3.158180 3.704097 4.822025 5.329509 2.060513 4.072988 4.626086 6.247303 2.174313 2.709175 1.089797 3.466965 4.322833 4.288201 3.033216 5.602704 5.570800 5.214666 6.108729 4.279829 5.878080 2.451544 2.458469 3.061881 0.000000 3.226745 6.588533 2.673708 2.454883 4.473072 4.743426 2.101128 4.636108 5.139082 6.603646 2.169173 3.468194 1.088721 2.754048 3.168909 3.718410 2.462390 4.315432 4.735094 5.638970 4.963613 3.975915 6.274817 2.429884 3.697109 3.824970 1.778197 0.000000 4.906736 4.855276 4.892639 3.637329 2.934062 4.888581 2.881777 3.131470 4.330630 4.245273 2.743207 2.707137 3.392388 2.149294 3.369590 1.081159 3.567823 3.860609 2.125058 3.080237 3.361155 3.783210 4.803688 3.741858 3.720825 2.177579 4.201044 4.027495 0.000000 2.809566 2.866643 6.734407 4.780280 6.365177 7.195961 5.863226 5.909468 6.055864 6.441182 4.710117 5.900654 5.388012 3.426651 2.155062 3.860934 5.903812 1.081233 3.404769 6.138951 2.155675 6.805155 6.350548 4.734071 6.758385 6.286292 6.368808 4.960980 4.941825 0.000000 5.620906 2.878234 6.270636 4.409495 3.694265 5.469927 4.804591 5.050437 6.013913 5.355125 4.695215 5.002844 5.337667 3.421784 3.853873 2.152051 4.927645 3.403804 1.081971 4.597171 2.154184 4.861251 6.112112 5.511737 6.070749 4.605177 6.321807 5.601236 2.448785 4.300491 0.000000 6.093766 6.300840 7.092856 6.133997 5.253063 7.316224 4.860400 2.129211 3.234643 2.153912 3.841182 2.847788 4.985901 3.724189 4.833013 3.151963 5.890919 5.386575 3.918041 1.078036 4.977832 6.093222 3.155702 4.473580 3.658477 2.522670 5.435912 5.831331 2.602726 6.373384 4.049538 0.000000 7.253030 7.748402 2.685107 3.332183 2.015811 2.015422 2.638545 6.401674 7.581053 8.112039 5.008742 5.151162 4.058344 5.218646 6.239251 4.815822 2.190968 6.838911 5.540362 6.799080 6.510717 1.089538 8.460701 5.973302 5.446640 4.418646 4.358259 4.473173 4.256510 7.751573 5.618094 6.267401 0.000000 5.783993 7.897384 9.316250 8.392917 8.692307 10.413512 7.273775 3.134389 2.100554 2.152808 5.039312 4.483112 6.500148 5.219730 5.559123 5.676545 8.415203 6.264661 6.371719 3.140723 6.625785 9.226087 1.078837 4.685780 4.765205 5.191715 6.705204 7.059971 5.826284 6.792783 6.971172 4.169118 9.504377 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373397 0.1685049 0.1352095 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.24D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67617246700 -2061.67617246706 -0.000000000056 -2061.67617247 2 2.055413750608e+03 -9.631976574106e+03 3.131925284146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 5.0205 246.96 0.0057 0.000 93 95 -0.18894 93 96 -0.36154 94 95 0.51219 94 96 -0.24551 -2061.49167191 2 Singlet-A 5.5531 223.27 0.0966 0.000 93 95 0.32247 93 96 -0.13942 94 95 0.27966 94 96 0.53989 3 Singlet-A 5.6765 218.42 0.0000 0.000 94 97 -0.19278 94 98 0.66617 4 Singlet-A 5.9241 209.29 0.0551 0.000 92 95 0.55295 92 96 0.14070 93 95 -0.35392 94 96 0.17711 5 Singlet-A 5.9657 207.83 0.1091 0.000 92 95 -0.10390 92 96 0.51723 93 95 0.10672 93 96 -0.34996 93 98 -0.19415 94 95 -0.15928 6 Singlet-A 5.9730 207.57 0.0095 0.000 92 96 0.17121 92 98 0.12924 93 96 -0.10302 93 97 -0.17467 93 98 0.61703 7 Singlet-A 6.0232 205.85 0.0054 0.000 92 96 -0.11007 94 97 0.66105 94 98 0.18546 8 Singlet-A 6.1521 201.53 0.3767 0.000 92 95 0.27827 92 96 0.26335 93 95 0.28569 93 96 0.30382 93 97 -0.16408 94 95 0.25788 94 96 -0.23577 9 Singlet-A 6.1852 200.45 0.4199 0.000 92 95 0.28946 92 96 -0.29979 93 95 0.33212 93 96 -0.30932 94 95 -0.21037 94 96 -0.18744 10 Singlet-A 6.2889 197.15 0.0008 0.000 94 99 0.67473 94 102 -0.13603 PT39798.600S Tue Aug 24 22:57:22 2021 GINC-BELVIS5 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF304 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6761725 RMSD=3.281e-10 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.4721322314 0.061550688 -2.9469898484 0 -2.4064144688 3.7476447437 0.8864641631 0 3.9507808636 0.0962162922 -1.1724729118 0 2.1907189608 1.2925612514 -0.6913072631 0 2.6384110727 0.9165650965 2.0176554369 0 4.3344095277 1.7892824203 0.9181358489 0 2.2499369055 -0.872931656 -0.0537797584 0 -1.4263616388 -2.9675214442 0.7118510583 0 -2.331518957 -3.4979024968 -0.1549906673 0 -3.32408806 -2.9852619092 1.8109242771 0 0.0248244601 -1.5853360293 -0.7560644651 0 -0.0524652512 -2.6930384065 0.3086723348 0 1.4747520153 -1.3742206594 -1.1927391826 0 -0.6201255968 -0.274635467 -0.3424138301 0 -1.2969336063 0.5444009027 -1.2547731635 0 -0.5080079925 0.2084762894 0.9670476354 0 2.9556072386 0.2470108836 -0.2278688359 0 -1.8507865985 1.7710669338 -0.8989874748 0 -1.0436235751 1.4296157491 1.3597621274 0 -2.0380063848 -2.6593626474 1.8666639557 0 -1.7137370913 2.1966765435 0.4155241088 0 3.6161589065 0.6434630377 1.1048899546 0 -3.4480895853 -3.489890253 0.552641439 0 -0.485792042 -1.9676538552 -1.6418857483 0 0.3746133617 -3.6086404427 -0.1018470945 0 0.5022524976 -2.441176192 1.2106212908 0 1.936358999 -2.3150697616 -1.4917018833 0 1.5310145031 -0.66534522 -2.0171437752 0 0.022721166 -0.3756259803 1.7060038939 0 -2.369661553 2.3754245458 -1.6301412646 0 -0.9366016517 1.7743296509 2.3797524231 0 -1.5193030278 -2.2199786802 2.7033538247 0 4.2670829378 -0.1441679596 1.4830814994 0 -4.3769510695 -3.8645727233 0.1517453541 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF304/o #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 tetraconazole CONF304 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2382.9949768326 34 34 34 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 -0.0429473542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399587 0.000000 5.705970 7.614859 0.000000 4.474368 5.445221 2.181875 0.000000 6.501947 5.894478 3.545731 2.771332 0.000000 7.186110 7.019608 2.717405 2.726252 2.201588 0.000000 4.806009 6.626869 2.254682 2.258165 2.764788 3.518100 0.000000 4.750209 6.788553 6.469222 5.761981 5.771796 7.473702 4.299845 0.000000 4.604727 7.320396 7.308916 6.609600 6.993434 8.575577 5.281141 1.360893 0.000000 5.945633 6.857754 8.445110 7.414447 7.128702 9.068954 6.245704 2.193090 2.261154 0.000000 3.123022 6.086831 4.291171 3.602442 4.558933 5.723943 2.439641 2.484181 3.093793 4.445721 0.000000 4.494725 6.881665 5.098991 4.681542 4.815670 6.301374 2.957231 1.457904 2.461072 3.611879 1.538390 0.000000 3.717924 6.754261 2.879812 2.806380 4.111987 4.758276 1.466094 3.818708 4.480474 5.886112 1.528903 2.515136 0.000000 2.760933 4.569432 4.660442 3.237079 4.196063 5.513271 2.945934 3.002187 3.654237 4.392695 1.518224 2.568039 2.514091 0.000000 1.768456 4.009566 5.267461 3.611227 5.131689 6.163058 4.003936 4.027153 4.315102 5.095721 2.555687 3.804481 3.371528 1.400460 0.000000 4.033709 4.016983 4.946812 3.347911 3.391920 5.094148 3.133336 3.315940 4.280351 4.340783 2.543774 3.009944 3.331808 1.400235 2.381541 0.000000 5.199316 6.499804 1.380357 1.375865 2.364592 2.364958 1.335121 5.515246 6.479459 7.351111 3.496566 4.240314 2.398395 3.615398 4.384869 3.664143 0.000000 2.694464 2.720923 6.044676 4.075030 5.421243 6.446621 4.951872 5.022863 5.342909 5.668942 3.847569 4.961919 4.586756 2.451367 1.392137 2.779718 5.086705 0.000000 4.539090 2.730287 5.756235 3.832315 3.775371 5.408108 4.259973 4.461064 5.313529 4.989510 3.835132 4.368462 4.551810 2.445654 2.771925 1.390068 4.462395 2.422819 0.000000 5.558313 6.492015 7.259142 6.327957 5.888883 7.829293 5.026519 1.342633 2.208254 1.327902 3.505354 2.524053 4.832288 3.546454 4.533945 3.372641 6.145751 5.226144 4.238572 0.000000 3.990443 1.762694 6.246634 4.157797 4.811102 6.082653 5.035221 5.180669 5.756333 5.602933 4.324215 5.165322 5.050176 2.806749 2.386133 2.389749 5.100777 1.388476 1.388892 5.078590 0.000000 6.530472 6.779015 2.365974 2.383177 1.365180 1.365160 2.347026 6.214556 7.356159 7.863406 4.618266 5.022450 3.733065 4.569869 5.451266 4.149333 1.539399 5.930810 4.732501 6.592309 5.594237 0.000000 5.363260 7.319729 8.401158 7.497694 7.655626 9.411192 6.299502 2.094183 1.321945 1.361360 4.171471 3.496392 5.635315 4.374513 4.916271 4.742755 7.455264 5.686499 5.534839 2.098753 5.946749 8.203243 0.000000 2.606499 6.538041 4.915596 4.323923 5.609956 6.625906 3.347344 2.724791 2.821210 4.584032 1.091593 2.125707 2.097052 2.138454 2.668000 3.397436 4.329828 4.048844 4.567549 3.898429 4.804418 5.584685 3.988529 0.000000 4.997560 7.926273 5.259389 5.259989 5.485851 6.771848 3.317115 2.077655 2.708918 4.210426 2.155021 1.090527 2.719004 3.487545 4.622884 4.061027 4.641493 5.876146 5.434310 3.255288 6.191170 5.481260 3.880144 2.409326 0.000000 5.239043 6.845942 4.899984 4.517637 4.060653 5.715571 2.666927 2.060428 3.318407 3.911173 2.197329 1.088420 2.803621 2.892326 4.269533 2.846158 3.913381 5.265950 4.170732 2.632663 5.201199 4.384358 4.139800 3.055692 1.761204 0.000000 4.402726 7.827635 3.158180 3.704097 4.822025 5.329509 2.060513 4.072988 4.626086 6.247303 2.174313 2.709175 1.089797 3.466965 4.322833 4.288201 3.033216 5.602704 5.570800 5.214666 6.108729 4.279829 5.878080 2.451544 2.458469 3.061881 0.000000 3.226745 6.588533 2.673708 2.454883 4.473072 4.743426 2.101128 4.636108 5.139082 6.603646 2.169173 3.468194 1.088721 2.754048 3.168909 3.718410 2.462390 4.315432 4.735094 5.638970 4.963613 3.975915 6.274817 2.429884 3.697109 3.824970 1.778197 0.000000 4.906736 4.855276 4.892639 3.637329 2.934062 4.888581 2.881777 3.131470 4.330630 4.245273 2.743207 2.707137 3.392388 2.149294 3.369590 1.081159 3.567823 3.860609 2.125058 3.080237 3.361155 3.783210 4.803688 3.741858 3.720825 2.177579 4.201044 4.027495 0.000000 2.809566 2.866643 6.734407 4.780280 6.365177 7.195961 5.863226 5.909468 6.055864 6.441182 4.710117 5.900654 5.388012 3.426651 2.155062 3.860934 5.903812 1.081233 3.404769 6.138951 2.155675 6.805155 6.350548 4.734071 6.758385 6.286292 6.368808 4.960980 4.941825 0.000000 5.620906 2.878234 6.270636 4.409495 3.694265 5.469927 4.804591 5.050437 6.013913 5.355125 4.695215 5.002844 5.337667 3.421784 3.853873 2.152051 4.927645 3.403804 1.081971 4.597171 2.154184 4.861251 6.112112 5.511737 6.070749 4.605177 6.321807 5.601236 2.448785 4.300491 0.000000 6.093766 6.300840 7.092856 6.133997 5.253063 7.316224 4.860400 2.129211 3.234643 2.153912 3.841182 2.847788 4.985901 3.724189 4.833013 3.151963 5.890919 5.386575 3.918041 1.078036 4.977832 6.093222 3.155702 4.473580 3.658477 2.522670 5.435912 5.831331 2.602726 6.373384 4.049538 0.000000 7.253030 7.748402 2.685107 3.332183 2.015811 2.015422 2.638545 6.401674 7.581053 8.112039 5.008742 5.151162 4.058344 5.218646 6.239251 4.815822 2.190968 6.838911 5.540362 6.799080 6.510717 1.089538 8.460701 5.973302 5.446640 4.418646 4.358259 4.473173 4.256510 7.751573 5.618094 6.267401 0.000000 5.783993 7.897384 9.316250 8.392917 8.692307 10.413512 7.273775 3.134389 2.100554 2.152808 5.039312 4.483112 6.500148 5.219730 5.559123 5.676545 8.415203 6.264661 6.371719 3.140723 6.625785 9.226087 1.078837 4.685780 4.765205 5.191715 6.705204 7.059971 5.826284 6.792783 6.971172 4.169118 9.504377 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373397 0.1685049 0.1352095 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= 1012 RedAO= T EigKep= 1.22D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.42D-07 NBFU= 1008 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= 1135 1135 1135 1135 1135 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67927866046 -2061.75975207911 -0.080473418644 -2061.75966501102 0.000087068086 -2061.76049295951 -0.000827948485 -2061.76054721700 -0.000054257496 -2061.76055017826 -0.000002961256 -2061.76055076439 -0.000000586135 -2061.76055081520 -0.000000050807 -2061.76055081993 -0.000000004728 -2061.76055082070 -0.000000000769 -2061.76055082063 0.000000000067 -2061.76055082037 0.000000000262 -2061.76055082 12 2.054999234324e+03 -9.632195324562e+03 3.132474172534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT38022.800S Tue Aug 24 23:23:55 2021 GINC-BELVIS5 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF304 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7605508 RMSD=4.192e-09 Dipole=1.9364126,-1.5658875,0.3409685 Quadrupole=-5.2667001,-1.8034385,7.0701386,-15.0554168,8.1383687,0.1504643 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.4721322314 0.061550688 -2.9469898484 0 -2.4064144688 3.7476447437 0.8864641631 0 3.9507808636 0.0962162922 -1.1724729118 0 2.1907189608 1.2925612514 -0.6913072631 0 2.6384110727 0.9165650965 2.0176554369 0 4.3344095277 1.7892824203 0.9181358489 0 2.2499369055 -0.872931656 -0.0537797584 0 -1.4263616388 -2.9675214442 0.7118510583 0 -2.331518957 -3.4979024968 -0.1549906673 0 -3.32408806 -2.9852619092 1.8109242771 0 0.0248244601 -1.5853360293 -0.7560644651 0 -0.0524652512 -2.6930384065 0.3086723348 0 1.4747520153 -1.3742206594 -1.1927391826 0 -0.6201255968 -0.274635467 -0.3424138301 0 -1.2969336063 0.5444009027 -1.2547731635 0 -0.5080079925 0.2084762894 0.9670476354 0 2.9556072386 0.2470108836 -0.2278688359 0 -1.8507865985 1.7710669338 -0.8989874748 0 -1.0436235751 1.4296157491 1.3597621274 0 -2.0380063848 -2.6593626474 1.8666639557 0 -1.7137370913 2.1966765435 0.4155241088 0 3.6161589065 0.6434630377 1.1048899546 0 -3.4480895853 -3.489890253 0.552641439 0 -0.485792042 -1.9676538552 -1.6418857483 0 0.3746133617 -3.6086404427 -0.1018470945 0 0.5022524976 -2.441176192 1.2106212908 0 1.936358999 -2.3150697616 -1.4917018833 0 1.5310145031 -0.66534522 -2.0171437752 0 0.022721166 -0.3756259803 1.7060038939 0 -2.369661553 2.3754245458 -1.6301412646 0 -0.9366016517 1.7743296509 2.3797524231 0 -1.5193030278 -2.2199786802 2.7033538247 0 4.2670829378 -0.1441679596 1.4830814994 0 -4.3769510695 -3.8645727233 0.1517453541