Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization tetraconazole CONF253water EM64L-G16RevC.01 1-Sep-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 scf=xqc 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-2616280/Gau-7578.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616280/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF253/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=2,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF253 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 1.7326 1.7276 1.3565 1.3582 1.3518 1.3514 1.4358 1.3357 1.3364 1.4439 1.3326 1.3075 1.3115 1.3456 1.5324 1.5226 1.5094 1.0912 1.0882 1.0897 1.091 1.0925 1.3933 1.3947 1.3879 1.3832 1.0831 1.528 1.3827 1.0812 1.3849 1.0807 1.0792 1.0905 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 118.2669 121.4157 109.7006 128.3938 102.2357 101.8567 111.5231 111.2566 107.7532 109.2195 107.4763 109.514 111.2236 107.9138 107.9868 110.8407 111.4082 107.2975 107.1265 109.7393 110.819 109.6572 111.0477 108.4421 123.5493 119.6367 116.8138 121.1214 116.7272 122.15 122.4662 119.6614 117.8717 105.3842 112.1242 108.342 112.0374 108.197 110.5217 118.8461 120.3783 120.7756 118.6715 120.257 121.0714 110.6048 123.0194 126.3601 119.1694 119.7788 121.0518 107.8708 108.6752 109.6624 108.7539 109.7301 112.0484 115.5912 121.3159 123.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -166.3927 74.6245 -45.112 -54.1009 64.1617 -175.0915 -173.5196 -0.9121 79.1642 -42.6144 -158.3037 -91.9447 146.2766 30.5874 1.1367 179.7742 173.083 -8.2795 0.4309 -179.1346 -0.798 -179.3794 0.2164 179.7733 -175.8847 -55.825 63.5798 61.8993 -178.041 -58.6362 -58.1597 61.9 -178.6952 65.7267 -175.2376 -55.4096 -170.8918 -51.856 67.972 -52.165 66.8707 -173.3013 -119.5947 60.22 116.8658 -63.3195 -0.5836 179.2311 -0.8565 179.5916 179.3239 -0.228 -179.81 -0.1214 0.017 179.7057 -179.353 0.5847 0.2176 -179.8447 0.1974 -179.9123 -179.4966 0.3937 -64.2478 178.5682 57.0908 -178.0253 64.7907 -56.6867 58.9655 -58.2185 -179.6959 179.9643 0.0093 0.0268 -179.9282 179.8352 -0.2101 -0.0541 179.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2308.8327641493 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= 6.69D-07 NBFU= 586 Berny optimization. local minimum Step number 54 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00297 0.00348 0.00384 0.00662 0.00714 0.01277 0.01456 0.01573 0.02067 0.02222 0.02262 0.02276 0.02294 0.02306 0.02383 0.02579 0.02660 0.02776 0.04459 0.04744 0.04969 0.05087 0.05289 0.05324 0.05877 0.05981 0.06101 0.07372 0.07753 0.08443 0.09232 0.09704 0.11165 0.12551 0.13622 0.14722 0.15568 0.15859 0.16011 0.16048 0.16113 0.16447 0.17974 0.18882 0.19251 0.21260 0.21710 0.22288 0.22528 0.23322 0.23713 0.24070 0.24459 0.24924 0.25078 0.25627 0.25907 0.26723 0.27555 0.28347 0.29221 0.29795 0.31479 0.32159 0.32529 0.33332 0.34537 0.34703 0.34916 0.34942 0.35095 0.35330 0.35744 0.35836 0.35919 0.36090 0.36252 0.36885 0.41989 0.43487 0.44395 0.45577 0.47394 0.48152 0.48252 0.49221 0.49786 0.51251 0.52651 0.54313 0.55294 0.55942 0.57479 0.62968 0.64972 -2.64595489e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.33797 3.33036 2.60534 2.60635 2.57893 2.57986 2.76787 2.52071 2.57325 2.75405 2.53926 2.49687 2.50940 2.57396 2.91719 2.88476 2.86561 2.06044 2.05722 2.06076 2.05830 2.05889 2.64588 2.64938 2.63259 2.62586 2.04705 2.90784 2.62189 2.04313 2.62649 2.04465 2.03784 2.05932 2.03849 2.05060 2.12369 1.91065 2.23863 1.79160 1.79042 1.92136 1.93819 1.88439 1.94534 1.86185 1.91012 1.94969 1.88006 1.88167 1.92519 1.92692 1.89867 1.85969 1.87795 1.90822 1.94064 1.95866 1.91594 2.14754 2.09859 2.03557 2.11336 2.03084 2.13889 2.13660 2.08193 2.06459 1.82889 1.96350 1.88470 1.96285 1.87950 1.93853 2.06549 2.10514 2.11254 2.06888 2.10558 2.10871 1.92722 2.14210 2.21380 2.07529 2.08704 2.12084 1.87887 1.90363 1.91662 1.90060 1.91573 1.94703 2.00468 2.12509 2.15338 -2.52454 1.67589 -0.40406 -1.01664 1.04369 -3.13165 -3.01580 -0.01547 1.46746 -0.64939 -2.69565 -1.50426 2.66207 0.61581 0.02052 -3.13278 3.00892 -0.14437 0.00585 -3.12741 -0.01567 3.13823 0.00589 3.13900 -3.00231 -0.91183 1.18719 1.11795 -3.07475 -0.97573 -0.97614 1.11434 -3.06983 1.18373 -3.05795 -0.90434 -2.94069 -0.89918 1.25443 -0.85654 1.18496 -2.94461 -1.78910 1.29178 2.34489 -0.85742 0.28963 -2.91268 -0.02845 3.09732 -3.11136 0.01440 -3.10083 0.02731 -0.01616 3.11197 3.12141 -0.01385 -0.00505 -3.14032 0.00852 -3.13942 -3.11974 0.01550 -1.13363 3.10365 0.98659 -3.09984 1.13744 -0.97962 1.02703 -1.01888 -3.13593 -3.13999 -0.00338 -0.00475 3.13186 3.13827 0.00170 0.00304 -3.13353 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -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 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0.00001 0.00008 0.00007 0.00012 0.00020 0.00020 0.00018 -0.00002 0.00001 0.00009 0.00009 0.00011 0.00005 0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00002 -0.00004 -0.00003 0.00013 0.00013 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00005 0.00004 0.00008 0.00017 0.00017 0.00015 -0.00002 0.00001 0.00010 0.00011 0.00012 0.00007 0.00007 0.00009 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 0.00013 0.00012 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00003 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00006 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 3.33797 3.33036 2.60530 2.60637 2.57894 2.57987 2.76786 2.52072 2.57325 2.75406 2.53927 2.49688 2.50940 2.57397 2.91719 2.88479 2.86561 2.06044 2.05722 2.06076 2.05830 2.05890 2.64588 2.64939 2.63259 2.62586 2.04705 2.90785 2.62189 2.04313 2.62650 2.04465 2.03784 2.05933 2.03849 2.05059 2.12368 1.91065 2.23863 1.79160 1.79043 1.92137 1.93818 1.88440 1.94536 1.86184 1.91011 1.94970 1.88003 1.88168 1.92519 1.92693 1.89867 1.85972 1.87793 1.90820 1.94065 1.95868 1.91592 2.14753 2.09858 2.03557 2.11336 2.03085 2.13888 2.13659 2.08192 2.06459 1.82889 1.96350 1.88471 1.96283 1.87949 1.93854 2.06549 2.10514 2.11253 2.06889 2.10557 2.10871 1.92721 2.14209 2.21382 2.07529 2.08705 2.12083 1.87886 1.90363 1.91662 1.90062 1.91574 1.94700 2.00468 2.12509 2.15339 -2.52449 1.67593 -0.40398 -1.01646 1.04386 -3.13150 -3.01582 -0.01546 1.46757 -0.64928 -2.69552 -1.50419 2.66215 0.61590 0.02051 -3.13280 3.00894 -0.14437 0.00585 -3.12742 -0.01565 3.13826 0.00589 3.13900 -3.00233 -0.91187 1.18715 1.11791 -3.07481 -0.97579 -0.97617 1.11429 -3.06987 1.18386 -3.05783 -0.90421 -2.94056 -0.89905 1.25456 -0.85642 1.18508 -2.94449 -1.78907 1.29179 2.34490 -0.85742 0.28965 -2.91267 -0.02849 3.09727 -3.11139 0.01437 -3.10079 0.02736 -0.01615 3.11201 3.12143 -0.01384 -0.00503 -3.14030 0.00853 -3.13942 -3.11976 0.01548 -1.13365 3.10363 0.98655 -3.09986 1.13742 -0.97966 1.02703 -1.01888 -3.13596 -3.13999 -0.00338 -0.00475 3.13186 3.13827 0.00168 0.00304 -3.13354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000997 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.675986e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7664 1.7623 1.3787 1.3792 1.3647 1.3652 1.4647 1.3339 1.3617 1.4574 1.3437 1.3213 1.3279 1.3621 1.5437 1.5265 1.5164 1.0903 1.0886 1.0905 1.0892 1.0895 1.4001 1.402 1.3931 1.3895 1.0833 1.5388 1.3874 1.0812 1.3899 1.082 1.0784 1.0897 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 117.4907 121.6785 109.472 128.264 102.6512 102.5835 110.0858 111.0499 107.9677 111.4599 106.676 109.4417 111.7089 107.7192 107.812 110.3051 110.4046 108.7859 106.5525 107.5985 109.3331 111.1907 112.2229 109.7752 123.0447 120.2402 116.6295 121.0867 116.3585 122.5491 122.418 119.2856 118.2921 104.7876 112.5004 107.9855 112.4629 107.6874 111.0695 118.3438 120.6158 121.0394 118.5383 120.6408 120.8199 110.4215 122.7331 126.8415 118.9056 119.5786 121.5151 107.6511 109.0701 109.8145 108.8964 109.763 111.5563 114.8598 121.7586 123.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -144.6455 96.0212 -23.1511 -58.2491 59.7989 -179.4301 -172.7928 -0.8861 84.0794 -37.2071 -154.4491 -86.188 152.5255 35.2835 1.1757 -179.495 172.3986 -8.2721 0.3352 -179.1875 -0.8976 179.8074 0.3377 179.8517 -172.0195 -52.2439 68.021 64.054 -176.1704 -55.9055 -55.9289 63.8468 -175.8884 67.8228 -175.2077 -51.8148 -168.4889 -51.5194 71.8735 -49.076 67.8935 -168.7136 -102.5078 74.0134 134.3522 -49.1265 16.5945 -166.8842 -1.6299 177.4631 -178.2681 0.8249 -177.6644 1.5645 -0.9262 178.3027 178.8439 -0.7937 -0.2892 -179.9268 0.4883 -179.8755 -178.7478 0.8884 -64.9521 177.8261 56.5277 -177.6077 65.1706 -56.1279 58.8445 -58.3772 -179.6757 -179.9079 -0.1939 -0.2719 179.4421 179.8096 0.0974 0.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404666046 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 5.336040 0.000000 6.292347 8.942697 0.000000 6.919829 9.152634 2.159267 0.000000 6.549435 10.511957 2.750682 3.506571 0.000000 7.152811 10.688042 3.506973 2.755387 2.185143 0.000000 4.867326 8.071363 2.233554 2.233887 2.730113 2.724836 0.000000 4.070611 6.646505 6.339390 5.600742 6.407829 5.659121 4.201512 0.000000 4.051280 7.479200 6.828164 6.261220 6.371224 5.740599 4.615725 1.336353 0.000000 4.682486 6.540028 8.431195 7.754627 8.433546 7.738720 6.319837 2.173888 2.244958 0.000000 3.131195 6.032928 4.217871 4.084873 4.887742 4.764560 2.380685 2.456624 3.161117 4.321276 0.000000 4.214732 6.721420 4.996907 4.184862 5.366026 4.601276 2.931748 1.443878 2.425311 3.575812 1.532401 0.000000 4.141482 6.679790 2.774535 2.858950 4.049577 4.103959 1.435839 3.801652 4.504993 5.788715 1.522631 2.525612 0.000000 2.727415 4.524175 5.153735 5.177951 6.217768 6.231522 3.706937 2.962918 3.822349 4.227214 1.509403 2.510716 2.471805 0.000000 1.732616 3.974685 6.041228 6.389143 6.916920 7.219131 4.687616 3.653086 4.190399 4.362593 2.558168 3.614312 3.557615 1.393328 0.000000 3.994558 3.976013 5.578622 5.333460 7.066520 6.867282 4.401484 3.596427 4.722799 4.696123 2.511103 3.062287 3.043570 1.394736 2.374845 0.000000 6.098172 9.003089 1.356479 1.358248 2.341997 2.342872 1.335671 5.405287 5.855233 7.559034 3.628068 4.061431 2.379521 4.835926 5.861268 5.319363 0.000000 2.662961 2.687871 7.115265 7.488152 8.221009 8.542947 5.955430 4.680084 5.282817 4.934271 3.836313 4.765440 4.711483 2.434309 1.387933 2.761936 7.056259 0.000000 4.498175 2.697970 6.716248 6.592496 8.344501 8.239325 5.725726 4.635905 5.720583 5.238641 3.802706 4.354436 4.327232 2.435102 2.766817 1.383199 6.601877 2.409423 0.000000 4.442549 6.028746 7.403529 6.630632 7.696062 6.937349 5.365304 1.332595 2.182268 1.311457 3.349670 2.500115 4.729205 3.276019 3.765393 3.585148 6.549504 4.442673 4.291306 0.000000 3.955079 1.727555 7.397590 7.560027 8.845192 8.977536 6.377853 5.082619 5.945137 5.333736 4.305406 5.049349 5.007197 2.796637 2.385346 2.381070 7.360921 1.382674 1.384938 4.662408 0.000000 6.940800 10.380772 2.340818 2.340077 1.351774 1.351428 2.355810 6.142314 6.322685 8.272994 4.703768 4.945782 3.709803 6.062584 6.994345 6.691337 1.528027 8.272729 8.009849 7.397963 8.706346 0.000000 4.401546 7.368145 8.049684 7.483264 7.651670 7.034876 5.861527 2.058139 1.307477 1.345553 4.144256 3.446476 5.594409 4.423313 4.530832 5.207914 7.120117 5.370098 5.962057 2.062904 6.018683 7.628904 0.000000 2.550953 6.503461 4.424293 4.594321 4.563716 4.721752 2.526137 2.667860 2.887044 4.377904 1.091212 2.135123 2.122991 2.137618 2.647286 3.404857 3.850700 4.032642 4.571155 3.679044 4.803114 4.668636 3.909040 0.000000 4.860482 7.788496 4.737282 3.742427 4.698509 3.670146 2.589017 2.058073 2.600230 4.196556 2.172351 1.088241 2.750217 3.458031 4.522608 4.058113 3.602041 5.754737 5.390138 3.279411 6.101243 4.217743 3.798646 2.488286 0.000000 4.972452 6.562958 5.215723 4.107284 5.973275 5.015667 3.406470 2.060061 3.272073 3.916047 2.180511 1.089668 2.819697 2.767646 4.034564 2.784620 4.318785 4.988750 4.029286 2.665130 4.969957 5.344586 4.101254 3.055791 1.754085 0.000000 3.922663 6.429408 2.649770 3.453579 4.210946 4.760514 2.076054 4.599263 5.221563 6.431076 2.150873 3.466746 1.090983 2.640742 3.419430 3.257749 2.781375 4.466843 4.338657 5.437282 4.834947 4.100884 6.242225 2.493063 3.771966 3.785628 0.000000 4.964693 6.624755 2.967760 2.535521 4.686794 4.419887 2.090490 4.114809 5.043836 6.079548 2.169499 2.749167 1.092472 2.792487 4.057916 2.836123 2.601217 5.029160 4.088858 4.887321 5.025068 4.063181 6.075693 3.043112 3.031541 2.601862 1.771391 0.000000 4.872007 4.816139 5.280676 4.688840 6.895692 6.444239 4.177578 3.699696 4.942785 5.036636 2.702684 2.904465 2.917277 2.147916 3.364909 1.083100 4.927607 3.844788 2.118275 3.789375 3.353060 6.323572 5.544031 3.755564 3.778180 2.297080 3.357506 2.357810 0.000000 2.782715 2.837705 7.897782 8.426296 8.864174 9.336658 6.773166 5.434543 5.848723 5.419491 4.704714 5.661268 5.602333 3.409411 2.147814 3.843121 7.893787 1.081198 3.391005 5.154040 2.147239 9.043779 5.798246 4.712075 6.613985 5.977180 5.266528 6.014876 4.925984 0.000000 5.578880 2.858876 7.245841 6.964348 9.063716 8.833809 6.407416 5.364290 6.538447 5.904925 4.652992 5.034587 5.017087 3.408321 3.847511 2.141896 7.156347 3.392185 1.080741 4.918789 2.151983 8.608538 6.748126 5.515547 6.039190 4.505204 5.069303 4.570141 2.434230 4.289170 0.000000 4.916274 5.480296 7.533957 6.670200 8.175559 7.369428 5.660289 2.123179 3.209549 2.136078 3.616293 2.830307 4.838259 3.256904 3.873237 3.126949 6.755276 4.322537 3.662184 1.079217 4.216437 7.755583 3.121068 4.196455 3.727106 2.585374 5.524501 4.776870 3.231063 5.129851 4.113206 0.000000 7.947165 11.180330 2.618187 2.613576 2.002084 2.002607 3.301788 7.145394 7.375233 9.293802 5.674030 5.900935 4.546584 6.975220 7.941323 7.493001 2.185161 9.178085 8.782484 8.377187 9.538970 1.090452 8.681348 5.709644 5.173737 6.186169 4.859630 4.740404 7.045819 9.965977 9.306094 8.673614 0.000000 4.859064 8.105101 8.822147 8.341676 8.162450 7.622628 6.632345 3.097089 2.083344 2.135460 5.041293 4.431325 6.475026 5.342016 5.276384 6.208530 7.889566 6.072220 6.910428 3.105359 6.834531 8.260998 1.079022 4.640145 4.662081 5.145969 7.071493 7.038611 6.596683 6.349629 7.724245 4.134605 9.323666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066805 0.1192970 0.1021897 0 0 0 0 0 0 0 0 0 0 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 5.394658 0.000000 7.015141 9.282760 0.000000 6.901934 9.198527 2.184877 0.000000 7.122348 10.800297 2.785824 3.543264 0.000000 6.999407 10.716246 3.544661 2.780155 2.203651 0.000000 5.051352 8.200020 2.255579 2.255533 2.761153 2.754170 0.000000 3.590441 6.695568 6.225517 5.008653 6.502738 5.328835 4.186128 0.000000 3.637333 7.637164 6.765305 5.626154 6.470085 5.247241 4.575947 1.361704 0.000000 3.901314 6.574587 8.377963 7.188175 8.539497 7.355435 6.301602 2.194118 2.261474 0.000000 3.148599 6.083035 4.284518 3.836785 5.051052 4.663897 2.397847 2.484221 3.253264 4.342626 0.000000 3.976931 6.749888 4.832047 3.638219 5.452923 4.410485 2.942286 1.457381 2.462225 3.608739 1.543712 0.000000 4.396665 6.804542 2.829901 2.843051 4.135568 4.136084 1.464691 3.811882 4.544999 5.814326 1.526548 2.516347 0.000000 2.763049 4.567759 5.313845 5.032301 6.411781 6.167913 3.753551 3.010468 3.962143 4.271810 1.516414 2.522732 2.514689 0.000000 1.766376 4.010085 6.489192 6.328613 7.283435 7.128605 4.804004 3.455882 4.125834 4.049210 2.564259 3.495591 3.712638 1.400139 0.000000 4.036819 4.016082 5.502806 5.184762 7.125890 6.871010 4.410423 3.852551 5.024916 5.025377 2.531111 3.208272 2.994529 1.401994 2.384465 0.000000 6.374887 9.164722 1.378686 1.379220 2.366949 2.364796 1.333905 5.152445 5.583829 7.332659 3.562673 3.818811 2.393397 4.848797 6.015132 5.248696 0.000000 2.691823 2.719319 7.584816 7.477007 8.588699 8.481706 6.081609 4.529728 5.258433 4.652228 3.851884 4.676660 4.866530 2.449491 1.393107 2.779239 7.236088 0.000000 4.540522 2.730537 6.741580 6.516930 8.449065 8.258966 5.766350 4.841835 5.998896 5.535228 3.825541 4.459308 4.330022 2.446462 2.775669 1.389545 6.597821 2.423383 0.000000 3.739193 5.993051 7.310822 6.098625 7.798234 6.654850 5.364032 1.343720 2.209006 1.327917 3.339396 2.520923 4.738483 3.261683 3.400785 3.869309 6.334216 4.116007 4.515853 0.000000 3.987977 1.762350 7.671500 7.534303 9.086128 8.958635 6.463985 5.107753 6.078595 5.353305 4.320799 5.048517 5.091594 2.805421 2.387684 2.389131 7.462991 1.387443 1.389881 4.606770 0.000000 7.194380 10.544202 2.361926 2.357891 1.364709 1.365206 2.371264 5.925017 6.047078 8.052468 4.686030 4.778117 3.748481 6.100424 7.143888 6.667404 1.538765 8.444568 8.034676 7.213556 8.813996 0.000000 3.787771 7.516506 8.018359 6.872370 7.760013 6.549086 5.830043 2.094791 1.321289 1.362083 4.220685 3.494570 5.641375 4.550850 4.384966 5.553909 6.872758 5.267785 6.288083 2.099224 6.145407 7.367825 0.000000 2.593957 6.549723 4.597873 4.360333 4.783087 4.543263 2.496735 2.681006 2.983188 4.361795 1.090339 2.147169 2.115290 2.142198 2.665740 3.410896 3.809801 4.053544 4.582437 3.634757 4.814991 4.662785 3.966308 0.000000 4.668763 7.817948 4.451857 3.046690 4.729545 3.418278 2.554949 2.067566 2.602520 4.233188 2.175897 1.088634 2.699450 3.465626 4.435534 4.162173 3.245847 5.687896 5.470627 3.316429 6.100926 3.956725 3.827547 2.506482 0.000000 4.716437 6.539936 4.982433 3.596200 6.050574 4.952535 3.475315 2.070139 3.297285 3.957851 2.178556 1.090508 2.827868 2.742213 3.871870 2.922541 4.102265 4.845139 4.110503 2.698781 4.920300 5.215265 4.146928 3.056769 1.771707 0.000000 4.411460 6.608650 2.919619 3.622695 4.318190 4.817328 2.072771 4.640344 5.312911 6.488333 2.172275 3.474529 1.089205 2.713905 3.713958 3.144931 2.922788 4.749965 4.307588 5.464980 4.971512 4.219663 6.337584 2.512149 3.735886 3.792743 0.000000 5.204622 6.835103 2.758917 2.442341 4.635531 4.445069 2.094989 4.127461 5.063924 6.143331 2.185287 2.721412 1.089517 2.887960 4.243954 2.870307 2.485778 5.240324 4.182402 4.938956 5.191074 3.992709 6.129449 3.040329 2.924696 2.602030 1.782249 0.000000 4.909908 4.859011 4.907725 4.461075 6.807480 6.480812 4.122960 4.101499 5.342695 5.547881 2.720391 3.163674 2.748974 2.150539 3.372538 1.083252 4.719622 3.862212 2.128644 4.281301 3.364348 6.200278 6.019605 3.753269 3.966022 2.627320 3.051214 2.243775 0.000000 2.804920 2.863922 8.503054 8.445903 9.319218 9.255432 6.924759 5.179368 5.715539 4.931513 4.718073 5.522019 5.793802 3.424758 2.154956 3.860382 8.133864 1.081177 3.404980 4.669754 2.154273 9.267589 5.533257 4.736605 6.504261 5.779877 5.627719 6.253181 4.943315 0.000000 5.622313 2.878136 7.135645 6.895880 9.093765 8.895218 6.432304 5.661938 6.892575 6.349450 4.683435 5.197285 4.984891 3.423561 3.857639 2.152677 7.109832 3.403897 1.081984 5.288033 2.154856 8.600838 7.182087 5.529570 6.169022 4.666092 4.958862 4.631353 2.454559 4.299936 0.000000 4.193602 5.315836 7.418009 6.213873 8.270141 7.189984 5.676483 2.129681 3.235448 2.154881 3.559117 2.843085 4.830132 3.147556 3.396877 3.360922 6.570946 3.850924 3.818064 1.078376 4.028459 7.615262 3.156766 4.102684 3.773528 2.628170 5.514104 4.839052 3.742268 4.507241 4.460182 0.000000 8.245836 11.350976 2.621700 2.613511 2.014503 2.014306 3.309040 6.806333 6.982542 8.953475 5.613877 5.615668 4.568992 6.987180 8.102351 7.416231 2.188049 9.370214 8.769707 8.072423 9.643896 1.089747 8.302037 5.690215 4.772589 5.912373 5.018779 4.616403 6.832707 10.231883 9.243409 8.415334 0.000000 4.294706 8.300202 8.815285 7.712374 8.273565 7.067591 6.589407 3.134949 2.099964 2.153068 5.133115 4.481621 6.528756 5.494635 5.185339 6.563934 7.636154 6.022128 7.260164 3.140928 7.003309 7.975995 1.078725 4.722777 4.689155 5.189758 7.182914 7.090456 7.066741 6.137615 8.179062 4.170018 8.920804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216919 0.1184653 0.0997558 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= 598 598 598 598 598 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 2288.6585426663 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 -0.0401899679 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 2290.2524809151 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 -0.0405119147 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 2289.6695161416 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 -0.0404420297 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 2290.4361026912 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 -0.0405280789 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 2291.1494506982 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 -0.0405753173 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 2292.4597040271 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 -0.0406750421 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 2293.8737341749 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 -0.0408158075 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 2315.9195596152 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 -0.0444725392 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 2294.9681022515 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 -0.0410233832 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 2293.0120734723 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 -0.0420563202 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 2294.0155016338 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 -0.0414264821 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 2294.8329840735 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 -0.0410498789 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 2301.4509286130 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 -0.0419106944 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 2309.0908190095 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 -0.0421682873 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 2298.5988028734 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 -0.0414039023 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 2293.7918826560 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 -0.0408442352 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 2305.4180047770 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 -0.0422608260 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 2311.1476920425 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 -0.0428533811 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 2298.6154745824 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 -0.0414059137 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 2320.3968721246 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 -0.0424497676 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 2299.1759901466 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 -0.0414544276 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 2298.6570855095 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 -0.0414102387 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 2308.7757203329 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 -0.0421927317 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 2305.5995389538 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 -0.0418947939 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 2300.6741069207 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 -0.0415484273 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 2321.7898971158 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 -0.0440363192 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 2301.2920396068 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 -0.0415794786 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 2302.2334266114 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 -0.0416847461 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 2302.9347993155 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 -0.0417908079 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 2303.6831728512 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 -0.0418620531 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 2305.5743356217 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 -0.0420396257 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 2305.0881169393 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 -0.0419454557 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 2304.4821022052 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 -0.0418266589 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 2319.7410670854 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 -0.0429212264 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 2308.6005150326 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 -0.0421237245 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 2306.6423127667 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 -0.0420340755 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 2305.1127780812 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 -0.0419092365 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 2319.0368230756 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 -0.0427819219 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 2309.1075887948 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 -0.0421414202 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 2307.1195939138 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 -0.0420577154 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 2305.6462157977 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 -0.0419500593 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 2312.5757274030 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 -0.0424158582 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 2308.1386483976 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 -0.0421219750 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 2305.5790902657 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 -0.0419456260 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 2308.1471194886 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 -0.0420814475 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 2306.3090565288 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 -0.0419792220 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 2309.2805923338 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 -0.0421170931 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 2308.7267965453 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 -0.0421144963 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 2307.4104641999 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 -0.0420402143 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 2308.3565013383 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 -0.0420857891 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 2308.0900754729 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 -0.0420725747 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 2308.2411119346 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 -0.0420813232 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 2308.3443048305 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 -0.0420867275 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= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.82D-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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24318036503 -2061.40592845715 -0.162748092120 -2061.65188260956 -0.245954152414 -2061.66283724384 -0.010954634275 -2061.67057294501 -0.007735701175 -2061.67094979136 -0.000376846350 -2061.67098838567 -0.000038594310 -2061.67099051226 -0.000002126583 -2061.67099074311 -0.000000230857 -2061.67099078595 -0.000000042840 -2061.67099078742 -0.000000001464 -2061.67099078785 -0.000000000429 -2061.67099078776 0.000000000083 -2061.67099078779 -0.000000000031 -2061.67099078776 0.000000000038 -2061.67099079 15 2.056106933984e+03 -9.483843492925e+03 3.057264161091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 7.69685736e-01 -2.06134694e+00 -1.73309761e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0.002535884 -0.007434413 -0.013426106 -0.012860032 0.008961610 0.000152583 0.003454579 0.012872360 -0.005958934 0.001029707 0.001803222 0.014276395 0.000739472 -0.001657773 -0.011337500 -0.001292733 -0.010563671 0.004857107 0.002954909 -0.009571166 -0.003645764 0.005003452 0.007814442 0.007516064 0.011830793 -0.007552242 -0.010437937 -0.014372990 -0.004848739 -0.000006161 0.000926071 -0.000527369 -0.002769043 0.007438709 0.001929566 0.005653891 -0.008654980 0.008534077 0.001800709 0.001494253 0.000165790 0.000602836 -0.001536820 0.003759454 0.006286617 0.001482978 0.001221086 0.005021481 -0.004121550 -0.004547830 -0.003187856 -0.003344569 0.000388395 -0.004312241 0.000086258 0.001845925 0.004298831 -0.003365897 0.011460957 0.012202573 0.006576981 -0.004813243 0.000007163 0.005599323 0.004947583 0.003136041 -0.007145629 -0.014341948 -0.009958891 0.000778619 0.000400502 0.000951793 0.000930255 0.000054542 -0.001317564 -0.000842305 0.000602363 0.000088970 0.002016074 -0.000571604 -0.001022033 0.002403312 -0.001671080 0.000639854 0.000715705 -0.000812487 -0.000198571 -0.000234441 0.000055723 -0.000240126 -0.000843280 0.000772543 0.000587885 0.001081933 0.000403202 -0.000760561 -0.000279768 0.001095775 0.000649605 -0.000184271 -0.000175553 -0.000151111 0.014372990 0.005613337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67573758492 -2061.67576065556 -0.000023070641 -2061.67576075455 -0.000000098988 -2061.67576089801 -0.000000143458 -2061.67576091451 -0.000000016506 -2061.67576091562 -0.000000001105 -2061.67576091592 -0.000000000306 -2061.67576091576 0.000000000164 -2061.67576091603 -0.000000000270 -2061.67576091584 0.000000000186 -2061.67576092 10 2.055418302016e+03 -9.482379473378e+03 3.056973984403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT455221.300S Wed Sep 1 07:16:46 2021 6.67861270e-01 -2.44205667e+00 -1.48698605e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6757609 2.047E-9 4.395E-6 -3.6773607,-4.9513134,8.628674,-2.2730714,5.2871646,2.7955481 C01 [X(C13H11Cl2F4N3O1)] 1.1027992 2.0821885 1.7518938 -0.000001702 -0.000002868 0.000003212 -0.000002812 0.000000459 0.000002039 -0.000005971 -0.000012997 -0.000005215 0.000003052 -0.000001066 0.000002583 -0.000001751 -0.000000600 -0.000009451 -0.000000947 -0.000003583 -0.000004795 -0.000000850 0.000004290 -0.000002691 0.000000898 -0.000001982 0.000003072 0.000006096 0.000000413 0.000005255 0.000003319 0.000001704 0.000008513 -0.000007488 -0.000002316 0.000001854 0.000002146 0.000004899 -0.000001074 0.000000849 -0.000001448 -0.000008455 -0.000004339 -0.000003495 -0.000005203 -0.000001180 -0.000001473 0.000001912 0.000000692 0.000001949 0.000003375 0.000008328 0.000017856 -0.000015678 -0.000000249 -0.000001521 0.000003759 0.000000125 0.000000459 -0.000000926 -0.000006679 0.000000864 0.000006215 0.000001513 -0.000002471 0.000001280 -0.000001398 -0.000001037 0.000000798 -0.000004309 -0.000003625 0.000004441 -0.000001511 -0.000001225 -0.000000837 -0.000000761 -0.000000654 0.000000788 0.000002355 0.000000962 0.000002144 0.000000372 -0.000000789 -0.000002498 0.000005642 0.000003755 -0.000002113 0.000001534 0.000002398 -0.000002802 -0.000003384 -0.000002898 0.000003775 0.000002645 0.000001131 -0.000000030 0.000003540 0.000001718 0.000005502 0.000002441 0.000004709 -0.000006659 -0.000000215 -0.000001517 0.000007911 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-CIBELES2-307 PAULAPLA Optimization tetraconazole CONF253 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 CONF253 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/CONF253/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 1.7664 1.7623 1.3787 1.3792 1.3647 1.3652 1.4647 1.3339 1.3617 1.4574 1.3437 1.3213 1.3279 1.3621 1.5437 1.5265 1.5164 1.0903 1.0886 1.0905 1.0892 1.0895 1.4001 1.402 1.3931 1.3895 1.0833 1.5388 1.3874 1.0812 1.3899 1.082 1.0784 1.0897 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 34 117.4907 121.6785 109.472 128.264 102.6512 102.5835 110.0858 111.0499 107.9677 111.4599 106.676 109.4417 111.7089 107.7192 107.812 110.3051 110.4046 108.7859 106.5525 107.5985 109.3331 111.1907 112.2229 109.7752 123.0447 120.2402 116.6295 121.0867 116.3585 122.5491 122.418 119.2856 118.2921 104.7876 112.5004 107.9855 112.4629 107.6874 111.0695 118.3438 120.6158 121.0394 118.5383 120.6408 120.8199 110.4215 122.7331 126.8415 118.9056 119.5786 121.5151 107.6511 109.0701 109.8145 108.8964 109.763 111.5563 114.8598 121.7586 123.3797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -144.6455 96.0212 -23.1511 -58.2491 59.7989 -179.4301 -172.7928 -0.8861 84.0794 -37.2071 -154.4491 -86.188 152.5255 35.2835 1.1757 -179.495 172.3986 -8.2721 0.3352 -179.1875 -0.8976 179.8074 0.3377 179.8517 -172.0195 -52.2439 68.021 64.054 -176.1704 -55.9055 -55.9289 63.8468 -175.8884 67.8228 -175.2077 -51.8148 -168.4889 -51.5194 71.8735 -49.076 67.8935 -168.7136 -102.5078 74.0134 134.3522 -49.1265 16.5945 -166.8842 -1.6299 177.4631 -178.2681 0.8249 -177.6644 1.5645 -0.9262 178.3027 178.8439 -0.7937 -0.2892 -179.9268 0.4883 -179.8755 -178.7478 0.8884 -64.9521 177.8261 56.5277 -177.6077 65.1706 -56.1279 58.8445 -58.3772 -179.6757 -179.9079 -0.1939 -0.2719 179.4421 179.8096 0.0974 0.1741 -179.5381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00291 0.00355 0.00391 0.00605 0.00734 0.01060 0.01327 0.01424 0.01681 0.01725 0.02067 0.02248 0.02419 0.02472 0.02675 0.02924 0.03151 0.03656 0.04319 0.04492 0.04618 0.04821 0.05020 0.05556 0.05821 0.05862 0.06816 0.06953 0.07311 0.08347 0.09069 0.10017 0.10308 0.11179 0.11296 0.11918 0.12004 0.12386 0.12747 0.13610 0.15066 0.15098 0.15367 0.15839 0.17261 0.18007 0.18145 0.18677 0.19441 0.19714 0.20590 0.20705 0.21558 0.22423 0.22524 0.23730 0.23858 0.24421 0.24966 0.25217 0.25323 0.26139 0.27027 0.28697 0.29395 0.30855 0.32458 0.33002 0.33212 0.33376 0.34031 0.34381 0.34623 0.34809 0.35015 0.35245 0.35645 0.36293 0.36497 0.36541 0.37114 0.37337 0.37441 0.38049 0.40011 0.41818 0.41900 0.43007 0.44380 0.46452 0.48602 0.48874 0.50565 0.51164 0.54802 Angle between quadratic step and forces= 69.35 degrees. 1 2 0.00018435 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.33797 3.33036 2.60534 2.60635 2.57893 2.57986 2.76787 2.52071 2.57325 2.75405 2.53926 2.49687 2.50940 2.57396 2.91719 2.88476 2.86561 2.06044 2.05722 2.06076 2.05830 2.05889 2.64588 2.64938 2.63259 2.62586 2.04705 2.90784 2.62189 2.04313 2.62649 2.04465 2.03784 2.05932 2.03849 2.05060 2.12369 1.91065 2.23863 1.79160 1.79042 1.92136 1.93819 1.88439 1.94534 1.86185 1.91012 1.94969 1.88006 1.88167 1.92519 1.92692 1.89867 1.85969 1.87795 1.90822 1.94064 1.95866 1.91594 2.14754 2.09859 2.03557 2.11336 2.03084 2.13889 2.13660 2.08193 2.06459 1.82889 1.96350 1.88470 1.96285 1.87950 1.93853 2.06549 2.10514 2.11254 2.06888 2.10558 2.10871 1.92722 2.14210 2.21380 2.07529 2.08704 2.12084 1.87887 1.90363 1.91662 1.90060 1.91573 1.94703 2.00468 2.12509 2.15338 -2.52454 1.67589 -0.40406 -1.01664 1.04369 -3.13165 -3.01580 -0.01547 1.46746 -0.64939 -2.69565 -1.50426 2.66207 0.61581 0.02052 -3.13278 3.00892 -0.14437 0.00585 -3.12741 -0.01567 3.13823 0.00589 3.13900 -3.00231 -0.91183 1.18719 1.11795 -3.07475 -0.97573 -0.97614 1.11434 -3.06983 1.18373 -3.05795 -0.90434 -2.94069 -0.89918 1.25443 -0.85654 1.18496 -2.94461 -1.78910 1.29178 2.34489 -0.85742 0.28963 -2.91268 -0.02845 3.09732 -3.11136 0.01440 -3.10083 0.02731 -0.01616 3.11197 3.12141 -0.01385 -0.00505 -3.14032 0.00852 -3.13942 -3.11974 0.01550 -1.13363 3.10365 0.98659 -3.09984 1.13744 -0.97962 1.02703 -1.01888 -3.13593 -3.13999 -0.00338 -0.00475 3.13186 3.13827 0.00170 0.00304 -3.13353 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00012 0.00012 0.00017 0.00017 0.00017 0.00012 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00000 -0.00002 -0.00002 0.00014 0.00013 0.00013 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00006 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00011 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00007 -0.00007 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00012 0.00012 0.00017 0.00017 0.00017 0.00012 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00000 -0.00002 -0.00002 0.00014 0.00013 0.00013 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00006 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00011 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00007 -0.00007 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 3.33797 3.33037 2.60527 2.60640 2.57894 2.57987 2.76787 2.52072 2.57325 2.75406 2.53927 2.49688 2.50939 2.57397 2.91719 2.88479 2.86560 2.06045 2.05722 2.06076 2.05830 2.05890 2.64587 2.64939 2.63259 2.62586 2.04705 2.90785 2.62188 2.04313 2.62649 2.04465 2.03784 2.05933 2.03849 2.05060 2.12368 1.91065 2.23864 1.79160 1.79043 1.92137 1.93818 1.88439 1.94537 1.86182 1.91011 1.94970 1.88003 1.88167 1.92520 1.92694 1.89867 1.85971 1.87793 1.90821 1.94065 1.95870 1.91591 2.14754 2.09858 2.03558 2.11336 2.03085 2.13888 2.13659 2.08193 2.06459 1.82889 1.96351 1.88473 1.96283 1.87946 1.93854 2.06549 2.10515 2.11253 2.06888 2.10557 2.10872 1.92721 2.14209 2.21382 2.07529 2.08704 2.12084 1.87886 1.90363 1.91661 1.90062 1.91575 1.94701 2.00468 2.12509 2.15339 -2.52442 1.67600 -0.40390 -1.01647 1.04386 -3.13152 -3.01581 -0.01546 1.46747 -0.64937 -2.69561 -1.50426 2.66207 0.61584 0.02052 -3.13280 3.00893 -0.14439 0.00584 -3.12741 -0.01567 3.13825 0.00590 3.13900 -3.00228 -0.91183 1.18720 1.11794 -3.07479 -0.97576 -0.97615 1.11431 -3.06985 1.18387 -3.05782 -0.90421 -2.94052 -0.89903 1.25458 -0.85639 1.18511 -2.94447 -1.78907 1.29179 2.34489 -0.85744 0.28965 -2.91268 -0.02850 3.09727 -3.11140 0.01437 -3.10079 0.02736 -0.01614 3.11201 3.12144 -0.01383 -0.00503 -3.14030 0.00852 -3.13942 -3.11976 0.01548 -1.13374 3.10354 0.98645 -3.09995 1.13733 -0.97976 1.02696 -1.01895 -3.13604 -3.13999 -0.00337 -0.00475 3.13186 3.13826 0.00168 0.00304 -3.13354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001122 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.457860e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7664 1.7623 1.3787 1.3792 1.3647 1.3652 1.4647 1.3339 1.3617 1.4574 1.3437 1.3213 1.3279 1.3621 1.5437 1.5265 1.5164 1.0903 1.0886 1.0905 1.0892 1.0895 1.4001 1.402 1.3931 1.3895 1.0833 1.5388 1.3874 1.0812 1.3899 1.082 1.0784 1.0897 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 117.4907 121.6785 109.472 128.264 102.6512 102.5835 110.0858 111.0499 107.9677 111.4599 106.676 109.4417 111.7089 107.7192 107.812 110.3051 110.4046 108.7859 106.5525 107.5985 109.3331 111.1907 112.2229 109.7752 123.0447 120.2402 116.6295 121.0867 116.3585 122.5491 122.418 119.2856 118.2921 104.7876 112.5004 107.9855 112.4629 107.6874 111.0695 118.3438 120.6158 121.0394 118.5383 120.6408 120.8199 110.4215 122.7331 126.8415 118.9056 119.5786 121.5151 107.6511 109.0701 109.8145 108.8964 109.763 111.5563 114.8598 121.7586 123.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -144.6455 96.0212 -23.1511 -58.2491 59.7989 -179.4301 -172.7928 -0.8861 84.0794 -37.2071 -154.4491 -86.188 152.5255 35.2835 1.1757 -179.495 172.3986 -8.2721 0.3352 -179.1875 -0.8976 179.8074 0.3377 179.8517 -172.0195 -52.2439 68.021 64.054 -176.1704 -55.9055 -55.9289 63.8468 -175.8884 67.8228 -175.2077 -51.8148 -168.4889 -51.5194 71.8735 -49.076 67.8935 -168.7136 -102.5078 74.0134 134.3522 -49.1265 16.5945 -166.8842 -1.6299 177.4631 -178.2681 0.8249 -177.6644 1.5645 -0.9262 178.3027 178.8439 -0.7937 -0.2892 -179.9268 0.4883 -179.8755 -178.7478 0.8884 -64.9521 177.8261 56.5277 -177.6077 65.1706 -56.1279 58.8445 -58.3772 -179.6757 -179.9079 -0.1939 -0.2719 179.4421 179.8096 0.0974 0.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.3443048305 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 -0.0420867275 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.394658 0.000000 7.015141 9.282760 0.000000 6.901934 9.198527 2.184877 0.000000 7.122348 10.800297 2.785824 3.543264 0.000000 6.999407 10.716246 3.544661 2.780155 2.203651 0.000000 5.051352 8.200020 2.255579 2.255533 2.761153 2.754170 0.000000 3.590441 6.695568 6.225517 5.008653 6.502738 5.328835 4.186128 0.000000 3.637333 7.637164 6.765305 5.626154 6.470085 5.247241 4.575947 1.361704 0.000000 3.901314 6.574587 8.377963 7.188175 8.539497 7.355435 6.301602 2.194118 2.261474 0.000000 3.148599 6.083035 4.284518 3.836785 5.051052 4.663897 2.397847 2.484221 3.253264 4.342626 0.000000 3.976931 6.749888 4.832047 3.638219 5.452923 4.410485 2.942286 1.457381 2.462225 3.608739 1.543712 0.000000 4.396665 6.804542 2.829901 2.843051 4.135568 4.136084 1.464691 3.811882 4.544999 5.814326 1.526548 2.516347 0.000000 2.763049 4.567759 5.313845 5.032301 6.411781 6.167913 3.753551 3.010468 3.962143 4.271810 1.516414 2.522732 2.514689 0.000000 1.766376 4.010085 6.489192 6.328613 7.283435 7.128605 4.804004 3.455882 4.125834 4.049210 2.564259 3.495591 3.712638 1.400139 0.000000 4.036819 4.016082 5.502806 5.184762 7.125890 6.871010 4.410423 3.852551 5.024916 5.025377 2.531111 3.208272 2.994529 1.401994 2.384465 0.000000 6.374887 9.164722 1.378686 1.379220 2.366949 2.364796 1.333905 5.152445 5.583829 7.332659 3.562673 3.818811 2.393397 4.848797 6.015132 5.248696 0.000000 2.691823 2.719319 7.584816 7.477007 8.588699 8.481706 6.081609 4.529728 5.258433 4.652228 3.851884 4.676660 4.866530 2.449491 1.393107 2.779239 7.236088 0.000000 4.540522 2.730537 6.741580 6.516930 8.449065 8.258966 5.766350 4.841835 5.998896 5.535228 3.825541 4.459308 4.330022 2.446462 2.775669 1.389545 6.597821 2.423383 0.000000 3.739193 5.993051 7.310822 6.098625 7.798234 6.654850 5.364032 1.343720 2.209006 1.327917 3.339396 2.520923 4.738483 3.261683 3.400785 3.869309 6.334216 4.116007 4.515853 0.000000 3.987977 1.762350 7.671500 7.534303 9.086128 8.958635 6.463985 5.107753 6.078595 5.353305 4.320799 5.048517 5.091594 2.805421 2.387684 2.389131 7.462991 1.387443 1.389881 4.606770 0.000000 7.194380 10.544202 2.361926 2.357891 1.364709 1.365206 2.371264 5.925017 6.047078 8.052468 4.686030 4.778117 3.748481 6.100424 7.143888 6.667404 1.538765 8.444568 8.034676 7.213556 8.813996 0.000000 3.787771 7.516506 8.018359 6.872370 7.760013 6.549086 5.830043 2.094791 1.321289 1.362083 4.220685 3.494570 5.641375 4.550850 4.384966 5.553909 6.872758 5.267785 6.288083 2.099224 6.145407 7.367825 0.000000 2.593957 6.549723 4.597873 4.360333 4.783087 4.543263 2.496735 2.681006 2.983188 4.361795 1.090339 2.147169 2.115290 2.142198 2.665740 3.410896 3.809801 4.053544 4.582437 3.634757 4.814991 4.662785 3.966308 0.000000 4.668763 7.817948 4.451857 3.046690 4.729545 3.418278 2.554949 2.067566 2.602520 4.233188 2.175897 1.088634 2.699450 3.465626 4.435534 4.162173 3.245847 5.687896 5.470627 3.316429 6.100926 3.956725 3.827547 2.506482 0.000000 4.716437 6.539936 4.982433 3.596200 6.050574 4.952535 3.475315 2.070139 3.297285 3.957851 2.178556 1.090508 2.827868 2.742213 3.871870 2.922541 4.102265 4.845139 4.110503 2.698781 4.920300 5.215265 4.146928 3.056769 1.771707 0.000000 4.411460 6.608650 2.919619 3.622695 4.318190 4.817328 2.072771 4.640344 5.312911 6.488333 2.172275 3.474529 1.089205 2.713905 3.713958 3.144931 2.922788 4.749965 4.307588 5.464980 4.971512 4.219663 6.337584 2.512149 3.735886 3.792743 0.000000 5.204622 6.835103 2.758917 2.442341 4.635531 4.445069 2.094989 4.127461 5.063924 6.143331 2.185287 2.721412 1.089517 2.887960 4.243954 2.870307 2.485778 5.240324 4.182402 4.938956 5.191074 3.992709 6.129449 3.040329 2.924696 2.602030 1.782249 0.000000 4.909908 4.859011 4.907725 4.461075 6.807480 6.480812 4.122960 4.101499 5.342695 5.547881 2.720391 3.163674 2.748974 2.150539 3.372538 1.083252 4.719622 3.862212 2.128644 4.281301 3.364348 6.200278 6.019605 3.753269 3.966022 2.627320 3.051214 2.243775 0.000000 2.804920 2.863922 8.503054 8.445903 9.319218 9.255432 6.924759 5.179368 5.715539 4.931513 4.718073 5.522019 5.793802 3.424758 2.154956 3.860382 8.133864 1.081177 3.404980 4.669754 2.154273 9.267589 5.533257 4.736605 6.504261 5.779877 5.627719 6.253181 4.943315 0.000000 5.622313 2.878136 7.135645 6.895880 9.093765 8.895218 6.432304 5.661938 6.892575 6.349450 4.683435 5.197285 4.984891 3.423561 3.857639 2.152677 7.109832 3.403897 1.081984 5.288033 2.154856 8.600838 7.182087 5.529570 6.169022 4.666092 4.958862 4.631353 2.454559 4.299936 0.000000 4.193602 5.315836 7.418009 6.213873 8.270141 7.189984 5.676483 2.129681 3.235448 2.154881 3.559117 2.843085 4.830132 3.147556 3.396877 3.360922 6.570946 3.850924 3.818064 1.078376 4.028459 7.615262 3.156766 4.102684 3.773528 2.628170 5.514104 4.839052 3.742268 4.507241 4.460182 0.000000 8.245836 11.350976 2.621700 2.613511 2.014503 2.014306 3.309040 6.806333 6.982542 8.953475 5.613877 5.615668 4.568992 6.987180 8.102351 7.416231 2.188049 9.370214 8.769707 8.072423 9.643896 1.089747 8.302037 5.690215 4.772589 5.912373 5.018779 4.616403 6.832707 10.231883 9.243409 8.415334 0.000000 4.294706 8.300202 8.815285 7.712374 8.273565 7.067591 6.589407 3.134949 2.099964 2.153068 5.133115 4.481621 6.528756 5.494635 5.185339 6.563934 7.636154 6.022128 7.260164 3.140928 7.003309 7.975995 1.078725 4.722777 4.689155 5.189758 7.182914 7.090456 7.066741 6.137615 8.179062 4.170018 8.920804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216919 0.1184653 0.0997558 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= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.82D-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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576091592 -2061.67576092 1 2.055418302251e+03 -9.482379471866e+03 3.056973982657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 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. 10539 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= 780000000 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= 2.20D+02 5.70D+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= 5.04D+01 1.15D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.77D-01 5.56D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.32D-03 4.36D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.91D-06 2.59D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.39D-08 1.15D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-11 4.53D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.85D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 664 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.807 15.358 270.734 2.400 46.262 240.742 336.969 14.082 287.720 3.983 56.003 266.493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88039.900S Wed Sep 1 08:18:03 2021 6.67861029e-01 -2.44205669e+00 -1.48698613e+00 3.19806997e+02 1.53583577e+01 2.70734177e+02 2.39984666e+00 4.62616761e+01 2.40742297e+02 -5.9453 0.0015 0.0022 0.0029 5.9281 10.1590 21.9178 25.0919 27.9789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5199 24.3958 27.9494 35.1538 42.4782 63.9534 73.2735 85.2257 95.1301 126.7193 138.7702 159.5164 168.2013 178.4048 209.7988 213.6922 240.7507 311.2106 340.5464 350.9115 368.8320 393.4445 399.0264 413.0598 431.8903 452.0381 489.8181 523.7743 531.2797 569.4640 580.5520 587.6396 661.8020 664.1861 688.0476 708.0452 719.3251 736.4103 757.0137 816.3289 833.3968 842.6419 883.0917 884.2923 904.3385 905.3832 911.2412 977.1892 984.2707 991.7093 998.6557 1032.0548 1047.7210 1050.6428 1063.4991 1096.6985 1105.7733 1117.0088 1126.8688 1137.7854 1173.8842 1188.1321 1222.1403 1236.0506 1278.4411 1282.2107 1291.4861 1305.6441 1312.6968 1328.7800 1362.5404 1367.2350 1369.1844 1391.5851 1401.7240 1412.1854 1425.7413 1450.8216 1471.7540 1490.8102 1498.3692 1505.7900 1537.5468 1594.0287 1623.5395 3082.1639 3091.6541 3100.0457 3144.0664 3144.7229 3153.0941 3193.2691 3211.3984 3216.6178 3261.0242 3269.8456 11.5687 11.1117 10.9539 9.3232 8.8255 5.7803 10.9750 7.7585 5.9979 9.5106 10.5611 7.6785 5.8985 7.3954 11.4125 12.1828 4.1334 5.4810 8.0113 14.1711 3.4280 3.5230 7.9884 9.7236 4.5289 5.4486 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-0.000003622 0.000004449 -0.000001511 -0.000001225 -0.000000836 -0.000000760 -0.000000656 0.000000788 0.000002355 0.000000962 0.000002144 0.000000372 -0.000000790 -0.000002497 0.000005642 0.000003755 -0.000002112 0.000001534 0.000002398 -0.000002803 -0.000003386 -0.000002898 0.000003774 0.000002645 0.000001130 -0.000000030 0.000003543 0.000001718 0.000005501 0.000002441 0.000004708 -0.000006659 -0.000000212 -0.000001515 0.000007912 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 1-Sep-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/CONF253/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 CONF253 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 2308.3443048305 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 -0.0420867275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394658 0.000000 7.015141 9.282760 0.000000 6.901934 9.198527 2.184877 0.000000 7.122348 10.800297 2.785824 3.543264 0.000000 6.999407 10.716246 3.544661 2.780155 2.203651 0.000000 5.051352 8.200020 2.255579 2.255533 2.761153 2.754170 0.000000 3.590441 6.695568 6.225517 5.008653 6.502738 5.328835 4.186128 0.000000 3.637333 7.637164 6.765305 5.626154 6.470085 5.247241 4.575947 1.361704 0.000000 3.901314 6.574587 8.377963 7.188175 8.539497 7.355435 6.301602 2.194118 2.261474 0.000000 3.148599 6.083035 4.284518 3.836785 5.051052 4.663897 2.397847 2.484221 3.253264 4.342626 0.000000 3.976931 6.749888 4.832047 3.638219 5.452923 4.410485 2.942286 1.457381 2.462225 3.608739 1.543712 0.000000 4.396665 6.804542 2.829901 2.843051 4.135568 4.136084 1.464691 3.811882 4.544999 5.814326 1.526548 2.516347 0.000000 2.763049 4.567759 5.313845 5.032301 6.411781 6.167913 3.753551 3.010468 3.962143 4.271810 1.516414 2.522732 2.514689 0.000000 1.766376 4.010085 6.489192 6.328613 7.283435 7.128605 4.804004 3.455882 4.125834 4.049210 2.564259 3.495591 3.712638 1.400139 0.000000 4.036819 4.016082 5.502806 5.184762 7.125890 6.871010 4.410423 3.852551 5.024916 5.025377 2.531111 3.208272 2.994529 1.401994 2.384465 0.000000 6.374887 9.164722 1.378686 1.379220 2.366949 2.364796 1.333905 5.152445 5.583829 7.332659 3.562673 3.818811 2.393397 4.848797 6.015132 5.248696 0.000000 2.691823 2.719319 7.584816 7.477007 8.588699 8.481706 6.081609 4.529728 5.258433 4.652228 3.851884 4.676660 4.866530 2.449491 1.393107 2.779239 7.236088 0.000000 4.540522 2.730537 6.741580 6.516930 8.449065 8.258966 5.766350 4.841835 5.998896 5.535228 3.825541 4.459308 4.330022 2.446462 2.775669 1.389545 6.597821 2.423383 0.000000 3.739193 5.993051 7.310822 6.098625 7.798234 6.654850 5.364032 1.343720 2.209006 1.327917 3.339396 2.520923 4.738483 3.261683 3.400785 3.869309 6.334216 4.116007 4.515853 0.000000 3.987977 1.762350 7.671500 7.534303 9.086128 8.958635 6.463985 5.107753 6.078595 5.353305 4.320799 5.048517 5.091594 2.805421 2.387684 2.389131 7.462991 1.387443 1.389881 4.606770 0.000000 7.194380 10.544202 2.361926 2.357891 1.364709 1.365206 2.371264 5.925017 6.047078 8.052468 4.686030 4.778117 3.748481 6.100424 7.143888 6.667404 1.538765 8.444568 8.034676 7.213556 8.813996 0.000000 3.787771 7.516506 8.018359 6.872370 7.760013 6.549086 5.830043 2.094791 1.321289 1.362083 4.220685 3.494570 5.641375 4.550850 4.384966 5.553909 6.872758 5.267785 6.288083 2.099224 6.145407 7.367825 0.000000 2.593957 6.549723 4.597873 4.360333 4.783087 4.543263 2.496735 2.681006 2.983188 4.361795 1.090339 2.147169 2.115290 2.142198 2.665740 3.410896 3.809801 4.053544 4.582437 3.634757 4.814991 4.662785 3.966308 0.000000 4.668763 7.817948 4.451857 3.046690 4.729545 3.418278 2.554949 2.067566 2.602520 4.233188 2.175897 1.088634 2.699450 3.465626 4.435534 4.162173 3.245847 5.687896 5.470627 3.316429 6.100926 3.956725 3.827547 2.506482 0.000000 4.716437 6.539936 4.982433 3.596200 6.050574 4.952535 3.475315 2.070139 3.297285 3.957851 2.178556 1.090508 2.827868 2.742213 3.871870 2.922541 4.102265 4.845139 4.110503 2.698781 4.920300 5.215265 4.146928 3.056769 1.771707 0.000000 4.411460 6.608650 2.919619 3.622695 4.318190 4.817328 2.072771 4.640344 5.312911 6.488333 2.172275 3.474529 1.089205 2.713905 3.713958 3.144931 2.922788 4.749965 4.307588 5.464980 4.971512 4.219663 6.337584 2.512149 3.735886 3.792743 0.000000 5.204622 6.835103 2.758917 2.442341 4.635531 4.445069 2.094989 4.127461 5.063924 6.143331 2.185287 2.721412 1.089517 2.887960 4.243954 2.870307 2.485778 5.240324 4.182402 4.938956 5.191074 3.992709 6.129449 3.040329 2.924696 2.602030 1.782249 0.000000 4.909908 4.859011 4.907725 4.461075 6.807480 6.480812 4.122960 4.101499 5.342695 5.547881 2.720391 3.163674 2.748974 2.150539 3.372538 1.083252 4.719622 3.862212 2.128644 4.281301 3.364348 6.200278 6.019605 3.753269 3.966022 2.627320 3.051214 2.243775 0.000000 2.804920 2.863922 8.503054 8.445903 9.319218 9.255432 6.924759 5.179368 5.715539 4.931513 4.718073 5.522019 5.793802 3.424758 2.154956 3.860382 8.133864 1.081177 3.404980 4.669754 2.154273 9.267589 5.533257 4.736605 6.504261 5.779877 5.627719 6.253181 4.943315 0.000000 5.622313 2.878136 7.135645 6.895880 9.093765 8.895218 6.432304 5.661938 6.892575 6.349450 4.683435 5.197285 4.984891 3.423561 3.857639 2.152677 7.109832 3.403897 1.081984 5.288033 2.154856 8.600838 7.182087 5.529570 6.169022 4.666092 4.958862 4.631353 2.454559 4.299936 0.000000 4.193602 5.315836 7.418009 6.213873 8.270141 7.189984 5.676483 2.129681 3.235448 2.154881 3.559117 2.843085 4.830132 3.147556 3.396877 3.360922 6.570946 3.850924 3.818064 1.078376 4.028459 7.615262 3.156766 4.102684 3.773528 2.628170 5.514104 4.839052 3.742268 4.507241 4.460182 0.000000 8.245836 11.350976 2.621700 2.613511 2.014503 2.014306 3.309040 6.806333 6.982542 8.953475 5.613877 5.615668 4.568992 6.987180 8.102351 7.416231 2.188049 9.370214 8.769707 8.072423 9.643896 1.089747 8.302037 5.690215 4.772589 5.912373 5.018779 4.616403 6.832707 10.231883 9.243409 8.415334 0.000000 4.294706 8.300202 8.815285 7.712374 8.273565 7.067591 6.589407 3.134949 2.099964 2.153068 5.133115 4.481621 6.528756 5.494635 5.185339 6.563934 7.636154 6.022128 7.260164 3.140928 7.003309 7.975995 1.078725 4.722777 4.689155 5.189758 7.182914 7.090456 7.066741 6.137615 8.179062 4.170018 8.920804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216919 0.1184653 0.0997558 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= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.82D-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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576091590 -2061.67576092 1 2.055418301840e+03 -9.482379471759e+03 3.056973982961e+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. PT845.200S Wed Sep 1 08:18:44 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Wavefunction tetraconazole CONF253 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6757609 RMSD=3.145e-09 Dipole=1.1027995,2.0821885,1.7518937 Quadrupole=-3.6773618,-4.9513132,8.628675,-2.2730741,5.2871652,2.7955483 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9688749759 -0.6167917417 -2.2398341964 0 -4.9430530098 3.1323728813 0.2502178564 0 4.174844012 1.4053945118 0.4763550072 0 3.5089183385 -0.0879080015 1.9255890704 0 5.0780205803 -0.6231939384 -1.2058809143 0 4.3946652717 -2.1254711038 0.2543475734 0 2.591588344 -0.0802802579 -0.1349631633 0 -0.9045398706 -2.1783998172 0.8130072179 0 -0.7270258697 -3.2292513247 -0.0346002443 0 -2.8863662977 -3.1009872486 0.6249923687 0 0.1971071227 -0.110089855 -0.0115048891 0 0.1570040251 -1.2129437731 1.0679174395 0 1.4351868367 0.762892732 0.1766701119 0 -1.0734213452 0.7174920478 0.0078957476 0 -2.1038060568 0.5564853885 -0.9263276448 0 -1.2943552035 1.6480603833 1.0329901023 0 3.7040336244 0.1133608821 0.5751567805 0 -3.2888554231 1.2865920411 -0.8684513224 0 -2.4623411422 2.3956001595 1.1214636468 0 -2.1954930083 -2.1119824917 1.1799040256 0 -3.4486302534 2.2024858268 0.1614065801 0 4.8246135498 -0.8369343675 0.1179510526 0 -1.9396464434 -3.7486128188 -0.1095632443 0 0.3002130365 -0.5940080333 -0.9831180329 0 1.1004784398 -1.755665568 1.0887360474 0 -0.0185840465 -0.7760344288 2.0515269557 0 1.4382912589 1.597758368 -0.5228700824 0 1.5251848854 1.1360284602 1.1963352585 0 -0.5370077792 1.7868205015 1.7949645928 0 -4.0648676317 1.1361368783 -1.6060903093 0 -2.6018694758 3.107625294 1.9241104094 0 -2.5745251905 -1.3517564896 1.8441973554 0 5.7358896413 -0.6893020127 0.6970272295 0 -2.1465880086 -4.6239537104 -0.7050469032 Gaussian 16 1-Sep-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/CONF253/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 CONF253 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 2308.3443048305 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 -0.0420867275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394658 0.000000 7.015141 9.282760 0.000000 6.901934 9.198527 2.184877 0.000000 7.122348 10.800297 2.785824 3.543264 0.000000 6.999407 10.716246 3.544661 2.780155 2.203651 0.000000 5.051352 8.200020 2.255579 2.255533 2.761153 2.754170 0.000000 3.590441 6.695568 6.225517 5.008653 6.502738 5.328835 4.186128 0.000000 3.637333 7.637164 6.765305 5.626154 6.470085 5.247241 4.575947 1.361704 0.000000 3.901314 6.574587 8.377963 7.188175 8.539497 7.355435 6.301602 2.194118 2.261474 0.000000 3.148599 6.083035 4.284518 3.836785 5.051052 4.663897 2.397847 2.484221 3.253264 4.342626 0.000000 3.976931 6.749888 4.832047 3.638219 5.452923 4.410485 2.942286 1.457381 2.462225 3.608739 1.543712 0.000000 4.396665 6.804542 2.829901 2.843051 4.135568 4.136084 1.464691 3.811882 4.544999 5.814326 1.526548 2.516347 0.000000 2.763049 4.567759 5.313845 5.032301 6.411781 6.167913 3.753551 3.010468 3.962143 4.271810 1.516414 2.522732 2.514689 0.000000 1.766376 4.010085 6.489192 6.328613 7.283435 7.128605 4.804004 3.455882 4.125834 4.049210 2.564259 3.495591 3.712638 1.400139 0.000000 4.036819 4.016082 5.502806 5.184762 7.125890 6.871010 4.410423 3.852551 5.024916 5.025377 2.531111 3.208272 2.994529 1.401994 2.384465 0.000000 6.374887 9.164722 1.378686 1.379220 2.366949 2.364796 1.333905 5.152445 5.583829 7.332659 3.562673 3.818811 2.393397 4.848797 6.015132 5.248696 0.000000 2.691823 2.719319 7.584816 7.477007 8.588699 8.481706 6.081609 4.529728 5.258433 4.652228 3.851884 4.676660 4.866530 2.449491 1.393107 2.779239 7.236088 0.000000 4.540522 2.730537 6.741580 6.516930 8.449065 8.258966 5.766350 4.841835 5.998896 5.535228 3.825541 4.459308 4.330022 2.446462 2.775669 1.389545 6.597821 2.423383 0.000000 3.739193 5.993051 7.310822 6.098625 7.798234 6.654850 5.364032 1.343720 2.209006 1.327917 3.339396 2.520923 4.738483 3.261683 3.400785 3.869309 6.334216 4.116007 4.515853 0.000000 3.987977 1.762350 7.671500 7.534303 9.086128 8.958635 6.463985 5.107753 6.078595 5.353305 4.320799 5.048517 5.091594 2.805421 2.387684 2.389131 7.462991 1.387443 1.389881 4.606770 0.000000 7.194380 10.544202 2.361926 2.357891 1.364709 1.365206 2.371264 5.925017 6.047078 8.052468 4.686030 4.778117 3.748481 6.100424 7.143888 6.667404 1.538765 8.444568 8.034676 7.213556 8.813996 0.000000 3.787771 7.516506 8.018359 6.872370 7.760013 6.549086 5.830043 2.094791 1.321289 1.362083 4.220685 3.494570 5.641375 4.550850 4.384966 5.553909 6.872758 5.267785 6.288083 2.099224 6.145407 7.367825 0.000000 2.593957 6.549723 4.597873 4.360333 4.783087 4.543263 2.496735 2.681006 2.983188 4.361795 1.090339 2.147169 2.115290 2.142198 2.665740 3.410896 3.809801 4.053544 4.582437 3.634757 4.814991 4.662785 3.966308 0.000000 4.668763 7.817948 4.451857 3.046690 4.729545 3.418278 2.554949 2.067566 2.602520 4.233188 2.175897 1.088634 2.699450 3.465626 4.435534 4.162173 3.245847 5.687896 5.470627 3.316429 6.100926 3.956725 3.827547 2.506482 0.000000 4.716437 6.539936 4.982433 3.596200 6.050574 4.952535 3.475315 2.070139 3.297285 3.957851 2.178556 1.090508 2.827868 2.742213 3.871870 2.922541 4.102265 4.845139 4.110503 2.698781 4.920300 5.215265 4.146928 3.056769 1.771707 0.000000 4.411460 6.608650 2.919619 3.622695 4.318190 4.817328 2.072771 4.640344 5.312911 6.488333 2.172275 3.474529 1.089205 2.713905 3.713958 3.144931 2.922788 4.749965 4.307588 5.464980 4.971512 4.219663 6.337584 2.512149 3.735886 3.792743 0.000000 5.204622 6.835103 2.758917 2.442341 4.635531 4.445069 2.094989 4.127461 5.063924 6.143331 2.185287 2.721412 1.089517 2.887960 4.243954 2.870307 2.485778 5.240324 4.182402 4.938956 5.191074 3.992709 6.129449 3.040329 2.924696 2.602030 1.782249 0.000000 4.909908 4.859011 4.907725 4.461075 6.807480 6.480812 4.122960 4.101499 5.342695 5.547881 2.720391 3.163674 2.748974 2.150539 3.372538 1.083252 4.719622 3.862212 2.128644 4.281301 3.364348 6.200278 6.019605 3.753269 3.966022 2.627320 3.051214 2.243775 0.000000 2.804920 2.863922 8.503054 8.445903 9.319218 9.255432 6.924759 5.179368 5.715539 4.931513 4.718073 5.522019 5.793802 3.424758 2.154956 3.860382 8.133864 1.081177 3.404980 4.669754 2.154273 9.267589 5.533257 4.736605 6.504261 5.779877 5.627719 6.253181 4.943315 0.000000 5.622313 2.878136 7.135645 6.895880 9.093765 8.895218 6.432304 5.661938 6.892575 6.349450 4.683435 5.197285 4.984891 3.423561 3.857639 2.152677 7.109832 3.403897 1.081984 5.288033 2.154856 8.600838 7.182087 5.529570 6.169022 4.666092 4.958862 4.631353 2.454559 4.299936 0.000000 4.193602 5.315836 7.418009 6.213873 8.270141 7.189984 5.676483 2.129681 3.235448 2.154881 3.559117 2.843085 4.830132 3.147556 3.396877 3.360922 6.570946 3.850924 3.818064 1.078376 4.028459 7.615262 3.156766 4.102684 3.773528 2.628170 5.514104 4.839052 3.742268 4.507241 4.460182 0.000000 8.245836 11.350976 2.621700 2.613511 2.014503 2.014306 3.309040 6.806333 6.982542 8.953475 5.613877 5.615668 4.568992 6.987180 8.102351 7.416231 2.188049 9.370214 8.769707 8.072423 9.643896 1.089747 8.302037 5.690215 4.772589 5.912373 5.018779 4.616403 6.832707 10.231883 9.243409 8.415334 0.000000 4.294706 8.300202 8.815285 7.712374 8.273565 7.067591 6.589407 3.134949 2.099964 2.153068 5.133115 4.481621 6.528756 5.494635 5.185339 6.563934 7.636154 6.022128 7.260164 3.140928 7.003309 7.975995 1.078725 4.722777 4.689155 5.189758 7.182914 7.090456 7.066741 6.137615 8.179062 4.170018 8.920804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216919 0.1184653 0.0997558 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= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.82D-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= 599 598 598 598 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576091590 -2061.67576092 1 2.055418301840e+03 -9.482379471759e+03 3.056973982961e+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 4.9786 249.03 0.0116 0.000 93 95 0.16175 93 96 -0.34655 94 95 0.54162 94 96 0.20841 -2061.49280007 2 Singlet-A 5.5072 225.13 0.0975 0.000 93 95 0.36365 94 95 -0.25815 94 96 0.53301 3 Singlet-A 5.6925 217.80 0.0004 0.000 94 97 0.55259 94 98 -0.41559 4 Singlet-A 5.7993 213.79 0.0225 0.000 92 95 0.59300 92 96 -0.10154 93 95 -0.31047 94 96 0.17877 5 Singlet-A 5.8697 211.23 0.1652 0.000 92 95 0.10472 92 96 0.50947 93 96 -0.42591 94 95 -0.17434 6 Singlet-A 5.9945 206.83 0.0325 0.000 92 96 0.20057 92 98 -0.10136 93 97 0.44176 93 98 -0.33848 94 97 -0.20101 94 98 -0.24648 7 Singlet-A 6.0012 206.60 0.0619 0.000 92 96 -0.18392 93 96 -0.10261 93 97 0.29601 93 98 -0.21424 94 97 0.30661 94 98 0.42865 8 Singlet-A 6.0959 203.39 0.2623 0.000 92 95 0.34550 93 95 0.46367 94 96 -0.34166 9 Singlet-A 6.1760 200.75 0.5014 0.000 90 95 -0.12294 92 96 0.36734 93 96 0.37671 94 95 0.27539 94 97 0.19889 94 98 0.22324 94 99 -0.10007 10 Singlet-A 6.3053 196.64 0.0132 0.000 91 95 0.48428 91 97 -0.32569 91 98 -0.32298 93 97 -0.11655 93 98 -0.14211 PT43991.100S Wed Sep 1 08:49:26 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Electronic spectrum tetraconazole CONF253 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6757609 RMSD=3.051e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9688749759 -0.6167917417 -2.2398341964 0 -4.9430530098 3.1323728813 0.2502178564 0 4.174844012 1.4053945118 0.4763550072 0 3.5089183385 -0.0879080015 1.9255890704 0 5.0780205803 -0.6231939384 -1.2058809143 0 4.3946652717 -2.1254711038 0.2543475734 0 2.591588344 -0.0802802579 -0.1349631633 0 -0.9045398706 -2.1783998172 0.8130072179 0 -0.7270258697 -3.2292513247 -0.0346002443 0 -2.8863662977 -3.1009872486 0.6249923687 0 0.1971071227 -0.110089855 -0.0115048891 0 0.1570040251 -1.2129437731 1.0679174395 0 1.4351868367 0.762892732 0.1766701119 0 -1.0734213452 0.7174920478 0.0078957476 0 -2.1038060568 0.5564853885 -0.9263276448 0 -1.2943552035 1.6480603833 1.0329901023 0 3.7040336244 0.1133608821 0.5751567805 0 -3.2888554231 1.2865920411 -0.8684513224 0 -2.4623411422 2.3956001595 1.1214636468 0 -2.1954930083 -2.1119824917 1.1799040256 0 -3.4486302534 2.2024858268 0.1614065801 0 4.8246135498 -0.8369343675 0.1179510526 0 -1.9396464434 -3.7486128188 -0.1095632443 0 0.3002130365 -0.5940080333 -0.9831180329 0 1.1004784398 -1.755665568 1.0887360474 0 -0.0185840465 -0.7760344288 2.0515269557 0 1.4382912589 1.597758368 -0.5228700824 0 1.5251848854 1.1360284602 1.1963352585 0 -0.5370077792 1.7868205015 1.7949645928 0 -4.0648676317 1.1361368783 -1.6060903093 0 -2.6018694758 3.107625294 1.9241104094 0 -2.5745251905 -1.3517564896 1.8441973554 0 5.7358896413 -0.6893020127 0.6970272295 0 -2.1465880086 -4.6239537104 -0.7050469032 Gaussian 16 1-Sep-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/CONF253/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 CONF253 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 2308.3443048305 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 -0.0420867275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394658 0.000000 7.015141 9.282760 0.000000 6.901934 9.198527 2.184877 0.000000 7.122348 10.800297 2.785824 3.543264 0.000000 6.999407 10.716246 3.544661 2.780155 2.203651 0.000000 5.051352 8.200020 2.255579 2.255533 2.761153 2.754170 0.000000 3.590441 6.695568 6.225517 5.008653 6.502738 5.328835 4.186128 0.000000 3.637333 7.637164 6.765305 5.626154 6.470085 5.247241 4.575947 1.361704 0.000000 3.901314 6.574587 8.377963 7.188175 8.539497 7.355435 6.301602 2.194118 2.261474 0.000000 3.148599 6.083035 4.284518 3.836785 5.051052 4.663897 2.397847 2.484221 3.253264 4.342626 0.000000 3.976931 6.749888 4.832047 3.638219 5.452923 4.410485 2.942286 1.457381 2.462225 3.608739 1.543712 0.000000 4.396665 6.804542 2.829901 2.843051 4.135568 4.136084 1.464691 3.811882 4.544999 5.814326 1.526548 2.516347 0.000000 2.763049 4.567759 5.313845 5.032301 6.411781 6.167913 3.753551 3.010468 3.962143 4.271810 1.516414 2.522732 2.514689 0.000000 1.766376 4.010085 6.489192 6.328613 7.283435 7.128605 4.804004 3.455882 4.125834 4.049210 2.564259 3.495591 3.712638 1.400139 0.000000 4.036819 4.016082 5.502806 5.184762 7.125890 6.871010 4.410423 3.852551 5.024916 5.025377 2.531111 3.208272 2.994529 1.401994 2.384465 0.000000 6.374887 9.164722 1.378686 1.379220 2.366949 2.364796 1.333905 5.152445 5.583829 7.332659 3.562673 3.818811 2.393397 4.848797 6.015132 5.248696 0.000000 2.691823 2.719319 7.584816 7.477007 8.588699 8.481706 6.081609 4.529728 5.258433 4.652228 3.851884 4.676660 4.866530 2.449491 1.393107 2.779239 7.236088 0.000000 4.540522 2.730537 6.741580 6.516930 8.449065 8.258966 5.766350 4.841835 5.998896 5.535228 3.825541 4.459308 4.330022 2.446462 2.775669 1.389545 6.597821 2.423383 0.000000 3.739193 5.993051 7.310822 6.098625 7.798234 6.654850 5.364032 1.343720 2.209006 1.327917 3.339396 2.520923 4.738483 3.261683 3.400785 3.869309 6.334216 4.116007 4.515853 0.000000 3.987977 1.762350 7.671500 7.534303 9.086128 8.958635 6.463985 5.107753 6.078595 5.353305 4.320799 5.048517 5.091594 2.805421 2.387684 2.389131 7.462991 1.387443 1.389881 4.606770 0.000000 7.194380 10.544202 2.361926 2.357891 1.364709 1.365206 2.371264 5.925017 6.047078 8.052468 4.686030 4.778117 3.748481 6.100424 7.143888 6.667404 1.538765 8.444568 8.034676 7.213556 8.813996 0.000000 3.787771 7.516506 8.018359 6.872370 7.760013 6.549086 5.830043 2.094791 1.321289 1.362083 4.220685 3.494570 5.641375 4.550850 4.384966 5.553909 6.872758 5.267785 6.288083 2.099224 6.145407 7.367825 0.000000 2.593957 6.549723 4.597873 4.360333 4.783087 4.543263 2.496735 2.681006 2.983188 4.361795 1.090339 2.147169 2.115290 2.142198 2.665740 3.410896 3.809801 4.053544 4.582437 3.634757 4.814991 4.662785 3.966308 0.000000 4.668763 7.817948 4.451857 3.046690 4.729545 3.418278 2.554949 2.067566 2.602520 4.233188 2.175897 1.088634 2.699450 3.465626 4.435534 4.162173 3.245847 5.687896 5.470627 3.316429 6.100926 3.956725 3.827547 2.506482 0.000000 4.716437 6.539936 4.982433 3.596200 6.050574 4.952535 3.475315 2.070139 3.297285 3.957851 2.178556 1.090508 2.827868 2.742213 3.871870 2.922541 4.102265 4.845139 4.110503 2.698781 4.920300 5.215265 4.146928 3.056769 1.771707 0.000000 4.411460 6.608650 2.919619 3.622695 4.318190 4.817328 2.072771 4.640344 5.312911 6.488333 2.172275 3.474529 1.089205 2.713905 3.713958 3.144931 2.922788 4.749965 4.307588 5.464980 4.971512 4.219663 6.337584 2.512149 3.735886 3.792743 0.000000 5.204622 6.835103 2.758917 2.442341 4.635531 4.445069 2.094989 4.127461 5.063924 6.143331 2.185287 2.721412 1.089517 2.887960 4.243954 2.870307 2.485778 5.240324 4.182402 4.938956 5.191074 3.992709 6.129449 3.040329 2.924696 2.602030 1.782249 0.000000 4.909908 4.859011 4.907725 4.461075 6.807480 6.480812 4.122960 4.101499 5.342695 5.547881 2.720391 3.163674 2.748974 2.150539 3.372538 1.083252 4.719622 3.862212 2.128644 4.281301 3.364348 6.200278 6.019605 3.753269 3.966022 2.627320 3.051214 2.243775 0.000000 2.804920 2.863922 8.503054 8.445903 9.319218 9.255432 6.924759 5.179368 5.715539 4.931513 4.718073 5.522019 5.793802 3.424758 2.154956 3.860382 8.133864 1.081177 3.404980 4.669754 2.154273 9.267589 5.533257 4.736605 6.504261 5.779877 5.627719 6.253181 4.943315 0.000000 5.622313 2.878136 7.135645 6.895880 9.093765 8.895218 6.432304 5.661938 6.892575 6.349450 4.683435 5.197285 4.984891 3.423561 3.857639 2.152677 7.109832 3.403897 1.081984 5.288033 2.154856 8.600838 7.182087 5.529570 6.169022 4.666092 4.958862 4.631353 2.454559 4.299936 0.000000 4.193602 5.315836 7.418009 6.213873 8.270141 7.189984 5.676483 2.129681 3.235448 2.154881 3.559117 2.843085 4.830132 3.147556 3.396877 3.360922 6.570946 3.850924 3.818064 1.078376 4.028459 7.615262 3.156766 4.102684 3.773528 2.628170 5.514104 4.839052 3.742268 4.507241 4.460182 0.000000 8.245836 11.350976 2.621700 2.613511 2.014503 2.014306 3.309040 6.806333 6.982542 8.953475 5.613877 5.615668 4.568992 6.987180 8.102351 7.416231 2.188049 9.370214 8.769707 8.072423 9.643896 1.089747 8.302037 5.690215 4.772589 5.912373 5.018779 4.616403 6.832707 10.231883 9.243409 8.415334 0.000000 4.294706 8.300202 8.815285 7.712374 8.273565 7.067591 6.589407 3.134949 2.099964 2.153068 5.133115 4.481621 6.528756 5.494635 5.185339 6.563934 7.636154 6.022128 7.260164 3.140928 7.003309 7.975995 1.078725 4.722777 4.689155 5.189758 7.182914 7.090456 7.066741 6.137615 8.179062 4.170018 8.920804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216919 0.1184653 0.0997558 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= 1.06D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.74D-07 NBFU= 1009 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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67885033730 -2061.75957800966 -0.080727672360 -2061.75946372552 0.000114284143 -2061.76032101176 -0.000857286237 -2061.76038044390 -0.000059432143 -2061.76038390558 -0.000003461681 -2061.76038477291 -0.000000867333 -2061.76038481987 -0.000000046955 -2061.76038482810 -0.000000008235 -2061.76038482857 -0.000000000465 -2061.76038482864 -0.000000000075 -2061.76038482873 -0.000000000088 -2061.76038483 12 2.054998393313e+03 -9.482609961342e+03 3.057539757157e+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. PT37118.900S Wed Sep 1 09:15:20 2021 GINC-CIBELES2-307 PAULAPLA 01-Sep-2021 0 Single Point tetraconazole CONF253 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7603848 RMSD=5.410e-09 Dipole=1.1074476,2.0369392,1.7087394 Quadrupole=-3.9149883,-4.7799624,8.6949507,-2.2019395,4.991236,2.6697598 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9688749759 -0.6167917417 -2.2398341964 0 -4.9430530098 3.1323728813 0.2502178564 0 4.174844012 1.4053945118 0.4763550072 0 3.5089183385 -0.0879080015 1.9255890704 0 5.0780205803 -0.6231939384 -1.2058809143 0 4.3946652717 -2.1254711038 0.2543475734 0 2.591588344 -0.0802802579 -0.1349631633 0 -0.9045398706 -2.1783998172 0.8130072179 0 -0.7270258697 -3.2292513247 -0.0346002443 0 -2.8863662977 -3.1009872486 0.6249923687 0 0.1971071227 -0.110089855 -0.0115048891 0 0.1570040251 -1.2129437731 1.0679174395 0 1.4351868367 0.762892732 0.1766701119 0 -1.0734213452 0.7174920478 0.0078957476 0 -2.1038060568 0.5564853885 -0.9263276448 0 -1.2943552035 1.6480603833 1.0329901023 0 3.7040336244 0.1133608821 0.5751567805 0 -3.2888554231 1.2865920411 -0.8684513224 0 -2.4623411422 2.3956001595 1.1214636468 0 -2.1954930083 -2.1119824917 1.1799040256 0 -3.4486302534 2.2024858268 0.1614065801 0 4.8246135498 -0.8369343675 0.1179510526 0 -1.9396464434 -3.7486128188 -0.1095632443 0 0.3002130365 -0.5940080333 -0.9831180329 0 1.1004784398 -1.755665568 1.0887360474 0 -0.0185840465 -0.7760344288 2.0515269557 0 1.4382912589 1.597758368 -0.5228700824 0 1.5251848854 1.1360284602 1.1963352585 0 -0.5370077792 1.7868205015 1.7949645928 0 -4.0648676317 1.1361368783 -1.6060903093 0 -2.6018694758 3.107625294 1.9241104094 0 -2.5745251905 -1.3517564896 1.8441973554 0 5.7358896413 -0.6893020127 0.6970272295 0 -2.1465880086 -4.6239537104 -0.7050469032