Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization triflumizole_E CONF185 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950910/Gau-23894.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950910/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF185/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF185 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7306 1.3366 1.3443 1.3345 1.4067 1.4206 1.3925 1.3814 1.3696 1.2652 1.3922 1.2958 1.3768 1.5064 1.0973 1.0928 1.5193 1.0922 1.0969 1.3993 1.3918 1.5214 1.093 1.0937 1.3879 1.4974 1.3833 1.0817 1.3833 1.0807 1.353 1.0751 1.0914 1.0898 1.0912 1.0769 1.3846 1.0812 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.6231 126.2687 127.2087 106.516 121.1197 105.5774 117.5417 116.0462 126.4033 106.9607 111.7338 112.2082 110.3085 108.8804 106.7464 112.564 106.2048 110.5487 109.7984 110.5239 106.9592 120.9748 120.1083 118.8408 111.2223 109.0321 110.3988 109.8877 109.4094 106.7886 120.4564 119.4515 120.0813 120.9172 119.3993 119.6834 119.4759 120.8688 119.6546 105.3574 122.628 132.0141 111.4392 111.0529 111.5208 107.487 107.6331 107.5049 111.7892 123.1977 125.0107 106.6997 106.8949 112.3127 106.616 111.5985 112.3375 119.3883 119.8556 120.7557 119.3237 119.7557 120.9205 110.7592 121.646 127.5946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 158.9176 -80.2719 39.5817 -86.2616 153.5581 37.8785 4.1995 -174.7884 -174.7368 6.2753 -179.207 1.0112 -0.0906 -179.8723 179.0019 -0.4643 -0.1036 -179.5699 -178.6654 0.2048 -98.013 85.1969 0.2484 179.7031 -0.3094 179.816 64.2288 -57.4839 -174.3091 -114.6563 123.6311 6.8058 -177.1698 -55.8389 61.1787 -59.0853 62.2457 179.2633 58.6763 -179.9927 -62.9751 -177.0179 4.1817 -0.1879 -178.9883 177.1839 -2.8835 0.3257 -179.7416 58.8498 178.6562 -61.46 -61.9796 57.8269 177.7106 -178.9241 -59.1177 60.7661 0.0754 -179.6169 178.8683 -0.8241 -60.4643 59.3071 178.9884 120.7307 -119.4979 0.1834 -0.3477 179.4141 179.7198 -0.5183 -179.9858 -0.0965 -0.2896 179.5996 0.2458 -179.8889 179.9984 -0.1363 -179.8803 0.231 0.3601 -179.5286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2153.4311466709 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.39D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.49D-07 NBFU= 602 Berny optimization. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00218 0.00449 0.00506 0.00735 0.00927 0.01139 0.01304 0.01659 0.01870 0.02137 0.02158 0.02246 0.02262 0.02276 0.02281 0.02295 0.02303 0.02318 0.02336 0.02463 0.02531 0.03574 0.03774 0.04655 0.04844 0.04963 0.05341 0.05578 0.05597 0.05648 0.07172 0.07438 0.08112 0.10578 0.11113 0.11542 0.11887 0.12097 0.14027 0.14230 0.15631 0.15982 0.15996 0.16000 0.16002 0.16008 0.16019 0.16042 0.16126 0.20833 0.21120 0.21946 0.22413 0.22636 0.23354 0.24037 0.24355 0.24572 0.24723 0.24859 0.24995 0.25030 0.25176 0.25184 0.25590 0.27856 0.29867 0.30137 0.30367 0.31670 0.32115 0.32981 0.33941 0.34080 0.34443 0.34484 0.34538 0.34661 0.34705 0.34836 0.34957 0.35782 0.35851 0.35932 0.36268 0.36372 0.36648 0.38366 0.40480 0.43365 0.44075 0.44379 0.44745 0.46435 0.46710 0.47732 0.47979 0.48346 0.49483 0.50196 0.52731 0.53730 0.54053 0.56225 0.57998 0.65735 0.88350 -4.20494223e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33223 2.56727 2.57266 2.55389 2.69427 2.72706 2.65875 2.63441 2.61011 2.40664 2.65710 2.47234 2.63086 2.85761 2.07206 2.06105 2.88174 2.06469 2.07349 2.65725 2.64343 2.89170 2.06884 2.06770 2.63491 2.83941 2.62482 2.04583 2.62243 2.04280 2.56810 2.03167 2.06871 2.06569 2.06849 2.03450 2.62756 2.04551 2.03771 1.97232 2.20984 2.21561 1.85758 2.10631 1.84140 2.05621 2.02777 2.19921 1.87878 1.93624 1.94746 1.92639 1.89247 1.88239 1.96557 1.83647 1.90815 1.92583 1.93825 1.88537 2.11559 2.09495 2.07089 1.94287 1.89390 1.91757 1.92466 1.91668 1.86649 2.10672 2.09064 2.08545 2.11195 2.07616 2.09498 2.07922 2.10059 2.10335 1.84305 2.12804 2.31210 1.94040 1.93640 1.93979 1.88180 1.88145 1.88148 1.95033 2.14025 2.19258 1.85143 1.85594 1.96493 1.85631 1.95906 1.96748 2.08042 2.09720 2.10553 2.08038 2.08573 2.11707 1.93241 2.12118 2.22960 2.88949 -1.28435 0.81507 -1.42345 2.76112 0.74000 0.02773 -3.11123 -3.13529 0.00893 3.12693 -0.01718 0.00319 -3.14092 -3.12649 0.00905 -0.00283 3.13271 -3.08251 0.05616 -1.81832 1.38787 0.00123 -3.13410 0.00091 -3.13980 1.25113 -0.86439 -2.92275 -1.88758 2.28008 0.22172 -3.11264 -0.99154 1.04351 -1.06630 1.05480 3.08985 1.02384 -3.13825 -1.10319 -3.09411 0.07691 -0.01625 -3.12841 3.09226 -0.06332 0.01362 3.14123 1.03209 3.12614 -1.06379 -1.07101 1.02305 3.11630 -3.12355 -1.02949 1.06376 0.01037 -3.12467 3.12262 -0.01242 -1.09354 0.99418 3.09003 2.07712 -2.11835 -0.02250 -0.00515 3.12777 -3.13261 0.00032 -3.13841 -0.00160 -0.00338 3.13343 -0.00259 3.13805 -3.14128 -0.00065 3.13578 -0.00101 0.00290 -3.13389 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00027 0.00029 0.00030 0.00001 0.00002 0.00001 0.00022 0.00017 0.00019 0.00014 0.00003 0.00002 0.00005 0.00004 -0.00003 0.00003 -0.00005 0.00001 -0.00003 0.00002 -0.00019 -0.00019 0.00003 -0.00003 -0.00000 -0.00001 -0.00004 -0.00007 -0.00007 -0.00010 -0.00012 -0.00012 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00000 0.00002 -0.00000 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00008 -0.00006 -0.00006 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 3.33223 2.56729 2.57266 2.55388 2.69426 2.72706 2.65875 2.63440 2.61010 2.40665 2.65711 2.47232 2.63085 2.85760 2.07206 2.06105 2.88175 2.06469 2.07349 2.65725 2.64344 2.89170 2.06883 2.06770 2.63492 2.83938 2.62481 2.04583 2.62242 2.04279 2.56809 2.03167 2.06871 2.06569 2.06849 2.03450 2.62755 2.04551 2.03771 1.97234 2.20984 2.21562 1.85757 2.10629 1.84141 2.05622 2.02778 2.19918 1.87875 1.93628 1.94745 1.92641 1.89247 1.88238 1.96558 1.83648 1.90814 1.92581 1.93825 1.88538 2.11561 2.09493 2.07089 1.94287 1.89389 1.91758 1.92466 1.91668 1.86649 2.10672 2.09065 2.08545 2.11195 2.07617 2.09498 2.07922 2.10059 2.10336 1.84306 2.12803 2.31209 1.94040 1.93641 1.93979 1.88180 1.88144 1.88148 1.95034 2.14027 2.19256 1.85144 1.85592 1.96493 1.85630 1.95909 1.96748 2.08041 2.09721 2.10553 2.08037 2.08572 2.11708 1.93239 2.12118 2.22961 2.88976 -1.28406 0.81537 -1.42344 2.76115 0.74001 0.02794 -3.11106 -3.13510 0.00908 3.12696 -0.01716 0.00324 -3.14088 -3.12652 0.00909 -0.00288 3.13272 -3.08254 0.05618 -1.81851 1.38768 0.00126 -3.13413 0.00091 -3.13981 1.25109 -0.86446 -2.92282 -1.88768 2.27996 0.22160 -3.11263 -0.99154 1.04352 -1.06629 1.05480 3.08986 1.02385 -3.13824 -1.10319 -3.09410 0.07688 -0.01623 -3.12844 3.09226 -0.06330 0.01362 3.14125 1.03211 3.12617 -1.06377 -1.07096 1.02310 3.11634 -3.12352 -1.02946 1.06379 0.01035 -3.12468 3.12265 -0.01239 -1.09357 0.99416 3.09002 2.07705 -2.11841 -0.02255 -0.00516 3.12779 -3.13263 0.00032 -3.13840 -0.00159 -0.00337 3.13343 -0.00262 3.13802 -3.14131 -0.00066 3.13578 -0.00101 0.00287 -3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001187 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.556889e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7633 1.3585 1.3614 1.3515 1.4257 1.4431 1.407 1.3941 1.3812 1.2735 1.4061 1.3083 1.3922 1.5122 1.0965 1.0907 1.525 1.0926 1.0972 1.4062 1.3988 1.5302 1.0948 1.0942 1.3943 1.5025 1.389 1.0826 1.3877 1.081 1.359 1.0751 1.0947 1.0931 1.0946 1.0766 1.3904 1.0824 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.0059 126.6145 126.945 106.4317 120.6828 105.5046 117.812 116.1825 126.0053 107.6463 110.9386 111.581 110.3742 108.4303 107.8531 112.6191 105.222 109.3287 110.3417 111.0533 108.024 121.2143 120.0318 118.6531 111.3184 108.5126 109.8688 110.2749 109.8176 106.9418 120.7063 119.7849 119.4875 121.0059 118.9555 120.0338 119.1305 120.3552 120.5133 105.5988 121.9275 132.4736 111.1766 110.9478 111.1417 107.8192 107.7989 107.8011 111.746 122.6276 125.6255 106.0794 106.3374 112.5824 106.3587 112.246 112.7285 119.1993 120.1609 120.6379 119.1967 119.5037 121.2991 110.7187 121.5348 127.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 165.5554 -73.5879 46.7002 -81.5575 158.2007 42.3987 1.5887 -178.2605 -179.639 0.5119 179.16 -0.9843 0.1828 -179.9614 -179.1348 0.5186 -0.1621 179.4913 -176.6147 3.218 -104.1823 79.5188 0.0702 -179.5707 0.052 -179.8972 71.6845 -49.5257 -167.4613 -108.1505 130.6392 12.7036 -178.3414 -56.8112 59.7887 -61.0945 60.4357 177.0355 58.6615 -179.8082 -63.2084 -177.2795 4.4066 -0.9309 -179.2448 177.1736 -3.6278 0.7805 179.9791 59.1342 179.1148 -60.9507 -61.3641 58.6165 178.551 -178.9662 -58.9856 60.9489 0.5941 -179.0306 178.913 -0.7116 -62.6551 56.9624 177.0456 119.0103 -121.3723 -1.289 -0.2952 179.2082 -179.4853 0.0182 -179.8176 -0.0919 -0.1936 179.5321 -0.1483 179.797 -179.9824 -0.0371 179.6669 -0.0579 0.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412331950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.055161 0.000000 6.031747 2.150910 0.000000 5.155522 2.145701 2.148022 0.000000 7.219299 5.827144 4.648777 6.440934 0.000000 8.028624 4.285618 3.848126 5.709511 2.881625 0.000000 5.899598 2.884099 2.921839 4.177885 3.332732 2.273562 0.000000 10.220830 6.054879 5.564815 7.534938 4.194640 2.207328 4.463182 0.000000 6.674081 3.661044 3.023304 4.772883 2.341915 1.392477 1.265227 3.549119 0.000000 6.544632 4.570470 3.245958 5.082891 1.406726 2.459769 2.476362 4.177775 1.506426 0.000000 7.186410 6.829638 5.437258 7.083197 1.420561 4.288911 4.473861 5.468581 3.619956 2.366097 0.000000 4.508494 2.963128 2.945570 3.642291 3.776171 3.577286 1.392211 5.783880 2.315125 2.878849 4.567366 0.000000 6.221193 7.071836 5.899124 7.187714 2.445909 5.132494 4.694720 6.614837 4.207750 3.159800 1.519275 4.406075 0.000000 3.984096 2.355550 2.351924 2.354152 4.772179 4.483892 2.429344 6.625026 3.259975 3.630590 5.423286 1.399342 5.273040 0.000000 3.983927 4.270872 4.243789 4.756480 3.899522 4.388791 2.412341 6.548812 3.152083 3.433533 4.422367 1.391802 3.828402 2.402963 0.000000 2.693205 3.432523 3.421721 2.700491 5.661957 5.800496 3.695611 7.961649 4.508493 4.631465 6.042787 2.419386 5.600659 1.387931 2.774328 0.000000 8.684187 4.401834 4.581364 6.196393 4.141149 1.381376 2.795906 2.246520 2.474472 3.783892 5.561522 4.185401 6.289535 5.076694 4.999021 6.421361 0.000000 6.734561 8.391978 7.075319 8.247970 3.779886 6.582087 6.168330 7.927181 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6.106019 1.075114 8.405435 3.247088 4.668230 6.098640 6.647788 2.230663 4.684194 4.897016 6.745482 6.670119 6.737843 6.645498 4.632682 6.863465 0.000000 7.459439 9.244980 7.893086 9.074337 4.117119 7.106485 6.899142 8.226613 6.293694 5.044395 2.779027 6.536389 2.179511 7.285988 5.838070 7.391391 8.361857 1.094717 7.079580 8.290039 5.965389 6.767791 8.942640 5.436621 4.854876 2.588337 3.116974 2.530834 3.078539 5.498398 8.166015 8.831116 0.000000 5.953697 8.712838 7.474615 8.264313 4.633640 7.462558 6.705572 8.960567 6.383681 5.211409 3.476808 5.999386 2.175439 6.520986 5.188006 6.320285 8.687812 1.093118 7.727434 7.652152 4.931342 5.550910 9.490841 5.740379 4.666865 3.776242 3.783016 2.509326 2.504412 5.099394 7.006109 8.977302 1.767964 0.000000 6.798701 8.510382 6.923630 8.005033 4.142879 6.962274 6.587135 8.245073 6.002750 4.595347 2.792749 6.100360 2.178985 6.550735 5.656540 6.576766 8.302709 1.094599 6.997048 7.401996 5.686041 6.156552 8.966058 4.802604 4.162008 3.158905 2.594219 3.082744 2.520471 5.633960 7.190403 8.753963 1.768933 1.767666 0.000000 9.177755 6.188874 5.011464 7.126379 2.687771 2.161102 4.064745 2.124063 2.815783 2.639232 3.680586 5.084539 5.041285 5.963628 5.659188 7.144180 3.253557 6.185237 1.076610 5.960843 6.888131 7.532746 3.199733 2.233097 3.701634 3.892000 3.655321 5.361285 5.208957 5.361387 7.911047 4.232299 6.361061 7.128192 6.230364 0.000000 2.874508 6.042501 6.011429 6.022014 5.122581 6.456211 4.575142 8.539608 5.197097 5.106649 5.254722 3.405598 4.116615 3.871422 2.147507 3.402007 7.141276 5.001362 7.466000 5.373767 1.082439 2.153836 8.358383 6.109914 4.420611 5.939113 5.938724 3.617761 3.547800 2.474701 4.293735 6.852046 5.737839 4.624608 5.687382 7.498023 0.000000 10.960293 6.351502 6.499941 8.208297 5.942651 3.248176 5.023764 2.161312 4.586231 5.697288 7.313927 6.425534 8.354817 7.291722 7.183023 8.656067 2.191742 9.754694 3.173092 6.994133 8.559234 9.200888 1.078311 5.710603 6.615876 7.494515 7.602039 8.271412 8.367594 6.831556 9.392680 2.745708 9.952885 10.526613 10.028358 4.183801 9.234108 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819335 0.1695634 0.1210158 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2134.4710630604 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407784466 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 627 A 604 A 604 965 627 89 89 2140.2853209372 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413342575 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 627 A 604 A 604 965 627 89 89 2139.0309710156 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411216740 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 627 A 604 A 604 965 627 89 89 2139.2999801244 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411845613 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 627 A 604 A 604 965 627 89 89 2139.1479242413 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411859114 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 627 A 604 A 604 965 627 89 89 2138.6556284290 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411483688 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 627 A 604 A 604 965 627 89 89 2138.2502933742 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411242657 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 627 A 604 A 604 965 627 89 89 2137.9797106754 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411073580 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 627 A 604 A 604 965 627 89 89 2137.9310975049 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411084432 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 627 A 604 A 604 965 627 89 89 2137.8316880997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411089930 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 627 A 604 A 604 965 627 89 89 2137.6990359427 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411072711 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 627 A 604 A 604 965 627 89 89 2137.1452424233 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410944200 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 627 A 604 A 604 965 627 89 89 2137.0156497259 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410874067 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 627 A 604 A 604 965 627 89 89 2136.2573584215 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410504979 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 627 A 604 A 604 965 627 89 89 2136.0261317851 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410386749 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 627 A 604 A 604 965 627 89 89 2135.9522985018 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410321356 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 627 A 604 A 604 965 627 89 89 2136.0296379262 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410330629 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 627 A 604 A 604 965 627 89 89 2136.0235891542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410314144 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= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.91D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69444704361 -1579.89274157114 -0.198294527530 -1580.16776669493 -0.275025123793 -1580.19071401418 -0.022947319247 -1580.20156896391 -0.010854949732 -1580.20202469655 -0.000455732642 -1580.20208212832 -0.000057431764 -1580.20208866198 -0.000006533661 -1580.20208894415 -0.000000282169 -1580.20208900753 -0.000000063380 -1580.20208901224 -0.000000004714 -1580.20208901281 -0.000000000566 -1580.20208901287 -0.000000000069 -1580.20208901272 0.000000000159 -1580.20208901277 -0.000000000051 -1580.20208901 15 1.575506988932e+03 -8.022755028479e+03 2.713646118025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -1.55791867e+00 1.85767020e+00 2.52517584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013089475 0.007025459 0.001813082 0.003890042 -0.012986679 -0.011002455 0.012159684 -0.001065013 0.010403416 -0.012449704 -0.006136642 0.008089815 0.008308108 0.000595095 -0.005656607 -0.001442487 0.000841388 0.000664066 -0.002397038 -0.005274112 -0.007226823 0.015434921 -0.004468145 0.001925851 0.000163062 0.003370112 0.005678490 -0.008950877 -0.007085084 0.004380679 0.000875534 0.009490619 0.006182564 -0.001657461 0.001897974 0.000252980 -0.003104850 0.000498622 -0.001330369 -0.001469355 0.000667940 -0.001005305 0.001829876 0.003120947 -0.003682572 -0.004276064 -0.002185499 0.003021265 -0.003804849 -0.004307601 -0.009002921 -0.000651940 0.003245108 0.001225925 -0.000162031 0.008913601 0.014039362 -0.003977588 0.013669472 -0.003645432 0.000849261 0.004471323 -0.002659243 0.006478300 -0.003607820 -0.000698527 0.003196405 -0.008431200 -0.009791845 0.001621668 -0.000173157 0.000196697 0.000884949 0.000448405 -0.001447391 0.001227850 -0.000012217 -0.000894598 -0.000286458 -0.001699374 0.000318941 0.001057925 -0.000611107 -0.001368889 -0.000027888 -0.001757928 -0.000021287 0.001224548 -0.000112212 0.000167543 0.000482573 -0.001310680 0.000582331 -0.000389455 0.000507224 0.000496858 0.002272060 0.000851262 -0.000011750 -0.001713797 0.001328019 -0.001013856 -0.000507155 -0.000876517 0.002217021 -0.001176673 0.000564718 -0.000484989 -0.000581778 0.000935121 -0.000259995 0.000160157 -0.000341422 -0.000452030 0.015434921 0.004975313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20611507369 -1580.20611584813 -0.000000774442 -1580.20611585193 -0.000000003795 -1580.20611585751 -0.000000005580 -1580.20611585765 -0.000000000139 -1580.20611585760 0.000000000044 -1580.20611585784 -0.000000000241 -1580.20611585780 0.000000000045 -1580.20611586 8 1.574848883166e+03 -7.987474810344e+03 2.696427140983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147635.100S Mon Dec 13 14:27:21 2021 -1.50836658e+00 1.84869193e+00 3.23734620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2061159 4.532E-9 5.744E-6 -17.8138904,6.2409559,11.5729344,7.6298497,3.7912136,3.2792383 C01 [X(C15H15Cl1F3N3O1)] -0.734813 2.1944928 0.6647457 0.000001769 0.000003293 0.000003679 -0.000002588 -0.000000653 -0.000009364 -0.000004280 -0.000004926 -0.000004775 0.000005389 0.000000457 -0.000010300 -0.000007787 -0.000000598 -0.000000657 0.000003091 -0.000001105 0.000004615 -0.000005544 0.000006358 -0.000012024 -0.000018174 0.000005157 -0.000004228 0.000012725 -0.000000515 -0.000001299 0.000004828 -0.000007303 0.000000132 0.000006552 -0.000003318 0.000004995 -0.000006206 -0.000000380 0.000001422 0.000001610 0.000001770 0.000006242 0.000004835 -0.000013218 0.000005224 0.000003044 0.000004993 0.000001395 -0.000011259 0.000009177 -0.000001956 0.000007652 0.000009284 -0.000001278 0.000001576 -0.000005321 0.000007789 0.000001676 -0.000009029 -0.000018315 -0.000005320 0.000010332 -0.000004499 -0.000003465 0.000006826 0.000004564 0.000005725 -0.000001528 0.000000985 -0.000001385 0.000001340 -0.000008375 -0.000005580 -0.000003238 -0.000000612 0.000000013 -0.000000570 -0.000000095 -0.000000005 -0.000001070 0.000006775 0.000000442 -0.000005144 0.000000961 0.000002208 0.000000380 0.000008657 0.000000916 -0.000002684 0.000005186 -0.000000623 0.000005047 0.000000831 0.000000922 0.000001941 -0.000003366 -0.000000220 0.000004527 -0.000007172 -0.000000208 -0.000003794 0.000011436 0.000004255 -0.000002974 0.000011600 0.000001691 -0.000004534 0.000006725 0.000002070 -0.000004943 -0.000001162 0.000000300 0.000003516 0.000004943 -0.000000648 0.000002445 -0.000008680 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization triflumizole_E CONF185 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF185/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7633 1.3585 1.3614 1.3515 1.4257 1.4431 1.407 1.3941 1.3812 1.2735 1.4061 1.3083 1.3922 1.5122 1.0965 1.0907 1.525 1.0926 1.0972 1.4062 1.3988 1.5302 1.0948 1.0942 1.3943 1.5025 1.389 1.0826 1.3877 1.081 1.359 1.0751 1.0947 1.0931 1.0946 1.0766 1.3904 1.0824 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.0059 126.6145 126.945 106.4317 120.6828 105.5046 117.812 116.1825 126.0053 107.6463 110.9386 111.581 110.3742 108.4303 107.8531 112.6191 105.222 109.3287 110.3417 111.0533 108.024 121.2143 120.0318 118.6531 111.3184 108.5126 109.8688 110.2749 109.8176 106.9418 120.7063 119.7849 119.4875 121.0059 118.9555 120.0338 119.1305 120.3552 120.5133 105.5988 121.9275 132.4736 111.1766 110.9478 111.1417 107.8192 107.7989 107.8011 111.746 122.6276 125.6255 106.0794 106.3374 112.5824 106.3587 112.246 112.7285 119.1993 120.1609 120.6379 119.1967 119.5037 121.2991 110.7187 121.5348 127.7465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 165.5554 -73.5879 46.7002 -81.5575 158.2007 42.3987 1.5887 -178.2605 -179.639 0.5119 179.16 -0.9843 0.1828 -179.9614 -179.1348 0.5186 -0.1621 179.4913 -176.6147 3.218 -104.1823 79.5188 0.0702 -179.5707 0.052 -179.8972 71.6845 -49.5257 -167.4613 -108.1505 130.6392 12.7036 -178.3414 -56.8112 59.7887 -61.0945 60.4357 177.0355 58.6615 -179.8082 -63.2084 -177.2795 4.4066 -0.9309 -179.2448 177.1736 -3.6278 0.7805 179.9791 59.1342 179.1148 -60.9507 -61.3641 58.6165 178.551 -178.9662 -58.9856 60.9489 0.5941 -179.0306 178.913 -0.7116 -62.6551 56.9624 177.0456 119.0103 -121.3723 -1.289 -0.2952 179.2082 -179.4853 0.0182 -179.8176 -0.0919 -0.1936 179.5321 -0.1483 179.797 -179.9824 -0.0371 179.6669 -0.0579 0.1659 -179.559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00207 0.00227 0.00300 0.00441 0.00614 0.00660 0.00911 0.00963 0.01179 0.01356 0.01618 0.01772 0.01938 0.02064 0.02217 0.02491 0.02619 0.02625 0.02712 0.02814 0.03105 0.03597 0.03801 0.04376 0.04487 0.04513 0.04713 0.05201 0.05882 0.05896 0.06194 0.06858 0.07788 0.09778 0.09848 0.10355 0.10565 0.10746 0.11105 0.11226 0.11968 0.11992 0.12073 0.12138 0.12482 0.13630 0.13954 0.14040 0.15467 0.15858 0.17028 0.17693 0.18194 0.18793 0.19266 0.19504 0.20261 0.20431 0.22246 0.23027 0.23155 0.23466 0.23702 0.23818 0.24258 0.24805 0.25317 0.27012 0.27647 0.29291 0.30086 0.31084 0.31264 0.31744 0.32254 0.32428 0.32621 0.32910 0.33056 0.33186 0.33514 0.33974 0.34214 0.34484 0.35326 0.36024 0.36177 0.36432 0.37054 0.37191 0.37794 0.38311 0.38822 0.39184 0.39709 0.40960 0.42055 0.43939 0.45065 0.46617 0.46745 0.47649 0.49662 0.50362 0.51116 0.57911 0.88224 Angle between quadratic step and forces= 78.09 degrees. 1 2 0.00050697 0.00000009 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33223 2.56727 2.57266 2.55389 2.69427 2.72706 2.65875 2.63441 2.61011 2.40664 2.65710 2.47234 2.63086 2.85761 2.07206 2.06105 2.88174 2.06469 2.07349 2.65725 2.64343 2.89170 2.06884 2.06770 2.63491 2.83941 2.62482 2.04583 2.62243 2.04280 2.56810 2.03167 2.06871 2.06569 2.06849 2.03450 2.62756 2.04551 2.03771 1.97232 2.20984 2.21561 1.85758 2.10631 1.84140 2.05621 2.02777 2.19921 1.87878 1.93624 1.94746 1.92639 1.89247 1.88239 1.96557 1.83647 1.90815 1.92583 1.93825 1.88537 2.11559 2.09495 2.07089 1.94287 1.89390 1.91757 1.92466 1.91668 1.86649 2.10672 2.09064 2.08545 2.11195 2.07616 2.09498 2.07922 2.10059 2.10335 1.84305 2.12804 2.31210 1.94040 1.93640 1.93979 1.88180 1.88145 1.88148 1.95033 2.14025 2.19258 1.85143 1.85594 1.96493 1.85631 1.95906 1.96748 2.08042 2.09720 2.10553 2.08038 2.08573 2.11707 1.93241 2.12118 2.22960 2.88949 -1.28435 0.81507 -1.42345 2.76112 0.74000 0.02773 -3.11123 -3.13529 0.00893 3.12693 -0.01718 0.00319 -3.14092 -3.12649 0.00905 -0.00283 3.13271 -3.08251 0.05616 -1.81832 1.38787 0.00123 -3.13410 0.00091 -3.13980 1.25113 -0.86439 -2.92275 -1.88758 2.28008 0.22172 -3.11264 -0.99154 1.04351 -1.06630 1.05480 3.08985 1.02384 -3.13825 -1.10319 -3.09411 0.07691 -0.01625 -3.12841 3.09226 -0.06332 0.01362 3.14123 1.03209 3.12614 -1.06379 -1.07101 1.02305 3.11630 -3.12355 -1.02949 1.06376 0.01037 -3.12467 3.12262 -0.01242 -1.09354 0.99418 3.09003 2.07712 -2.11835 -0.02250 -0.00515 3.12777 -3.13261 0.00032 -3.13841 -0.00160 -0.00338 3.13343 -0.00259 3.13805 -3.14128 -0.00065 3.13578 -0.00101 0.00290 -3.13389 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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3.12613 -1.06380 -1.07100 1.02305 3.11630 -3.12356 -1.02951 1.06375 0.01036 -3.12469 3.12267 -0.01237 -1.09360 0.99413 3.08999 2.07700 -2.11846 -0.02260 -0.00515 3.12780 -3.13265 0.00031 -3.13840 -0.00159 -0.00337 3.13344 -0.00259 3.13805 -3.14132 -0.00068 3.13578 -0.00102 0.00286 -3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001944 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.361599e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2136.0235891542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410314144 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.095052 0.000000 6.102547 2.173371 0.000000 5.187688 2.169100 2.171688 0.000000 7.061760 5.976176 4.831534 6.543194 0.000000 8.096088 4.473983 3.966874 5.861996 2.990329 0.000000 5.956314 2.954279 2.928308 4.224345 3.321440 2.296397 0.000000 10.301047 6.334375 5.772546 7.787215 4.336274 2.226744 4.507950 0.000000 6.724942 3.820875 3.134894 4.897522 2.372042 1.406951 1.273542 3.581380 0.000000 6.570721 4.748766 3.425573 5.233848 1.425747 2.478649 2.484518 4.209191 1.512181 0.000000 7.075933 6.987309 5.608126 7.179231 1.443101 4.389610 4.525978 5.566239 3.679909 2.392392 0.000000 4.551257 3.011613 2.963018 3.673890 3.687211 3.608929 1.406078 5.835138 2.329484 2.880836 4.557523 0.000000 5.917412 7.085581 5.863014 7.034187 2.469975 5.302345 4.774066 6.805473 4.293951 3.138941 1.524951 4.361271 0.000000 4.020935 2.381394 2.379049 2.377652 4.751435 4.562814 2.450229 6.750242 3.323498 3.702196 5.446678 1.406157 5.146420 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5.965389 6.767791 8.942640 5.436621 4.854876 2.588337 3.116974 2.530834 3.078539 5.498398 8.166015 8.831116 0.000000 5.953697 8.712838 7.474615 8.264313 4.633640 7.462558 6.705572 8.960567 6.383681 5.211409 3.476808 5.999386 2.175439 6.520986 5.188006 6.320285 8.687812 1.093118 7.727434 7.652152 4.931342 5.550910 9.490841 5.740379 4.666865 3.776242 3.783016 2.509326 2.504412 5.099394 7.006109 8.977302 1.767964 0.000000 6.798701 8.510382 6.923630 8.005033 4.142879 6.962274 6.587135 8.245073 6.002750 4.595347 2.792749 6.100360 2.178985 6.550735 5.656540 6.576766 8.302709 1.094599 6.997048 7.401996 5.686041 6.156552 8.966058 4.802604 4.162008 3.158905 2.594219 3.082744 2.520471 5.633960 7.190403 8.753963 1.768933 1.767666 0.000000 9.177755 6.188874 5.011464 7.126379 2.687771 2.161102 4.064745 2.124063 2.815783 2.639232 3.680586 5.084539 5.041285 5.963628 5.659188 7.144180 3.253557 6.185237 1.076610 5.960843 6.888131 7.532746 3.199733 2.233097 3.701634 3.892000 3.655321 5.361285 5.208957 5.361387 7.911047 4.232299 6.361061 7.128192 6.230364 0.000000 2.874508 6.042501 6.011429 6.022014 5.122581 6.456211 4.575142 8.539608 5.197097 5.106649 5.254722 3.405598 4.116615 3.871422 2.147507 3.402007 7.141276 5.001362 7.466000 5.373767 1.082439 2.153836 8.358383 6.109914 4.420611 5.939113 5.938724 3.617761 3.547800 2.474701 4.293735 6.852046 5.737839 4.624608 5.687382 7.498023 0.000000 10.960293 6.351502 6.499941 8.208297 5.942651 3.248176 5.023764 2.161312 4.586231 5.697288 7.313927 6.425534 8.354817 7.291722 7.183023 8.656067 2.191742 9.754694 3.173092 6.994133 8.559234 9.200888 1.078311 5.710603 6.615876 7.494515 7.602039 8.271412 8.367594 6.831556 9.392680 2.745708 9.952885 10.526613 10.028358 4.183801 9.234108 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819335 0.1695634 0.1210158 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= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.91D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20611585776 -1580.20611586 1 1.574848882250e+03 -7.987474812307e+03 2.696427143861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.06D+02 6.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.58D+01 1.34D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.89D-01 5.40D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.78D-03 4.84D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.68D-06 2.26D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.69D-08 1.17D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.55D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.56D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.659 -8.940 273.854 3.488 -5.833 242.354 410.443 -4.660 288.787 2.115 -8.673 260.803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92467S Mon Dec 13 15:31:52 2021 -1.50836646e+00 1.84869214e+00 3.23734891e-01 4.09659470e+02 -8.93982138e+00 2.73853751e+02 3.48841890e+00 -5.83313553e+00 2.42354472e+02 -8.1643 -4.1452 -0.0021 -0.0018 -0.0013 4.0460 13.3983 20.7570 31.7853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8977 20.7139 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-0.000007175 -0.000000208 -0.000003794 0.000011436 0.000004257 -0.000002975 0.000011601 0.000001691 -0.000004534 0.000006723 0.000002067 -0.000004942 -0.000001161 0.000000303 0.000003512 0.000004944 -0.000000652 0.000002448 -0.000008679 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF185/ #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 triflumizole_E CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2136.0235891542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410314144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.095052 0.000000 6.102547 2.173371 0.000000 5.187688 2.169100 2.171688 0.000000 7.061760 5.976176 4.831534 6.543194 0.000000 8.096088 4.473983 3.966874 5.861996 2.990329 0.000000 5.956314 2.954279 2.928308 4.224345 3.321440 2.296397 0.000000 10.301047 6.334375 5.772546 7.787215 4.336274 2.226744 4.507950 0.000000 6.724942 3.820875 3.134894 4.897522 2.372042 1.406951 1.273542 3.581380 0.000000 6.570721 4.748766 3.425573 5.233848 1.425747 2.478649 2.484518 4.209191 1.512181 0.000000 7.075933 6.987309 5.608126 7.179231 1.443101 4.389610 4.525978 5.566239 3.679909 2.392392 0.000000 4.551257 3.011613 2.963018 3.673890 3.687211 3.608929 1.406078 5.835138 2.329484 2.880836 4.557523 0.000000 5.917412 7.085581 5.863014 7.034187 2.469975 5.302345 4.774066 6.805473 4.293951 3.138941 1.524951 4.361271 0.000000 4.020935 2.381394 2.379049 2.377652 4.751435 4.562814 2.450229 6.750242 3.323498 3.702196 5.446678 1.406157 5.146420 0.000000 4.021160 4.317696 4.274392 4.788827 3.682541 4.381519 2.429524 6.531899 3.127201 3.371738 4.321500 1.398843 3.763679 2.412551 0.000000 2.724435 3.445361 3.459245 2.711382 5.593102 5.874331 3.723952 8.077070 4.564550 4.688459 6.019301 2.433886 5.383153 1.394332 2.789125 0.000000 8.777713 4.525836 4.615772 6.295521 4.272185 1.394067 2.832792 2.263558 2.502515 3.817309 5.703144 4.235993 6.539492 5.140606 5.045345 6.491225 0.000000 6.491754 8.416198 7.045758 8.100887 3.814821 6.732452 6.267166 8.080628 5.761969 4.486618 2.522649 5.761800 1.530223 6.380881 5.111165 6.406565 8.008947 0.000000 9.174346 5.672323 4.842587 6.902606 3.119543 1.381209 3.604249 1.308304 2.494650 2.915378 4.356591 4.819619 5.573615 5.740368 5.491695 7.015359 2.222724 6.857322 0.000000 5.222178 1.358542 1.361393 1.351460 5.396774 4.561770 2.884622 6.559954 3.593321 4.108854 6.193779 2.516743 6.171728 1.502549 3.792056 2.502864 5.005200 7.391606 5.670197 0.000000 2.730868 4.985925 4.960492 4.968836 4.713558 5.729990 3.706161 7.890579 4.419572 4.429272 5.019868 2.426485 4.077321 2.788997 1.388994 2.421564 6.410881 5.140689 6.808880 4.291392 0.000000 1.763338 4.619264 4.616844 4.098767 5.562487 6.347823 4.193022 8.561392 4.990492 4.978341 5.819120 2.787947 4.894667 2.398716 2.397294 1.387732 7.016240 5.816862 7.461316 3.774073 1.390444 0.000000 10.078890 5.714947 5.642692 7.450066 4.898398 2.192969 4.131071 1.392190 3.563373 4.623432 6.271642 5.532759 7.316246 6.431155 6.293074 7.791323 1.358980 8.713003 2.150264 6.201418 7.672470 8.316897 0.000000 7.334751 5.058757 3.418210 5.422229 2.086238 2.699935 3.237382 4.013823 2.154878 1.096486 2.777856 3.743887 3.775309 4.324237 4.401138 5.335938 4.059578 4.916488 2.740306 4.405372 5.397013 5.789507 4.645258 0.000000 5.598580 4.513833 3.102430 4.611787 2.089548 3.369677 2.615657 5.250819 2.125810 1.090660 2.581019 2.451876 2.811317 3.031430 2.882097 3.813185 4.610171 4.099012 3.970431 3.624106 3.694384 4.080570 5.556820 1.767791 0.000000 7.968459 7.919089 6.603463 8.233942 2.025894 4.865177 5.304086 5.695393 4.396806 3.261007 1.092586 5.456326 2.162773 6.447681 5.117348 7.035326 6.109029 2.779687 4.618015 7.204742 5.835170 6.751305 6.505073 3.566579 3.623252 0.000000 7.400796 7.083773 5.432276 7.072444 2.081989 4.665248 4.926888 5.716417 3.993184 2.524585 1.097245 4.968628 2.175225 5.645780 4.956155 6.218954 6.045378 2.773095 4.485678 6.197481 5.598203 6.186487 6.544509 2.487589 2.647781 1.771883 0.000000 5.855837 7.231340 6.305904 7.389482 2.689118 5.368132 4.732797 6.900096 4.400978 3.549034 2.141073 4.317281 1.094781 5.279959 3.447406 5.501972 6.470470 2.168217 5.747671 6.447433 3.771813 4.832539 7.282015 4.372906 3.323924 2.480096 3.064381 0.000000 5.000357 6.280302 5.055343 6.045129 2.732296 5.183428 4.278053 6.926178 3.984475 2.885571 2.157982 3.639259 1.094178 4.225092 3.144495 4.364108 6.401603 2.161967 5.650527 5.273386 3.326720 3.947179 7.316534 3.562449 2.207179 3.065463 2.531054 1.758948 0.000000 4.877045 5.044217 4.985565 5.757232 3.288175 4.170026 2.641398 6.165292 3.103623 3.373069 3.997681 2.143626 3.543555 3.391661 1.082608 3.871702 4.808986 4.946123 5.183892 4.657638 2.146302 3.381498 5.961596 4.466035 3.165931 4.610363 4.815514 2.984271 3.237349 0.000000 2.862102 3.670953 3.703784 2.348586 6.504368 6.681882 4.600091 8.843113 5.414178 5.500962 6.867727 3.414021 6.232307 2.153175 3.870100 1.081004 7.268579 7.135886 7.797243 2.706388 3.400249 2.148891 8.550921 6.013394 4.595121 7.915341 6.947333 6.444313 5.169520 4.952664 0.000000 8.386293 3.981155 4.563901 5.937908 4.831519 2.164380 2.634017 3.321603 2.810214 4.289214 6.261646 3.950886 6.893113 4.786717 4.783956 6.106019 1.075114 8.405435 3.247088 4.668230 6.098640 6.647788 2.230663 4.684194 4.897016 6.745482 6.670119 6.737843 6.645498 4.632682 6.863465 0.000000 7.459439 9.244980 7.893086 9.074337 4.117119 7.106485 6.899142 8.226613 6.293694 5.044395 2.779027 6.536389 2.179511 7.285988 5.838070 7.391391 8.361857 1.094717 7.079580 8.290039 5.965389 6.767791 8.942640 5.436621 4.854876 2.588337 3.116974 2.530834 3.078539 5.498398 8.166015 8.831116 0.000000 5.953697 8.712838 7.474615 8.264313 4.633640 7.462558 6.705572 8.960567 6.383681 5.211409 3.476808 5.999386 2.175439 6.520986 5.188006 6.320285 8.687812 1.093118 7.727434 7.652152 4.931342 5.550910 9.490841 5.740379 4.666865 3.776242 3.783016 2.509326 2.504412 5.099394 7.006109 8.977302 1.767964 0.000000 6.798701 8.510382 6.923630 8.005033 4.142879 6.962274 6.587135 8.245073 6.002750 4.595347 2.792749 6.100360 2.178985 6.550735 5.656540 6.576766 8.302709 1.094599 6.997048 7.401996 5.686041 6.156552 8.966058 4.802604 4.162008 3.158905 2.594219 3.082744 2.520471 5.633960 7.190403 8.753963 1.768933 1.767666 0.000000 9.177755 6.188874 5.011464 7.126379 2.687771 2.161102 4.064745 2.124063 2.815783 2.639232 3.680586 5.084539 5.041285 5.963628 5.659188 7.144180 3.253557 6.185237 1.076610 5.960843 6.888131 7.532746 3.199733 2.233097 3.701634 3.892000 3.655321 5.361285 5.208957 5.361387 7.911047 4.232299 6.361061 7.128192 6.230364 0.000000 2.874508 6.042501 6.011429 6.022014 5.122581 6.456211 4.575142 8.539608 5.197097 5.106649 5.254722 3.405598 4.116615 3.871422 2.147507 3.402007 7.141276 5.001362 7.466000 5.373767 1.082439 2.153836 8.358383 6.109914 4.420611 5.939113 5.938724 3.617761 3.547800 2.474701 4.293735 6.852046 5.737839 4.624608 5.687382 7.498023 0.000000 10.960293 6.351502 6.499941 8.208297 5.942651 3.248176 5.023764 2.161312 4.586231 5.697288 7.313927 6.425534 8.354817 7.291722 7.183023 8.656067 2.191742 9.754694 3.173092 6.994133 8.559234 9.200888 1.078311 5.710603 6.615876 7.494515 7.602039 8.271412 8.367594 6.831556 9.392680 2.745708 9.952885 10.526613 10.028358 4.183801 9.234108 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819335 0.1695634 0.1210158 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= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.91D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20611585771 -1580.20611585786 -0.000000000150 -1580.20611586 2 1.574848882827e+03 -7.987474812177e+03 2.696427143154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1454.800S Mon Dec 13 15:32:59 2021 GINC-BELVIS8 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2061159 RMSD=4.508e-09 Dipole=-0.7348129,2.1944929,0.6647458 Quadrupole=-17.8138876,6.2409547,11.5729329,7.6298483,3.7912134,3.279238 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5429158585 2.1705222762 -0.3049080515 0 -1.3414761791 -3.0160251706 -0.2918541135 0 -0.5264919605 -2.0619515951 1.4827126588 0 -2.6662027082 -2.3891885164 1.3072620149 0 2.4636723066 1.5511568314 0.3216425943 0 2.7739886859 -1.2843385874 -0.5759850615 0 0.5515507118 -0.8466349559 -0.9536407723 0 4.8986361694 -1.9447903721 -0.486180941 0 1.5966876763 -0.5734613768 -0.2791236476 0 1.6993627287 0.4569297576 0.8228948242 0 2.3605457102 2.7338836426 1.1420458975 0 -0.6387641818 -0.1246229858 -0.7564004705 0 1.09611454 3.5371734625 0.8567115157 0 -1.7167515934 -0.677625205 -0.0426719801 0 -0.7969392215 1.1371899181 -1.3391269272 0 -2.9126388222 0.0252906668 0.0984798693 0 2.933442345 -2.2522115601 -1.5665505517 0 1.037037757 4.8042875172 1.7125819116 0 4.0038563068 -1.1467282869 0.0373894014 0 -1.5689472602 -2.0239218644 0.6079377401 0 -1.9859133166 1.8428286065 -1.2060157057 0 -3.0330245509 1.2779719397 -0.4864117691 0 4.2334872457 -2.640944623 -1.4917352876 0 2.1741358376 0.0211024323 1.7099833602 0 0.6910600171 0.7659416423 1.1010603044 0 3.2479672933 3.3255920113 0.9051723982 0 2.4155643412 2.4479802183 2.1999585674 0 1.0817423988 3.7966875908 -0.2067693571 0 0.2127365827 2.9199707696 1.0462652325 0 0.029983662 1.5677367313 -1.889461289 0 -3.7322706526 -0.3985946812 0.6615907147 0 2.1207629934 -2.5544676991 -2.202210732 0 1.9028531642 5.4478530932 1.5265945721 0 0.1364087985 5.3832041126 1.4920620141 0 1.0248481088 4.559861664 2.7794719288 0 4.1765092853 -0.453506512 0.8428226147 0 -2.0889767431 2.8237959196 -1.6518355657 0 4.7377466195 -3.3784390351 -2.0955398832 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF185/ #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 triflumizole_E CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2136.0235891542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410314144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.095052 0.000000 6.102547 2.173371 0.000000 5.187688 2.169100 2.171688 0.000000 7.061760 5.976176 4.831534 6.543194 0.000000 8.096088 4.473983 3.966874 5.861996 2.990329 0.000000 5.956314 2.954279 2.928308 4.224345 3.321440 2.296397 0.000000 10.301047 6.334375 5.772546 7.787215 4.336274 2.226744 4.507950 0.000000 6.724942 3.820875 3.134894 4.897522 2.372042 1.406951 1.273542 3.581380 0.000000 6.570721 4.748766 3.425573 5.233848 1.425747 2.478649 2.484518 4.209191 1.512181 0.000000 7.075933 6.987309 5.608126 7.179231 1.443101 4.389610 4.525978 5.566239 3.679909 2.392392 0.000000 4.551257 3.011613 2.963018 3.673890 3.687211 3.608929 1.406078 5.835138 2.329484 2.880836 4.557523 0.000000 5.917412 7.085581 5.863014 7.034187 2.469975 5.302345 4.774066 6.805473 4.293951 3.138941 1.524951 4.361271 0.000000 4.020935 2.381394 2.379049 2.377652 4.751435 4.562814 2.450229 6.750242 3.323498 3.702196 5.446678 1.406157 5.146420 0.000000 4.021160 4.317696 4.274392 4.788827 3.682541 4.381519 2.429524 6.531899 3.127201 3.371738 4.321500 1.398843 3.763679 2.412551 0.000000 2.724435 3.445361 3.459245 2.711382 5.593102 5.874331 3.723952 8.077070 4.564550 4.688459 6.019301 2.433886 5.383153 1.394332 2.789125 0.000000 8.777713 4.525836 4.615772 6.295521 4.272185 1.394067 2.832792 2.263558 2.502515 3.817309 5.703144 4.235993 6.539492 5.140606 5.045345 6.491225 0.000000 6.491754 8.416198 7.045758 8.100887 3.814821 6.732452 6.267166 8.080628 5.761969 4.486618 2.522649 5.761800 1.530223 6.380881 5.111165 6.406565 8.008947 0.000000 9.174346 5.672323 4.842587 6.902606 3.119543 1.381209 3.604249 1.308304 2.494650 2.915378 4.356591 4.819619 5.573615 5.740368 5.491695 7.015359 2.222724 6.857322 0.000000 5.222178 1.358542 1.361393 1.351460 5.396774 4.561770 2.884622 6.559954 3.593321 4.108854 6.193779 2.516743 6.171728 1.502549 3.792056 2.502864 5.005200 7.391606 5.670197 0.000000 2.730868 4.985925 4.960492 4.968836 4.713558 5.729990 3.706161 7.890579 4.419572 4.429272 5.019868 2.426485 4.077321 2.788997 1.388994 2.421564 6.410881 5.140689 6.808880 4.291392 0.000000 1.763338 4.619264 4.616844 4.098767 5.562487 6.347823 4.193022 8.561392 4.990492 4.978341 5.819120 2.787947 4.894667 2.398716 2.397294 1.387732 7.016240 5.816862 7.461316 3.774073 1.390444 0.000000 10.078890 5.714947 5.642692 7.450066 4.898398 2.192969 4.131071 1.392190 3.563373 4.623432 6.271642 5.532759 7.316246 6.431155 6.293074 7.791323 1.358980 8.713003 2.150264 6.201418 7.672470 8.316897 0.000000 7.334751 5.058757 3.418210 5.422229 2.086238 2.699935 3.237382 4.013823 2.154878 1.096486 2.777856 3.743887 3.775309 4.324237 4.401138 5.335938 4.059578 4.916488 2.740306 4.405372 5.397013 5.789507 4.645258 0.000000 5.598580 4.513833 3.102430 4.611787 2.089548 3.369677 2.615657 5.250819 2.125810 1.090660 2.581019 2.451876 2.811317 3.031430 2.882097 3.813185 4.610171 4.099012 3.970431 3.624106 3.694384 4.080570 5.556820 1.767791 0.000000 7.968459 7.919089 6.603463 8.233942 2.025894 4.865177 5.304086 5.695393 4.396806 3.261007 1.092586 5.456326 2.162773 6.447681 5.117348 7.035326 6.109029 2.779687 4.618015 7.204742 5.835170 6.751305 6.505073 3.566579 3.623252 0.000000 7.400796 7.083773 5.432276 7.072444 2.081989 4.665248 4.926888 5.716417 3.993184 2.524585 1.097245 4.968628 2.175225 5.645780 4.956155 6.218954 6.045378 2.773095 4.485678 6.197481 5.598203 6.186487 6.544509 2.487589 2.647781 1.771883 0.000000 5.855837 7.231340 6.305904 7.389482 2.689118 5.368132 4.732797 6.900096 4.400978 3.549034 2.141073 4.317281 1.094781 5.279959 3.447406 5.501972 6.470470 2.168217 5.747671 6.447433 3.771813 4.832539 7.282015 4.372906 3.323924 2.480096 3.064381 0.000000 5.000357 6.280302 5.055343 6.045129 2.732296 5.183428 4.278053 6.926178 3.984475 2.885571 2.157982 3.639259 1.094178 4.225092 3.144495 4.364108 6.401603 2.161967 5.650527 5.273386 3.326720 3.947179 7.316534 3.562449 2.207179 3.065463 2.531054 1.758948 0.000000 4.877045 5.044217 4.985565 5.757232 3.288175 4.170026 2.641398 6.165292 3.103623 3.373069 3.997681 2.143626 3.543555 3.391661 1.082608 3.871702 4.808986 4.946123 5.183892 4.657638 2.146302 3.381498 5.961596 4.466035 3.165931 4.610363 4.815514 2.984271 3.237349 0.000000 2.862102 3.670953 3.703784 2.348586 6.504368 6.681882 4.600091 8.843113 5.414178 5.500962 6.867727 3.414021 6.232307 2.153175 3.870100 1.081004 7.268579 7.135886 7.797243 2.706388 3.400249 2.148891 8.550921 6.013394 4.595121 7.915341 6.947333 6.444313 5.169520 4.952664 0.000000 8.386293 3.981155 4.563901 5.937908 4.831519 2.164380 2.634017 3.321603 2.810214 4.289214 6.261646 3.950886 6.893113 4.786717 4.783956 6.106019 1.075114 8.405435 3.247088 4.668230 6.098640 6.647788 2.230663 4.684194 4.897016 6.745482 6.670119 6.737843 6.645498 4.632682 6.863465 0.000000 7.459439 9.244980 7.893086 9.074337 4.117119 7.106485 6.899142 8.226613 6.293694 5.044395 2.779027 6.536389 2.179511 7.285988 5.838070 7.391391 8.361857 1.094717 7.079580 8.290039 5.965389 6.767791 8.942640 5.436621 4.854876 2.588337 3.116974 2.530834 3.078539 5.498398 8.166015 8.831116 0.000000 5.953697 8.712838 7.474615 8.264313 4.633640 7.462558 6.705572 8.960567 6.383681 5.211409 3.476808 5.999386 2.175439 6.520986 5.188006 6.320285 8.687812 1.093118 7.727434 7.652152 4.931342 5.550910 9.490841 5.740379 4.666865 3.776242 3.783016 2.509326 2.504412 5.099394 7.006109 8.977302 1.767964 0.000000 6.798701 8.510382 6.923630 8.005033 4.142879 6.962274 6.587135 8.245073 6.002750 4.595347 2.792749 6.100360 2.178985 6.550735 5.656540 6.576766 8.302709 1.094599 6.997048 7.401996 5.686041 6.156552 8.966058 4.802604 4.162008 3.158905 2.594219 3.082744 2.520471 5.633960 7.190403 8.753963 1.768933 1.767666 0.000000 9.177755 6.188874 5.011464 7.126379 2.687771 2.161102 4.064745 2.124063 2.815783 2.639232 3.680586 5.084539 5.041285 5.963628 5.659188 7.144180 3.253557 6.185237 1.076610 5.960843 6.888131 7.532746 3.199733 2.233097 3.701634 3.892000 3.655321 5.361285 5.208957 5.361387 7.911047 4.232299 6.361061 7.128192 6.230364 0.000000 2.874508 6.042501 6.011429 6.022014 5.122581 6.456211 4.575142 8.539608 5.197097 5.106649 5.254722 3.405598 4.116615 3.871422 2.147507 3.402007 7.141276 5.001362 7.466000 5.373767 1.082439 2.153836 8.358383 6.109914 4.420611 5.939113 5.938724 3.617761 3.547800 2.474701 4.293735 6.852046 5.737839 4.624608 5.687382 7.498023 0.000000 10.960293 6.351502 6.499941 8.208297 5.942651 3.248176 5.023764 2.161312 4.586231 5.697288 7.313927 6.425534 8.354817 7.291722 7.183023 8.656067 2.191742 9.754694 3.173092 6.994133 8.559234 9.200888 1.078311 5.710603 6.615876 7.494515 7.602039 8.271412 8.367594 6.831556 9.392680 2.745708 9.952885 10.526613 10.028358 4.183801 9.234108 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819335 0.1695634 0.1210158 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= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.91D-07 NBFU= 602 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20611585771 -1580.20611586 1 1.574848883368e+03 -7.987474812690e+03 2.696427143127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 4.0430 306.66 0.0648 0.000 89 90 0.68265 -1580.05753754 2 Singlet-A 4.4414 279.16 0.0631 0.000 88 90 0.69075 3 Singlet-A 4.6991 263.84 0.0443 0.000 86 92 0.19891 89 91 0.64726 4 Singlet-A 4.8380 256.27 0.0027 0.000 87 90 0.68791 5 Singlet-A 5.1166 242.32 0.0097 0.000 88 91 0.68764 6 Singlet-A 5.2034 238.28 0.4656 0.000 85 90 0.24799 86 90 0.33948 89 92 0.54869 7 Singlet-A 5.3984 229.67 0.1823 0.000 84 90 0.25429 85 90 0.45970 86 90 -0.40482 88 92 -0.13293 89 91 -0.10299 8 Singlet-A 5.4214 228.69 0.0206 0.000 84 90 0.59700 84 91 0.16954 86 90 0.23590 88 92 0.15149 89 92 -0.11131 9 Singlet-A 5.4633 226.94 0.0695 0.000 85 90 0.12878 86 90 -0.12029 88 92 0.66895 10 Singlet-A 5.5379 223.88 0.0178 0.000 84 90 -0.13473 85 90 0.37023 85 91 -0.10939 86 90 0.28714 86 91 0.14555 87 91 0.30843 89 92 -0.31794 PT35912.700S Mon Dec 13 15:58:06 2021 GINC-BELVIS8 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2061159 RMSD=6.696e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5429158585 2.1705222762 -0.3049080515 0 -1.3414761791 -3.0160251706 -0.2918541135 0 -0.5264919605 -2.0619515951 1.4827126588 0 -2.6662027082 -2.3891885164 1.3072620149 0 2.4636723066 1.5511568314 0.3216425943 0 2.7739886859 -1.2843385874 -0.5759850615 0 0.5515507118 -0.8466349559 -0.9536407723 0 4.8986361694 -1.9447903721 -0.486180941 0 1.5966876763 -0.5734613768 -0.2791236476 0 1.6993627287 0.4569297576 0.8228948242 0 2.3605457102 2.7338836426 1.1420458975 0 -0.6387641818 -0.1246229858 -0.7564004705 0 1.09611454 3.5371734625 0.8567115157 0 -1.7167515934 -0.677625205 -0.0426719801 0 -0.7969392215 1.1371899181 -1.3391269272 0 -2.9126388222 0.0252906668 0.0984798693 0 2.933442345 -2.2522115601 -1.5665505517 0 1.037037757 4.8042875172 1.7125819116 0 4.0038563068 -1.1467282869 0.0373894014 0 -1.5689472602 -2.0239218644 0.6079377401 0 -1.9859133166 1.8428286065 -1.2060157057 0 -3.0330245509 1.2779719397 -0.4864117691 0 4.2334872457 -2.640944623 -1.4917352876 0 2.1741358376 0.0211024323 1.7099833602 0 0.6910600171 0.7659416423 1.1010603044 0 3.2479672933 3.3255920113 0.9051723982 0 2.4155643412 2.4479802183 2.1999585674 0 1.0817423988 3.7966875908 -0.2067693571 0 0.2127365827 2.9199707696 1.0462652325 0 0.029983662 1.5677367313 -1.889461289 0 -3.7322706526 -0.3985946812 0.6615907147 0 2.1207629934 -2.5544676991 -2.202210732 0 1.9028531642 5.4478530932 1.5265945721 0 0.1364087985 5.3832041126 1.4920620141 0 1.0248481088 4.559861664 2.7794719288 0 4.1765092853 -0.453506512 0.8428226147 0 -2.0889767431 2.8237959196 -1.6518355657 0 4.7377466195 -3.3784390351 -2.0955398832 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF185/ #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 triflumizole_E CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1178 A 1040 A 1040 1516 1178 89 89 2136.0235891542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410314144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.095052 0.000000 6.102547 2.173371 0.000000 5.187688 2.169100 2.171688 0.000000 7.061760 5.976176 4.831534 6.543194 0.000000 8.096088 4.473983 3.966874 5.861996 2.990329 0.000000 5.956314 2.954279 2.928308 4.224345 3.321440 2.296397 0.000000 10.301047 6.334375 5.772546 7.787215 4.336274 2.226744 4.507950 0.000000 6.724942 3.820875 3.134894 4.897522 2.372042 1.406951 1.273542 3.581380 0.000000 6.570721 4.748766 3.425573 5.233848 1.425747 2.478649 2.484518 4.209191 1.512181 0.000000 7.075933 6.987309 5.608126 7.179231 1.443101 4.389610 4.525978 5.566239 3.679909 2.392392 0.000000 4.551257 3.011613 2.963018 3.673890 3.687211 3.608929 1.406078 5.835138 2.329484 2.880836 4.557523 0.000000 5.917412 7.085581 5.863014 7.034187 2.469975 5.302345 4.774066 6.805473 4.293951 3.138941 1.524951 4.361271 0.000000 4.020935 2.381394 2.379049 2.377652 4.751435 4.562814 2.450229 6.750242 3.323498 3.702196 5.446678 1.406157 5.146420 0.000000 4.021160 4.317696 4.274392 4.788827 3.682541 4.381519 2.429524 6.531899 3.127201 3.371738 4.321500 1.398843 3.763679 2.412551 0.000000 2.724435 3.445361 3.459245 2.711382 5.593102 5.874331 3.723952 8.077070 4.564550 4.688459 6.019301 2.433886 5.383153 1.394332 2.789125 0.000000 8.777713 4.525836 4.615772 6.295521 4.272185 1.394067 2.832792 2.263558 2.502515 3.817309 5.703144 4.235993 6.539492 5.140606 5.045345 6.491225 0.000000 6.491754 8.416198 7.045758 8.100887 3.814821 6.732452 6.267166 8.080628 5.761969 4.486618 2.522649 5.761800 1.530223 6.380881 5.111165 6.406565 8.008947 0.000000 9.174346 5.672323 4.842587 6.902606 3.119543 1.381209 3.604249 1.308304 2.494650 2.915378 4.356591 4.819619 5.573615 5.740368 5.491695 7.015359 2.222724 6.857322 0.000000 5.222178 1.358542 1.361393 1.351460 5.396774 4.561770 2.884622 6.559954 3.593321 4.108854 6.193779 2.516743 6.171728 1.502549 3.792056 2.502864 5.005200 7.391606 5.670197 0.000000 2.730868 4.985925 4.960492 4.968836 4.713558 5.729990 3.706161 7.890579 4.419572 4.429272 5.019868 2.426485 4.077321 2.788997 1.388994 2.421564 6.410881 5.140689 6.808880 4.291392 0.000000 1.763338 4.619264 4.616844 4.098767 5.562487 6.347823 4.193022 8.561392 4.990492 4.978341 5.819120 2.787947 4.894667 2.398716 2.397294 1.387732 7.016240 5.816862 7.461316 3.774073 1.390444 0.000000 10.078890 5.714947 5.642692 7.450066 4.898398 2.192969 4.131071 1.392190 3.563373 4.623432 6.271642 5.532759 7.316246 6.431155 6.293074 7.791323 1.358980 8.713003 2.150264 6.201418 7.672470 8.316897 0.000000 7.334751 5.058757 3.418210 5.422229 2.086238 2.699935 3.237382 4.013823 2.154878 1.096486 2.777856 3.743887 3.775309 4.324237 4.401138 5.335938 4.059578 4.916488 2.740306 4.405372 5.397013 5.789507 4.645258 0.000000 5.598580 4.513833 3.102430 4.611787 2.089548 3.369677 2.615657 5.250819 2.125810 1.090660 2.581019 2.451876 2.811317 3.031430 2.882097 3.813185 4.610171 4.099012 3.970431 3.624106 3.694384 4.080570 5.556820 1.767791 0.000000 7.968459 7.919089 6.603463 8.233942 2.025894 4.865177 5.304086 5.695393 4.396806 3.261007 1.092586 5.456326 2.162773 6.447681 5.117348 7.035326 6.109029 2.779687 4.618015 7.204742 5.835170 6.751305 6.505073 3.566579 3.623252 0.000000 7.400796 7.083773 5.432276 7.072444 2.081989 4.665248 4.926888 5.716417 3.993184 2.524585 1.097245 4.968628 2.175225 5.645780 4.956155 6.218954 6.045378 2.773095 4.485678 6.197481 5.598203 6.186487 6.544509 2.487589 2.647781 1.771883 0.000000 5.855837 7.231340 6.305904 7.389482 2.689118 5.368132 4.732797 6.900096 4.400978 3.549034 2.141073 4.317281 1.094781 5.279959 3.447406 5.501972 6.470470 2.168217 5.747671 6.447433 3.771813 4.832539 7.282015 4.372906 3.323924 2.480096 3.064381 0.000000 5.000357 6.280302 5.055343 6.045129 2.732296 5.183428 4.278053 6.926178 3.984475 2.885571 2.157982 3.639259 1.094178 4.225092 3.144495 4.364108 6.401603 2.161967 5.650527 5.273386 3.326720 3.947179 7.316534 3.562449 2.207179 3.065463 2.531054 1.758948 0.000000 4.877045 5.044217 4.985565 5.757232 3.288175 4.170026 2.641398 6.165292 3.103623 3.373069 3.997681 2.143626 3.543555 3.391661 1.082608 3.871702 4.808986 4.946123 5.183892 4.657638 2.146302 3.381498 5.961596 4.466035 3.165931 4.610363 4.815514 2.984271 3.237349 0.000000 2.862102 3.670953 3.703784 2.348586 6.504368 6.681882 4.600091 8.843113 5.414178 5.500962 6.867727 3.414021 6.232307 2.153175 3.870100 1.081004 7.268579 7.135886 7.797243 2.706388 3.400249 2.148891 8.550921 6.013394 4.595121 7.915341 6.947333 6.444313 5.169520 4.952664 0.000000 8.386293 3.981155 4.563901 5.937908 4.831519 2.164380 2.634017 3.321603 2.810214 4.289214 6.261646 3.950886 6.893113 4.786717 4.783956 6.106019 1.075114 8.405435 3.247088 4.668230 6.098640 6.647788 2.230663 4.684194 4.897016 6.745482 6.670119 6.737843 6.645498 4.632682 6.863465 0.000000 7.459439 9.244980 7.893086 9.074337 4.117119 7.106485 6.899142 8.226613 6.293694 5.044395 2.779027 6.536389 2.179511 7.285988 5.838070 7.391391 8.361857 1.094717 7.079580 8.290039 5.965389 6.767791 8.942640 5.436621 4.854876 2.588337 3.116974 2.530834 3.078539 5.498398 8.166015 8.831116 0.000000 5.953697 8.712838 7.474615 8.264313 4.633640 7.462558 6.705572 8.960567 6.383681 5.211409 3.476808 5.999386 2.175439 6.520986 5.188006 6.320285 8.687812 1.093118 7.727434 7.652152 4.931342 5.550910 9.490841 5.740379 4.666865 3.776242 3.783016 2.509326 2.504412 5.099394 7.006109 8.977302 1.767964 0.000000 6.798701 8.510382 6.923630 8.005033 4.142879 6.962274 6.587135 8.245073 6.002750 4.595347 2.792749 6.100360 2.178985 6.550735 5.656540 6.576766 8.302709 1.094599 6.997048 7.401996 5.686041 6.156552 8.966058 4.802604 4.162008 3.158905 2.594219 3.082744 2.520471 5.633960 7.190403 8.753963 1.768933 1.767666 0.000000 9.177755 6.188874 5.011464 7.126379 2.687771 2.161102 4.064745 2.124063 2.815783 2.639232 3.680586 5.084539 5.041285 5.963628 5.659188 7.144180 3.253557 6.185237 1.076610 5.960843 6.888131 7.532746 3.199733 2.233097 3.701634 3.892000 3.655321 5.361285 5.208957 5.361387 7.911047 4.232299 6.361061 7.128192 6.230364 0.000000 2.874508 6.042501 6.011429 6.022014 5.122581 6.456211 4.575142 8.539608 5.197097 5.106649 5.254722 3.405598 4.116615 3.871422 2.147507 3.402007 7.141276 5.001362 7.466000 5.373767 1.082439 2.153836 8.358383 6.109914 4.420611 5.939113 5.938724 3.617761 3.547800 2.474701 4.293735 6.852046 5.737839 4.624608 5.687382 7.498023 0.000000 10.960293 6.351502 6.499941 8.208297 5.942651 3.248176 5.023764 2.161312 4.586231 5.697288 7.313927 6.425534 8.354817 7.291722 7.183023 8.656067 2.191742 9.754694 3.173092 6.994133 8.559234 9.200888 1.078311 5.710603 6.615876 7.494515 7.602039 8.271412 8.367594 6.831556 9.392680 2.745708 9.952885 10.526613 10.028358 4.183801 9.234108 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819335 0.1695634 0.1210158 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= 1040 RedAO= T EigKep= 1.44D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.93D-07 NBFU= 1036 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= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21040760786 -1580.28604770219 -0.075640094332 -1580.28601746259 0.000030239596 -1580.28663443250 -0.000616969904 -1580.28667220567 -0.000037773173 -1580.28667544025 -0.000003234577 -1580.28667658399 -0.000001143741 -1580.28667662181 -0.000000037817 -1580.28667662861 -0.000000006805 -1580.28667662909 -0.000000000483 -1580.28667662895 0.000000000147 -1580.28667663 11 1.574465338339e+03 -7.987660654634e+03 2.696915969329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT34664.500S Mon Dec 13 16:22:18 2021 GINC-BELVIS8 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2866766 RMSD=6.752e-09 Dipole=-0.6593535,2.120164,0.6396122 Quadrupole=-17.5699097,6.1195726,11.4503371,7.7600511,3.7052658,3.1420013 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5429158585 2.1705222762 -0.3049080515 0 -1.3414761791 -3.0160251706 -0.2918541135 0 -0.5264919605 -2.0619515951 1.4827126588 0 -2.6662027082 -2.3891885164 1.3072620149 0 2.4636723066 1.5511568314 0.3216425943 0 2.7739886859 -1.2843385874 -0.5759850615 0 0.5515507118 -0.8466349559 -0.9536407723 0 4.8986361694 -1.9447903721 -0.486180941 0 1.5966876763 -0.5734613768 -0.2791236476 0 1.6993627287 0.4569297576 0.8228948242 0 2.3605457102 2.7338836426 1.1420458975 0 -0.6387641818 -0.1246229858 -0.7564004705 0 1.09611454 3.5371734625 0.8567115157 0 -1.7167515934 -0.677625205 -0.0426719801 0 -0.7969392215 1.1371899181 -1.3391269272 0 -2.9126388222 0.0252906668 0.0984798693 0 2.933442345 -2.2522115601 -1.5665505517 0 1.037037757 4.8042875172 1.7125819116 0 4.0038563068 -1.1467282869 0.0373894014 0 -1.5689472602 -2.0239218644 0.6079377401 0 -1.9859133166 1.8428286065 -1.2060157057 0 -3.0330245509 1.2779719397 -0.4864117691 0 4.2334872457 -2.640944623 -1.4917352876 0 2.1741358376 0.0211024323 1.7099833602 0 0.6910600171 0.7659416423 1.1010603044 0 3.2479672933 3.3255920113 0.9051723982 0 2.4155643412 2.4479802183 2.1999585674 0 1.0817423988 3.7966875908 -0.2067693571 0 0.2127365827 2.9199707696 1.0462652325 0 0.029983662 1.5677367313 -1.889461289 0 -3.7322706526 -0.3985946812 0.6615907147 0 2.1207629934 -2.5544676991 -2.202210732 0 1.9028531642 5.4478530932 1.5265945721 0 0.1364087985 5.3832041126 1.4920620141 0 1.0248481088 4.559861664 2.7794719288 0 4.1765092853 -0.453506512 0.8428226147 0 -2.0889767431 2.8237959196 -1.6518355657 0 4.7377466195 -3.3784390351 -2.0955398832