Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF62 water EM64L-G16RevC.01 12-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-2950818/Gau-26393.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950818/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF62/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 CONF62 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 1.7299 1.3416 1.3355 1.3375 1.3965 1.4179 1.396 1.3825 1.3704 1.2659 1.389 1.2967 1.3767 1.5158 1.096 1.0933 1.5126 1.0975 1.098 1.4003 1.3929 1.5207 1.0933 1.0928 1.3874 1.4978 1.3829 1.0821 1.3841 1.0806 1.3527 1.0754 1.0913 1.0896 1.0911 1.0757 1.3842 1.0811 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 38 114.2747 125.202 128.234 106.485 122.432 105.6772 116.6224 117.2464 126.1307 113.7889 111.4881 107.4508 108.2486 108.5674 107.0501 108.727 110.912 109.9939 109.3 110.7044 107.2021 120.4448 120.6925 118.6647 111.3475 109.0689 109.5524 109.8531 109.8451 107.0736 120.4539 119.4892 120.0506 121.0999 119.4561 119.4384 119.5703 120.8788 119.5508 105.4185 122.3442 132.226 111.5145 110.9776 111.4988 107.4636 107.671 107.5133 111.7048 123.3679 124.9053 106.6293 106.8219 111.7458 106.7724 112.2234 112.2696 119.32 119.8199 120.8601 119.3671 119.7488 120.8839 110.7101 121.7029 127.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -68.25 54.5234 171.5282 177.6887 57.4812 -60.9387 -13.448 166.8065 162.8734 -16.8722 177.3266 -3.7572 0.3393 179.2555 -176.7893 1.5776 0.0765 178.4435 -178.498 1.2219 -115.2854 69.8954 -0.4516 -178.7885 0.6793 -179.2783 -38.7157 -163.2479 80.875 141.566 17.0338 -98.8433 179.4989 -59.1085 57.7905 -59.2998 62.0928 178.9918 58.5623 179.9549 -63.1461 -175.9773 4.9344 -1.0544 179.8573 175.6084 -3.5308 0.6985 -178.4406 59.1695 178.9459 -61.2252 -61.7649 58.0115 177.8404 -179.2923 -59.5159 60.3129 0.8337 -179.2412 179.9169 -0.158 58.9292 178.6514 -61.0726 -120.1629 -0.4406 119.8354 -0.1213 179.849 179.018 -1.0117 179.605 -0.241 -0.3211 179.8329 -0.629 179.3254 -179.3925 0.562 -179.9606 -0.1152 0.0694 179.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2154.0972192645 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= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.91D-07 NBFU= 602 Berny optimization. local minimum Step number 21 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00455 0.00496 0.00618 0.00814 0.00997 0.01509 0.01746 0.01905 0.01960 0.02163 0.02222 0.02265 0.02277 0.02286 0.02298 0.02305 0.02317 0.02395 0.02508 0.02545 0.03090 0.03604 0.03819 0.04125 0.04997 0.05408 0.05580 0.05608 0.05700 0.05961 0.07150 0.07506 0.08172 0.10623 0.10874 0.11299 0.11963 0.12078 0.13705 0.14119 0.15459 0.15603 0.15937 0.15989 0.16000 0.16004 0.16019 0.16053 0.16096 0.20975 0.21868 0.22116 0.22262 0.22536 0.23460 0.23653 0.24100 0.24320 0.24703 0.24888 0.24971 0.24999 0.25042 0.26111 0.26828 0.28986 0.29414 0.30497 0.30977 0.32133 0.32319 0.33707 0.33945 0.34239 0.34421 0.34482 0.34569 0.34668 0.34701 0.34885 0.35076 0.35752 0.35864 0.35933 0.36279 0.36556 0.36790 0.39403 0.41868 0.42922 0.43439 0.44526 0.44768 0.45906 0.46597 0.47495 0.47807 0.48339 0.49960 0.50691 0.52432 0.53493 0.54952 0.56101 0.57517 0.64142 0.88239 -1.43804755e-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 3.33108 2.56733 2.55671 2.56853 2.67957 2.72404 2.66536 2.63409 2.60678 2.40623 2.64590 2.47433 2.63066 2.87780 2.06491 2.06443 2.86627 2.07188 2.07429 2.66168 2.64632 2.89202 2.06916 2.06904 2.63323 2.84101 2.62553 2.04694 2.62339 2.04259 2.56874 2.03246 2.06827 2.06533 2.06832 2.03362 2.62697 2.04560 2.03776 1.97819 2.20213 2.22208 1.85895 2.14528 1.84163 2.03947 2.02066 2.22271 1.96960 1.93261 1.86954 1.89723 1.90245 1.89063 1.89646 1.91401 1.90372 1.92689 1.93835 1.88428 2.09451 2.11818 2.06664 1.94419 1.89906 1.90204 1.92171 1.92301 1.87220 2.10781 2.09262 2.08271 2.11470 2.07566 2.09281 2.08050 2.10162 2.10106 1.84282 2.12520 2.31504 1.93973 1.93553 1.94001 1.88221 1.88171 1.88221 1.94972 2.14021 2.19314 1.85534 1.85337 1.96416 1.85353 1.96530 1.96333 2.07974 2.09781 2.10564 2.07959 2.08688 2.11670 1.93161 2.12149 2.23007 -1.17762 0.95360 3.01177 -3.05459 1.12097 -0.93920 -0.24688 2.86873 2.88602 -0.28156 3.13514 -0.02164 0.00075 3.12716 -3.12956 -0.00351 0.00471 3.13076 -3.13515 0.03589 -2.09449 1.14292 -0.00797 -3.13345 0.00848 -3.12778 -0.86432 -3.01531 1.21044 2.24810 0.09711 -1.96032 -3.12878 -1.00709 1.02909 -1.02911 1.09258 3.12876 1.06042 -3.10108 -1.06490 -3.07588 0.07570 -0.02730 3.12428 3.06665 -0.07043 0.01939 -3.11769 1.04954 -3.14010 -1.04637 -1.05893 1.03462 3.12835 -3.12054 -1.02699 1.06674 0.01803 -3.12478 -3.13349 0.00688 0.98628 3.08299 -1.10644 -2.14546 -0.04875 2.04500 -0.00233 3.13638 3.13471 -0.00976 3.13824 -0.00033 -0.00213 -3.14070 -0.00564 3.13021 -3.12968 0.00617 3.13712 -0.00751 -0.00157 3.13698 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00010 0.00009 0.00012 -0.00022 -0.00021 -0.00021 0.00041 0.00042 0.00033 0.00034 -0.00003 -0.00006 0.00003 0.00001 0.00011 0.00004 0.00004 -0.00003 0.00008 0.00007 -0.00007 -0.00007 -0.00009 -0.00002 0.00011 0.00002 -0.00014 -0.00012 -0.00015 -0.00012 -0.00011 -0.00014 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00011 -0.00005 -0.00010 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 -0.00000 0.00009 0.00005 0.00009 0.00011 0.00008 0.00004 0.00006 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00009 0.00001 -0.00006 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 3.33108 2.56734 2.55672 2.56854 2.67957 2.72402 2.66536 2.63409 2.60678 2.40624 2.64589 2.47432 2.63066 2.87780 2.06490 2.06443 2.86627 2.07188 2.07429 2.66168 2.64633 2.89202 2.06915 2.06904 2.63323 2.84101 2.62552 2.04695 2.62339 2.04259 2.56873 2.03245 2.06826 2.06533 2.06832 2.03361 2.62696 2.04560 2.03776 1.97818 2.20215 2.22207 1.85894 2.14527 1.84162 2.03949 2.02067 2.22269 1.96960 1.93260 1.86954 1.89723 1.90243 1.89066 1.89645 1.91400 1.90372 1.92690 1.93836 1.88428 2.09453 2.11817 2.06663 1.94419 1.89905 1.90203 1.92171 1.92301 1.87220 2.10781 2.09262 2.08271 2.11470 2.07566 2.09281 2.08050 2.10162 2.10107 1.84283 2.12520 2.31502 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94973 2.14019 2.19315 1.85535 1.85337 1.96417 1.85351 1.96531 1.96334 2.07974 2.09781 2.10563 2.07959 2.08688 2.11671 1.93161 2.12149 2.23008 -1.17752 0.95369 3.01190 -3.05480 1.12076 -0.93940 -0.24647 2.86915 2.88635 -0.28122 3.13510 -0.02170 0.00079 3.12717 -3.12946 -0.00347 0.00475 3.13074 -3.13507 0.03595 -2.09456 1.14285 -0.00806 -3.13348 0.00860 -3.12776 -0.86446 -3.01544 1.21029 2.24798 0.09700 -1.96046 -3.12880 -1.00710 1.02907 -1.02915 1.09255 3.12872 1.06039 -3.10110 -1.06493 -3.07593 0.07559 -0.02735 3.12418 3.06668 -0.07041 0.01941 -3.11767 1.04951 -3.14012 -1.04639 -1.05895 1.03459 3.12833 -3.12057 -1.02702 1.06671 0.01807 -3.12478 -3.13341 0.00693 0.98638 3.08310 -1.10635 -2.14542 -0.04870 2.04503 -0.00231 3.13639 3.13473 -0.00975 3.13823 -0.00032 -0.00210 -3.14065 -0.00573 3.13022 -3.12974 0.00621 3.13711 -0.00754 -0.00158 3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001076 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.397417e-10 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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 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 38 113.342 126.173 127.3155 106.5101 122.9155 105.5175 116.853 115.7755 127.3519 112.8497 110.7304 107.1169 108.7034 109.0022 108.3249 108.6589 109.6647 109.0751 110.4027 111.0592 107.9611 120.0066 121.3627 118.4095 111.3938 108.8079 108.9787 110.1059 110.1801 107.2691 120.7685 119.8983 119.3307 121.1634 118.9268 119.9093 119.2039 120.4142 120.3819 105.5861 121.7648 132.6418 111.1384 110.8978 111.1542 107.8426 107.814 107.8427 111.711 122.6249 125.6574 106.3034 106.1901 112.5383 106.1997 112.6035 112.4906 119.1602 120.1956 120.644 119.152 119.5696 121.2782 110.673 121.5523 127.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4727 54.6373 172.5618 -175.0148 64.2268 -53.8119 -14.145 164.3659 165.3569 -16.1322 179.6301 -1.24 0.0432 179.1731 -179.3107 -0.2011 0.2699 179.3796 -179.6309 2.0561 -120.0053 65.4846 -0.4565 -179.5336 0.4859 -179.2086 -49.522 -172.7647 69.3533 128.8067 5.564 -112.318 -179.2658 -57.7019 58.9625 -58.9638 62.6002 179.2645 60.7573 -177.6787 -61.0144 -176.2351 4.3375 -1.5642 179.0083 175.7063 -4.0355 1.111 -178.6307 60.134 -179.9146 -59.9526 -60.6723 59.2791 179.241 -178.7937 -58.8423 61.1196 1.0333 -179.0368 -179.536 0.3939 56.5099 176.6424 -63.3942 -122.9259 -2.7933 117.17 -0.1334 179.7014 179.6058 -0.5593 179.8081 -0.0187 -0.1218 -179.9487 -0.3229 179.3477 -179.3172 0.3534 179.7438 -0.4301 -0.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411601727 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 6.043532 0.000000 5.151907 2.146851 0.000000 6.042131 2.151170 2.145534 0.000000 7.728426 4.177653 6.159148 5.632345 0.000000 8.047701 4.044707 5.856967 4.389825 2.843773 0.000000 5.896781 2.913996 4.168375 2.877773 3.564973 2.266062 0.000000 10.232419 5.947947 7.840026 6.246927 4.057602 2.207590 4.438623 0.000000 6.705658 3.299805 4.992662 3.842386 2.440429 1.395953 1.265931 3.557566 0.000000 6.617805 3.811547 5.556589 4.919778 1.396509 2.486743 2.482579 4.244615 1.515820 0.000000 7.840850 3.439450 5.491561 5.222631 1.417875 3.362527 3.881525 4.591207 2.996381 2.364037 0.000000 4.510127 2.945395 3.643464 2.969097 4.128212 3.578761 1.389015 5.772000 2.327659 2.905206 4.383742 0.000000 9.254355 4.665046 6.710341 6.487301 2.382347 4.345269 5.299521 4.943891 4.322766 3.668232 1.512628 5.890343 0.000000 3.984557 2.352059 2.353674 2.355954 4.887041 4.549854 2.421034 6.737347 3.378669 3.879397 4.759358 1.400316 6.230129 0.000000 3.982018 4.251503 4.755576 4.269415 4.610783 4.338780 2.417537 6.426515 3.068987 3.248160 5.166340 1.392860 6.652476 2.402526 0.000000 2.693796 3.425315 2.697862 3.426351 5.881496 5.857337 3.688205 8.060414 4.604448 4.849679 5.764785 2.419743 7.214551 1.387400 2.771855 0.000000 8.649238 4.304209 5.918002 4.116545 4.121378 1.382512 2.772861 2.245460 2.466793 3.793527 4.360944 4.155728 5.230840 4.941695 5.074808 6.306044 0.000000 9.725645 4.725433 6.599593 6.645593 3.737679 5.357603 6.102218 5.963774 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5.835132 1.075530 6.477609 3.245980 4.031273 6.243977 6.583530 2.232766 4.867708 4.787181 3.920482 5.336099 5.702472 6.755622 5.054423 6.467481 0.000000 9.155739 3.864105 5.575197 5.849159 4.099042 5.364568 5.716450 6.208317 5.249064 5.100767 2.782628 6.149920 2.179005 5.971401 7.216197 6.875090 5.734616 1.094479 5.692637 5.204446 7.987200 7.820271 6.214375 5.287490 6.034854 2.573869 3.150873 2.523475 3.082013 7.627509 7.044952 5.894818 0.000000 10.088315 5.425653 7.084775 7.501567 4.572211 6.465301 7.001517 7.063149 6.339969 5.813419 3.469750 7.368851 2.174819 7.297766 8.245382 8.080057 7.040519 1.092927 6.504976 6.737771 8.952908 8.862961 7.361853 5.981706 6.591305 3.763736 3.784666 2.510308 2.508666 8.561973 8.274000 7.371304 1.767881 0.000000 8.416657 4.247182 5.676295 6.412564 4.105942 6.096444 6.056877 7.233251 5.613804 5.066846 2.781458 6.140074 2.179225 5.895140 6.980612 6.512277 6.757664 1.094508 6.454123 5.441530 7.517933 7.290921 7.390873 4.946433 5.973554 3.119291 2.599282 3.081603 2.527640 7.446588 6.645564 6.918094 1.768837 1.767905 0.000000 9.289038 5.696647 7.692296 6.542233 2.571294 2.159084 4.047446 2.124921 2.822888 2.687589 3.742365 5.109105 4.381494 6.216395 5.485468 7.391051 3.252619 5.761615 1.076144 6.426054 6.785452 7.621507 3.200216 3.769891 2.402762 3.816543 4.566554 3.939656 4.687338 4.976045 8.268262 4.230177 5.847176 6.397596 6.376344 0.000000 2.875440 6.037601 6.020417 6.025259 6.234041 6.463603 4.586904 8.521396 5.153577 4.991640 6.598238 3.408956 7.998771 3.872495 2.148249 3.402154 7.292319 8.722513 7.376260 5.375823 1.082485 2.153658 8.472290 4.168418 5.078377 6.746490 5.967100 8.648143 8.071978 2.473940 4.292635 7.110271 8.885187 9.738605 8.318949 7.289416 0.000000 10.922659 6.108738 7.795852 5.962152 5.730981 3.248214 5.007766 2.161422 4.586985 5.694108 6.054645 6.399265 6.654789 7.116848 7.303320 8.499419 2.192328 7.384871 3.174150 6.647786 8.652547 9.167877 1.078338 6.619793 5.908832 5.314183 6.926820 6.023861 7.486302 7.079567 9.156692 2.749112 6.820877 8.004149 8.143702 4.184529 9.405366 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1396353 0.1337066 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= 622 621 621 621 622 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 2144.9273236861 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 -0.0412960934 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 2133.9296916529 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 -0.0407458870 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 2143.0291255767 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 -0.0411819691 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 2143.6283834500 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 -0.0411490392 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 2143.4931294010 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 -0.0409688453 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 2143.8378462613 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 -0.0410214708 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 2143.6809216770 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 -0.0410133103 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 2143.5915580058 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 -0.0410240968 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 2143.5688778400 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 -0.0410222909 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 2143.4752501636 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 -0.0410101738 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 2143.6287073601 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 -0.0410116138 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 2143.5784759954 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 -0.0410203806 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 2143.5698157486 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 -0.0410221003 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 2143.5293492469 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 -0.0410022045 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 2143.5236297472 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 -0.0410063378 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 2143.5550730072 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 -0.0410175733 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 2143.5509502062 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 -0.0410069486 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 2143.5142512681 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 -0.0410051714 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 2143.5538234226 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 -0.0410176984 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 2143.5274573563 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 -0.0410054129 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69557894713 -1579.89372033499 -0.198141387855 -1580.16925799783 -0.275537662842 -1580.19177755395 -0.022519556124 -1580.20386790636 -0.012090352407 -1580.20436120365 -0.000493297290 -1580.20441620527 -0.000055001620 -1580.20442268873 -0.000006483458 -1580.20442298576 -0.000000297033 -1580.20442305354 -0.000000067776 -1580.20442305814 -0.000000004597 -1580.20442305865 -0.000000000518 -1580.20442305862 0.000000000034 -1580.20442305881 -0.000000000186 -1580.20442305863 0.000000000179 -1580.20442306 15 1.575502397787e+03 -8.024076407593e+03 2.714303291362e+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. -1.21390952e+00 4.16214569e-01 -1.30435785e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 -0.014387204 0.004379305 0.001618558 0.013546517 0.005224449 0.007875252 -0.010051812 -0.005354532 0.011673318 0.005684510 -0.014945509 -0.006664973 0.008918732 0.007980606 -0.001107391 -0.001233066 0.001096690 0.000577168 -0.002097615 -0.008088508 -0.002149983 0.015697122 -0.000632238 -0.003430153 -0.000625040 0.006026781 -0.000000110 -0.009501601 0.001966209 -0.006921053 -0.000914550 -0.004774330 0.010335374 -0.001059125 0.000790581 -0.000249967 0.001991005 0.001110447 -0.000130784 -0.001640590 0.000335542 -0.000514464 0.000593426 0.002449813 -0.004708526 -0.003494253 -0.001794567 0.004076436 -0.003939381 -0.009509796 0.001069624 0.000647916 -0.001123986 0.003670936 -0.000469747 0.016354765 0.000354348 -0.007070838 0.010739582 -0.007439739 -0.000503259 0.003206031 -0.004082525 0.007129816 -0.002302525 -0.000258065 0.003612025 -0.012775403 -0.001639472 0.000807179 -0.000683677 0.000718896 0.001081263 -0.000339910 -0.000518088 -0.000474970 -0.000648260 -0.001748419 -0.001048406 0.000864918 -0.000743626 0.000565165 -0.000503126 -0.001625752 -0.000564557 0.001655614 -0.000742272 0.001449655 0.000077038 0.000024785 0.000785585 -0.000982592 0.000873473 -0.000236709 0.000584364 0.000080110 -0.000229230 -0.002288189 -0.000521655 0.002002575 0.000774662 0.001156779 -0.002107041 0.000816567 0.000808174 -0.002093096 0.000125635 0.000665138 -0.001012763 0.000709957 -0.000467372 0.000242362 -0.000522407 0.000086019 0.016354765 0.004996824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20808769733 -1580.20847196373 -0.000384266409 -1580.20847504980 -0.000003086065 -1580.20847699045 -0.000001940649 -1580.20847707071 -0.000000080265 -1580.20847710997 -0.000000039262 -1580.20847711225 -0.000000002272 -1580.20847711264 -0.000000000388 -1580.20847711283 -0.000000000196 -1580.20847711269 0.000000000141 -1580.20847711 10 1.574847121349e+03 -8.002461491382e+03 2.703909035327e+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) PT161622S Sun Dec 12 15:14:14 2021 -1.41867522e+00 2.90441950e-01 -1.44791002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2084771 3.894E-9 3.609E-6 -18.1168612,8.7119815,9.4048797,-0.6467069,9.7805937,-3.8262766 C01 [X(C15H15Cl1F3N3O1)] -1.3377513 1.5429255 -0.1524528 0.000002966 -0.000001817 0.000004883 0.000004707 0.000002894 0.000004372 0.000002258 0.000001007 0.000006163 0.000000853 -0.000004816 0.000004031 -0.000000755 -0.000001467 -0.000001346 0.000000914 -0.000003625 -0.000001159 -0.000006189 -0.000001502 0.000006619 -0.000004804 -0.000005579 -0.000011419 0.000000845 0.000002432 -0.000004772 -0.000002967 0.000001070 -0.000004395 0.000001001 0.000002187 -0.000006404 0.000002615 -0.000004112 0.000000483 0.000003966 0.000002448 -0.000002428 -0.000003944 0.000000214 0.000005392 -0.000003406 -0.000002072 0.000003241 0.000002359 -0.000002365 0.000007812 0.000000681 -0.000000818 -0.000002933 0.000004508 0.000004592 -0.000002318 -0.000003851 -0.000002446 0.000003732 -0.000002161 0.000008628 0.000001977 -0.000001844 -0.000003785 0.000004764 -0.000002476 0.000002416 0.000000783 -0.000002171 0.000000246 0.000006047 0.000000170 -0.000002936 -0.000000161 -0.000001474 -0.000004141 -0.000002572 0.000001012 0.000001814 -0.000001694 0.000001769 0.000002309 -0.000001347 0.000001503 0.000002790 -0.000005263 0.000001908 0.000002672 -0.000006576 -0.000003587 -0.000003231 0.000000384 0.000001277 0.000001319 0.000005462 -0.000001423 -0.000001342 0.000001318 0.000004035 0.000005288 -0.000002338 0.000004102 0.000005031 -0.000005391 0.000004885 0.000005050 -0.000003389 -0.000001982 -0.000002112 -0.000004373 -0.000003173 -0.000003417 0.000002747 -0.000002126 -0.000002825 0.000000063 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-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF62 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 CONF62 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/CONF62/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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 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 38 113.342 126.173 127.3155 106.5101 122.9155 105.5175 116.853 115.7755 127.3519 112.8497 110.7304 107.1169 108.7034 109.0022 108.3249 108.6589 109.6647 109.0751 110.4027 111.0592 107.9611 120.0066 121.3627 118.4095 111.3938 108.8079 108.9787 110.1059 110.1801 107.2691 120.7685 119.8983 119.3307 121.1634 118.9268 119.9093 119.2039 120.4142 120.3819 105.5861 121.7648 132.6418 111.1384 110.8978 111.1542 107.8426 107.814 107.8427 111.711 122.6249 125.6574 106.3034 106.1901 112.5383 106.1997 112.6035 112.4906 119.1602 120.1956 120.644 119.152 119.5696 121.2782 110.673 121.5523 127.7738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -67.4727 54.6373 172.5618 -175.0148 64.2268 -53.8119 -14.145 164.3659 165.3569 -16.1322 179.6301 -1.24 0.0432 179.1731 -179.3107 -0.2011 0.2699 179.3796 -179.6309 2.0561 -120.0053 65.4846 -0.4565 -179.5336 0.4859 -179.2086 -49.522 -172.7647 69.3533 128.8067 5.564 -112.318 -179.2658 -57.7019 58.9625 -58.9638 62.6002 179.2645 60.7573 -177.6787 -61.0144 -176.2351 4.3375 -1.5642 179.0083 175.7063 -4.0355 1.111 -178.6307 60.134 -179.9146 -59.9526 -60.6723 59.2791 179.241 -178.7937 -58.8423 61.1196 1.0333 -179.0368 -179.536 0.3939 56.5099 176.6424 -63.3942 -122.9259 -2.7933 117.17 -0.1334 179.7014 179.6058 -0.5593 179.8081 -0.0187 -0.1218 -179.9487 -0.3229 179.3477 -179.3172 0.3534 179.7438 -0.4301 -0.0902 179.7359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00224 0.00307 0.00451 0.00461 0.00573 0.00663 0.01030 0.01180 0.01351 0.01724 0.01799 0.01894 0.01984 0.02067 0.02316 0.02559 0.02636 0.02710 0.02783 0.03164 0.03604 0.03834 0.04250 0.04493 0.04523 0.04779 0.05169 0.05333 0.05895 0.05942 0.06217 0.06753 0.07817 0.09842 0.10018 0.10342 0.10546 0.10735 0.11351 0.11398 0.12037 0.12049 0.12085 0.12226 0.12522 0.13779 0.13914 0.14185 0.15486 0.15922 0.16623 0.17667 0.18174 0.18979 0.19484 0.19599 0.20736 0.21410 0.22569 0.22739 0.23351 0.23546 0.23623 0.23868 0.24534 0.25053 0.25863 0.27177 0.28886 0.28907 0.30086 0.31295 0.31700 0.31921 0.32092 0.32294 0.32553 0.32940 0.33174 0.33443 0.33681 0.33803 0.34126 0.34846 0.35080 0.35915 0.36193 0.36452 0.36949 0.37170 0.37729 0.38408 0.38982 0.39297 0.40480 0.42019 0.42733 0.43966 0.45462 0.46483 0.46666 0.47605 0.49611 0.50481 0.51620 0.57750 0.86223 Angle between quadratic step and forces= 68.77 degrees. 1 2 0.00011806 0.00000001 0.00000001 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 3.33108 2.56733 2.55671 2.56853 2.67957 2.72404 2.66536 2.63409 2.60678 2.40623 2.64590 2.47433 2.63066 2.87780 2.06491 2.06443 2.86627 2.07188 2.07429 2.66168 2.64632 2.89202 2.06916 2.06904 2.63323 2.84101 2.62553 2.04694 2.62339 2.04259 2.56874 2.03246 2.06827 2.06533 2.06832 2.03362 2.62697 2.04560 2.03776 1.97819 2.20213 2.22208 1.85895 2.14528 1.84163 2.03947 2.02066 2.22271 1.96960 1.93261 1.86954 1.89723 1.90245 1.89063 1.89646 1.91401 1.90372 1.92689 1.93835 1.88428 2.09451 2.11818 2.06664 1.94419 1.89906 1.90204 1.92171 1.92301 1.87220 2.10781 2.09262 2.08271 2.11470 2.07566 2.09281 2.08050 2.10162 2.10106 1.84282 2.12520 2.31504 1.93973 1.93553 1.94001 1.88221 1.88171 1.88221 1.94972 2.14021 2.19314 1.85534 1.85337 1.96416 1.85353 1.96530 1.96333 2.07974 2.09781 2.10564 2.07959 2.08688 2.11670 1.93161 2.12149 2.23007 -1.17762 0.95360 3.01177 -3.05459 1.12097 -0.93920 -0.24688 2.86873 2.88602 -0.28156 3.13514 -0.02164 0.00075 3.12716 -3.12956 -0.00351 0.00471 3.13076 -3.13515 0.03589 -2.09449 1.14292 -0.00797 -3.13345 0.00848 -3.12778 -0.86432 -3.01531 1.21044 2.24810 0.09711 -1.96032 -3.12878 -1.00709 1.02909 -1.02911 1.09258 3.12876 1.06042 -3.10108 -1.06490 -3.07588 0.07570 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0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00016 -0.00016 -0.00016 0.00013 0.00007 0.00009 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00003 0.00003 -0.00000 0.00006 0.00013 -0.00008 -0.00008 -0.00005 -0.00002 0.00006 0.00002 -0.00003 0.00000 -0.00003 -0.00009 -0.00006 -0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.33106 2.56733 2.55672 2.56854 2.67958 2.72402 2.66536 2.63409 2.60677 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66169 2.64633 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04695 2.62340 2.04259 2.56873 2.03246 2.06826 2.06533 2.06832 2.03362 2.62696 2.04560 2.03776 1.97819 2.20214 2.22207 1.85895 2.14529 1.84163 2.03947 2.02067 2.22270 1.96957 1.93260 1.86955 1.89722 1.90246 1.89066 1.89646 1.91401 1.90372 1.92689 1.93834 1.88428 2.09452 2.11818 2.06663 1.94419 1.89905 1.90203 1.92172 1.92301 1.87220 2.10782 2.09261 2.08271 2.11470 2.07567 2.09281 2.08050 2.10163 2.10106 1.84283 2.12520 2.31504 1.93973 1.93553 1.94000 1.88221 1.88171 1.88221 1.94972 2.14021 2.19313 1.85534 1.85336 1.96417 1.85352 1.96531 1.96333 2.07974 2.09781 2.10563 2.07959 2.08689 2.11670 1.93161 2.12149 2.23007 -1.17762 0.95357 3.01177 -3.05475 1.12081 -0.93936 -0.24675 2.86880 2.88612 -0.28152 3.13512 -0.02166 0.00077 3.12718 -3.12951 -0.00348 0.00474 3.13076 -3.13509 0.03601 -2.09457 1.14284 -0.00802 -3.13347 0.00854 -3.12776 -0.86435 -3.01531 1.21041 2.24801 0.09705 -1.96041 -3.12880 -1.00710 1.02907 -1.02913 1.09257 3.12874 1.06039 -3.10109 -1.06492 -3.07588 0.07570 -0.02730 3.12428 3.06665 -0.07042 0.01938 -3.11769 1.04952 -3.14011 -1.04638 -1.05895 1.03460 3.12834 -3.12056 -1.02701 1.06672 0.01804 -3.12478 -3.13349 0.00687 0.98627 3.08298 -1.10646 -2.14548 -0.04876 2.04498 -0.00232 3.13639 3.13471 -0.00977 3.13824 -0.00033 -0.00212 -3.14069 -0.00568 3.13021 -3.12972 0.00616 3.13712 -0.00751 -0.00158 3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000506 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.405751e-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 1.7627 1.3586 1.353 1.3592 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4002 1.3094 1.3921 1.5229 1.0927 1.0924 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0929 1.0945 1.0761 1.3901 1.0825 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 38 113.342 126.173 127.3155 106.5101 122.9155 105.5175 116.853 115.7755 127.3519 112.8497 110.7304 107.1169 108.7034 109.0022 108.3249 108.6589 109.6647 109.0751 110.4027 111.0592 107.9611 120.0066 121.3627 118.4095 111.3938 108.8079 108.9787 110.1059 110.1801 107.2691 120.7685 119.8983 119.3307 121.1634 118.9268 119.9093 119.2039 120.4142 120.3819 105.5861 121.7648 132.6418 111.1384 110.8978 111.1542 107.8426 107.814 107.8427 111.711 122.6249 125.6574 106.3034 106.1901 112.5383 106.1997 112.6035 112.4906 119.1602 120.1956 120.644 119.152 119.5696 121.2782 110.673 121.5523 127.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4727 54.6373 172.5618 -175.0148 64.2268 -53.8119 -14.145 164.3659 165.3569 -16.1322 179.6301 -1.24 0.0432 179.1731 -179.3107 -0.2011 0.2699 179.3796 -179.6309 2.0561 -120.0053 65.4846 -0.4565 -179.5336 0.4859 -179.2086 -49.522 -172.7647 69.3533 128.8067 5.564 -112.318 -179.2658 -57.7019 58.9625 -58.9638 62.6002 179.2645 60.7573 -177.6787 -61.0144 -176.2351 4.3375 -1.5642 179.0083 175.7063 -4.0355 1.111 -178.6307 60.134 -179.9146 -59.9526 -60.6723 59.2791 179.241 -178.7937 -58.8423 61.1196 1.0333 -179.0368 -179.536 0.3939 56.5099 176.6424 -63.3942 -122.9259 -2.7933 117.17 -0.1334 179.7014 179.6058 -0.5593 179.8081 -0.0187 -0.1218 -179.9487 -0.3229 179.3477 -179.3172 0.3534 179.7438 -0.4301 -0.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5274573563 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 -0.0410054129 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.122652 0.000000 5.179316 2.169836 0.000000 6.067898 2.173223 2.168872 0.000000 7.704809 4.176242 6.141600 5.695628 0.000000 8.128673 4.065552 5.925484 4.495869 2.895663 0.000000 5.952099 2.902856 4.202181 2.942768 3.534066 2.287618 0.000000 10.339679 5.943802 7.900186 6.356088 4.134000 2.225669 4.488273 0.000000 6.772877 3.370827 5.083022 3.965562 2.450878 1.410447 1.273324 3.585958 0.000000 6.726424 3.990506 5.722802 5.098217 1.417970 2.485261 2.508670 4.227576 1.522868 0.000000 7.535595 3.291741 5.277795 5.171642 1.441497 3.493320 3.748229 4.836662 2.992783 2.389204 0.000000 4.554144 2.967644 3.677550 3.020349 4.083303 3.613688 1.400150 5.832594 2.349335 2.958624 4.154630 0.000000 8.825510 4.415838 6.365570 6.407670 2.403642 4.582852 5.213106 5.386976 4.377881 3.698758 1.516762 5.665686 0.000000 4.020002 2.381531 2.377870 2.381386 4.848589 4.594039 2.432449 6.793971 3.428488 3.990187 4.502520 1.408502 5.920836 0.000000 4.021031 4.290249 4.789508 4.314818 4.570015 4.379862 2.441806 6.507042 3.077212 3.259946 4.928393 1.400375 6.420232 2.412836 0.000000 2.723696 3.468974 2.706871 3.430471 5.841321 5.909375 3.709722 8.127163 4.657419 4.965420 5.469171 2.435910 6.825787 1.393444 2.788015 0.000000 8.750562 4.237222 5.942594 4.187133 4.137441 1.393902 2.822115 2.263126 2.500623 3.808129 4.440211 4.214530 5.421858 4.980567 5.163175 6.356891 0.000000 9.082462 4.370568 6.078316 6.469832 3.770920 5.606594 5.959515 6.467383 5.367333 4.902484 2.517169 6.289247 1.530394 6.206960 7.193904 7.013068 6.209098 0.000000 9.241501 5.224346 7.199933 5.845151 2.961418 1.379448 3.587280 1.309358 2.500229 2.941994 3.848444 4.830365 4.597342 5.871690 5.409459 7.145078 2.222320 5.809567 0.000000 5.219102 1.358571 1.352955 1.359205 5.079086 4.613808 2.861130 6.644656 3.767115 4.543578 4.412737 2.520936 5.665566 1.503399 3.794965 2.500854 4.688304 5.674578 5.915411 0.000000 2.730966 4.982033 4.967468 4.972651 5.614693 5.741833 3.713362 7.885660 4.403463 4.400372 5.829851 2.430031 7.269105 2.790016 1.389368 2.421485 6.497864 7.907490 6.767611 4.293362 0.000000 1.762732 4.635192 4.094955 4.601652 6.160558 6.374896 4.189558 8.589628 5.033857 5.120460 6.050320 2.791426 7.436444 2.399288 2.396869 1.388238 6.991871 7.811189 7.514578 3.774017 1.390133 0.000000 10.065547 5.413781 7.204988 5.461382 4.706233 2.192919 4.114842 1.392088 3.564913 4.624554 5.126709 5.514326 5.830002 6.322569 6.372680 7.699214 1.359317 6.679518 2.151189 5.987602 7.737024 8.303462 0.000000 5.751476 3.828138 5.275788 4.996107 2.074015 3.387586 2.647763 5.285162 2.140171 1.092702 2.622100 2.536526 3.993652 3.430647 2.652524 4.181962 4.605463 5.021809 4.013877 4.217272 3.573583 4.226851 5.566998 0.000000 7.182940 5.044216 6.709878 5.964011 2.028775 2.822145 3.148636 4.221965 2.143818 1.092448 3.304736 3.604305 4.424590 4.803769 3.553803 5.697072 4.198605 5.762984 2.924932 5.500425 4.689510 5.634510 4.834118 1.771458 0.000000 7.571630 2.521248 4.649127 4.314989 2.084150 3.012354 3.261079 4.438846 2.680975 2.686955 1.096394 3.860710 2.159195 4.104308 4.885541 5.233144 3.685339 2.759444 3.609740 3.731652 5.870259 6.001772 4.456551 3.019878 3.685470 0.000000 6.657884 3.096444 4.790017 5.064184 2.077738 4.167692 3.819419 5.774783 3.326034 2.599147 1.097668 3.839048 2.168397 3.997240 4.517195 4.751396 5.129489 2.784205 4.705213 4.070215 5.203259 5.291058 5.982679 2.350599 3.557589 1.774595 0.000000 9.665322 4.926189 6.997705 6.750782 2.619185 4.366415 5.461832 4.723176 4.501447 3.978213 2.137835 6.147333 1.094950 6.529330 6.937263 7.561717 5.106810 2.166353 4.125247 6.200083 7.921180 8.186546 5.269453 4.526258 4.574258 2.494280 3.061356 0.000000 8.976227 5.236633 7.084240 7.248472 2.631868 5.239860 5.820775 6.004143 4.924432 3.937912 2.139982 6.142775 1.094891 6.465695 6.697562 7.240435 6.233476 2.167250 5.123440 6.405592 7.454442 7.689760 6.614154 4.127992 4.495444 3.056309 2.496777 1.763373 0.000000 4.876673 5.007041 5.760308 5.042299 4.469639 4.152508 2.665598 6.107047 2.984767 3.065396 5.132392 2.145174 6.586978 3.393092 1.083196 3.871174 5.046166 7.550434 4.998045 4.662714 2.145807 3.380886 6.123895 2.683854 3.024602 5.168918 4.879258 6.989655 6.796656 0.000000 2.858771 3.712486 2.342280 3.652780 6.592126 6.727094 4.582561 8.916013 5.535743 5.855966 6.024873 3.416353 7.272219 2.152905 3.868891 1.080893 7.070416 7.238961 7.983404 2.703722 3.399198 2.147873 8.412889 5.072244 6.658640 5.741868 5.254758 8.056841 7.717263 4.952055 0.000000 8.311956 3.793449 5.231754 3.306335 4.722263 2.162908 2.628904 3.322066 2.801645 4.263903 4.803222 3.912056 5.883622 4.468956 4.994712 5.835132 1.075530 6.477609 3.245980 4.031273 6.243977 6.583530 2.232766 4.867708 4.787181 3.920482 5.336099 5.702472 6.755622 5.054423 6.467481 0.000000 9.155739 3.864105 5.575197 5.849159 4.099042 5.364568 5.716450 6.208317 5.249064 5.100767 2.782628 6.149920 2.179005 5.971401 7.216197 6.875090 5.734616 1.094479 5.692637 5.204446 7.987200 7.820271 6.214375 5.287490 6.034854 2.573869 3.150873 2.523475 3.082013 7.627509 7.044952 5.894818 0.000000 10.088315 5.425653 7.084775 7.501567 4.572211 6.465301 7.001517 7.063149 6.339969 5.813419 3.469750 7.368851 2.174819 7.297766 8.245382 8.080057 7.040519 1.092927 6.504976 6.737771 8.952908 8.862961 7.361853 5.981706 6.591305 3.763736 3.784666 2.510308 2.508666 8.561973 8.274000 7.371304 1.767881 0.000000 8.416657 4.247182 5.676295 6.412564 4.105942 6.096444 6.056877 7.233251 5.613804 5.066846 2.781458 6.140074 2.179225 5.895140 6.980612 6.512277 6.757664 1.094508 6.454123 5.441530 7.517933 7.290921 7.390873 4.946433 5.973554 3.119291 2.599282 3.081603 2.527640 7.446588 6.645564 6.918094 1.768837 1.767905 0.000000 9.289038 5.696647 7.692296 6.542233 2.571294 2.159084 4.047446 2.124921 2.822888 2.687589 3.742365 5.109105 4.381494 6.216395 5.485468 7.391051 3.252619 5.761615 1.076144 6.426054 6.785452 7.621507 3.200216 3.769891 2.402762 3.816543 4.566554 3.939656 4.687338 4.976045 8.268262 4.230177 5.847176 6.397596 6.376344 0.000000 2.875440 6.037601 6.020417 6.025259 6.234041 6.463603 4.586904 8.521396 5.153577 4.991640 6.598238 3.408956 7.998771 3.872495 2.148249 3.402154 7.292319 8.722513 7.376260 5.375823 1.082485 2.153658 8.472290 4.168418 5.078377 6.746490 5.967100 8.648143 8.071978 2.473940 4.292635 7.110271 8.885187 9.738605 8.318949 7.289416 0.000000 10.922659 6.108738 7.795852 5.962152 5.730981 3.248214 5.007766 2.161422 4.586985 5.694108 6.054645 6.399265 6.654789 7.116848 7.303320 8.499419 2.192328 7.384871 3.174150 6.647786 8.652547 9.167877 1.078338 6.619793 5.908832 5.314183 6.926820 6.023861 7.486302 7.079567 9.156692 2.749112 6.820877 8.004149 8.143702 4.184529 9.405366 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1396353 0.1337066 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847711266 -1580.20847711 1 1.574847123004e+03 -8.002461492331e+03 2.703909034622e+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. 11759 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= 3.23D+02 8.87D+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= 4.57D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.08D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.29D-03 6.46D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.57D-06 2.73D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.94D-08 1.10D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.91D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.07D-14 2.33D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.43D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.243 -34.238 239.007 12.621 11.925 282.274 416.990 -35.358 248.286 7.897 14.145 305.260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87290.200S Sun Dec 12 16:14:56 2021 -1.41867669e+00 2.90441803e-01 -1.44790987e+00 4.16242579e+02 -3.42376659e+01 2.39006881e+02 1.26211230e+01 1.19252991e+01 2.82273774e+02 -5.0317 0.0009 0.0019 0.0021 5.6845 10.2288 19.6879 30.1672 41.3373 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 19.5174 30.0967 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0.000004102 0.000005031 -0.000005392 0.000004886 0.000005050 -0.000003389 -0.000001976 -0.000002116 -0.000004374 -0.000003169 -0.000003423 0.000002752 -0.000002114 -0.000002832 0.000000060 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 12-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/CONF62/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF62 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 2143.5274573563 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 -0.0410054129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122652 0.000000 5.179316 2.169836 0.000000 6.067898 2.173223 2.168872 0.000000 7.704809 4.176242 6.141600 5.695628 0.000000 8.128673 4.065552 5.925484 4.495869 2.895663 0.000000 5.952099 2.902856 4.202181 2.942768 3.534066 2.287618 0.000000 10.339679 5.943802 7.900186 6.356088 4.134000 2.225669 4.488273 0.000000 6.772877 3.370827 5.083022 3.965562 2.450878 1.410447 1.273324 3.585958 0.000000 6.726424 3.990506 5.722802 5.098217 1.417970 2.485261 2.508670 4.227576 1.522868 0.000000 7.535595 3.291741 5.277795 5.171642 1.441497 3.493320 3.748229 4.836662 2.992783 2.389204 0.000000 4.554144 2.967644 3.677550 3.020349 4.083303 3.613688 1.400150 5.832594 2.349335 2.958624 4.154630 0.000000 8.825510 4.415838 6.365570 6.407670 2.403642 4.582852 5.213106 5.386976 4.377881 3.698758 1.516762 5.665686 0.000000 4.020002 2.381531 2.377870 2.381386 4.848589 4.594039 2.432449 6.793971 3.428488 3.990187 4.502520 1.408502 5.920836 0.000000 4.021031 4.290249 4.789508 4.314818 4.570015 4.379862 2.441806 6.507042 3.077212 3.259946 4.928393 1.400375 6.420232 2.412836 0.000000 2.723696 3.468974 2.706871 3.430471 5.841321 5.909375 3.709722 8.127163 4.657419 4.965420 5.469171 2.435910 6.825787 1.393444 2.788015 0.000000 8.750562 4.237222 5.942594 4.187133 4.137441 1.393902 2.822115 2.263126 2.500623 3.808129 4.440211 4.214530 5.421858 4.980567 5.163175 6.356891 0.000000 9.082462 4.370568 6.078316 6.469832 3.770920 5.606594 5.959515 6.467383 5.367333 4.902484 2.517169 6.289247 1.530394 6.206960 7.193904 7.013068 6.209098 0.000000 9.241501 5.224346 7.199933 5.845151 2.961418 1.379448 3.587280 1.309358 2.500229 2.941994 3.848444 4.830365 4.597342 5.871690 5.409459 7.145078 2.222320 5.809567 0.000000 5.219102 1.358571 1.352955 1.359205 5.079086 4.613808 2.861130 6.644656 3.767115 4.543578 4.412737 2.520936 5.665566 1.503399 3.794965 2.500854 4.688304 5.674578 5.915411 0.000000 2.730966 4.982033 4.967468 4.972651 5.614693 5.741833 3.713362 7.885660 4.403463 4.400372 5.829851 2.430031 7.269105 2.790016 1.389368 2.421485 6.497864 7.907490 6.767611 4.293362 0.000000 1.762732 4.635192 4.094955 4.601652 6.160558 6.374896 4.189558 8.589628 5.033857 5.120460 6.050320 2.791426 7.436444 2.399288 2.396869 1.388238 6.991871 7.811189 7.514578 3.774017 1.390133 0.000000 10.065547 5.413781 7.204988 5.461382 4.706233 2.192919 4.114842 1.392088 3.564913 4.624554 5.126709 5.514326 5.830002 6.322569 6.372680 7.699214 1.359317 6.679518 2.151189 5.987602 7.737024 8.303462 0.000000 5.751476 3.828138 5.275788 4.996107 2.074015 3.387586 2.647763 5.285162 2.140171 1.092702 2.622100 2.536526 3.993652 3.430647 2.652524 4.181962 4.605463 5.021809 4.013877 4.217272 3.573583 4.226851 5.566998 0.000000 7.182940 5.044216 6.709878 5.964011 2.028775 2.822145 3.148636 4.221965 2.143818 1.092448 3.304736 3.604305 4.424590 4.803769 3.553803 5.697072 4.198605 5.762984 2.924932 5.500425 4.689510 5.634510 4.834118 1.771458 0.000000 7.571630 2.521248 4.649127 4.314989 2.084150 3.012354 3.261079 4.438846 2.680975 2.686955 1.096394 3.860710 2.159195 4.104308 4.885541 5.233144 3.685339 2.759444 3.609740 3.731652 5.870259 6.001772 4.456551 3.019878 3.685470 0.000000 6.657884 3.096444 4.790017 5.064184 2.077738 4.167692 3.819419 5.774783 3.326034 2.599147 1.097668 3.839048 2.168397 3.997240 4.517195 4.751396 5.129489 2.784205 4.705213 4.070215 5.203259 5.291058 5.982679 2.350599 3.557589 1.774595 0.000000 9.665322 4.926189 6.997705 6.750782 2.619185 4.366415 5.461832 4.723176 4.501447 3.978213 2.137835 6.147333 1.094950 6.529330 6.937263 7.561717 5.106810 2.166353 4.125247 6.200083 7.921180 8.186546 5.269453 4.526258 4.574258 2.494280 3.061356 0.000000 8.976227 5.236633 7.084240 7.248472 2.631868 5.239860 5.820775 6.004143 4.924432 3.937912 2.139982 6.142775 1.094891 6.465695 6.697562 7.240435 6.233476 2.167250 5.123440 6.405592 7.454442 7.689760 6.614154 4.127992 4.495444 3.056309 2.496777 1.763373 0.000000 4.876673 5.007041 5.760308 5.042299 4.469639 4.152508 2.665598 6.107047 2.984767 3.065396 5.132392 2.145174 6.586978 3.393092 1.083196 3.871174 5.046166 7.550434 4.998045 4.662714 2.145807 3.380886 6.123895 2.683854 3.024602 5.168918 4.879258 6.989655 6.796656 0.000000 2.858771 3.712486 2.342280 3.652780 6.592126 6.727094 4.582561 8.916013 5.535743 5.855966 6.024873 3.416353 7.272219 2.152905 3.868891 1.080893 7.070416 7.238961 7.983404 2.703722 3.399198 2.147873 8.412889 5.072244 6.658640 5.741868 5.254758 8.056841 7.717263 4.952055 0.000000 8.311956 3.793449 5.231754 3.306335 4.722263 2.162908 2.628904 3.322066 2.801645 4.263903 4.803222 3.912056 5.883622 4.468956 4.994712 5.835132 1.075530 6.477609 3.245980 4.031273 6.243977 6.583530 2.232766 4.867708 4.787181 3.920482 5.336099 5.702472 6.755622 5.054423 6.467481 0.000000 9.155739 3.864105 5.575197 5.849159 4.099042 5.364568 5.716450 6.208317 5.249064 5.100767 2.782628 6.149920 2.179005 5.971401 7.216197 6.875090 5.734616 1.094479 5.692637 5.204446 7.987200 7.820271 6.214375 5.287490 6.034854 2.573869 3.150873 2.523475 3.082013 7.627509 7.044952 5.894818 0.000000 10.088315 5.425653 7.084775 7.501567 4.572211 6.465301 7.001517 7.063149 6.339969 5.813419 3.469750 7.368851 2.174819 7.297766 8.245382 8.080057 7.040519 1.092927 6.504976 6.737771 8.952908 8.862961 7.361853 5.981706 6.591305 3.763736 3.784666 2.510308 2.508666 8.561973 8.274000 7.371304 1.767881 0.000000 8.416657 4.247182 5.676295 6.412564 4.105942 6.096444 6.056877 7.233251 5.613804 5.066846 2.781458 6.140074 2.179225 5.895140 6.980612 6.512277 6.757664 1.094508 6.454123 5.441530 7.517933 7.290921 7.390873 4.946433 5.973554 3.119291 2.599282 3.081603 2.527640 7.446588 6.645564 6.918094 1.768837 1.767905 0.000000 9.289038 5.696647 7.692296 6.542233 2.571294 2.159084 4.047446 2.124921 2.822888 2.687589 3.742365 5.109105 4.381494 6.216395 5.485468 7.391051 3.252619 5.761615 1.076144 6.426054 6.785452 7.621507 3.200216 3.769891 2.402762 3.816543 4.566554 3.939656 4.687338 4.976045 8.268262 4.230177 5.847176 6.397596 6.376344 0.000000 2.875440 6.037601 6.020417 6.025259 6.234041 6.463603 4.586904 8.521396 5.153577 4.991640 6.598238 3.408956 7.998771 3.872495 2.148249 3.402154 7.292319 8.722513 7.376260 5.375823 1.082485 2.153658 8.472290 4.168418 5.078377 6.746490 5.967100 8.648143 8.071978 2.473940 4.292635 7.110271 8.885187 9.738605 8.318949 7.289416 0.000000 10.922659 6.108738 7.795852 5.962152 5.730981 3.248214 5.007766 2.161422 4.586985 5.694108 6.054645 6.399265 6.654789 7.116848 7.303320 8.499419 2.192328 7.384871 3.174150 6.647786 8.652547 9.167877 1.078338 6.619793 5.908832 5.314183 6.926820 6.023861 7.486302 7.079567 9.156692 2.749112 6.820877 8.004149 8.143702 4.184529 9.405366 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1396353 0.1337066 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847711266 -1580.20847711258 0.000000000082 -1580.20847711 2 1.574847121828e+03 -8.002461492077e+03 2.703909035544e+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. PT1326.400S Sun Dec 12 16:15:54 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084771 RMSD=3.472e-09 Dipole=-1.3377518,1.5429254,-0.1524528 Quadrupole=-18.1168662,8.711984,9.4048822,-0.6467059,9.7805976,-3.8262766 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2183180733 1.3542780811 -0.0699182234 0 0.0801611154 -1.1547418699 1.6958121471 0 -1.892082782 -1.9371853628 2.1499334154 0 -0.7712934912 -2.7380053132 0.4746646889 0 2.4580372854 1.9469462704 0.2239983752 0 2.5957649415 -0.4355674935 -1.4159784046 0 0.3282700655 -0.5282290744 -1.1277490836 0 4.7313597682 -0.7123137953 -1.9783398985 0 1.3739775557 0.1980221417 -1.1074969925 0 1.4657023337 1.6759595251 -0.7519503458 0 2.1471781726 1.4011535281 1.5214541854 0 -0.9500632298 -0.02932657 -0.8495742252 0 3.2081034614 1.8551699625 2.5057681962 0 -1.6939533313 -0.5570081484 0.2237656612 0 -1.5628369195 0.9121987918 -1.6856888869 0 -2.9970554062 -0.1276296508 0.4671697292 0 2.8188543389 -1.8104324029 -1.4702078333 0 2.9476586778 1.2940138384 3.9055455346 0 3.795122606 0.1689012727 -1.7306765852 0 -1.0765759768 -1.5864204761 1.1289532945 0 -2.8649545474 1.3385889035 -1.4554181766 0 -3.5679895535 0.8158536755 -0.376085027 0 4.1270206103 -1.9550449301 -1.8101072335 0 0.4847980856 2.015841984 -0.4109165754 0 1.7328136292 2.2413938348 -1.647706243 0 2.1217377477 0.3065203146 1.4647992002 0 1.1514520078 1.7475078987 1.8271371078 0 4.18824629 1.5265483372 2.1448764592 0 3.2224190196 2.9495975199 2.5342238454 0 -1.0060987041 1.306756804 -2.5269265436 0 -3.557253378 -0.5250602028 1.3017690422 0 2.0402737158 -2.5194340668 -1.2513613514 0 2.9512598864 0.199560177 3.8989838422 0 3.7155810027 1.6272122717 4.6082281257 0 1.9767806558 1.6233693228 4.2887803966 0 3.9122423069 1.2377565565 -1.7744741563 0 -3.3216942447 2.0707517602 -2.1089476897 0 4.6779579263 -2.8727513154 -1.9408598098 Gaussian 16 12-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/CONF62/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF62 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 2143.5274573563 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 -0.0410054129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122652 0.000000 5.179316 2.169836 0.000000 6.067898 2.173223 2.168872 0.000000 7.704809 4.176242 6.141600 5.695628 0.000000 8.128673 4.065552 5.925484 4.495869 2.895663 0.000000 5.952099 2.902856 4.202181 2.942768 3.534066 2.287618 0.000000 10.339679 5.943802 7.900186 6.356088 4.134000 2.225669 4.488273 0.000000 6.772877 3.370827 5.083022 3.965562 2.450878 1.410447 1.273324 3.585958 0.000000 6.726424 3.990506 5.722802 5.098217 1.417970 2.485261 2.508670 4.227576 1.522868 0.000000 7.535595 3.291741 5.277795 5.171642 1.441497 3.493320 3.748229 4.836662 2.992783 2.389204 0.000000 4.554144 2.967644 3.677550 3.020349 4.083303 3.613688 1.400150 5.832594 2.349335 2.958624 4.154630 0.000000 8.825510 4.415838 6.365570 6.407670 2.403642 4.582852 5.213106 5.386976 4.377881 3.698758 1.516762 5.665686 0.000000 4.020002 2.381531 2.377870 2.381386 4.848589 4.594039 2.432449 6.793971 3.428488 3.990187 4.502520 1.408502 5.920836 0.000000 4.021031 4.290249 4.789508 4.314818 4.570015 4.379862 2.441806 6.507042 3.077212 3.259946 4.928393 1.400375 6.420232 2.412836 0.000000 2.723696 3.468974 2.706871 3.430471 5.841321 5.909375 3.709722 8.127163 4.657419 4.965420 5.469171 2.435910 6.825787 1.393444 2.788015 0.000000 8.750562 4.237222 5.942594 4.187133 4.137441 1.393902 2.822115 2.263126 2.500623 3.808129 4.440211 4.214530 5.421858 4.980567 5.163175 6.356891 0.000000 9.082462 4.370568 6.078316 6.469832 3.770920 5.606594 5.959515 6.467383 5.367333 4.902484 2.517169 6.289247 1.530394 6.206960 7.193904 7.013068 6.209098 0.000000 9.241501 5.224346 7.199933 5.845151 2.961418 1.379448 3.587280 1.309358 2.500229 2.941994 3.848444 4.830365 4.597342 5.871690 5.409459 7.145078 2.222320 5.809567 0.000000 5.219102 1.358571 1.352955 1.359205 5.079086 4.613808 2.861130 6.644656 3.767115 4.543578 4.412737 2.520936 5.665566 1.503399 3.794965 2.500854 4.688304 5.674578 5.915411 0.000000 2.730966 4.982033 4.967468 4.972651 5.614693 5.741833 3.713362 7.885660 4.403463 4.400372 5.829851 2.430031 7.269105 2.790016 1.389368 2.421485 6.497864 7.907490 6.767611 4.293362 0.000000 1.762732 4.635192 4.094955 4.601652 6.160558 6.374896 4.189558 8.589628 5.033857 5.120460 6.050320 2.791426 7.436444 2.399288 2.396869 1.388238 6.991871 7.811189 7.514578 3.774017 1.390133 0.000000 10.065547 5.413781 7.204988 5.461382 4.706233 2.192919 4.114842 1.392088 3.564913 4.624554 5.126709 5.514326 5.830002 6.322569 6.372680 7.699214 1.359317 6.679518 2.151189 5.987602 7.737024 8.303462 0.000000 5.751476 3.828138 5.275788 4.996107 2.074015 3.387586 2.647763 5.285162 2.140171 1.092702 2.622100 2.536526 3.993652 3.430647 2.652524 4.181962 4.605463 5.021809 4.013877 4.217272 3.573583 4.226851 5.566998 0.000000 7.182940 5.044216 6.709878 5.964011 2.028775 2.822145 3.148636 4.221965 2.143818 1.092448 3.304736 3.604305 4.424590 4.803769 3.553803 5.697072 4.198605 5.762984 2.924932 5.500425 4.689510 5.634510 4.834118 1.771458 0.000000 7.571630 2.521248 4.649127 4.314989 2.084150 3.012354 3.261079 4.438846 2.680975 2.686955 1.096394 3.860710 2.159195 4.104308 4.885541 5.233144 3.685339 2.759444 3.609740 3.731652 5.870259 6.001772 4.456551 3.019878 3.685470 0.000000 6.657884 3.096444 4.790017 5.064184 2.077738 4.167692 3.819419 5.774783 3.326034 2.599147 1.097668 3.839048 2.168397 3.997240 4.517195 4.751396 5.129489 2.784205 4.705213 4.070215 5.203259 5.291058 5.982679 2.350599 3.557589 1.774595 0.000000 9.665322 4.926189 6.997705 6.750782 2.619185 4.366415 5.461832 4.723176 4.501447 3.978213 2.137835 6.147333 1.094950 6.529330 6.937263 7.561717 5.106810 2.166353 4.125247 6.200083 7.921180 8.186546 5.269453 4.526258 4.574258 2.494280 3.061356 0.000000 8.976227 5.236633 7.084240 7.248472 2.631868 5.239860 5.820775 6.004143 4.924432 3.937912 2.139982 6.142775 1.094891 6.465695 6.697562 7.240435 6.233476 2.167250 5.123440 6.405592 7.454442 7.689760 6.614154 4.127992 4.495444 3.056309 2.496777 1.763373 0.000000 4.876673 5.007041 5.760308 5.042299 4.469639 4.152508 2.665598 6.107047 2.984767 3.065396 5.132392 2.145174 6.586978 3.393092 1.083196 3.871174 5.046166 7.550434 4.998045 4.662714 2.145807 3.380886 6.123895 2.683854 3.024602 5.168918 4.879258 6.989655 6.796656 0.000000 2.858771 3.712486 2.342280 3.652780 6.592126 6.727094 4.582561 8.916013 5.535743 5.855966 6.024873 3.416353 7.272219 2.152905 3.868891 1.080893 7.070416 7.238961 7.983404 2.703722 3.399198 2.147873 8.412889 5.072244 6.658640 5.741868 5.254758 8.056841 7.717263 4.952055 0.000000 8.311956 3.793449 5.231754 3.306335 4.722263 2.162908 2.628904 3.322066 2.801645 4.263903 4.803222 3.912056 5.883622 4.468956 4.994712 5.835132 1.075530 6.477609 3.245980 4.031273 6.243977 6.583530 2.232766 4.867708 4.787181 3.920482 5.336099 5.702472 6.755622 5.054423 6.467481 0.000000 9.155739 3.864105 5.575197 5.849159 4.099042 5.364568 5.716450 6.208317 5.249064 5.100767 2.782628 6.149920 2.179005 5.971401 7.216197 6.875090 5.734616 1.094479 5.692637 5.204446 7.987200 7.820271 6.214375 5.287490 6.034854 2.573869 3.150873 2.523475 3.082013 7.627509 7.044952 5.894818 0.000000 10.088315 5.425653 7.084775 7.501567 4.572211 6.465301 7.001517 7.063149 6.339969 5.813419 3.469750 7.368851 2.174819 7.297766 8.245382 8.080057 7.040519 1.092927 6.504976 6.737771 8.952908 8.862961 7.361853 5.981706 6.591305 3.763736 3.784666 2.510308 2.508666 8.561973 8.274000 7.371304 1.767881 0.000000 8.416657 4.247182 5.676295 6.412564 4.105942 6.096444 6.056877 7.233251 5.613804 5.066846 2.781458 6.140074 2.179225 5.895140 6.980612 6.512277 6.757664 1.094508 6.454123 5.441530 7.517933 7.290921 7.390873 4.946433 5.973554 3.119291 2.599282 3.081603 2.527640 7.446588 6.645564 6.918094 1.768837 1.767905 0.000000 9.289038 5.696647 7.692296 6.542233 2.571294 2.159084 4.047446 2.124921 2.822888 2.687589 3.742365 5.109105 4.381494 6.216395 5.485468 7.391051 3.252619 5.761615 1.076144 6.426054 6.785452 7.621507 3.200216 3.769891 2.402762 3.816543 4.566554 3.939656 4.687338 4.976045 8.268262 4.230177 5.847176 6.397596 6.376344 0.000000 2.875440 6.037601 6.020417 6.025259 6.234041 6.463603 4.586904 8.521396 5.153577 4.991640 6.598238 3.408956 7.998771 3.872495 2.148249 3.402154 7.292319 8.722513 7.376260 5.375823 1.082485 2.153658 8.472290 4.168418 5.078377 6.746490 5.967100 8.648143 8.071978 2.473940 4.292635 7.110271 8.885187 9.738605 8.318949 7.289416 0.000000 10.922659 6.108738 7.795852 5.962152 5.730981 3.248214 5.007766 2.161422 4.586985 5.694108 6.054645 6.399265 6.654789 7.116848 7.303320 8.499419 2.192328 7.384871 3.174150 6.647786 8.652547 9.167877 1.078338 6.619793 5.908832 5.314183 6.926820 6.023861 7.486302 7.079567 9.156692 2.749112 6.820877 8.004149 8.143702 4.184529 9.405366 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1396353 0.1337066 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847711266 -1580.20847711257 0.000000000090 -1580.20847711 2 1.574847121828e+03 -8.002461492076e+03 2.703909035544e+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 3.9521 313.72 0.1844 0.000 89 90 0.67750 -1580.06324140 2 Singlet-A 4.3483 285.13 0.0288 0.000 88 90 0.69335 3 Singlet-A 4.6237 268.15 0.0221 0.000 86 90 0.19641 86 92 -0.13543 89 91 0.64138 4 Singlet-A 5.0077 247.59 0.2493 0.000 87 90 0.66555 89 90 0.10710 89 92 -0.13539 5 Singlet-A 5.1139 242.44 0.0308 0.000 88 91 0.68072 89 91 -0.12989 6 Singlet-A 5.2099 237.98 0.2227 0.000 85 90 -0.38968 89 92 0.55713 7 Singlet-A 5.3311 232.57 0.0533 0.000 84 90 0.33381 85 90 -0.32214 86 90 0.45683 89 91 -0.10615 89 92 -0.14902 8 Singlet-A 5.4264 228.48 0.0831 0.000 84 90 0.47263 84 91 0.10978 85 90 -0.10208 86 90 -0.41958 87 91 -0.12412 88 92 0.12614 89 91 0.10375 89 92 -0.11548 9 Singlet-A 5.5027 225.31 0.0594 0.000 85 90 0.10101 86 90 0.13119 88 92 0.67054 10 Singlet-A 5.5403 223.79 0.0377 0.000 84 90 0.33603 85 90 0.41554 86 90 0.13152 86 91 0.17724 87 90 0.14378 88 92 -0.11485 89 92 0.28259 PT33963.400S Sun Dec 12 16:39:38 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084771 RMSD=3.500e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2183180733 1.3542780811 -0.0699182234 0 0.0801611154 -1.1547418699 1.6958121471 0 -1.892082782 -1.9371853628 2.1499334154 0 -0.7712934912 -2.7380053132 0.4746646889 0 2.4580372854 1.9469462704 0.2239983752 0 2.5957649415 -0.4355674935 -1.4159784046 0 0.3282700655 -0.5282290744 -1.1277490836 0 4.7313597682 -0.7123137953 -1.9783398985 0 1.3739775557 0.1980221417 -1.1074969925 0 1.4657023337 1.6759595251 -0.7519503458 0 2.1471781726 1.4011535281 1.5214541854 0 -0.9500632298 -0.02932657 -0.8495742252 0 3.2081034614 1.8551699625 2.5057681962 0 -1.6939533313 -0.5570081484 0.2237656612 0 -1.5628369195 0.9121987918 -1.6856888869 0 -2.9970554062 -0.1276296508 0.4671697292 0 2.8188543389 -1.8104324029 -1.4702078333 0 2.9476586778 1.2940138384 3.9055455346 0 3.795122606 0.1689012727 -1.7306765852 0 -1.0765759768 -1.5864204761 1.1289532945 0 -2.8649545474 1.3385889035 -1.4554181766 0 -3.5679895535 0.8158536755 -0.376085027 0 4.1270206103 -1.9550449301 -1.8101072335 0 0.4847980856 2.015841984 -0.4109165754 0 1.7328136292 2.2413938348 -1.647706243 0 2.1217377477 0.3065203146 1.4647992002 0 1.1514520078 1.7475078987 1.8271371078 0 4.18824629 1.5265483372 2.1448764592 0 3.2224190196 2.9495975199 2.5342238454 0 -1.0060987041 1.306756804 -2.5269265436 0 -3.557253378 -0.5250602028 1.3017690422 0 2.0402737158 -2.5194340668 -1.2513613514 0 2.9512598864 0.199560177 3.8989838422 0 3.7155810027 1.6272122717 4.6082281257 0 1.9767806558 1.6233693228 4.2887803966 0 3.9122423069 1.2377565565 -1.7744741563 0 -3.3216942447 2.0707517602 -2.1089476897 0 4.6779579263 -2.8727513154 -1.9408598098 Gaussian 16 12-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/CONF62/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF62 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 2143.5274573563 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 -0.0410054129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.122652 0.000000 5.179316 2.169836 0.000000 6.067898 2.173223 2.168872 0.000000 7.704809 4.176242 6.141600 5.695628 0.000000 8.128673 4.065552 5.925484 4.495869 2.895663 0.000000 5.952099 2.902856 4.202181 2.942768 3.534066 2.287618 0.000000 10.339679 5.943802 7.900186 6.356088 4.134000 2.225669 4.488273 0.000000 6.772877 3.370827 5.083022 3.965562 2.450878 1.410447 1.273324 3.585958 0.000000 6.726424 3.990506 5.722802 5.098217 1.417970 2.485261 2.508670 4.227576 1.522868 0.000000 7.535595 3.291741 5.277795 5.171642 1.441497 3.493320 3.748229 4.836662 2.992783 2.389204 0.000000 4.554144 2.967644 3.677550 3.020349 4.083303 3.613688 1.400150 5.832594 2.349335 2.958624 4.154630 0.000000 8.825510 4.415838 6.365570 6.407670 2.403642 4.582852 5.213106 5.386976 4.377881 3.698758 1.516762 5.665686 0.000000 4.020002 2.381531 2.377870 2.381386 4.848589 4.594039 2.432449 6.793971 3.428488 3.990187 4.502520 1.408502 5.920836 0.000000 4.021031 4.290249 4.789508 4.314818 4.570015 4.379862 2.441806 6.507042 3.077212 3.259946 4.928393 1.400375 6.420232 2.412836 0.000000 2.723696 3.468974 2.706871 3.430471 5.841321 5.909375 3.709722 8.127163 4.657419 4.965420 5.469171 2.435910 6.825787 1.393444 2.788015 0.000000 8.750562 4.237222 5.942594 4.187133 4.137441 1.393902 2.822115 2.263126 2.500623 3.808129 4.440211 4.214530 5.421858 4.980567 5.163175 6.356891 0.000000 9.082462 4.370568 6.078316 6.469832 3.770920 5.606594 5.959515 6.467383 5.367333 4.902484 2.517169 6.289247 1.530394 6.206960 7.193904 7.013068 6.209098 0.000000 9.241501 5.224346 7.199933 5.845151 2.961418 1.379448 3.587280 1.309358 2.500229 2.941994 3.848444 4.830365 4.597342 5.871690 5.409459 7.145078 2.222320 5.809567 0.000000 5.219102 1.358571 1.352955 1.359205 5.079086 4.613808 2.861130 6.644656 3.767115 4.543578 4.412737 2.520936 5.665566 1.503399 3.794965 2.500854 4.688304 5.674578 5.915411 0.000000 2.730966 4.982033 4.967468 4.972651 5.614693 5.741833 3.713362 7.885660 4.403463 4.400372 5.829851 2.430031 7.269105 2.790016 1.389368 2.421485 6.497864 7.907490 6.767611 4.293362 0.000000 1.762732 4.635192 4.094955 4.601652 6.160558 6.374896 4.189558 8.589628 5.033857 5.120460 6.050320 2.791426 7.436444 2.399288 2.396869 1.388238 6.991871 7.811189 7.514578 3.774017 1.390133 0.000000 10.065547 5.413781 7.204988 5.461382 4.706233 2.192919 4.114842 1.392088 3.564913 4.624554 5.126709 5.514326 5.830002 6.322569 6.372680 7.699214 1.359317 6.679518 2.151189 5.987602 7.737024 8.303462 0.000000 5.751476 3.828138 5.275788 4.996107 2.074015 3.387586 2.647763 5.285162 2.140171 1.092702 2.622100 2.536526 3.993652 3.430647 2.652524 4.181962 4.605463 5.021809 4.013877 4.217272 3.573583 4.226851 5.566998 0.000000 7.182940 5.044216 6.709878 5.964011 2.028775 2.822145 3.148636 4.221965 2.143818 1.092448 3.304736 3.604305 4.424590 4.803769 3.553803 5.697072 4.198605 5.762984 2.924932 5.500425 4.689510 5.634510 4.834118 1.771458 0.000000 7.571630 2.521248 4.649127 4.314989 2.084150 3.012354 3.261079 4.438846 2.680975 2.686955 1.096394 3.860710 2.159195 4.104308 4.885541 5.233144 3.685339 2.759444 3.609740 3.731652 5.870259 6.001772 4.456551 3.019878 3.685470 0.000000 6.657884 3.096444 4.790017 5.064184 2.077738 4.167692 3.819419 5.774783 3.326034 2.599147 1.097668 3.839048 2.168397 3.997240 4.517195 4.751396 5.129489 2.784205 4.705213 4.070215 5.203259 5.291058 5.982679 2.350599 3.557589 1.774595 0.000000 9.665322 4.926189 6.997705 6.750782 2.619185 4.366415 5.461832 4.723176 4.501447 3.978213 2.137835 6.147333 1.094950 6.529330 6.937263 7.561717 5.106810 2.166353 4.125247 6.200083 7.921180 8.186546 5.269453 4.526258 4.574258 2.494280 3.061356 0.000000 8.976227 5.236633 7.084240 7.248472 2.631868 5.239860 5.820775 6.004143 4.924432 3.937912 2.139982 6.142775 1.094891 6.465695 6.697562 7.240435 6.233476 2.167250 5.123440 6.405592 7.454442 7.689760 6.614154 4.127992 4.495444 3.056309 2.496777 1.763373 0.000000 4.876673 5.007041 5.760308 5.042299 4.469639 4.152508 2.665598 6.107047 2.984767 3.065396 5.132392 2.145174 6.586978 3.393092 1.083196 3.871174 5.046166 7.550434 4.998045 4.662714 2.145807 3.380886 6.123895 2.683854 3.024602 5.168918 4.879258 6.989655 6.796656 0.000000 2.858771 3.712486 2.342280 3.652780 6.592126 6.727094 4.582561 8.916013 5.535743 5.855966 6.024873 3.416353 7.272219 2.152905 3.868891 1.080893 7.070416 7.238961 7.983404 2.703722 3.399198 2.147873 8.412889 5.072244 6.658640 5.741868 5.254758 8.056841 7.717263 4.952055 0.000000 8.311956 3.793449 5.231754 3.306335 4.722263 2.162908 2.628904 3.322066 2.801645 4.263903 4.803222 3.912056 5.883622 4.468956 4.994712 5.835132 1.075530 6.477609 3.245980 4.031273 6.243977 6.583530 2.232766 4.867708 4.787181 3.920482 5.336099 5.702472 6.755622 5.054423 6.467481 0.000000 9.155739 3.864105 5.575197 5.849159 4.099042 5.364568 5.716450 6.208317 5.249064 5.100767 2.782628 6.149920 2.179005 5.971401 7.216197 6.875090 5.734616 1.094479 5.692637 5.204446 7.987200 7.820271 6.214375 5.287490 6.034854 2.573869 3.150873 2.523475 3.082013 7.627509 7.044952 5.894818 0.000000 10.088315 5.425653 7.084775 7.501567 4.572211 6.465301 7.001517 7.063149 6.339969 5.813419 3.469750 7.368851 2.174819 7.297766 8.245382 8.080057 7.040519 1.092927 6.504976 6.737771 8.952908 8.862961 7.361853 5.981706 6.591305 3.763736 3.784666 2.510308 2.508666 8.561973 8.274000 7.371304 1.767881 0.000000 8.416657 4.247182 5.676295 6.412564 4.105942 6.096444 6.056877 7.233251 5.613804 5.066846 2.781458 6.140074 2.179225 5.895140 6.980612 6.512277 6.757664 1.094508 6.454123 5.441530 7.517933 7.290921 7.390873 4.946433 5.973554 3.119291 2.599282 3.081603 2.527640 7.446588 6.645564 6.918094 1.768837 1.767905 0.000000 9.289038 5.696647 7.692296 6.542233 2.571294 2.159084 4.047446 2.124921 2.822888 2.687589 3.742365 5.109105 4.381494 6.216395 5.485468 7.391051 3.252619 5.761615 1.076144 6.426054 6.785452 7.621507 3.200216 3.769891 2.402762 3.816543 4.566554 3.939656 4.687338 4.976045 8.268262 4.230177 5.847176 6.397596 6.376344 0.000000 2.875440 6.037601 6.020417 6.025259 6.234041 6.463603 4.586904 8.521396 5.153577 4.991640 6.598238 3.408956 7.998771 3.872495 2.148249 3.402154 7.292319 8.722513 7.376260 5.375823 1.082485 2.153658 8.472290 4.168418 5.078377 6.746490 5.967100 8.648143 8.071978 2.473940 4.292635 7.110271 8.885187 9.738605 8.318949 7.289416 0.000000 10.922659 6.108738 7.795852 5.962152 5.730981 3.248214 5.007766 2.161422 4.586985 5.694108 6.054645 6.399265 6.654789 7.116848 7.303320 8.499419 2.192328 7.384871 3.174150 6.647786 8.652547 9.167877 1.078338 6.619793 5.908832 5.314183 6.926820 6.023861 7.486302 7.079567 9.156692 2.749112 6.820877 8.004149 8.143702 4.184529 9.405366 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1396353 0.1337066 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= 1.11D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.52D-07 NBFU= 1037 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= 1143 1142 1143 1143 1143 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21272386416 -1580.28825314232 -0.075529278161 -1580.28822244000 0.000030702323 -1580.28883666972 -0.000614229723 -1580.28887466697 -0.000037997252 -1580.28887815835 -0.000003491380 -1580.28887931931 -0.000001160960 -1580.28887935414 -0.000000034824 -1580.28887936074 -0.000000006607 -1580.28887936139 -0.000000000643 -1580.28887936137 0.000000000018 -1580.28887936159 -0.000000000218 -1580.28887936 12 1.574464736750e+03 -8.002652321281e+03 2.704401847577e+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. PT36327.400S Sun Dec 12 17:05:11 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2888794 RMSD=3.950e-09 Dipole=-1.2292259,1.5185289,-0.1532754 Quadrupole=-18.0082329,8.7562865,9.2519465,-0.2293376,9.5939806,-3.6977082 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2183180733 1.3542780811 -0.0699182234 0 0.0801611154 -1.1547418699 1.6958121471 0 -1.892082782 -1.9371853628 2.1499334154 0 -0.7712934912 -2.7380053132 0.4746646889 0 2.4580372854 1.9469462704 0.2239983752 0 2.5957649415 -0.4355674935 -1.4159784046 0 0.3282700655 -0.5282290744 -1.1277490836 0 4.7313597682 -0.7123137953 -1.9783398985 0 1.3739775557 0.1980221417 -1.1074969925 0 1.4657023337 1.6759595251 -0.7519503458 0 2.1471781726 1.4011535281 1.5214541854 0 -0.9500632298 -0.02932657 -0.8495742252 0 3.2081034614 1.8551699625 2.5057681962 0 -1.6939533313 -0.5570081484 0.2237656612 0 -1.5628369195 0.9121987918 -1.6856888869 0 -2.9970554062 -0.1276296508 0.4671697292 0 2.8188543389 -1.8104324029 -1.4702078333 0 2.9476586778 1.2940138384 3.9055455346 0 3.795122606 0.1689012727 -1.7306765852 0 -1.0765759768 -1.5864204761 1.1289532945 0 -2.8649545474 1.3385889035 -1.4554181766 0 -3.5679895535 0.8158536755 -0.376085027 0 4.1270206103 -1.9550449301 -1.8101072335 0 0.4847980856 2.015841984 -0.4109165754 0 1.7328136292 2.2413938348 -1.647706243 0 2.1217377477 0.3065203146 1.4647992002 0 1.1514520078 1.7475078987 1.8271371078 0 4.18824629 1.5265483372 2.1448764592 0 3.2224190196 2.9495975199 2.5342238454 0 -1.0060987041 1.306756804 -2.5269265436 0 -3.557253378 -0.5250602028 1.3017690422 0 2.0402737158 -2.5194340668 -1.2513613514 0 2.9512598864 0.199560177 3.8989838422 0 3.7155810027 1.6272122717 4.6082281257 0 1.9767806558 1.6233693228 4.2887803966 0 3.9122423069 1.2377565565 -1.7744741563 0 -3.3216942447 2.0707517602 -2.1089476897 0 4.6779579263 -2.8727513154 -1.9408598098