Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF175 octanol EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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-2950969/Gau-14723.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950969/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF175/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF175 octanol 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 1.7302 1.3346 1.3443 1.3367 1.3982 1.4156 1.3943 1.3813 1.3707 1.2612 1.3887 1.2945 1.375 1.5074 1.0954 1.0996 1.5126 1.0988 1.0985 1.4001 1.3928 1.5211 1.0936 1.093 1.3882 1.4976 1.3828 1.0819 1.3833 1.081 1.3538 1.0755 1.0907 1.0921 1.0902 1.0769 1.3849 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 112.5706 125.5042 127.9388 106.5122 123.3105 105.8407 117.1508 116.3602 126.4732 108.4213 111.7209 111.8097 109.4402 108.7839 106.6081 109.5098 110.1882 109.986 110.3076 109.8904 106.9278 121.2195 119.8352 118.7668 114.0148 109.4129 106.873 110.2544 109.7448 106.1999 120.4338 119.3989 120.164 120.9473 119.3534 119.6939 119.5764 120.8415 119.5821 105.3939 122.3376 132.2684 110.7524 111.367 112.0401 107.3722 107.3272 107.7634 111.6319 123.2271 125.1403 106.6173 106.9653 112.3485 106.7181 111.5731 112.2442 119.461 119.8095 120.7294 119.419 119.7666 120.8142 110.6207 121.6879 127.6912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 172.0995 -67.2171 52.1763 -176.6421 61.8525 -55.7824 -3.4268 177.9225 173.8022 -4.8485 177.8219 -2.108 0.101 -179.8289 -177.5852 2.1098 0.0622 179.7573 177.6147 -3.8888 98.9447 -85.9711 -0.1957 -179.8837 0.2635 -179.907 -59.3248 178.5879 62.4715 122.1683 0.081 -116.0354 -61.3023 62.6742 177.2567 60.1311 -175.8923 -61.3098 177.78 -58.2435 56.339 175.3345 -5.3236 0.1991 179.541 -175.3341 3.8182 -0.1297 179.0226 -176.3089 -56.8958 63.8893 60.1688 179.5819 -59.633 -56.4725 62.9406 -176.2743 -0.2544 179.669 -179.5913 0.3322 -179.6938 -60.0211 59.7089 -0.35 119.3226 -120.9474 0.1155 179.9773 -179.0339 0.8279 -179.6285 0.2401 0.4471 -179.6844 -0.2241 179.9592 179.6959 -0.1208 179.6976 -0.1705 -0.1629 179.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2128.3548901391 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= 1.44D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.17D-07 NBFU= 602 Berny optimization. local minimum Step number 42 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00276 0.00419 0.00506 0.00648 0.00785 0.01256 0.01442 0.01574 0.01801 0.01963 0.02179 0.02233 0.02271 0.02287 0.02301 0.02313 0.02360 0.02393 0.02483 0.02507 0.02608 0.03608 0.04063 0.04782 0.04883 0.05475 0.05546 0.05598 0.05640 0.05824 0.07000 0.07675 0.08544 0.10791 0.11255 0.11355 0.12066 0.12193 0.13641 0.13863 0.15260 0.15716 0.15790 0.15862 0.15978 0.16000 0.16013 0.16067 0.16159 0.19724 0.21483 0.21728 0.22371 0.22424 0.22627 0.23534 0.23603 0.23890 0.24494 0.24748 0.24943 0.25061 0.25543 0.26174 0.26907 0.28575 0.30206 0.30404 0.30935 0.31754 0.32814 0.33755 0.33849 0.33894 0.34047 0.34434 0.34504 0.34688 0.34821 0.34914 0.35282 0.35788 0.35810 0.36177 0.36411 0.36544 0.36622 0.37746 0.40241 0.43220 0.43877 0.44552 0.45292 0.46325 0.46599 0.47195 0.47470 0.48229 0.50729 0.50797 0.51863 0.53439 0.56108 0.56989 0.58631 0.66227 0.88653 -5.46418190e-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 3.33031 2.55744 2.56898 2.56489 2.68111 2.71410 2.65957 2.63261 2.61187 2.40379 2.64089 2.46972 2.62665 2.86140 2.06832 2.07453 2.86916 2.07780 2.07587 2.66236 2.64946 2.89194 2.07053 2.07056 2.63224 2.84253 2.62531 2.04667 2.62470 2.04313 2.57095 2.03278 2.06710 2.07018 2.06566 2.03616 2.62716 2.04636 2.03919 1.96646 2.20426 2.21919 1.85888 2.14474 1.84517 2.04742 2.02504 2.21056 1.88373 1.93907 1.94357 1.90060 1.91940 1.87731 1.89615 1.90425 1.90647 1.93096 1.93869 1.88697 2.09314 2.11997 2.06649 1.97751 1.89953 1.87375 1.92414 1.92093 1.86389 2.10798 2.09008 2.08509 2.11358 2.07666 2.09292 2.08125 2.10109 2.10084 1.84207 2.12301 2.31802 1.93605 1.93713 1.94198 1.88176 1.88053 1.88395 1.94750 2.13511 2.20020 1.85510 1.85486 1.96380 1.85566 1.96186 1.96409 2.08113 2.09732 2.10474 2.07998 2.08749 2.11571 1.93111 2.12027 2.23180 -3.07579 -0.99324 1.09905 3.06261 0.95607 -1.10328 0.08421 -3.03876 -3.00686 0.15336 -3.10783 0.04537 -0.00823 -3.13822 3.10436 -0.00957 0.00524 -3.10870 3.04480 -0.11766 2.22894 -1.00510 0.00001 3.11270 -0.00551 3.13217 -1.33875 2.83765 0.78463 1.82347 -0.28332 -2.33633 -1.09801 1.04920 3.06056 0.99196 3.13916 -1.13266 3.08778 -1.04820 0.96316 3.07666 -0.07423 0.02471 -3.12619 -3.06657 0.06758 -0.01606 3.11809 -3.09515 -1.00355 1.09477 1.05447 -3.13712 -1.03880 -0.99716 1.09443 -3.09043 -0.01747 3.12716 3.13340 -0.00515 -3.07791 -0.98426 1.11033 0.05449 2.14815 -2.04045 0.00030 -3.14038 -3.13378 0.00873 -3.13734 0.00113 0.00122 3.13969 0.00859 -3.12877 3.13672 -0.00064 -3.13731 0.00742 0.00336 -3.13510 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 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-0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00008 0.00008 0.00006 -0.00042 -0.00042 -0.00041 -0.00001 -0.00008 -0.00007 -0.00015 -0.00001 0.00000 0.00004 0.00006 0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00006 -0.00005 -0.00009 -0.00002 -0.00002 0.00005 0.00002 0.00027 0.00029 0.00031 0.00019 0.00020 0.00023 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00001 0.00007 0.00003 0.00010 0.00001 -0.00001 -0.00003 -0.00005 -0.00011 -0.00011 -0.00011 -0.00012 -0.00013 -0.00012 -0.00010 -0.00010 -0.00010 0.00000 -0.00000 -0.00007 -0.00008 -0.00000 0.00000 0.00001 0.00007 0.00008 0.00009 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00007 -0.00005 0.00002 0.00003 0.00004 0.00004 3.33030 2.55741 2.56897 2.56489 2.68109 2.71410 2.65957 2.63260 2.61184 2.40378 2.64087 2.46971 2.62664 2.86138 2.06832 2.07454 2.86916 2.07779 2.07586 2.66234 2.64946 2.89194 2.07053 2.07055 2.63225 2.84250 2.62530 2.04667 2.62469 2.04314 2.57094 2.03277 2.06709 2.07017 2.06565 2.03616 2.62716 2.04636 2.03919 1.96648 2.20426 2.21920 1.85887 2.14478 1.84517 2.04743 2.02502 2.21056 1.88372 1.93907 1.94360 1.90060 1.91941 1.87729 1.89616 1.90425 1.90645 1.93096 1.93871 1.88697 2.09314 2.11995 2.06650 1.97751 1.89954 1.87375 1.92414 1.92092 1.86388 2.10797 2.09010 2.08508 2.11357 2.07666 2.09293 2.08125 2.10109 2.10084 1.84209 2.12301 2.31801 1.93605 1.93713 1.94199 1.88175 1.88052 1.88395 1.94751 2.13511 2.20019 1.85512 1.85488 1.96377 1.85568 1.96187 1.96406 2.08112 2.09733 2.10473 2.07998 2.08748 2.11573 1.93109 2.12027 2.23182 -3.07571 -0.99316 1.09912 3.06219 0.95565 -1.10369 0.08420 -3.03884 -3.00693 0.15321 -3.10784 0.04537 -0.00819 -3.13817 3.10441 -0.00953 0.00522 -3.10871 3.04477 -0.11760 2.22890 -1.00518 -0.00001 3.11268 -0.00546 3.13219 -1.33847 2.83793 0.78494 1.82366 -0.28311 -2.33611 -1.09811 1.04911 3.06046 0.99186 3.13908 -1.13276 3.08768 -1.04828 0.96306 3.07665 -0.07417 0.02474 -3.12609 -3.06656 0.06756 -0.01609 3.11804 -3.09526 -1.00367 1.09466 1.05435 -3.13724 -1.03892 -0.99726 1.09433 -3.09053 -0.01747 3.12716 3.13333 -0.00523 -3.07792 -0.98426 1.11034 0.05456 2.14823 -2.04036 0.00030 -3.14039 -3.13375 0.00874 -3.13736 0.00110 0.00120 3.13966 0.00854 -3.12880 3.13665 -0.00069 -3.13729 0.00744 0.00340 -3.13505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.000755 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.843134e-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 1.7623 1.3533 1.3594 1.3573 1.4188 1.4362 1.4074 1.3931 1.3821 1.272 1.3975 1.3069 1.39 1.5142 1.0945 1.0978 1.5183 1.0995 1.0985 1.4089 1.402 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.3605 1.0757 1.0939 1.0955 1.0931 1.0775 1.3902 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 112.6697 126.2947 127.1502 106.5062 122.8847 105.7204 117.3083 116.0263 126.6555 107.9298 111.1007 111.3584 108.8961 109.9735 107.5621 108.6417 109.1056 109.2324 110.6361 111.079 108.1155 119.9278 121.4652 118.4012 113.3029 108.835 107.3578 110.2453 110.061 106.7932 120.7781 119.7528 119.4669 121.099 118.984 119.9156 119.247 120.3834 120.3693 105.5431 121.6397 132.8129 110.9272 110.9895 111.2674 107.8167 107.7463 107.9425 111.5837 122.3328 126.0623 106.2892 106.2754 112.5177 106.3216 112.4062 112.5341 119.2397 120.1677 120.5925 119.1741 119.6042 121.2215 110.6442 121.4824 127.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.2297 -56.9084 62.9711 175.4747 54.7789 -63.2136 4.8249 -174.1081 -172.2804 8.7866 -178.0655 2.5993 -0.4715 -179.8068 177.867 -0.5486 0.3 -178.1155 174.454 -6.7412 127.7091 -57.5879 0.0005 178.3443 -0.3157 179.4599 -76.7046 162.5852 44.9561 104.4773 -16.233 -133.862 -62.9114 60.1146 175.3571 56.8349 179.8608 -64.8967 176.9166 -60.0575 55.1851 176.2799 -4.2533 1.4158 -179.1174 -175.7013 3.8719 -0.9199 178.6533 -177.3391 -57.4994 62.7257 60.4166 -179.7437 -59.5186 -57.1332 62.7065 -177.0684 -1.0009 179.1731 179.5308 -0.2952 -176.3515 -56.3941 63.6172 3.1223 123.0797 -116.909 0.0171 -179.9304 -179.5521 0.5004 -179.7564 0.0648 0.0696 179.8908 0.4924 -179.2652 179.7209 -0.0366 -179.7546 0.425 0.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393389110 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.159069 0.000000 6.036616 2.148132 0.000000 6.053744 2.146823 2.151182 0.000000 7.442992 6.470325 4.619648 5.806704 0.000000 8.058401 5.742231 3.925995 4.250131 2.868069 0.000000 5.896139 4.181385 2.946589 2.868146 3.391884 2.267069 0.000000 10.259268 7.557918 5.644830 5.985591 4.162003 2.205147 4.450166 0.000000 6.721863 4.802668 3.070206 3.636193 2.357798 1.394336 1.261159 3.552358 0.000000 6.673106 5.096136 3.222928 4.519764 1.398227 2.466321 2.474425 4.198360 1.507363 0.000000 7.949922 7.181251 5.334088 6.845984 1.415628 4.145152 4.666056 5.116010 3.647426 2.340618 0.000000 4.510364 3.643036 2.950389 2.955844 3.893111 3.583216 1.388693 5.786165 2.332939 2.921408 4.962855 0.000000 9.037647 8.640933 6.786771 8.168732 2.392137 4.976448 5.759422 5.543592 4.734711 3.662575 1.512631 6.135791 0.000000 3.985543 2.354541 2.351675 2.354767 4.866028 4.504496 2.429896 6.639294 3.288801 3.672495 5.751400 1.400125 7.075242 0.000000 3.983891 4.757641 4.250590 4.263146 4.102406 4.393794 2.406824 6.557496 3.176135 3.524129 5.084254 1.392778 6.053694 2.403559 0.000000 2.694147 2.702797 3.421358 3.434264 5.802058 5.826896 3.694064 7.987149 4.546766 4.709311 6.522013 2.419996 7.822123 1.388164 2.773663 0.000000 8.638906 6.186896 4.645490 4.338617 4.158626 1.381300 2.772867 2.243754 2.467641 3.786442 5.475024 4.154556 6.178174 5.051960 4.957731 6.388957 0.000000 8.744093 9.116539 7.442245 8.580778 2.951895 5.466121 5.932684 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2.664227 4.739720 5.932738 4.883720 4.812914 3.948894 2.140966 6.534284 1.093626 7.525282 6.575740 8.411325 5.843416 2.159068 4.081318 7.904958 7.570449 8.424729 5.882605 4.599573 4.153576 3.056489 2.463982 0.000000 9.565906 9.237308 7.400884 8.950857 3.311302 5.930895 6.683016 6.400870 5.651466 4.437498 2.107702 6.969962 1.092985 7.797513 6.886237 8.460357 7.172302 2.152141 5.433127 8.272278 7.626546 8.377091 7.384388 4.738800 4.581225 2.451614 2.412288 1.748599 0.000000 4.836516 5.726585 4.976242 4.981460 3.811424 4.218655 2.628022 6.253900 3.188562 3.586311 4.862515 2.141868 5.603037 3.384365 1.081889 3.855482 4.734480 5.122491 5.326366 4.641805 2.136529 3.370858 5.943980 3.244915 4.634049 4.723395 5.678028 6.068457 6.507436 0.000000 2.824356 2.361542 3.673544 3.686917 6.667144 6.630531 4.577724 8.732840 5.390732 5.497076 7.297183 3.404476 8.657330 2.152706 3.854553 1.080991 7.174771 8.799462 7.729027 2.719689 3.381220 2.135085 8.434567 4.670487 5.779818 6.798189 7.539079 9.257721 9.229367 4.936362 0.000000 8.179233 5.898049 4.683312 3.911830 4.755057 2.157289 2.571457 3.301295 2.775857 4.253886 6.133356 3.841935 6.891651 4.707116 4.614727 5.987653 1.075473 7.083348 3.231949 4.653220 5.911343 6.488486 2.224379 4.872046 4.673600 6.690347 6.387847 6.662154 7.911495 4.445278 6.770865 0.000000 9.711066 10.202292 8.503699 9.619496 3.953145 6.315188 6.930607 6.834754 6.105824 5.307533 3.482578 7.215607 2.163118 8.329430 6.755057 8.941143 7.296895 1.090689 6.042028 9.096088 7.492985 8.558093 7.551090 5.591754 5.879732 3.782827 4.298546 2.505677 2.474545 6.046257 9.872957 7.885812 0.000000 8.086519 8.959469 7.452364 8.637414 3.314200 5.988178 6.071056 7.033653 5.401710 4.442157 2.798686 6.061404 2.171834 7.058610 5.498955 7.497582 7.090857 1.092077 6.008532 7.950138 6.049728 7.038827 7.630563 4.410481 5.113949 2.616972 3.793611 3.074543 2.525224 4.940225 8.394534 7.546436 1.758839 0.000000 8.441104 8.792489 7.159957 8.054555 2.712905 4.845752 5.282930 5.703178 4.563803 4.005101 2.860471 5.609564 2.178699 6.813780 5.157646 7.500363 5.771788 1.090153 4.845356 7.623081 6.031813 7.151532 6.207455 4.317108 4.781659 3.233991 3.858629 2.521122 3.072687 4.393309 8.484607 6.255981 1.756782 1.762809 0.000000 9.279040 6.909731 4.804833 5.847898 2.504510 2.157825 4.054823 2.107160 2.825301 2.669200 3.164521 5.113980 3.799706 5.907545 5.813545 7.138532 3.238790 4.783033 1.076898 5.756824 7.057804 7.633674 3.177658 3.752051 2.423742 4.122834 2.899976 3.315858 4.557727 5.600730 7.871460 4.221580 5.503560 5.478308 4.522257 0.000000 2.854470 5.997160 5.975979 5.995213 5.669093 6.478885 4.541723 8.601854 5.254261 5.310872 6.347484 3.391377 7.139221 3.859512 2.137459 3.389237 7.036588 6.536393 7.586404 5.357048 1.081532 2.149036 8.305213 4.529337 6.231613 5.804285 7.156591 7.855095 7.828016 2.456408 4.275115 6.636652 7.424170 5.966097 6.049830 7.729517 0.000000 10.802557 8.035611 6.492343 6.094320 5.800144 3.230983 4.956326 2.147580 4.550611 5.672849 6.965862 6.335008 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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 5.182418 0.000000 6.125075 2.170644 0.000000 6.066809 2.168717 2.174258 0.000000 7.079811 6.991314 5.446384 6.195049 0.000000 8.119031 6.038460 4.212931 4.586223 3.038670 0.000000 5.950165 4.196943 2.892847 2.941340 3.301266 2.289416 0.000000 10.319646 8.039200 6.111736 6.465944 4.391903 2.224255 4.493592 0.000000 6.767842 5.161326 3.476197 4.025190 2.372428 1.407382 1.272030 3.580407 0.000000 6.706613 5.829262 4.132686 5.165171 1.418782 2.478630 2.492103 4.214418 1.514185 0.000000 7.364054 7.870797 6.380676 7.365128 1.436240 4.370671 4.573487 5.486549 3.686227 2.376231 0.000000 4.554853 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5.897510 1.075698 7.291667 3.247301 4.216579 6.177957 6.581359 2.235446 4.871057 4.606025 6.731004 6.620835 7.024271 8.190775 4.912194 6.569655 0.000000 8.006023 9.995160 8.952211 9.278092 3.954419 6.603561 6.525593 7.516083 6.021753 5.284588 3.491926 6.398271 2.175853 7.652578 5.305706 7.951496 7.666892 1.093860 6.552113 8.890534 5.722021 7.085143 8.144941 5.470642 5.944809 3.779038 4.326784 2.520820 2.497516 4.331188 8.998984 8.130747 0.000000 6.422307 8.634582 7.737858 8.214306 3.339061 6.170771 5.624952 7.522107 5.264512 4.389535 2.797383 5.213469 2.177865 6.326650 4.037550 6.473246 7.323862 1.095492 6.378582 7.639860 4.259272 5.556651 8.039231 4.254566 5.142199 2.586592 3.794563 3.082928 2.534468 3.255890 7.482078 7.666193 1.769163 0.000000 6.978271 8.411637 7.368104 7.558135 2.686120 5.056722 4.816062 6.239871 4.412133 3.925495 2.840484 4.756280 2.179535 6.069394 3.757059 6.511983 6.061927 1.093100 5.240327 7.256659 4.429008 5.802723 6.683231 4.168138 4.759547 3.173646 3.852099 2.519847 3.081134 2.708677 7.586008 6.438522 1.766437 1.769963 0.000000 9.261061 7.760082 5.783788 6.603075 2.645773 2.159696 4.056668 2.127656 2.816302 2.649837 3.485648 5.101448 4.281406 6.238853 5.432061 7.400174 3.253644 5.209136 1.077488 6.486419 6.732222 7.598675 3.201695 3.722692 2.289739 4.343066 3.231474 3.867933 5.058085 4.889803 8.293534 4.230132 5.985108 5.840875 4.868035 0.000000 2.875273 6.022100 6.036202 6.025406 4.778675 6.388707 4.586937 8.421154 5.099166 4.884913 5.051071 3.410075 5.400242 3.873106 2.148185 3.402438 7.195133 4.460411 7.296998 5.377249 1.082889 2.153545 8.364610 4.224690 5.889345 4.413245 6.039035 6.219955 5.981036 2.473597 4.293178 7.009940 5.190858 3.724672 4.140768 7.214309 0.000000 10.914579 8.009681 6.352214 6.125280 6.042072 3.248908 5.009424 2.159409 4.585858 5.698433 7.315387 6.397146 7.959417 7.194679 7.220836 8.561601 2.194977 8.382545 3.173307 6.822159 8.579304 9.161879 1.079094 6.607099 5.650709 8.034193 7.329136 7.451443 8.917057 6.931770 9.261797 2.754720 9.058334 9.035176 7.611524 4.186236 9.288862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2677156 0.1680424 0.1113007 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= 622 622 622 622 622 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 2110.2797975365 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 -0.0390276116 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.0768377281 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 -0.0392341114 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.0998472609 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 -0.0391576067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.2832105120 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 -0.0391640161 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.3468478891 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 -0.0391648402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2055.8570784226 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 -0.0369091763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.1237500656 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 -0.0404084461 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.6489085161 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 -0.0392224445 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2108.0417214744 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 -0.0396085773 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.9402328289 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 -0.0387637020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.0794852916 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 -0.0390705379 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.3618506380 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 -0.0392188807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6609779517 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 -0.0391856941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.2016458909 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 -0.0393285379 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.9662126328 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 -0.0394897552 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.9663703154 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 -0.0396991342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4048271226 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 -0.0402368533 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.5805863354 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 -0.0396986125 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.3224509127 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 -0.0394471357 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.6108715034 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 -0.0396929953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.3665136785 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 -0.0394472800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.1105550453 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 -0.0399559001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.6028536192 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 -0.0396941662 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.4088989688 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 -0.0394828184 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.0788024380 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 -0.0407301579 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.6860706966 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 -0.0397787048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.5991593293 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 -0.0396980200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6369370409 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 -0.0398144301 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.9487490083 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 -0.0396752763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.0021333035 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 -0.0397423572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.9869963878 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 -0.0397411953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.5242746827 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 -0.0397681135 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.9652385708 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 -0.0397877766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4246442306 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 -0.0398096929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4731634110 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 -0.0398114127 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4391202470 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 -0.0398082375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4503437355 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 -0.0398377608 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.4637168388 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 -0.0398215323 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.6239624280 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 -0.0398453077 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.6640065420 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 -0.0398447189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.6701724828 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 -0.0398436657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.79D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69929531723 -1579.89463758047 -0.195342263247 -1580.17539318103 -0.280755600553 -1580.19936003563 -0.023966854600 -1580.21098186216 -0.011621826538 -1580.21149455991 -0.000512697750 -1580.21155849470 -0.000063934783 -1580.21156565103 -0.000007156335 -1580.21156597918 -0.000000328150 -1580.21156605738 -0.000000078194 -1580.21156606214 -0.000000004763 -1580.21156606277 -0.000000000632 -1580.21156606293 -0.000000000159 -1580.21156606295 -0.000000000020 -1580.21156606290 0.000000000048 -1580.21156606 15 1.575506005045e+03 -7.972889581606e+03 2.688858970580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. 4.29863018e-01 1.95936334e+00 4.57650844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013897300 0.005644934 -0.000344198 -0.011857830 -0.005833194 -0.008883461 0.012077826 0.002334860 -0.010749526 0.005453645 -0.013747164 0.008144040 0.004951651 0.001467892 0.006807739 -0.001959590 0.001196508 -0.000672843 -0.002460792 -0.006134457 0.005779084 0.015544431 -0.003409396 -0.002004374 -0.000188261 0.004502848 -0.004400011 -0.008271228 -0.005854056 -0.004032474 0.002049306 0.007404772 -0.008531456 -0.000565098 0.001533954 0.000006976 0.002358340 0.001049827 -0.001426270 -0.001472339 0.000530242 0.000814783 0.001769775 0.002717383 0.003864524 -0.004098635 -0.002120167 -0.003276013 -0.004047899 -0.005784584 0.008150758 -0.000286810 0.002171659 0.002856551 0.000570252 0.010446505 -0.012637396 -0.005259360 0.011486820 0.006673295 0.000362892 0.004117781 0.003311006 0.006807458 -0.002907475 -0.000116262 0.003339264 -0.009359562 0.008390496 -0.000078370 0.000347795 0.001181235 0.001702670 -0.000480502 -0.000246417 -0.001956055 -0.000034671 0.001232186 0.000272160 -0.001959394 -0.000157661 0.000688368 -0.001718098 0.000709000 0.000282947 0.001458193 -0.001537700 0.001409320 0.000033203 0.000058780 0.000518223 -0.001166057 -0.000754368 -0.000399058 0.000519077 -0.000437675 0.001785485 0.001556419 0.000540224 -0.002247144 0.000691882 -0.000744363 -0.000482102 -0.002154086 0.001002130 -0.001936401 0.000866401 0.000644944 -0.000801007 0.000935944 0.000385714 0.000321267 -0.000352032 0.000399000 0.015544431 0.004878142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21578256044 -1580.21578646483 -0.000003904390 -1580.21578647463 -0.000000009796 -1580.21578650298 -0.000000028352 -1580.21578650343 -0.000000000451 -1580.21578650378 -0.000000000355 -1580.21578650408 -0.000000000297 -1580.21578650402 0.000000000058 -1580.21578650395 0.000000000075 -1580.21578650 9 1.574853250505e+03 -7.939016637667e+03 2.672319523176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT320220.400S Mon Dec 13 23:44:12 2021 3.26953432e-01 2.25204831e+00 8.77801841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2157865 3.856E-9 4.441E-6 -15.71073,7.1594861,8.5512439,8.3485414,-4.1739816,-4.6168905 C01 [X(C15H15Cl1F3N3O1)] -0.2719585 2.241344 -0.9228065 0.000004327 -0.000005729 0.000001597 0.000011943 0.000005029 0.000011655 -0.000003144 -0.000001443 0.000010473 0.000004047 0.000000517 0.000010228 0.000003565 -0.000007440 -0.000008477 0.000007339 0.000011095 0.000000405 -0.000003429 0.000009150 -0.000001367 -0.000004687 0.000000819 -0.000001486 -0.000000389 -0.000005696 -0.000001170 0.000004269 0.000001000 0.000006364 -0.000003191 0.000003209 -0.000003355 -0.000002068 -0.000002274 0.000002629 -0.000006040 0.000000203 -0.000005959 0.000004001 -0.000006625 0.000002519 -0.000001890 -0.000000867 -0.000000147 -0.000000579 0.000000416 0.000005800 0.000007268 0.000006436 -0.000000462 -0.000002602 0.000001424 -0.000005641 -0.000007666 -0.000005018 0.000006567 -0.000002887 -0.000009141 -0.000005329 -0.000001229 0.000000872 -0.000000039 -0.000001538 -0.000005063 0.000000864 0.000005330 0.000002828 0.000004055 0.000000070 -0.000001773 -0.000001493 -0.000004292 -0.000001984 -0.000002970 -0.000001339 -0.000003815 -0.000003026 -0.000002698 -0.000000665 -0.000002724 -0.000002655 0.000003258 -0.000006540 -0.000002293 -0.000000522 -0.000006610 0.000000250 0.000000344 0.000000275 -0.000001606 -0.000003323 0.000003782 0.000004424 0.000001944 0.000001614 -0.000002559 0.000001846 -0.000006473 -0.000000023 0.000000940 -0.000004986 -0.000001651 0.000004213 -0.000004622 0.000000163 0.000002023 0.000000420 -0.000001408 -0.000000752 0.000000150 0.000004868 0.000004564 0.000003479 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-BELVIS22 PAULAPLA Optimization triflumizole_E CONF175 octanol 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 CONF175 octanol 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/octanol/CONF175/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 1.7623 1.3533 1.3594 1.3573 1.4188 1.4362 1.4074 1.3931 1.3821 1.272 1.3975 1.3069 1.39 1.5142 1.0945 1.0978 1.5183 1.0995 1.0985 1.4089 1.402 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.3605 1.0757 1.0939 1.0955 1.0931 1.0775 1.3902 1.0829 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 112.6697 126.2947 127.1502 106.5062 122.8847 105.7204 117.3083 116.0263 126.6555 107.9298 111.1007 111.3584 108.8961 109.9735 107.5621 108.6417 109.1056 109.2324 110.6361 111.079 108.1155 119.9278 121.4652 118.4012 113.3029 108.835 107.3578 110.2453 110.061 106.7932 120.7781 119.7528 119.4669 121.099 118.984 119.9156 119.247 120.3834 120.3693 105.5431 121.6397 132.8129 110.9272 110.9895 111.2674 107.8167 107.7463 107.9425 111.5837 122.3328 126.0623 106.2892 106.2754 112.5177 106.3216 112.4062 112.5341 119.2397 120.1677 120.5925 119.1741 119.6042 121.2215 110.6442 121.4824 127.8729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -176.2297 -56.9084 62.9711 175.4747 54.7789 -63.2136 4.8249 -174.1081 -172.2804 8.7866 -178.0655 2.5993 -0.4715 -179.8068 177.867 -0.5486 0.3 -178.1155 174.454 -6.7412 127.7091 -57.5879 0.0005 178.3443 -0.3157 179.4599 -76.7046 162.5852 44.9561 104.4773 -16.233 -133.862 -62.9114 60.1146 175.3571 56.8349 179.8608 -64.8967 176.9166 -60.0575 55.1851 176.2799 -4.2533 1.4158 -179.1174 -175.7013 3.8719 -0.9199 178.6533 -177.3391 -57.4994 62.7257 60.4166 -179.7437 -59.5186 -57.1332 62.7065 -177.0684 -1.0009 179.1731 179.5308 -0.2952 -176.3515 -56.3941 63.6172 3.1223 123.0797 -116.909 0.0171 -179.9304 -179.5521 0.5004 -179.7564 0.0648 0.0696 179.8908 0.4924 -179.2652 179.7209 -0.0366 -179.7546 0.425 0.1927 -179.6277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00224 0.00314 0.00351 0.00421 0.00449 0.00712 0.00730 0.00948 0.01208 0.01462 0.01634 0.01785 0.02005 0.02072 0.02286 0.02582 0.02619 0.02695 0.02747 0.02837 0.03162 0.03497 0.03784 0.04495 0.04520 0.04814 0.04967 0.05259 0.05916 0.06012 0.06194 0.07130 0.07296 0.09752 0.09805 0.10435 0.10709 0.10756 0.11353 0.11446 0.12009 0.12030 0.12116 0.12250 0.12599 0.13044 0.13840 0.14025 0.15572 0.15580 0.17301 0.18388 0.18576 0.19332 0.19710 0.20047 0.20864 0.21129 0.21862 0.22366 0.23177 0.23597 0.23717 0.23766 0.23845 0.24783 0.25470 0.27005 0.28686 0.28781 0.30266 0.30972 0.31343 0.31493 0.31514 0.32155 0.32378 0.32568 0.32875 0.32997 0.33208 0.33501 0.34113 0.34275 0.35027 0.35661 0.35996 0.36140 0.36424 0.36959 0.37454 0.37904 0.38760 0.38910 0.39358 0.39675 0.42227 0.43743 0.45006 0.46237 0.46731 0.47773 0.48681 0.50545 0.51161 0.58027 0.76317 Angle between quadratic step and forces= 74.60 degrees. 1 2 0.00039070 0.00000014 0.00000005 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 3.33031 2.55744 2.56898 2.56489 2.68111 2.71410 2.65957 2.63261 2.61187 2.40379 2.64089 2.46972 2.62665 2.86140 2.06832 2.07453 2.86916 2.07780 2.07587 2.66236 2.64946 2.89194 2.07053 2.07056 2.63224 2.84253 2.62531 2.04667 2.62470 2.04313 2.57095 2.03278 2.06710 2.07018 2.06566 2.03616 2.62716 2.04636 2.03919 1.96646 2.20426 2.21919 1.85888 2.14474 1.84517 2.04742 2.02504 2.21056 1.88373 1.93907 1.94357 1.90060 1.91940 1.87731 1.89615 1.90425 1.90647 1.93096 1.93869 1.88697 2.09314 2.11997 2.06649 1.97751 1.89953 1.87375 1.92414 1.92093 1.86389 2.10798 2.09008 2.08509 2.11358 2.07666 2.09292 2.08125 2.10109 2.10084 1.84207 2.12301 2.31802 1.93605 1.93713 1.94198 1.88176 1.88053 1.88395 1.94750 2.13511 2.20020 1.85510 1.85486 1.96380 1.85566 1.96186 1.96409 2.08113 2.09732 2.10474 2.07998 2.08749 2.11571 1.93111 2.12027 2.23180 -3.07579 -0.99324 1.09905 3.06261 0.95607 -1.10328 0.08421 -3.03876 -3.00686 0.15336 -3.10783 0.04537 -0.00823 -3.13822 3.10436 -0.00957 0.00524 -3.10870 3.04480 -0.11766 2.22894 -1.00510 0.00001 3.11270 -0.00551 3.13217 -1.33875 2.83765 0.78463 1.82347 -0.28332 -2.33633 -1.09801 1.04920 3.06056 0.99196 3.13916 -1.13266 3.08778 -1.04820 0.96316 3.07666 -0.07423 0.02471 -3.12619 -3.06657 0.06758 -0.01606 3.11809 -3.09515 -1.00355 1.09477 1.05447 -3.13712 -1.03880 -0.99716 1.09443 -3.09043 -0.01747 3.12716 3.13340 -0.00515 -3.07791 -0.98426 1.11033 0.05449 2.14815 -2.04045 0.00030 -3.14038 -3.13378 0.00873 -3.13734 0.00113 0.00122 3.13969 0.00859 -3.12877 3.13672 -0.00064 -3.13731 0.00742 0.00336 -3.13510 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00009 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00045 0.00047 0.00046 -0.00045 -0.00046 -0.00045 0.00006 0.00004 -0.00016 -0.00018 -0.00016 -0.00011 0.00002 0.00007 0.00018 0.00021 -0.00001 0.00003 0.00000 0.00003 0.00006 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00059 0.00058 0.00061 0.00056 0.00055 0.00058 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 -0.00015 -0.00015 -0.00017 0.00001 0.00010 0.00005 0.00014 0.00000 -0.00005 -0.00004 -0.00009 -0.00021 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00019 -0.00020 -0.00019 -0.00001 -0.00001 -0.00011 -0.00011 -0.00001 0.00002 0.00002 0.00009 0.00011 0.00012 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00009 -0.00008 0.00004 0.00005 0.00006 0.00007 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00009 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00045 0.00047 0.00046 -0.00045 -0.00046 -0.00045 0.00006 0.00004 -0.00016 -0.00018 -0.00016 -0.00011 0.00002 0.00007 0.00018 0.00021 -0.00001 0.00003 0.00000 0.00003 0.00006 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00059 0.00058 0.00061 0.00056 0.00055 0.00058 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 -0.00015 -0.00015 -0.00017 0.00001 0.00010 0.00005 0.00014 0.00000 -0.00005 -0.00004 -0.00009 -0.00021 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00019 -0.00020 -0.00019 -0.00001 -0.00001 -0.00011 -0.00011 -0.00001 0.00002 0.00002 0.00009 0.00011 0.00012 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00009 -0.00008 0.00004 0.00005 0.00006 0.00007 3.33029 2.55741 2.56895 2.56492 2.68109 2.71411 2.65957 2.63261 2.61184 2.40378 2.64086 2.46972 2.62664 2.86139 2.06831 2.07454 2.86915 2.07779 2.07586 2.66235 2.64946 2.89194 2.07053 2.07056 2.63225 2.84252 2.62530 2.04668 2.62469 2.04314 2.57094 2.03277 2.06710 2.07017 2.06566 2.03616 2.62717 2.04636 2.03919 1.96650 2.20427 2.21920 1.85888 2.14484 1.84517 2.04742 2.02500 2.21059 1.88372 1.93908 1.94360 1.90061 1.91938 1.87728 1.89615 1.90425 1.90646 1.93097 1.93870 1.88697 2.09312 2.11998 2.06650 1.97753 1.89952 1.87375 1.92414 1.92093 1.86387 2.10797 2.09009 2.08509 2.11357 2.07666 2.09293 2.08125 2.10110 2.10083 1.84208 2.12301 2.31802 1.93605 1.93713 1.94199 1.88175 1.88052 1.88396 1.94751 2.13509 2.20021 1.85511 1.85487 1.96378 1.85567 1.96189 1.96406 2.08112 2.09733 2.10473 2.07998 2.08748 2.11572 1.93109 2.12027 2.23182 -3.07533 -0.99277 1.09951 3.06216 0.95561 -1.10374 0.08427 -3.03872 -3.00702 0.15318 -3.10799 0.04525 -0.00821 -3.13815 3.10454 -0.00936 0.00523 -3.10867 3.04480 -0.11763 2.22900 -1.00508 0.00000 3.11265 -0.00549 3.13219 -1.33816 2.83822 0.78524 1.82403 -0.28277 -2.33575 -1.09817 1.04904 3.06038 0.99179 3.13901 -1.13284 3.08762 -1.04835 0.96299 3.07668 -0.07413 0.02476 -3.12605 -3.06656 0.06753 -0.01609 3.11800 -3.09537 -1.00377 1.09456 1.05425 -3.13734 -1.03901 -0.99735 1.09424 -3.09061 -0.01748 3.12715 3.13330 -0.00526 -3.07792 -0.98424 1.11035 0.05458 2.14826 -2.04033 0.00029 -3.14041 -3.13374 0.00875 -3.13737 0.00109 0.00119 3.13965 0.00857 -3.12879 3.13664 -0.00072 -3.13727 0.00747 0.00342 -3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001574 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.139179e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7623 1.3533 1.3594 1.3573 1.4188 1.4362 1.4074 1.3931 1.3821 1.272 1.3975 1.3069 1.39 1.5142 1.0945 1.0978 1.5183 1.0995 1.0985 1.4089 1.402 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.3605 1.0757 1.0939 1.0955 1.0931 1.0775 1.3902 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 112.6697 126.2947 127.1502 106.5062 122.8847 105.7204 117.3083 116.0263 126.6555 107.9298 111.1007 111.3584 108.8961 109.9735 107.5621 108.6417 109.1056 109.2324 110.6361 111.079 108.1155 119.9278 121.4652 118.4012 113.3029 108.835 107.3578 110.2453 110.061 106.7932 120.7781 119.7528 119.4669 121.099 118.984 119.9156 119.247 120.3834 120.3693 105.5431 121.6397 132.8129 110.9272 110.9895 111.2674 107.8167 107.7463 107.9425 111.5837 122.3328 126.0623 106.2892 106.2754 112.5177 106.3216 112.4062 112.5341 119.2397 120.1677 120.5925 119.1741 119.6042 121.2215 110.6442 121.4824 127.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.2297 -56.9084 62.9711 175.4747 54.7789 -63.2136 4.8249 -174.1081 -172.2804 8.7866 -178.0655 2.5993 -0.4715 -179.8068 177.867 -0.5486 0.3 -178.1155 174.454 -6.7412 127.7091 -57.5879 0.0005 178.3443 -0.3157 179.4599 -76.7046 162.5852 44.9561 104.4773 -16.233 -133.862 -62.9114 60.1146 175.3571 56.8349 179.8608 -64.8967 176.9166 -60.0575 55.1851 176.2799 -4.2533 1.4158 -179.1174 -175.7013 3.8719 -0.9199 178.6533 -177.3391 -57.4994 62.7257 60.4166 -179.7437 -59.5186 -57.1332 62.7065 -177.0684 -1.0009 179.1731 179.5308 -0.2952 -176.3515 -56.3941 63.6172 3.1223 123.0797 -116.909 0.0171 -179.9304 -179.5521 0.5004 -179.7564 0.0648 0.0696 179.8908 0.4924 -179.2652 179.7209 -0.0366 -179.7546 0.425 0.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2111.6701724828 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 -0.0398436657 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.182418 0.000000 6.125075 2.170644 0.000000 6.066809 2.168717 2.174258 0.000000 7.079811 6.991314 5.446384 6.195049 0.000000 8.119031 6.038460 4.212931 4.586223 3.038670 0.000000 5.950165 4.196943 2.892847 2.941340 3.301266 2.289416 0.000000 10.319646 8.039200 6.111736 6.465944 4.391903 2.224255 4.493592 0.000000 6.767842 5.161326 3.476197 4.025190 2.372428 1.407382 1.272030 3.580407 0.000000 6.706613 5.829262 4.132686 5.165171 1.418782 2.478630 2.492103 4.214418 1.514185 0.000000 7.364054 7.870797 6.380676 7.365128 1.436240 4.370671 4.573487 5.486549 3.686227 2.376231 0.000000 4.554853 3.676734 2.963234 3.020344 3.663520 3.609162 1.397497 5.826665 2.345510 2.938418 4.677885 0.000000 8.006738 9.086471 7.707071 8.448260 2.400430 5.293504 5.574197 6.140447 4.760082 3.692102 1.518292 5.655385 0.000000 4.020142 2.377680 2.381094 2.381108 4.947182 4.640917 2.429499 6.844113 3.466600 4.031472 5.841791 1.408860 6.908875 0.000000 4.021512 4.790919 4.287188 4.316904 3.386624 4.318435 2.442165 6.435426 3.025563 3.161896 4.173902 1.402034 4.893578 2.414463 0.000000 2.724208 2.708784 3.470613 3.429324 5.768135 5.942123 3.706451 8.162093 4.683304 4.993659 6.447640 2.435884 7.424024 1.392922 2.788907 0.000000 8.744348 6.120767 4.459090 4.330075 4.355508 1.393116 2.817207 2.261931 2.498531 3.813227 5.727245 4.209404 6.551033 5.049892 5.085996 6.409329 0.000000 7.246650 8.969522 7.887850 8.306951 2.959091 5.720406 5.544163 6.824219 5.031307 4.236383 2.546667 5.399553 1.530349 6.650016 4.357112 6.996073 6.846761 0.000000 9.225259 7.304751 5.355536 5.931563 3.146525 1.382139 3.597652 1.306920 2.498093 2.924002 4.256278 4.828031 5.052593 5.913071 5.351721 7.172585 2.223783 5.764443 0.000000 5.221677 1.353340 1.359446 1.357284 5.772260 4.715539 2.855656 6.761661 3.841322 4.636593 6.760671 2.520091 7.948754 1.504201 3.796305 2.502845 4.843839 7.865588 6.007341 0.000000 2.731157 4.968685 4.980061 4.972735 4.499540 5.691122 3.712305 7.819315 4.365209 4.322755 4.986267 2.430606 5.594459 2.790233 1.389252 2.421506 6.434122 4.863423 6.714807 4.294396 0.000000 1.762325 4.097529 4.636389 4.601616 5.568307 6.366655 4.188052 8.573570 5.029203 5.099709 6.066560 2.792537 6.838025 2.399967 2.397833 1.388933 6.986352 6.208495 7.501947 3.776529 1.390235 0.000000 10.054406 7.388776 5.632589 5.604780 4.984533 2.192588 4.116215 1.389963 3.562113 4.624407 6.259532 5.510276 6.963031 6.390714 6.293694 7.751250 1.360486 7.418543 2.150444 6.141649 7.667579 8.294558 0.000000 5.803720 5.280770 3.810899 4.997353 2.080621 3.369257 2.644076 5.254078 2.136385 1.094508 2.630786 2.561048 4.002407 3.454129 2.694975 4.217949 4.597982 4.379263 3.981789 4.221479 3.625617 4.275788 5.550367 0.000000 7.554896 6.247269 4.336440 5.668405 2.086289 2.664730 3.252695 3.990768 2.152562 1.097794 2.682774 3.835685 4.085883 4.756011 4.209727 5.755902 3.998435 4.935850 2.738699 5.115015 5.315424 5.981959 4.592845 1.768673 0.000000 6.545579 7.456818 6.156873 7.234379 2.074970 4.916779 4.643932 6.309568 3.965781 2.591112 1.099523 4.436774 2.165838 5.444509 3.822949 5.854433 6.265660 2.785319 5.028832 6.466323 4.388661 5.382996 6.961313 2.362628 2.992699 0.000000 8.182342 8.273696 6.604370 7.812105 2.075787 4.531950 5.092725 5.349946 4.048144 2.657899 1.098502 5.347586 2.170625 6.434818 5.050038 7.118635 5.911964 3.499627 4.164206 7.182609 5.897653 6.870818 6.286062 3.019935 2.493531 1.779540 0.000000 8.880746 9.590807 8.081192 8.740876 2.637261 5.121427 5.805291 5.592434 4.880402 3.988061 2.140060 6.122326 1.095676 7.446402 5.490700 8.103620 6.300282 2.168625 4.654061 8.379083 6.349606 7.611310 6.514604 4.548676 4.270596 3.061658 2.490920 0.000000 8.488236 9.831805 8.464217 9.352666 3.330532 6.250830 6.526763 7.010107 5.696476 4.484720 2.120935 6.521872 1.095692 7.699048 5.720879 8.114537 7.546548 2.166300 5.927292 8.755795 6.267274 7.464285 7.918173 4.672967 4.732893 2.494851 2.437020 1.759191 0.000000 4.876718 5.761566 5.003341 5.045083 2.688026 4.044360 2.668513 5.983049 2.895265 2.901650 3.506435 2.147160 4.011484 3.394872 1.083050 3.871915 4.910123 3.402997 4.896309 4.663921 2.145648 3.381493 5.983833 2.721751 3.996816 3.353053 4.471470 4.537878 4.913198 0.000000 2.859555 2.344911 3.716673 3.650441 6.776412 6.782507 4.579087 8.980350 5.577261 5.910364 7.424045 3.416439 8.448235 2.152348 3.870071 1.081180 7.157318 8.045129 8.032804 2.706099 3.399546 2.148605 8.501814 5.105551 6.581395 6.787308 8.038720 9.144545 9.102053 4.953083 0.000000 8.310787 5.442835 4.050072 3.482078 4.919866 2.161048 2.612186 3.321432 2.799409 4.276000 6.325497 3.904175 7.171277 4.549139 4.912232 5.897510 1.075698 7.291667 3.247301 4.216579 6.177957 6.581359 2.235446 4.871057 4.606025 6.731004 6.620835 7.024271 8.190775 4.912194 6.569655 0.000000 8.006023 9.995160 8.952211 9.278092 3.954419 6.603561 6.525593 7.516083 6.021753 5.284588 3.491926 6.398271 2.175853 7.652578 5.305706 7.951496 7.666892 1.093860 6.552113 8.890534 5.722021 7.085143 8.144941 5.470642 5.944809 3.779038 4.326784 2.520820 2.497516 4.331188 8.998984 8.130747 0.000000 6.422307 8.634582 7.737858 8.214306 3.339061 6.170771 5.624952 7.522107 5.264512 4.389535 2.797383 5.213469 2.177865 6.326650 4.037550 6.473246 7.323862 1.095492 6.378582 7.639860 4.259272 5.556651 8.039231 4.254566 5.142199 2.586592 3.794563 3.082928 2.534468 3.255890 7.482078 7.666193 1.769163 0.000000 6.978271 8.411637 7.368104 7.558135 2.686120 5.056722 4.816062 6.239871 4.412133 3.925495 2.840484 4.756280 2.179535 6.069394 3.757059 6.511983 6.061927 1.093100 5.240327 7.256659 4.429008 5.802723 6.683231 4.168138 4.759547 3.173646 3.852099 2.519847 3.081134 2.708677 7.586008 6.438522 1.766437 1.769963 0.000000 9.261061 7.760082 5.783788 6.603075 2.645773 2.159696 4.056668 2.127656 2.816302 2.649837 3.485648 5.101448 4.281406 6.238853 5.432061 7.400174 3.253644 5.209136 1.077488 6.486419 6.732222 7.598675 3.201695 3.722692 2.289739 4.343066 3.231474 3.867933 5.058085 4.889803 8.293534 4.230132 5.985108 5.840875 4.868035 0.000000 2.875273 6.022100 6.036202 6.025406 4.778675 6.388707 4.586937 8.421154 5.099166 4.884913 5.051071 3.410075 5.400242 3.873106 2.148185 3.402438 7.195133 4.460411 7.296998 5.377249 1.082889 2.153545 8.364610 4.224690 5.889345 4.413245 6.039035 6.219955 5.981036 2.473597 4.293178 7.009940 5.190858 3.724672 4.140768 7.214309 0.000000 10.914579 8.009681 6.352214 6.125280 6.042072 3.248908 5.009424 2.159409 4.585858 5.698433 7.315387 6.397146 7.959417 7.194679 7.220836 8.561601 2.194977 8.382545 3.173307 6.822159 8.579304 9.161879 1.079094 6.607099 5.650709 8.034193 7.329136 7.451443 8.917057 6.931770 9.261797 2.754720 9.058334 9.035176 7.611524 4.186236 9.288862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2677156 0.1680424 0.1113007 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= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.79D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21578650391 -1580.21578650 1 1.574853249120e+03 -7.939016637768e+03 2.672319524662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 9.8629, EpsInf= 2.0435) 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 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= 3.37D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.06D+01 1.27D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.55D-01 9.81D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.35D-03 5.92D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.99D-06 2.78D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.05D-08 1.01D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.06D-11 4.77D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.54D-14 2.36D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.56D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.504 41.172 295.412 -1.375 2.724 203.927 422.014 34.638 323.271 0.270 3.077 234.710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77937.500S Tue Dec 14 01:05:31 2021 3.26953794e-01 2.25204822e+00 8.77801805e-01 3.99503565e+02 4.11723104e+01 2.95411923e+02 -1.37538724e+00 2.72395693e+00 2.03927205e+02 -6.3662 -6.1022 -0.0020 -0.0009 0.0011 6.0750 14.5779 21.7478 32.3560 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 13.8143 21.0806 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0.000001846 -0.000006473 -0.000000023 0.000000940 -0.000004986 -0.000001651 0.000004213 -0.000004622 0.000000164 0.000002021 0.000000421 -0.000001408 -0.000000750 0.000000151 0.000004869 0.000004565 0.000003479 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 14-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=n-Octanol) 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/octanol/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF175 octanol 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 2111.6701724828 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 -0.0398436657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182418 0.000000 6.125075 2.170644 0.000000 6.066809 2.168717 2.174258 0.000000 7.079811 6.991314 5.446384 6.195049 0.000000 8.119031 6.038460 4.212931 4.586223 3.038670 0.000000 5.950165 4.196943 2.892847 2.941340 3.301266 2.289416 0.000000 10.319646 8.039200 6.111736 6.465944 4.391903 2.224255 4.493592 0.000000 6.767842 5.161326 3.476197 4.025190 2.372428 1.407382 1.272030 3.580407 0.000000 6.706613 5.829262 4.132686 5.165171 1.418782 2.478630 2.492103 4.214418 1.514185 0.000000 7.364054 7.870797 6.380676 7.365128 1.436240 4.370671 4.573487 5.486549 3.686227 2.376231 0.000000 4.554853 3.676734 2.963234 3.020344 3.663520 3.609162 1.397497 5.826665 2.345510 2.938418 4.677885 0.000000 8.006738 9.086471 7.707071 8.448260 2.400430 5.293504 5.574197 6.140447 4.760082 3.692102 1.518292 5.655385 0.000000 4.020142 2.377680 2.381094 2.381108 4.947182 4.640917 2.429499 6.844113 3.466600 4.031472 5.841791 1.408860 6.908875 0.000000 4.021512 4.790919 4.287188 4.316904 3.386624 4.318435 2.442165 6.435426 3.025563 3.161896 4.173902 1.402034 4.893578 2.414463 0.000000 2.724208 2.708784 3.470613 3.429324 5.768135 5.942123 3.706451 8.162093 4.683304 4.993659 6.447640 2.435884 7.424024 1.392922 2.788907 0.000000 8.744348 6.120767 4.459090 4.330075 4.355508 1.393116 2.817207 2.261931 2.498531 3.813227 5.727245 4.209404 6.551033 5.049892 5.085996 6.409329 0.000000 7.246650 8.969522 7.887850 8.306951 2.959091 5.720406 5.544163 6.824219 5.031307 4.236383 2.546667 5.399553 1.530349 6.650016 4.357112 6.996073 6.846761 0.000000 9.225259 7.304751 5.355536 5.931563 3.146525 1.382139 3.597652 1.306920 2.498093 2.924002 4.256278 4.828031 5.052593 5.913071 5.351721 7.172585 2.223783 5.764443 0.000000 5.221677 1.353340 1.359446 1.357284 5.772260 4.715539 2.855656 6.761661 3.841322 4.636593 6.760671 2.520091 7.948754 1.504201 3.796305 2.502845 4.843839 7.865588 6.007341 0.000000 2.731157 4.968685 4.980061 4.972735 4.499540 5.691122 3.712305 7.819315 4.365209 4.322755 4.986267 2.430606 5.594459 2.790233 1.389252 2.421506 6.434122 4.863423 6.714807 4.294396 0.000000 1.762325 4.097529 4.636389 4.601616 5.568307 6.366655 4.188052 8.573570 5.029203 5.099709 6.066560 2.792537 6.838025 2.399967 2.397833 1.388933 6.986352 6.208495 7.501947 3.776529 1.390235 0.000000 10.054406 7.388776 5.632589 5.604780 4.984533 2.192588 4.116215 1.389963 3.562113 4.624407 6.259532 5.510276 6.963031 6.390714 6.293694 7.751250 1.360486 7.418543 2.150444 6.141649 7.667579 8.294558 0.000000 5.803720 5.280770 3.810899 4.997353 2.080621 3.369257 2.644076 5.254078 2.136385 1.094508 2.630786 2.561048 4.002407 3.454129 2.694975 4.217949 4.597982 4.379263 3.981789 4.221479 3.625617 4.275788 5.550367 0.000000 7.554896 6.247269 4.336440 5.668405 2.086289 2.664730 3.252695 3.990768 2.152562 1.097794 2.682774 3.835685 4.085883 4.756011 4.209727 5.755902 3.998435 4.935850 2.738699 5.115015 5.315424 5.981959 4.592845 1.768673 0.000000 6.545579 7.456818 6.156873 7.234379 2.074970 4.916779 4.643932 6.309568 3.965781 2.591112 1.099523 4.436774 2.165838 5.444509 3.822949 5.854433 6.265660 2.785319 5.028832 6.466323 4.388661 5.382996 6.961313 2.362628 2.992699 0.000000 8.182342 8.273696 6.604370 7.812105 2.075787 4.531950 5.092725 5.349946 4.048144 2.657899 1.098502 5.347586 2.170625 6.434818 5.050038 7.118635 5.911964 3.499627 4.164206 7.182609 5.897653 6.870818 6.286062 3.019935 2.493531 1.779540 0.000000 8.880746 9.590807 8.081192 8.740876 2.637261 5.121427 5.805291 5.592434 4.880402 3.988061 2.140060 6.122326 1.095676 7.446402 5.490700 8.103620 6.300282 2.168625 4.654061 8.379083 6.349606 7.611310 6.514604 4.548676 4.270596 3.061658 2.490920 0.000000 8.488236 9.831805 8.464217 9.352666 3.330532 6.250830 6.526763 7.010107 5.696476 4.484720 2.120935 6.521872 1.095692 7.699048 5.720879 8.114537 7.546548 2.166300 5.927292 8.755795 6.267274 7.464285 7.918173 4.672967 4.732893 2.494851 2.437020 1.759191 0.000000 4.876718 5.761566 5.003341 5.045083 2.688026 4.044360 2.668513 5.983049 2.895265 2.901650 3.506435 2.147160 4.011484 3.394872 1.083050 3.871915 4.910123 3.402997 4.896309 4.663921 2.145648 3.381493 5.983833 2.721751 3.996816 3.353053 4.471470 4.537878 4.913198 0.000000 2.859555 2.344911 3.716673 3.650441 6.776412 6.782507 4.579087 8.980350 5.577261 5.910364 7.424045 3.416439 8.448235 2.152348 3.870071 1.081180 7.157318 8.045129 8.032804 2.706099 3.399546 2.148605 8.501814 5.105551 6.581395 6.787308 8.038720 9.144545 9.102053 4.953083 0.000000 8.310787 5.442835 4.050072 3.482078 4.919866 2.161048 2.612186 3.321432 2.799409 4.276000 6.325497 3.904175 7.171277 4.549139 4.912232 5.897510 1.075698 7.291667 3.247301 4.216579 6.177957 6.581359 2.235446 4.871057 4.606025 6.731004 6.620835 7.024271 8.190775 4.912194 6.569655 0.000000 8.006023 9.995160 8.952211 9.278092 3.954419 6.603561 6.525593 7.516083 6.021753 5.284588 3.491926 6.398271 2.175853 7.652578 5.305706 7.951496 7.666892 1.093860 6.552113 8.890534 5.722021 7.085143 8.144941 5.470642 5.944809 3.779038 4.326784 2.520820 2.497516 4.331188 8.998984 8.130747 0.000000 6.422307 8.634582 7.737858 8.214306 3.339061 6.170771 5.624952 7.522107 5.264512 4.389535 2.797383 5.213469 2.177865 6.326650 4.037550 6.473246 7.323862 1.095492 6.378582 7.639860 4.259272 5.556651 8.039231 4.254566 5.142199 2.586592 3.794563 3.082928 2.534468 3.255890 7.482078 7.666193 1.769163 0.000000 6.978271 8.411637 7.368104 7.558135 2.686120 5.056722 4.816062 6.239871 4.412133 3.925495 2.840484 4.756280 2.179535 6.069394 3.757059 6.511983 6.061927 1.093100 5.240327 7.256659 4.429008 5.802723 6.683231 4.168138 4.759547 3.173646 3.852099 2.519847 3.081134 2.708677 7.586008 6.438522 1.766437 1.769963 0.000000 9.261061 7.760082 5.783788 6.603075 2.645773 2.159696 4.056668 2.127656 2.816302 2.649837 3.485648 5.101448 4.281406 6.238853 5.432061 7.400174 3.253644 5.209136 1.077488 6.486419 6.732222 7.598675 3.201695 3.722692 2.289739 4.343066 3.231474 3.867933 5.058085 4.889803 8.293534 4.230132 5.985108 5.840875 4.868035 0.000000 2.875273 6.022100 6.036202 6.025406 4.778675 6.388707 4.586937 8.421154 5.099166 4.884913 5.051071 3.410075 5.400242 3.873106 2.148185 3.402438 7.195133 4.460411 7.296998 5.377249 1.082889 2.153545 8.364610 4.224690 5.889345 4.413245 6.039035 6.219955 5.981036 2.473597 4.293178 7.009940 5.190858 3.724672 4.140768 7.214309 0.000000 10.914579 8.009681 6.352214 6.125280 6.042072 3.248908 5.009424 2.159409 4.585858 5.698433 7.315387 6.397146 7.959417 7.194679 7.220836 8.561601 2.194977 8.382545 3.173307 6.822159 8.579304 9.161879 1.079094 6.607099 5.650709 8.034193 7.329136 7.451443 8.917057 6.931770 9.261797 2.754720 9.058334 9.035176 7.611524 4.186236 9.288862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2677156 0.1680424 0.1113007 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= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.79D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21578650404 -1580.21578650 1 1.574853250676e+03 -7.939016637147e+03 2.672319522485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT752.900S Tue Dec 14 01:06:24 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Wavefunction triflumizole_E CONF175 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157865 RMSD=4.706e-09 Dipole=-0.2719583,2.2413441,-0.9228066 Quadrupole=-15.7107281,7.1594856,8.5512425,8.3485395,-4.1739817,-4.6168905 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6457214067 2.158716154 0.3406139119 0 -3.0775896599 -2.6739674522 -0.6809493864 0 -1.0093738463 -2.4847703047 -1.3121262568 0 -1.4786021281 -2.9997708752 0.7474843451 0 2.3732049293 1.6986826484 -0.4636074888 0 2.7234262592 -1.2462871024 0.198220165 0 0.4955831212 -0.8309495212 0.5232332769 0 4.8643856069 -1.8469108588 0.2516514422 0 1.5643152481 -0.4985677861 -0.0812458357 0 1.7192450643 0.6117342888 -1.0990782301 0 2.4960912044 2.846712328 -1.3178397368 0 -0.6922856918 -0.1019537746 0.420616136 0 3.1026621442 3.9849738149 -0.516813906 0 -1.8895766779 -0.7551462594 0.0674575914 0 -0.7503520981 1.2552150768 0.7676329547 0 -3.097107818 -0.061572277 0.0349577502 0 2.7991132213 -2.3796762076 1.0047392792 0 2.2272050514 4.4342001427 0.6552525494 0 4.0122826924 -0.9762907515 -0.2216137929 0 -1.8653731026 -2.2158524116 -0.2908313914 0 -1.9530534781 1.9502784199 0.7471975933 0 -3.1158264674 1.2846740006 0.3761410003 0 4.1132733529 -2.7314715283 1.0167529734 0 0.7276045213 0.904102688 -1.4584068286 0 2.2916757133 0.2508279912 -1.9634981586 0 1.5005421558 3.1243602088 -1.6929985558 0 3.1267260559 2.5903839324 -2.1799888066 0 4.090229953 3.6766554294 -0.1560423161 0 3.2644089172 4.8204806612 -1.2069638404 0 0.160930319 1.7610996621 1.0619834591 0 -4.0099881005 -0.5660283204 -0.2498631358 0 1.9238920175 -2.8063527465 1.4619721645 0 2.677475264 5.284340053 1.1758764103 0 1.2344264913 4.7411288187 0.3084256085 0 2.0956776951 3.6293948925 1.3831649231 0 4.2508478234 -0.1269054109 -0.8401696121 0 -1.9803588627 2.9986543931 1.0170312236 0 4.570767833 -3.5670985853 1.5235754866 Gaussian 16 14-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=n-Octanol) 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/octanol/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF175 octanol 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 2111.6701724828 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 -0.0398436657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182418 0.000000 6.125075 2.170644 0.000000 6.066809 2.168717 2.174258 0.000000 7.079811 6.991314 5.446384 6.195049 0.000000 8.119031 6.038460 4.212931 4.586223 3.038670 0.000000 5.950165 4.196943 2.892847 2.941340 3.301266 2.289416 0.000000 10.319646 8.039200 6.111736 6.465944 4.391903 2.224255 4.493592 0.000000 6.767842 5.161326 3.476197 4.025190 2.372428 1.407382 1.272030 3.580407 0.000000 6.706613 5.829262 4.132686 5.165171 1.418782 2.478630 2.492103 4.214418 1.514185 0.000000 7.364054 7.870797 6.380676 7.365128 1.436240 4.370671 4.573487 5.486549 3.686227 2.376231 0.000000 4.554853 3.676734 2.963234 3.020344 3.663520 3.609162 1.397497 5.826665 2.345510 2.938418 4.677885 0.000000 8.006738 9.086471 7.707071 8.448260 2.400430 5.293504 5.574197 6.140447 4.760082 3.692102 1.518292 5.655385 0.000000 4.020142 2.377680 2.381094 2.381108 4.947182 4.640917 2.429499 6.844113 3.466600 4.031472 5.841791 1.408860 6.908875 0.000000 4.021512 4.790919 4.287188 4.316904 3.386624 4.318435 2.442165 6.435426 3.025563 3.161896 4.173902 1.402034 4.893578 2.414463 0.000000 2.724208 2.708784 3.470613 3.429324 5.768135 5.942123 3.706451 8.162093 4.683304 4.993659 6.447640 2.435884 7.424024 1.392922 2.788907 0.000000 8.744348 6.120767 4.459090 4.330075 4.355508 1.393116 2.817207 2.261931 2.498531 3.813227 5.727245 4.209404 6.551033 5.049892 5.085996 6.409329 0.000000 7.246650 8.969522 7.887850 8.306951 2.959091 5.720406 5.544163 6.824219 5.031307 4.236383 2.546667 5.399553 1.530349 6.650016 4.357112 6.996073 6.846761 0.000000 9.225259 7.304751 5.355536 5.931563 3.146525 1.382139 3.597652 1.306920 2.498093 2.924002 4.256278 4.828031 5.052593 5.913071 5.351721 7.172585 2.223783 5.764443 0.000000 5.221677 1.353340 1.359446 1.357284 5.772260 4.715539 2.855656 6.761661 3.841322 4.636593 6.760671 2.520091 7.948754 1.504201 3.796305 2.502845 4.843839 7.865588 6.007341 0.000000 2.731157 4.968685 4.980061 4.972735 4.499540 5.691122 3.712305 7.819315 4.365209 4.322755 4.986267 2.430606 5.594459 2.790233 1.389252 2.421506 6.434122 4.863423 6.714807 4.294396 0.000000 1.762325 4.097529 4.636389 4.601616 5.568307 6.366655 4.188052 8.573570 5.029203 5.099709 6.066560 2.792537 6.838025 2.399967 2.397833 1.388933 6.986352 6.208495 7.501947 3.776529 1.390235 0.000000 10.054406 7.388776 5.632589 5.604780 4.984533 2.192588 4.116215 1.389963 3.562113 4.624407 6.259532 5.510276 6.963031 6.390714 6.293694 7.751250 1.360486 7.418543 2.150444 6.141649 7.667579 8.294558 0.000000 5.803720 5.280770 3.810899 4.997353 2.080621 3.369257 2.644076 5.254078 2.136385 1.094508 2.630786 2.561048 4.002407 3.454129 2.694975 4.217949 4.597982 4.379263 3.981789 4.221479 3.625617 4.275788 5.550367 0.000000 7.554896 6.247269 4.336440 5.668405 2.086289 2.664730 3.252695 3.990768 2.152562 1.097794 2.682774 3.835685 4.085883 4.756011 4.209727 5.755902 3.998435 4.935850 2.738699 5.115015 5.315424 5.981959 4.592845 1.768673 0.000000 6.545579 7.456818 6.156873 7.234379 2.074970 4.916779 4.643932 6.309568 3.965781 2.591112 1.099523 4.436774 2.165838 5.444509 3.822949 5.854433 6.265660 2.785319 5.028832 6.466323 4.388661 5.382996 6.961313 2.362628 2.992699 0.000000 8.182342 8.273696 6.604370 7.812105 2.075787 4.531950 5.092725 5.349946 4.048144 2.657899 1.098502 5.347586 2.170625 6.434818 5.050038 7.118635 5.911964 3.499627 4.164206 7.182609 5.897653 6.870818 6.286062 3.019935 2.493531 1.779540 0.000000 8.880746 9.590807 8.081192 8.740876 2.637261 5.121427 5.805291 5.592434 4.880402 3.988061 2.140060 6.122326 1.095676 7.446402 5.490700 8.103620 6.300282 2.168625 4.654061 8.379083 6.349606 7.611310 6.514604 4.548676 4.270596 3.061658 2.490920 0.000000 8.488236 9.831805 8.464217 9.352666 3.330532 6.250830 6.526763 7.010107 5.696476 4.484720 2.120935 6.521872 1.095692 7.699048 5.720879 8.114537 7.546548 2.166300 5.927292 8.755795 6.267274 7.464285 7.918173 4.672967 4.732893 2.494851 2.437020 1.759191 0.000000 4.876718 5.761566 5.003341 5.045083 2.688026 4.044360 2.668513 5.983049 2.895265 2.901650 3.506435 2.147160 4.011484 3.394872 1.083050 3.871915 4.910123 3.402997 4.896309 4.663921 2.145648 3.381493 5.983833 2.721751 3.996816 3.353053 4.471470 4.537878 4.913198 0.000000 2.859555 2.344911 3.716673 3.650441 6.776412 6.782507 4.579087 8.980350 5.577261 5.910364 7.424045 3.416439 8.448235 2.152348 3.870071 1.081180 7.157318 8.045129 8.032804 2.706099 3.399546 2.148605 8.501814 5.105551 6.581395 6.787308 8.038720 9.144545 9.102053 4.953083 0.000000 8.310787 5.442835 4.050072 3.482078 4.919866 2.161048 2.612186 3.321432 2.799409 4.276000 6.325497 3.904175 7.171277 4.549139 4.912232 5.897510 1.075698 7.291667 3.247301 4.216579 6.177957 6.581359 2.235446 4.871057 4.606025 6.731004 6.620835 7.024271 8.190775 4.912194 6.569655 0.000000 8.006023 9.995160 8.952211 9.278092 3.954419 6.603561 6.525593 7.516083 6.021753 5.284588 3.491926 6.398271 2.175853 7.652578 5.305706 7.951496 7.666892 1.093860 6.552113 8.890534 5.722021 7.085143 8.144941 5.470642 5.944809 3.779038 4.326784 2.520820 2.497516 4.331188 8.998984 8.130747 0.000000 6.422307 8.634582 7.737858 8.214306 3.339061 6.170771 5.624952 7.522107 5.264512 4.389535 2.797383 5.213469 2.177865 6.326650 4.037550 6.473246 7.323862 1.095492 6.378582 7.639860 4.259272 5.556651 8.039231 4.254566 5.142199 2.586592 3.794563 3.082928 2.534468 3.255890 7.482078 7.666193 1.769163 0.000000 6.978271 8.411637 7.368104 7.558135 2.686120 5.056722 4.816062 6.239871 4.412133 3.925495 2.840484 4.756280 2.179535 6.069394 3.757059 6.511983 6.061927 1.093100 5.240327 7.256659 4.429008 5.802723 6.683231 4.168138 4.759547 3.173646 3.852099 2.519847 3.081134 2.708677 7.586008 6.438522 1.766437 1.769963 0.000000 9.261061 7.760082 5.783788 6.603075 2.645773 2.159696 4.056668 2.127656 2.816302 2.649837 3.485648 5.101448 4.281406 6.238853 5.432061 7.400174 3.253644 5.209136 1.077488 6.486419 6.732222 7.598675 3.201695 3.722692 2.289739 4.343066 3.231474 3.867933 5.058085 4.889803 8.293534 4.230132 5.985108 5.840875 4.868035 0.000000 2.875273 6.022100 6.036202 6.025406 4.778675 6.388707 4.586937 8.421154 5.099166 4.884913 5.051071 3.410075 5.400242 3.873106 2.148185 3.402438 7.195133 4.460411 7.296998 5.377249 1.082889 2.153545 8.364610 4.224690 5.889345 4.413245 6.039035 6.219955 5.981036 2.473597 4.293178 7.009940 5.190858 3.724672 4.140768 7.214309 0.000000 10.914579 8.009681 6.352214 6.125280 6.042072 3.248908 5.009424 2.159409 4.585858 5.698433 7.315387 6.397146 7.959417 7.194679 7.220836 8.561601 2.194977 8.382545 3.173307 6.822159 8.579304 9.161879 1.079094 6.607099 5.650709 8.034193 7.329136 7.451443 8.917057 6.931770 9.261797 2.754720 9.058334 9.035176 7.611524 4.186236 9.288862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2677156 0.1680424 0.1113007 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= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.79D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21578650404 -1580.21578650 1 1.574853250676e+03 -7.939016637147e+03 2.672319522485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.9343 315.14 0.3001 0.000 89 90 0.67784 -1580.07120352 2 Singlet-A 4.2169 294.02 0.0291 0.000 88 90 0.69200 89 90 -0.10506 3 Singlet-A 4.6222 268.24 0.0227 0.000 85 90 0.17509 85 92 0.12534 86 90 0.18138 87 90 0.12668 88 91 0.11729 89 91 0.61506 4 Singlet-A 4.7748 259.66 0.0081 0.000 87 90 0.68453 89 91 -0.10908 5 Singlet-A 5.0699 244.55 0.1303 0.000 85 90 0.29365 86 90 -0.31794 88 91 0.51192 89 92 0.14693 6 Singlet-A 5.0936 243.41 0.2915 0.000 84 90 0.14062 85 90 -0.26016 86 90 0.35976 88 91 0.45011 89 91 -0.13957 89 92 -0.19252 7 Singlet-A 5.2595 235.74 0.1020 0.000 84 90 0.58911 85 90 0.10230 89 92 0.32559 8 Singlet-A 5.3279 232.71 0.0877 0.000 84 90 -0.21156 85 90 0.38905 85 92 -0.10069 86 90 0.44422 89 91 -0.20035 89 92 0.15144 9 Singlet-A 5.4872 225.95 0.0576 0.000 83 90 0.17520 84 90 -0.18228 85 90 -0.33220 85 91 -0.12607 86 91 -0.13586 88 92 0.19341 89 92 0.46290 10 Singlet-A 5.5487 223.45 0.0508 0.000 88 92 0.66218 89 92 -0.19633 PT33024.800S Tue Dec 14 01:40:55 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Electronic spectrum triflumizole_E CONF175 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157865 RMSD=4.303e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6457214067 2.158716154 0.3406139119 0 -3.0775896599 -2.6739674522 -0.6809493864 0 -1.0093738463 -2.4847703047 -1.3121262568 0 -1.4786021281 -2.9997708752 0.7474843451 0 2.3732049293 1.6986826484 -0.4636074888 0 2.7234262592 -1.2462871024 0.198220165 0 0.4955831212 -0.8309495212 0.5232332769 0 4.8643856069 -1.8469108588 0.2516514422 0 1.5643152481 -0.4985677861 -0.0812458357 0 1.7192450643 0.6117342888 -1.0990782301 0 2.4960912044 2.846712328 -1.3178397368 0 -0.6922856918 -0.1019537746 0.420616136 0 3.1026621442 3.9849738149 -0.516813906 0 -1.8895766779 -0.7551462594 0.0674575914 0 -0.7503520981 1.2552150768 0.7676329547 0 -3.097107818 -0.061572277 0.0349577502 0 2.7991132213 -2.3796762076 1.0047392792 0 2.2272050514 4.4342001427 0.6552525494 0 4.0122826924 -0.9762907515 -0.2216137929 0 -1.8653731026 -2.2158524116 -0.2908313914 0 -1.9530534781 1.9502784199 0.7471975933 0 -3.1158264674 1.2846740006 0.3761410003 0 4.1132733529 -2.7314715283 1.0167529734 0 0.7276045213 0.904102688 -1.4584068286 0 2.2916757133 0.2508279912 -1.9634981586 0 1.5005421558 3.1243602088 -1.6929985558 0 3.1267260559 2.5903839324 -2.1799888066 0 4.090229953 3.6766554294 -0.1560423161 0 3.2644089172 4.8204806612 -1.2069638404 0 0.160930319 1.7610996621 1.0619834591 0 -4.0099881005 -0.5660283204 -0.2498631358 0 1.9238920175 -2.8063527465 1.4619721645 0 2.677475264 5.284340053 1.1758764103 0 1.2344264913 4.7411288187 0.3084256085 0 2.0956776951 3.6293948925 1.3831649231 0 4.2508478234 -0.1269054109 -0.8401696121 0 -1.9803588627 2.9986543931 1.0170312236 0 4.570767833 -3.5670985853 1.5235754866 Gaussian 16 14-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=n-Octanol) 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/octanol/CONF17 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF175 octanol 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 2111.6701724828 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 -0.0398436657 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182418 0.000000 6.125075 2.170644 0.000000 6.066809 2.168717 2.174258 0.000000 7.079811 6.991314 5.446384 6.195049 0.000000 8.119031 6.038460 4.212931 4.586223 3.038670 0.000000 5.950165 4.196943 2.892847 2.941340 3.301266 2.289416 0.000000 10.319646 8.039200 6.111736 6.465944 4.391903 2.224255 4.493592 0.000000 6.767842 5.161326 3.476197 4.025190 2.372428 1.407382 1.272030 3.580407 0.000000 6.706613 5.829262 4.132686 5.165171 1.418782 2.478630 2.492103 4.214418 1.514185 0.000000 7.364054 7.870797 6.380676 7.365128 1.436240 4.370671 4.573487 5.486549 3.686227 2.376231 0.000000 4.554853 3.676734 2.963234 3.020344 3.663520 3.609162 1.397497 5.826665 2.345510 2.938418 4.677885 0.000000 8.006738 9.086471 7.707071 8.448260 2.400430 5.293504 5.574197 6.140447 4.760082 3.692102 1.518292 5.655385 0.000000 4.020142 2.377680 2.381094 2.381108 4.947182 4.640917 2.429499 6.844113 3.466600 4.031472 5.841791 1.408860 6.908875 0.000000 4.021512 4.790919 4.287188 4.316904 3.386624 4.318435 2.442165 6.435426 3.025563 3.161896 4.173902 1.402034 4.893578 2.414463 0.000000 2.724208 2.708784 3.470613 3.429324 5.768135 5.942123 3.706451 8.162093 4.683304 4.993659 6.447640 2.435884 7.424024 1.392922 2.788907 0.000000 8.744348 6.120767 4.459090 4.330075 4.355508 1.393116 2.817207 2.261931 2.498531 3.813227 5.727245 4.209404 6.551033 5.049892 5.085996 6.409329 0.000000 7.246650 8.969522 7.887850 8.306951 2.959091 5.720406 5.544163 6.824219 5.031307 4.236383 2.546667 5.399553 1.530349 6.650016 4.357112 6.996073 6.846761 0.000000 9.225259 7.304751 5.355536 5.931563 3.146525 1.382139 3.597652 1.306920 2.498093 2.924002 4.256278 4.828031 5.052593 5.913071 5.351721 7.172585 2.223783 5.764443 0.000000 5.221677 1.353340 1.359446 1.357284 5.772260 4.715539 2.855656 6.761661 3.841322 4.636593 6.760671 2.520091 7.948754 1.504201 3.796305 2.502845 4.843839 7.865588 6.007341 0.000000 2.731157 4.968685 4.980061 4.972735 4.499540 5.691122 3.712305 7.819315 4.365209 4.322755 4.986267 2.430606 5.594459 2.790233 1.389252 2.421506 6.434122 4.863423 6.714807 4.294396 0.000000 1.762325 4.097529 4.636389 4.601616 5.568307 6.366655 4.188052 8.573570 5.029203 5.099709 6.066560 2.792537 6.838025 2.399967 2.397833 1.388933 6.986352 6.208495 7.501947 3.776529 1.390235 0.000000 10.054406 7.388776 5.632589 5.604780 4.984533 2.192588 4.116215 1.389963 3.562113 4.624407 6.259532 5.510276 6.963031 6.390714 6.293694 7.751250 1.360486 7.418543 2.150444 6.141649 7.667579 8.294558 0.000000 5.803720 5.280770 3.810899 4.997353 2.080621 3.369257 2.644076 5.254078 2.136385 1.094508 2.630786 2.561048 4.002407 3.454129 2.694975 4.217949 4.597982 4.379263 3.981789 4.221479 3.625617 4.275788 5.550367 0.000000 7.554896 6.247269 4.336440 5.668405 2.086289 2.664730 3.252695 3.990768 2.152562 1.097794 2.682774 3.835685 4.085883 4.756011 4.209727 5.755902 3.998435 4.935850 2.738699 5.115015 5.315424 5.981959 4.592845 1.768673 0.000000 6.545579 7.456818 6.156873 7.234379 2.074970 4.916779 4.643932 6.309568 3.965781 2.591112 1.099523 4.436774 2.165838 5.444509 3.822949 5.854433 6.265660 2.785319 5.028832 6.466323 4.388661 5.382996 6.961313 2.362628 2.992699 0.000000 8.182342 8.273696 6.604370 7.812105 2.075787 4.531950 5.092725 5.349946 4.048144 2.657899 1.098502 5.347586 2.170625 6.434818 5.050038 7.118635 5.911964 3.499627 4.164206 7.182609 5.897653 6.870818 6.286062 3.019935 2.493531 1.779540 0.000000 8.880746 9.590807 8.081192 8.740876 2.637261 5.121427 5.805291 5.592434 4.880402 3.988061 2.140060 6.122326 1.095676 7.446402 5.490700 8.103620 6.300282 2.168625 4.654061 8.379083 6.349606 7.611310 6.514604 4.548676 4.270596 3.061658 2.490920 0.000000 8.488236 9.831805 8.464217 9.352666 3.330532 6.250830 6.526763 7.010107 5.696476 4.484720 2.120935 6.521872 1.095692 7.699048 5.720879 8.114537 7.546548 2.166300 5.927292 8.755795 6.267274 7.464285 7.918173 4.672967 4.732893 2.494851 2.437020 1.759191 0.000000 4.876718 5.761566 5.003341 5.045083 2.688026 4.044360 2.668513 5.983049 2.895265 2.901650 3.506435 2.147160 4.011484 3.394872 1.083050 3.871915 4.910123 3.402997 4.896309 4.663921 2.145648 3.381493 5.983833 2.721751 3.996816 3.353053 4.471470 4.537878 4.913198 0.000000 2.859555 2.344911 3.716673 3.650441 6.776412 6.782507 4.579087 8.980350 5.577261 5.910364 7.424045 3.416439 8.448235 2.152348 3.870071 1.081180 7.157318 8.045129 8.032804 2.706099 3.399546 2.148605 8.501814 5.105551 6.581395 6.787308 8.038720 9.144545 9.102053 4.953083 0.000000 8.310787 5.442835 4.050072 3.482078 4.919866 2.161048 2.612186 3.321432 2.799409 4.276000 6.325497 3.904175 7.171277 4.549139 4.912232 5.897510 1.075698 7.291667 3.247301 4.216579 6.177957 6.581359 2.235446 4.871057 4.606025 6.731004 6.620835 7.024271 8.190775 4.912194 6.569655 0.000000 8.006023 9.995160 8.952211 9.278092 3.954419 6.603561 6.525593 7.516083 6.021753 5.284588 3.491926 6.398271 2.175853 7.652578 5.305706 7.951496 7.666892 1.093860 6.552113 8.890534 5.722021 7.085143 8.144941 5.470642 5.944809 3.779038 4.326784 2.520820 2.497516 4.331188 8.998984 8.130747 0.000000 6.422307 8.634582 7.737858 8.214306 3.339061 6.170771 5.624952 7.522107 5.264512 4.389535 2.797383 5.213469 2.177865 6.326650 4.037550 6.473246 7.323862 1.095492 6.378582 7.639860 4.259272 5.556651 8.039231 4.254566 5.142199 2.586592 3.794563 3.082928 2.534468 3.255890 7.482078 7.666193 1.769163 0.000000 6.978271 8.411637 7.368104 7.558135 2.686120 5.056722 4.816062 6.239871 4.412133 3.925495 2.840484 4.756280 2.179535 6.069394 3.757059 6.511983 6.061927 1.093100 5.240327 7.256659 4.429008 5.802723 6.683231 4.168138 4.759547 3.173646 3.852099 2.519847 3.081134 2.708677 7.586008 6.438522 1.766437 1.769963 0.000000 9.261061 7.760082 5.783788 6.603075 2.645773 2.159696 4.056668 2.127656 2.816302 2.649837 3.485648 5.101448 4.281406 6.238853 5.432061 7.400174 3.253644 5.209136 1.077488 6.486419 6.732222 7.598675 3.201695 3.722692 2.289739 4.343066 3.231474 3.867933 5.058085 4.889803 8.293534 4.230132 5.985108 5.840875 4.868035 0.000000 2.875273 6.022100 6.036202 6.025406 4.778675 6.388707 4.586937 8.421154 5.099166 4.884913 5.051071 3.410075 5.400242 3.873106 2.148185 3.402438 7.195133 4.460411 7.296998 5.377249 1.082889 2.153545 8.364610 4.224690 5.889345 4.413245 6.039035 6.219955 5.981036 2.473597 4.293178 7.009940 5.190858 3.724672 4.140768 7.214309 0.000000 10.914579 8.009681 6.352214 6.125280 6.042072 3.248908 5.009424 2.159409 4.585858 5.698433 7.315387 6.397146 7.959417 7.194679 7.220836 8.561601 2.194977 8.382545 3.173307 6.822159 8.579304 9.161879 1.079094 6.607099 5.650709 8.034193 7.329136 7.451443 8.917057 6.931770 9.261797 2.754720 9.058334 9.035176 7.611524 4.186236 9.288862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2677156 0.1680424 0.1113007 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= 1.09D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.63D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21999478753 -1580.25789410057 -0.037899313041 -1580.29596043173 -0.038066331156 -1580.29651490234 -0.000554470615 -1580.29655817388 -0.000043271534 -1580.29656159383 -0.000003419951 -1580.29656269585 -0.000001102022 -1580.29656273634 -0.000000040487 -1580.29656274486 -0.000000008517 -1580.29656274517 -0.000000000316 -1580.29656274485 0.000000000318 -1580.29656274508 -0.000000000231 -1580.29656275 12 1.574467559336e+03 -7.939193367021e+03 2.672801167458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT32445.300S Tue Dec 14 02:15:05 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Single Point triflumizole_E CONF175 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2965627 RMSD=3.009e-09 Dipole=-0.2027822,2.1733028,-0.8915396 Quadrupole=-15.5462921,7.092269,8.4540232,8.4841312,-4.0418718,-4.4875471 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6457214067 2.158716154 0.3406139119 0 -3.0775896599 -2.6739674522 -0.6809493864 0 -1.0093738463 -2.4847703047 -1.3121262568 0 -1.4786021281 -2.9997708752 0.7474843451 0 2.3732049293 1.6986826484 -0.4636074888 0 2.7234262592 -1.2462871024 0.198220165 0 0.4955831212 -0.8309495212 0.5232332769 0 4.8643856069 -1.8469108588 0.2516514422 0 1.5643152481 -0.4985677861 -0.0812458357 0 1.7192450643 0.6117342888 -1.0990782301 0 2.4960912044 2.846712328 -1.3178397368 0 -0.6922856918 -0.1019537746 0.420616136 0 3.1026621442 3.9849738149 -0.516813906 0 -1.8895766779 -0.7551462594 0.0674575914 0 -0.7503520981 1.2552150768 0.7676329547 0 -3.097107818 -0.061572277 0.0349577502 0 2.7991132213 -2.3796762076 1.0047392792 0 2.2272050514 4.4342001427 0.6552525494 0 4.0122826924 -0.9762907515 -0.2216137929 0 -1.8653731026 -2.2158524116 -0.2908313914 0 -1.9530534781 1.9502784199 0.7471975933 0 -3.1158264674 1.2846740006 0.3761410003 0 4.1132733529 -2.7314715283 1.0167529734 0 0.7276045213 0.904102688 -1.4584068286 0 2.2916757133 0.2508279912 -1.9634981586 0 1.5005421558 3.1243602088 -1.6929985558 0 3.1267260559 2.5903839324 -2.1799888066 0 4.090229953 3.6766554294 -0.1560423161 0 3.2644089172 4.8204806612 -1.2069638404 0 0.160930319 1.7610996621 1.0619834591 0 -4.0099881005 -0.5660283204 -0.2498631358 0 1.9238920175 -2.8063527465 1.4619721645 0 2.677475264 5.284340053 1.1758764103 0 1.2344264913 4.7411288187 0.3084256085 0 2.0956776951 3.6293948925 1.3831649231 0 4.2508478234 -0.1269054109 -0.8401696121 0 -1.9803588627 2.9986543931 1.0170312236 0 4.570767833 -3.5670985853 1.5235754866