Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization tetraconazole CONF314 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614517/Gau-7484.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614517/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF314/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF314 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7342 1.7278 1.3602 1.3556 1.3518 1.351 1.4331 1.3311 1.3353 1.4442 1.3321 1.3083 1.3112 1.345 1.5316 1.5206 1.5103 1.0908 1.0884 1.0897 1.092 1.0911 1.3944 1.3955 1.3872 1.3837 1.0807 1.5276 1.3823 1.0806 1.3839 1.0806 1.0785 1.0904 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.6014 121.7069 109.7589 128.4445 102.2233 101.8921 113.4843 109.9582 106.9175 112.968 104.3552 108.7341 111.8265 106.8544 109.0946 112.4424 109.3109 107.1479 108.6185 111.4565 109.3824 109.7733 109.9242 107.6765 122.5414 120.892 116.5627 120.9576 116.5846 122.4575 122.3731 120.0171 117.6098 105.2261 112.1244 108.1493 112.4047 108.6995 110.0235 118.7387 120.4417 120.8194 118.9222 120.092 120.9856 110.5781 122.9575 126.4452 119.211 119.8454 120.9434 107.8262 108.5686 109.6936 108.686 109.6863 112.2692 115.5426 121.3685 123.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 151.9051 30.8423 -88.1131 -63.4761 54.8351 176.1229 177.4638 0.6321 -56.7384 179.8241 64.3004 119.4536 -3.9839 -119.5077 -0.756 -179.253 -177.3141 4.1889 -0.3305 179.767 0.5057 178.938 -0.0998 179.8008 -54.5635 65.6582 -175.4767 177.8163 -61.962 56.9031 59.9372 -179.8411 -60.976 -61.0432 61.0498 179.3126 64.9967 -172.9104 -54.6475 -177.0639 -54.971 63.2919 -124.2899 54.9737 107.8039 -72.9326 -7.5419 171.7217 -1.0262 178.7885 179.6803 -0.505 -179.1201 0.8635 0.1858 -179.8305 -179.7885 0.3269 0.3892 -179.4954 0.2382 -179.9278 -179.7459 0.0881 -68.5296 174.4359 52.9174 177.7211 60.6867 -60.8318 54.2425 -62.792 175.6895 -179.7706 0.0633 0.1135 179.9474 179.4662 -0.3667 -0.3663 179.8008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 588 A 950 611 2348.5579783108 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.47D-07 NBFU= 586 Berny optimization. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00268 0.00400 0.00481 0.00643 0.00955 0.01546 0.01653 0.02089 0.02221 0.02233 0.02267 0.02292 0.02304 0.02305 0.02322 0.02575 0.02653 0.02697 0.03887 0.04571 0.05089 0.05233 0.05362 0.05484 0.05819 0.05954 0.06381 0.06781 0.08207 0.08603 0.08863 0.09639 0.11074 0.12844 0.13907 0.15633 0.15950 0.15975 0.16010 0.16023 0.16061 0.16229 0.17737 0.18468 0.21144 0.21897 0.22292 0.22575 0.23182 0.23374 0.24066 0.24394 0.24544 0.24713 0.25000 0.25259 0.25718 0.26469 0.26898 0.27717 0.28876 0.30373 0.31485 0.31966 0.32400 0.33559 0.34626 0.34656 0.34765 0.34856 0.34918 0.35061 0.35923 0.35930 0.35949 0.36139 0.36163 0.37221 0.39638 0.43193 0.44362 0.47351 0.47793 0.48113 0.48417 0.49239 0.50089 0.53765 0.54244 0.54665 0.55183 0.57321 0.58761 0.60888 0.65565 -1.25341070e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34232 3.33104 2.60600 2.60533 2.58067 2.57948 2.76315 2.51795 2.57195 2.75551 2.53809 2.49835 2.50894 2.57337 2.91227 2.88473 2.86922 2.06100 2.05546 2.05923 2.06018 2.05948 2.64850 2.64800 2.63078 2.62828 2.04413 2.90803 2.62333 2.04338 2.62441 2.04472 2.03782 2.05930 2.03875 2.05093 2.12974 1.91213 2.23536 1.79040 1.79049 1.96018 1.95428 1.86371 1.94818 1.83245 1.89784 1.94597 1.85205 1.89579 1.95644 1.91658 1.89470 1.87540 1.90065 1.89745 1.93570 1.94009 1.91341 2.13179 2.11756 2.03300 2.10924 2.03141 2.14250 2.13575 2.08740 2.05999 1.82980 1.96616 1.87821 1.96271 1.88589 1.93535 2.06385 2.10610 2.11323 2.07148 2.10336 2.10834 1.92685 2.14125 2.21505 2.07575 2.08774 2.11969 1.87823 1.89902 1.91682 1.90318 1.91688 1.94827 2.00475 2.12487 2.15355 2.93636 0.83845 -1.24548 -1.02607 1.03717 -3.13230 3.04809 0.01479 -1.19716 2.95121 0.91708 1.81469 -0.32012 -2.35425 -0.01735 3.13235 -3.04228 0.10742 -0.00788 3.12783 0.01157 -3.13856 -0.00202 -3.13762 -0.96572 1.10782 -3.06780 3.10934 -1.10030 1.00725 1.03390 3.10745 -1.06818 -1.01933 1.05620 -3.09347 1.19208 -3.01558 -0.88206 -3.03793 -0.96240 1.17111 -2.44587 0.74141 1.62270 -1.47321 -0.39071 2.79657 0.01775 -3.11347 3.11575 -0.01547 3.11219 -0.01905 0.01381 -3.11742 -3.12427 0.01518 0.00738 -3.13635 -0.00421 3.14121 3.12718 -0.01058 -1.13283 3.10636 0.98532 -3.10005 1.13915 -0.98189 1.02472 -1.01928 -3.14031 -3.14115 0.00315 0.00259 -3.13629 3.13965 -0.00468 -0.00579 3.13307 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 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 0.00003 -0.00003 -0.00010 -0.00002 0.00002 0.00004 -0.00034 0.00014 -0.00000 0.00005 0.00011 0.00009 0.00005 0.00007 0.00020 0.00005 -0.00006 -0.00007 0.00000 -0.00003 0.00005 0.00001 -0.00004 0.00008 0.00005 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00003 -0.00057 0.00018 0.00050 -0.00031 0.00018 0.00016 0.00011 -0.00007 -0.00031 -0.00001 0.00013 0.00041 0.00009 0.00022 -0.00042 -0.00021 -0.00005 0.00042 -0.00042 0.00002 0.00019 -0.00009 -0.00010 0.00006 -0.00022 0.00016 0.00009 -0.00011 0.00005 0.00004 -0.00001 -0.00005 0.00011 -0.00006 -0.00005 -0.00004 0.00004 0.00001 -0.00003 -0.00002 0.00005 -0.00000 0.00005 -0.00004 0.00001 -0.00004 0.00003 -0.00006 -0.00001 0.00007 -0.00004 0.00001 0.00003 0.00177 0.00199 0.00188 0.00007 0.00013 0.00011 -0.00016 0.00004 -0.00067 -0.00045 -0.00062 -0.00090 -0.00069 -0.00086 -0.00023 -0.00012 -0.00002 0.00009 0.00016 -0.00013 0.00030 0.00019 -0.00029 0.00001 0.00070 0.00075 0.00069 0.00047 0.00051 0.00046 0.00046 0.00050 0.00045 0.00067 0.00079 0.00028 0.00033 0.00045 -0.00006 0.00062 0.00074 0.00023 0.00512 0.00469 0.00513 0.00471 0.00511 0.00469 -0.00001 -0.00012 0.00039 0.00027 0.00020 0.00006 -0.00022 -0.00036 -0.00026 -0.00018 -0.00015 -0.00007 0.00005 0.00004 0.00018 0.00017 0.00037 0.00042 0.00042 0.00025 0.00030 0.00030 0.00024 0.00028 0.00029 0.00001 -0.00004 -0.00007 -0.00011 0.00004 0.00009 0.00005 0.00010 -0.00002 0.00004 0.00009 0.00002 -0.00002 -0.00004 0.00034 -0.00014 0.00000 -0.00005 -0.00012 -0.00010 -0.00005 -0.00008 -0.00021 -0.00004 0.00006 0.00008 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00007 -0.00005 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00007 -0.00002 0.00002 -0.00000 0.00001 0.00008 0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00005 0.00059 -0.00019 -0.00048 0.00030 -0.00019 -0.00018 -0.00011 0.00008 0.00031 0.00002 -0.00013 -0.00041 -0.00009 -0.00021 0.00042 0.00021 0.00006 -0.00043 0.00044 -0.00002 -0.00020 0.00009 0.00011 -0.00006 0.00022 -0.00016 -0.00008 0.00011 -0.00004 -0.00005 0.00001 0.00005 -0.00012 0.00007 0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00006 0.00001 -0.00007 0.00004 -0.00001 -0.00003 -0.00186 -0.00208 -0.00197 -0.00006 -0.00013 -0.00012 0.00018 -0.00004 0.00069 0.00049 0.00066 0.00096 0.00075 0.00092 0.00022 0.00011 -0.00002 -0.00013 -0.00014 0.00014 -0.00029 -0.00017 0.00027 -0.00001 -0.00068 -0.00073 -0.00067 -0.00046 -0.00052 -0.00046 -0.00045 -0.00051 -0.00045 -0.00072 -0.00083 -0.00032 -0.00036 -0.00047 0.00004 -0.00064 -0.00076 -0.00025 -0.00503 -0.00460 -0.00504 -0.00461 -0.00502 -0.00460 -0.00000 0.00011 -0.00040 -0.00028 -0.00019 -0.00004 0.00023 0.00038 0.00026 0.00020 0.00015 0.00008 -0.00005 -0.00004 -0.00019 -0.00018 -0.00038 -0.00043 -0.00044 -0.00027 -0.00032 -0.00032 -0.00025 -0.00030 -0.00030 -0.00001 0.00005 0.00006 0.00011 -0.00004 -0.00010 -0.00005 -0.00010 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00003 0.00004 0.00003 0.00005 0.00007 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.34232 3.33105 2.60599 2.60533 2.58068 2.57948 2.76315 2.51795 2.57195 2.75551 2.53808 2.49835 2.50894 2.57337 2.91226 2.88474 2.86922 2.06100 2.05546 2.05923 2.06018 2.05948 2.64850 2.64801 2.63078 2.62828 2.04413 2.90802 2.62333 2.04338 2.62441 2.04472 2.03782 2.05929 2.03875 2.05094 2.12974 1.91212 2.23537 1.79041 1.79049 1.96016 1.95430 1.86370 1.94819 1.83245 1.89784 1.94595 1.85205 1.89580 1.95644 1.91658 1.89470 1.87540 1.90065 1.89745 1.93570 1.94009 1.91342 2.13178 2.11757 2.03299 2.10922 2.03141 2.14251 2.13575 2.08740 2.05999 1.82981 1.96615 1.87822 1.96271 1.88588 1.93535 2.06385 2.10610 2.11323 2.07148 2.10336 2.10834 1.92686 2.14125 2.21504 2.07575 2.08773 2.11970 1.87823 1.89902 1.91681 1.90318 1.91688 1.94826 2.00475 2.12487 2.15355 2.93627 0.83837 -1.24557 -1.02607 1.03718 -3.13230 3.04811 0.01479 -1.19713 2.95125 0.91711 1.81475 -0.32006 -2.35420 -0.01736 3.13234 -3.04231 0.10739 -0.00787 3.12783 0.01159 -3.13854 -0.00204 -3.13763 -0.96570 1.10784 -3.06778 3.10934 -1.10031 1.00726 1.03391 3.10744 -1.06818 -1.01937 1.05615 -3.09351 1.19206 -3.01560 -0.88208 -3.03795 -0.96243 1.17109 -2.44578 0.74150 1.62279 -1.47312 -0.39062 2.79666 0.01774 -3.11348 3.11573 -0.01548 3.11220 -0.01903 0.01382 -3.11740 -3.12427 0.01519 0.00738 -3.13634 -0.00421 3.14121 3.12717 -0.01059 -1.13284 3.10634 0.98531 -3.10006 1.13912 -0.98191 1.02471 -1.01929 -3.14032 -3.14115 0.00316 0.00258 -3.13629 3.13965 -0.00469 -0.00579 3.13307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000369 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.142852e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7687 1.7627 1.379 1.3787 1.3656 1.365 1.4622 1.3324 1.361 1.4582 1.3431 1.3221 1.3277 1.3618 1.5411 1.5265 1.5183 1.0906 1.0877 1.0897 1.0902 1.0898 1.4015 1.4013 1.3921 1.3908 1.0817 1.5389 1.3882 1.0813 1.3888 1.082 1.0784 1.0897 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5098 122.0249 109.5569 128.0768 102.5825 102.5875 112.3101 111.9719 106.7825 111.6224 104.9919 108.7382 111.4957 106.1148 108.621 112.0956 109.8117 108.5582 107.4525 108.8994 108.7159 110.9076 111.1588 109.6305 122.1423 121.3273 116.4821 120.8504 116.391 122.7561 122.3695 119.5994 118.0286 104.8399 112.6524 107.6137 112.4552 108.0536 110.8873 118.2501 120.6706 121.0792 118.6869 120.5137 120.799 110.4005 122.6847 126.913 118.9319 119.6186 121.4493 107.6145 108.8058 109.8255 109.0439 109.8291 111.6274 114.8639 121.7459 123.3893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 168.241 48.0399 -71.3607 -58.7895 59.4254 -179.4676 174.6429 0.8473 -68.5923 169.0917 52.5447 103.9743 -18.3417 -134.8888 -0.9942 179.4705 -174.3098 6.1549 -0.4514 179.2112 0.663 -179.8262 -0.1159 -179.7723 -55.3318 63.4737 -175.7721 178.1518 -63.0428 57.7114 59.2381 178.0436 -61.2022 -58.4034 60.5156 -177.2429 68.3012 -172.7799 -50.5384 -174.0606 -55.1417 67.0998 -140.1379 42.4798 92.9736 -84.4087 -22.3861 160.2316 1.0172 -178.3886 178.5191 -0.8866 178.3152 -1.0913 0.7913 -178.6152 -179.0077 0.8698 0.4228 -179.6998 -0.2411 179.9783 179.1743 -0.6063 -64.9066 177.9812 56.4548 -177.6196 65.2682 -56.2582 58.712 -58.4002 -179.9266 -179.9749 0.1805 0.1482 -179.6964 179.8885 -0.268 -0.3316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410394793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.335449 0.000000 6.839070 8.911511 0.000000 6.520982 8.398035 2.157849 0.000000 7.469693 7.697657 2.787963 3.507600 0.000000 7.286883 7.255613 3.505049 2.722782 2.184181 0.000000 5.084301 6.723375 2.232915 2.232695 2.675723 2.752503 0.000000 5.096656 8.122818 3.581966 4.991297 4.821460 6.004998 3.459497 0.000000 4.962485 8.788166 4.361349 5.575700 6.022264 7.003169 4.335306 1.335312 0.000000 7.024287 10.243421 3.715435 5.546454 5.571488 6.943990 4.745740 2.172914 2.244620 0.000000 3.106344 6.038242 3.951119 4.268269 4.639814 5.010550 2.399455 2.465023 2.985647 4.462094 0.000000 4.246983 6.696258 3.913864 4.934257 4.424426 5.443271 2.944561 1.444234 2.428171 3.577902 1.531578 0.000000 3.998720 6.789701 2.871805 2.802867 4.054368 4.070965 1.433110 2.954170 3.451177 4.416409 1.520568 2.552246 0.000000 2.727566 4.528202 4.973893 4.937661 4.919268 5.013511 2.962009 3.780717 4.382590 5.867388 1.510299 2.491153 2.526936 0.000000 1.734223 3.973561 6.225477 5.938755 6.251199 6.096000 4.192090 4.829297 5.155508 6.929537 2.547716 3.620304 3.534360 1.394371 0.000000 3.994173 3.978490 5.062308 5.059896 4.226721 4.378993 2.996345 4.390658 5.283068 6.398137 2.528384 3.014587 3.219198 1.395524 2.373197 0.000000 6.291747 7.881424 1.360229 1.355571 2.340029 2.341163 1.331113 4.088912 4.928984 4.793452 3.604825 3.949828 2.389617 4.292236 5.496894 4.238775 0.000000 2.661801 2.688352 7.301446 6.869553 6.904566 6.589906 5.148773 6.074447 6.485605 8.208433 3.831584 4.762882 4.732040 2.438209 1.387229 2.764019 6.434394 0.000000 4.494031 2.698272 6.318878 6.107668 5.110102 5.012047 4.212067 5.724676 6.586688 7.756007 3.814850 4.311926 4.492609 2.435152 2.761055 1.383708 5.377071 2.406928 0.000000 6.376767 9.089852 3.122064 4.971043 4.501482 5.971882 3.772195 1.332080 2.181777 1.311215 3.555997 2.500513 3.639611 4.838345 6.010209 5.209486 3.996148 7.213715 6.549376 0.000000 3.953587 1.727820 7.325658 6.929212 6.401575 6.101643 5.140686 6.436604 7.090482 8.555252 4.310504 5.026792 5.107449 2.800413 2.383085 2.383732 6.367975 1.382287 1.383940 7.429104 0.000000 7.364184 7.964064 2.340533 2.344939 1.351757 1.351020 2.344724 5.142509 6.169460 5.797947 4.688182 4.842983 3.707454 5.051608 6.294347 4.567959 1.527551 7.005283 5.476393 4.887118 6.637206 0.000000 6.209832 10.005254 4.362374 5.837728 6.334747 7.455048 4.960030 2.057784 1.308304 1.345042 4.107734 3.450645 4.243535 5.559544 6.413074 6.354600 5.240540 7.748994 7.697536 2.062836 8.299482 6.450925 0.000000 2.510395 6.478727 4.611716 4.858497 5.665912 5.955149 3.299092 2.679115 2.678512 4.561535 1.090846 2.123209 2.079560 2.128198 2.618594 3.404627 4.396192 4.002032 4.559488 3.909079 4.781180 5.623916 3.889756 0.000000 5.028904 6.597959 3.646965 4.800820 3.562171 4.838916 2.716909 2.045004 3.286625 3.857682 2.191620 1.088432 2.884168 2.783727 4.080638 2.774355 3.624288 5.038723 4.036343 2.589059 5.003873 4.208239 4.084514 3.054353 0.000000 4.113505 6.491765 4.991979 5.989494 5.294435 6.350485 3.942733 2.074348 2.756609 4.153572 2.153374 1.089703 3.478715 2.697091 3.549209 3.246027 5.012444 4.583466 4.349391 3.180953 4.901516 5.827944 3.870729 2.446759 1.752580 0.000000 4.557617 7.842625 2.542447 2.839512 4.444014 4.653871 2.095508 2.639181 2.888208 3.660040 2.151286 2.807731 1.091993 3.460174 4.402086 4.222992 2.559898 5.681815 5.537079 3.153638 6.143917 4.041156 3.445579 2.365086 3.260984 3.768744 0.000000 3.699591 6.615959 3.601801 2.837260 4.725526 4.232604 2.069354 3.953716 4.249380 5.367180 2.152542 3.488677 1.091115 2.737568 3.396809 3.522652 2.887288 4.513027 4.603562 4.691095 5.006369 4.156637 5.064735 2.423335 3.867686 4.289794 1.762542 0.000000 4.874118 4.812138 4.379599 4.638040 3.224661 3.722635 2.532086 4.099414 5.184133 5.926105 2.735464 2.846262 3.164812 2.150441 3.364125 1.080720 3.621713 3.844337 2.113926 4.672858 3.350629 3.750260 6.103236 3.774700 2.248393 3.280126 4.075539 3.695081 0.000000 2.780657 2.839031 8.261589 7.731183 7.967724 7.555577 6.123876 6.919094 7.187718 9.043185 4.694325 5.666282 5.587101 3.412192 2.147339 3.844582 7.396074 1.080587 3.388573 8.115126 2.146838 8.016312 8.472876 4.674158 6.035204 5.403985 6.483606 5.254138 4.924917 0.000000 5.574649 2.858032 6.662163 6.489744 5.006441 4.944608 4.675493 6.365122 7.348840 8.300496 4.668750 4.981421 5.220848 3.407487 3.841649 2.140538 5.694338 3.389469 1.080647 7.039768 2.150111 5.499184 8.387956 5.507803 4.496641 5.048214 6.254296 5.389438 2.426496 4.286683 0.000000 6.943872 9.026859 2.900599 4.898756 3.744032 5.477037 3.672188 2.121518 3.207901 2.136054 3.947748 2.826815 3.945330 5.035383 6.323462 5.114419 3.756362 7.415313 6.397753 1.078533 7.430858 4.331489 3.120470 4.534961 2.468746 3.539746 3.641816 5.025467 4.388847 8.387726 6.731219 0.000000 8.347632 9.010896 2.589740 2.654493 2.002400 2.001679 3.292808 5.826146 6.803369 6.124829 5.638198 5.723470 4.555251 6.108828 7.348851 5.656448 2.187412 8.081550 6.550788 5.366856 7.715597 1.090390 6.900813 6.520579 5.093301 6.735153 4.702746 4.978897 4.818099 9.082754 6.524133 4.760671 0.000000 6.700275 10.853603 5.180856 6.535876 7.336351 8.366507 5.870671 3.096569 2.084344 2.134696 4.950316 4.435889 5.037687 6.406303 7.132951 7.304128 6.093433 8.490849 8.634713 3.104913 9.148683 7.364790 1.078697 4.555851 5.138128 4.771041 4.154187 5.736523 7.117081 9.135650 9.371705 4.133766 7.755583 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707264 0.1453758 0.1100025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398089 0.000000 6.562592 8.957700 0.000000 5.907995 7.820356 2.185494 0.000000 7.586569 8.268723 2.774926 3.544857 0.000000 7.031773 7.008015 3.542548 2.789851 2.203716 0.000000 4.911405 6.734668 2.256660 2.253774 2.751761 2.753087 0.000000 5.259510 8.256608 3.983695 5.277206 4.730758 5.875245 3.415045 0.000000 5.248519 8.958311 4.842501 6.106956 6.009423 7.083248 4.473178 1.361018 0.000000 7.030078 10.348207 3.970012 5.859676 5.213248 6.781002 4.594677 2.193125 2.261915 0.000000 3.125071 6.088530 4.110298 4.264157 4.808647 4.948092 2.409814 2.479531 3.116490 4.418090 0.000000 4.453910 6.829876 4.275771 5.044385 4.506018 5.250437 2.897849 1.458152 2.466447 3.609242 1.541105 0.000000 3.771363 6.775947 2.835014 2.836839 4.123806 4.132745 1.462195 2.950255 3.645478 4.284070 1.526536 2.547836 0.000000 2.763115 4.570589 5.093274 4.712753 5.257811 4.891193 2.975818 3.824930 4.502964 5.865334 1.518325 2.535995 2.518684 0.000000 1.768678 4.009606 6.137870 5.428152 6.525699 5.862893 4.095016 4.940398 5.352426 6.947659 2.556141 3.758110 3.403809 1.401528 0.000000 4.036200 4.018324 5.366799 4.956185 4.787108 4.317460 3.135216 4.397520 5.337963 6.416962 2.545821 2.987312 3.317876 1.401262 2.383127 0.000000 5.957894 7.739172 1.379033 1.378681 2.363886 2.366879 1.332442 4.251060 5.259677 4.864465 3.649074 4.058296 2.390241 4.264586 5.279838 4.361638 0.000000 2.693552 2.720631 7.210125 6.250970 7.269881 6.315098 5.063582 6.199893 6.677965 8.255295 3.848291 4.908906 4.619089 2.452291 1.392149 2.780932 6.193130 0.000000 4.539354 2.730491 6.551401 5.834761 5.728605 4.883233 4.306569 5.766502 6.663704 7.803872 3.837163 4.333888 4.550852 2.446370 2.772042 1.390824 5.413986 2.422308 0.000000 6.376017 9.185190 3.367524 5.112537 4.153838 5.676386 3.522990 1.343097 2.209092 1.327673 3.469193 2.519072 3.427390 4.809486 6.012423 5.201343 3.971870 7.249856 6.578591 0.000000 3.989891 1.762709 7.369647 6.414670 6.903813 5.864646 5.128617 6.524650 7.223744 8.607867 4.325846 5.117193 5.068679 2.807895 2.386351 2.391124 6.230681 1.388207 1.388779 7.469122 0.000000 7.160936 7.979754 2.356725 2.363019 1.365633 1.364999 2.367616 5.175193 6.351900 5.717570 4.743599 4.877879 3.743462 5.104859 6.202570 4.777983 1.538865 6.911040 5.640653 4.731139 6.645768 0.000000 6.365815 10.156099 4.772459 6.370093 6.176461 7.496989 5.011862 2.093850 1.322072 1.361770 4.171884 3.498139 4.322506 5.637408 6.535420 6.411009 5.511770 7.882976 7.776045 2.098848 8.407101 6.563640 0.000000 2.584955 6.530455 4.716153 4.896471 5.787612 5.944584 3.320960 2.682446 2.805304 4.495639 1.090636 2.129579 2.093121 2.135116 2.653893 3.401757 4.440154 4.036181 4.567549 3.813317 4.797782 5.677721 3.933145 0.000000 5.198451 6.759231 4.049433 4.856323 3.657605 4.542124 2.621044 2.046890 3.309184 3.889375 2.195262 1.087705 2.852807 2.837905 4.208502 2.779954 3.710048 5.190410 4.094200 2.609993 5.119659 4.212551 4.123697 3.056213 0.000000 4.503399 6.686948 5.363905 6.068174 5.413578 6.120954 3.903748 2.080472 2.708962 4.221566 2.168133 1.089697 3.483266 2.763055 3.801863 3.165949 5.113950 4.843757 4.351198 3.265780 5.046966 5.862993 3.886231 2.462145 1.767769 0.000000 4.365026 7.840606 2.466552 3.076530 4.343112 4.727894 2.087875 2.634543 3.126407 3.483150 2.169481 2.809574 1.090199 3.465199 4.308078 4.307788 2.595988 5.596361 5.592443 2.887333 6.118561 4.042671 3.539486 2.398034 3.222676 3.780611 0.000000 3.340537 6.528983 3.358312 2.650525 4.792443 4.330884 2.085281 3.969032 4.491074 5.228423 2.172337 3.497892 1.089828 2.710935 3.182204 3.616441 2.752152 4.306200 4.637258 4.474849 4.905295 4.133626 5.173114 2.481642 3.834599 4.317927 1.781732 0.000000 4.911338 4.856086 4.904226 4.805646 3.928274 3.800551 2.810934 4.039347 5.168614 5.929838 2.748260 2.713371 3.358279 2.151972 3.372485 1.081707 3.963061 3.862324 2.125655 4.640857 3.362373 4.154883 6.118810 3.755073 2.132350 3.026093 4.234602 3.900858 0.000000 2.807271 2.866263 8.069195 6.988334 8.284872 7.231608 5.993780 7.070627 7.414273 9.096202 4.710442 5.843222 5.429464 3.427487 2.154779 3.862225 7.071006 1.081311 3.404396 8.160803 2.155490 7.848464 8.626894 4.717752 6.210104 5.730791 6.355702 4.979213 4.943617 0.000000 5.621211 2.877859 7.004178 6.318355 5.753476 4.882126 4.833044 6.391265 7.396253 8.363694 4.697894 4.975384 5.329069 3.422646 3.854045 2.152527 5.828307 3.403094 1.082021 7.084252 2.153674 5.771492 8.457708 5.514720 4.532037 4.985023 6.352856 5.483630 2.448646 4.299818 0.000000 6.847325 9.088787 2.956332 4.768268 3.195252 4.933388 3.209087 2.128628 3.235086 2.155315 3.783551 2.837015 3.568683 4.943806 6.250550 5.073232 3.489978 7.388022 6.402588 1.078369 7.429638 3.946745 3.156589 4.375663 2.495110 3.668891 3.201049 4.620985 4.343743 8.362226 6.772192 0.000000 8.033055 8.909459 2.615620 2.622138 2.015420 2.014918 3.306514 5.994625 7.110091 6.221888 5.705058 5.855223 4.566107 6.129674 7.173191 5.847299 2.189010 7.876479 6.666421 5.388882 7.631709 1.089732 7.165369 6.578277 5.219624 6.869191 4.713927 4.862900 5.241547 8.774962 6.765941 4.582008 0.000000 6.895478 11.013171 5.600397 7.181924 7.189680 8.497681 5.984196 3.134136 2.100653 2.152994 5.047798 4.486222 5.182892 6.507163 7.281734 7.374058 6.425941 8.644987 8.721982 3.140719 9.268589 7.532134 1.078859 4.639790 5.176629 4.770842 4.332550 5.930929 7.144507 9.313443 9.444889 4.170145 8.074807 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676646 0.1425641 0.1108751 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2327.3193294617 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408786798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2326.2024377092 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410428487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2326.3999124944 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411161479 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2326.0379645188 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410533403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2328.2921346865 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411252087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2328.4301892639 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410484209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2330.3894167190 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410529226 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2329.4960612702 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410157450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2329.8054201680 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410394142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.3952741761 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411033273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.0291124823 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410910480 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.0633043847 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410947279 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2330.8985105488 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410770852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.2272237307 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410890088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1819233622 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410835305 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1857024133 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410823146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1835586475 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410827974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.0255809617 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410794871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1684114632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410817371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.82D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.23896508060 -2061.40187009466 -0.162905014055 -2061.64853910376 -0.246669009101 -2061.66118370703 -0.012644603269 -2061.66911992865 -0.007936221621 -2061.66950174206 -0.000381813406 -2061.66954284515 -0.000041103092 -2061.66954487974 -0.000002034594 -2061.66954513181 -0.000000252069 -2061.66954517240 -0.000000040588 -2061.66954517425 -0.000000001850 -2061.66954517424 0.000000000010 -2061.66954517425 -0.000000000013 -2061.66954517444 -0.000000000188 -2061.66954517447 -0.000000000032 -2061.66954517 15 2.056135077978e+03 -9.563208276806e+03 3.096877958376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.57457465e-01 8.45120545e-01 -4.27899674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006446257 -0.007299357 -0.012124032 -0.004441590 0.015091130 0.001415806 0.000578416 -0.013428584 0.004479143 0.008343601 0.000716980 -0.013034800 -0.005115383 0.000004583 0.010777300 0.001438314 0.011749639 -0.003319586 0.000840640 0.008110440 0.007818337 0.000965931 0.010101897 0.006406582 -0.012665079 -0.000580854 -0.012600603 0.007479406 -0.013163209 0.003501099 -0.002357104 -0.000458236 -0.002485015 -0.002210638 0.006134939 0.004974454 -0.005796088 -0.006087821 -0.010854168 0.000882089 -0.001898668 0.000700482 0.002335736 0.003920392 0.005000686 0.003146636 -0.000470243 0.004192084 -0.005563147 0.003046963 0.001735268 -0.003288797 0.002312645 -0.003484626 0.002623229 0.001831977 0.003924286 0.007321135 0.008593398 0.012315445 0.002368079 -0.007550714 -0.000713223 0.006810940 -0.005504862 -0.000476181 -0.001653149 -0.016028972 -0.009146279 0.000446016 0.000123472 0.000833878 0.001804338 0.000183251 -0.000744362 -0.001580496 -0.000468883 -0.000637866 0.002439799 -0.000047936 0.003091340 0.001251131 0.001605326 0.000730922 0.000488404 -0.001689967 -0.000315837 -0.000394763 0.000354752 -0.000519909 0.000047579 0.001140419 0.000704164 0.000023452 0.001096925 -0.000908960 0.000024266 -0.000976799 -0.000986667 -0.000146647 -0.000464025 -0.000249160 0.016028972 0.005689483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67519621383 -2061.67532941316 -0.000133199328 -2061.67532913464 0.000000278523 -2061.67533159145 -0.000002456809 -2061.67533165239 -0.000000060936 -2061.67533166169 -0.000000009302 -2061.67533166405 -0.000000002359 -2061.67533166408 -0.000000000035 -2061.67533166427 -0.000000000194 -2061.67533166393 0.000000000341 -2061.67533166 10 2.055413257397e+03 -9.527746693812e+03 3.079521493053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143803.800S Wed Aug 25 10:48:38 2021 4.16696346e-01 7.68511416e-01 -3.88242721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6753317 6.822E-9 4.054E-6 7.5362927,-16.5677134,9.0314207,2.4925455,-0.1922798,4.1708219 C01 [X(C13H11Cl2F4N3O1)] 0.289759 0.7648339 0.496031 -0.000005785 -0.000002120 0.000004687 0.000003199 0.000004518 0.000003232 -0.000004003 0.000000741 -0.000005874 -0.000002199 -0.000000387 -0.000009632 0.000004721 -0.000001642 -0.000006028 0.000003529 -0.000000519 -0.000008907 -0.000000592 -0.000002060 -0.000006242 0.000001671 0.000000716 0.000000833 0.000003701 -0.000000093 0.000008420 -0.000004799 -0.000000002 0.000002510 -0.000005231 0.000002566 0.000004182 0.000001032 0.000001196 0.000004488 0.000001629 -0.000003209 0.000000774 -0.000001557 -0.000001494 -0.000001426 -0.000000182 0.000002504 0.000010020 0.000002973 0.000003574 0.000002450 0.000000650 -0.000006652 -0.000001025 -0.000002007 0.000002606 0.000001718 0.000004114 0.000002656 0.000001201 -0.000004939 0.000001355 -0.000003670 0.000003350 -0.000004538 0.000002941 0.000002202 -0.000004036 -0.000013720 -0.000001820 0.000002430 0.000004221 -0.000004219 0.000000262 0.000003690 0.000003004 0.000001189 0.000000777 0.000002277 0.000002774 0.000006033 -0.000004634 -0.000001201 -0.000000546 -0.000005422 -0.000001829 -0.000002228 0.000005103 0.000001825 -0.000000786 -0.000002946 0.000000879 0.000005448 0.000006622 0.000001643 0.000000017 0.000003299 -0.000000292 -0.000001820 0.000002190 -0.000003541 -0.000011250 -0.000004929 0.000000182 0.000005512 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization tetraconazole CONF314 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF314 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF314/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7687 1.7627 1.379 1.3787 1.3656 1.365 1.4622 1.3324 1.361 1.4582 1.3431 1.3221 1.3277 1.3618 1.5411 1.5265 1.5183 1.0906 1.0877 1.0897 1.0902 1.0898 1.4015 1.4013 1.3921 1.3908 1.0817 1.5389 1.3882 1.0813 1.3888 1.082 1.0784 1.0897 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5098 122.0249 109.5569 128.0768 102.5825 102.5875 112.3101 111.9719 106.7825 111.6224 104.9919 108.7382 111.4957 106.1148 108.621 112.0956 109.8117 108.5582 107.4525 108.8994 108.7159 110.9076 111.1588 109.6305 122.1423 121.3273 116.4821 120.8504 116.391 122.7561 122.3695 119.5994 118.0286 104.8399 112.6524 107.6137 112.4552 108.0536 110.8873 118.2501 120.6706 121.0792 118.6869 120.5137 120.799 110.4005 122.6847 126.913 118.9319 119.6186 121.4493 107.6145 108.8058 109.8255 109.0439 109.8291 111.6274 114.8639 121.7459 123.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 168.241 48.0399 -71.3607 -58.7895 59.4254 -179.4676 174.6429 0.8473 -68.5923 169.0917 52.5447 103.9743 -18.3417 -134.8888 -0.9942 179.4705 -174.3098 6.1549 -0.4514 179.2112 0.663 -179.8262 -0.1159 -179.7723 -55.3318 63.4737 -175.7721 178.1518 -63.0428 57.7114 59.2381 178.0436 -61.2022 -58.4034 60.5156 -177.2429 68.3012 -172.7799 -50.5384 -174.0606 -55.1417 67.0998 -140.1379 42.4798 92.9736 -84.4087 -22.3861 160.2316 1.0172 -178.3886 178.5191 -0.8866 178.3152 -1.0913 0.7913 -178.6152 -179.0077 0.8698 0.4228 -179.6998 -0.2411 179.9783 179.1743 -0.6063 -64.9066 177.9812 56.4548 -177.6196 65.2682 -56.2582 58.712 -58.4002 -179.9266 -179.9749 0.1805 0.1482 -179.6964 179.8885 -0.268 -0.3316 179.5119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00193 0.00263 0.00336 0.00391 0.00542 0.00749 0.00799 0.00969 0.01376 0.01643 0.01701 0.02043 0.02166 0.02481 0.02484 0.02735 0.02898 0.03075 0.03681 0.04179 0.04274 0.04654 0.04773 0.04979 0.05494 0.05792 0.05803 0.06973 0.07238 0.07306 0.08357 0.09081 0.10113 0.10358 0.11200 0.11344 0.11797 0.12016 0.12314 0.12722 0.13360 0.14945 0.14983 0.15356 0.16218 0.17387 0.18191 0.18286 0.19296 0.19666 0.19929 0.20451 0.20590 0.21693 0.22319 0.22539 0.23397 0.23888 0.24555 0.24984 0.25283 0.25354 0.26414 0.27020 0.28875 0.30078 0.31021 0.32282 0.32847 0.32960 0.33675 0.33978 0.34228 0.34639 0.34813 0.34992 0.35242 0.35694 0.36290 0.36433 0.36634 0.36809 0.37174 0.37498 0.38439 0.39928 0.41405 0.41748 0.42963 0.44416 0.46336 0.48387 0.48525 0.50464 0.52153 0.54721 Angle between quadratic step and forces= 74.80 degrees. 1 2 0.00010860 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34232 3.33104 2.60600 2.60533 2.58067 2.57948 2.76315 2.51795 2.57195 2.75551 2.53809 2.49835 2.50894 2.57337 2.91227 2.88473 2.86922 2.06100 2.05546 2.05923 2.06018 2.05948 2.64850 2.64800 2.63078 2.62828 2.04413 2.90803 2.62333 2.04338 2.62441 2.04472 2.03782 2.05930 2.03875 2.05093 2.12974 1.91213 2.23536 1.79040 1.79049 1.96018 1.95428 1.86371 1.94818 1.83245 1.89784 1.94597 1.85205 1.89579 1.95644 1.91658 1.89470 1.87540 1.90065 1.89745 1.93570 1.94009 1.91341 2.13179 2.11756 2.03300 2.10924 2.03141 2.14250 2.13575 2.08740 2.05999 1.82980 1.96616 1.87821 1.96271 1.88589 1.93535 2.06385 2.10610 2.11323 2.07148 2.10336 2.10834 1.92685 2.14125 2.21505 2.07575 2.08774 2.11969 1.87823 1.89902 1.91682 1.90318 1.91688 1.94827 2.00475 2.12487 2.15355 2.93636 0.83845 -1.24548 -1.02607 1.03717 -3.13230 3.04809 0.01479 -1.19716 2.95121 0.91708 1.81469 -0.32012 -2.35425 -0.01735 3.13235 -3.04228 0.10742 -0.00788 3.12783 0.01157 -3.13856 -0.00202 -3.13762 -0.96572 1.10782 -3.06780 3.10934 -1.10030 1.00725 1.03390 3.10745 -1.06818 -1.01933 1.05620 -3.09347 1.19208 -3.01558 -0.88206 -3.03793 -0.96240 1.17111 -2.44587 0.74141 1.62270 -1.47321 -0.39071 2.79657 0.01775 -3.11347 3.11575 -0.01547 3.11219 -0.01905 0.01381 -3.11742 -3.12427 0.01518 0.00738 -3.13635 -0.00421 3.14121 3.12718 -0.01058 -1.13283 3.10636 0.98532 -3.10005 1.13915 -0.98189 1.02472 -1.01928 -3.14031 -3.14115 0.00315 0.00259 -3.13629 3.13965 -0.00468 -0.00579 3.13307 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00007 0.00010 0.00010 0.00008 0.00005 -0.00000 0.00007 0.00008 0.00008 0.00012 0.00014 0.00013 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00009 0.00008 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00007 0.00010 0.00010 0.00008 0.00005 -0.00000 0.00007 0.00008 0.00008 0.00012 0.00014 0.00013 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00009 0.00008 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 3.34233 3.33105 2.60597 2.60535 2.58068 2.57948 2.76314 2.51795 2.57194 2.75551 2.53808 2.49835 2.50894 2.57336 2.91226 2.88475 2.86921 2.06100 2.05546 2.05923 2.06017 2.05948 2.64849 2.64801 2.63078 2.62827 2.04413 2.90802 2.62333 2.04338 2.62441 2.04472 2.03782 2.05929 2.03875 2.05095 2.12975 1.91212 2.23536 1.79041 1.79049 1.96016 1.95429 1.86370 1.94819 1.83245 1.89784 1.94595 1.85205 1.89580 1.95643 1.91659 1.89470 1.87540 1.90066 1.89746 1.93569 1.94008 1.91342 2.13178 2.11757 2.03299 2.10922 2.03141 2.14251 2.13575 2.08740 2.05999 1.82981 1.96616 1.87822 1.96270 1.88587 1.93535 2.06384 2.10611 2.11324 2.07148 2.10336 2.10834 1.92686 2.14126 2.21504 2.07575 2.08773 2.11970 1.87822 1.89902 1.91681 1.90318 1.91688 1.94827 2.00475 2.12487 2.15355 2.93628 0.83839 -1.24555 -1.02597 1.03727 -3.13222 3.04814 0.01479 -1.19709 2.95129 0.91715 1.81482 -0.31999 -2.35412 -0.01736 3.13233 -3.04234 0.10735 -0.00787 3.12783 0.01158 -3.13854 -0.00204 -3.13763 -0.96568 1.10785 -3.06777 3.10936 -1.10029 1.00727 1.03392 3.10746 -1.06817 -1.01935 1.05617 -3.09350 1.19207 -3.01559 -0.88208 -3.03794 -0.96241 1.17110 -2.44578 0.74149 1.62279 -1.47313 -0.39062 2.79665 0.01772 -3.11349 3.11572 -0.01549 3.11221 -0.01902 0.01382 -3.11740 -3.12426 0.01520 0.00738 -3.13634 -0.00421 3.14121 3.12717 -0.01059 -1.13285 3.10635 0.98531 -3.10007 1.13913 -0.98191 1.02472 -1.01928 -3.14032 -3.14115 0.00316 0.00258 -3.13629 3.13964 -0.00469 -0.00579 3.13306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000421 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138654e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7687 1.7627 1.379 1.3787 1.3656 1.365 1.4622 1.3324 1.361 1.4582 1.3431 1.3221 1.3277 1.3618 1.5411 1.5265 1.5183 1.0906 1.0877 1.0897 1.0902 1.0898 1.4015 1.4013 1.3921 1.3908 1.0817 1.5389 1.3882 1.0813 1.3888 1.082 1.0784 1.0897 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5098 122.0249 109.5569 128.0768 102.5825 102.5875 112.3101 111.9719 106.7825 111.6224 104.9919 108.7382 111.4957 106.1148 108.621 112.0956 109.8117 108.5582 107.4525 108.8994 108.7159 110.9076 111.1588 109.6305 122.1423 121.3273 116.4821 120.8504 116.391 122.7561 122.3695 119.5994 118.0286 104.8399 112.6524 107.6137 112.4552 108.0536 110.8873 118.2501 120.6706 121.0792 118.6869 120.5137 120.799 110.4005 122.6847 126.913 118.9319 119.6186 121.4493 107.6145 108.8058 109.8255 109.0439 109.8291 111.6274 114.8639 121.7459 123.3893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 168.241 48.0399 -71.3607 -58.7895 59.4254 -179.4676 174.6429 0.8473 -68.5923 169.0917 52.5447 103.9743 -18.3417 -134.8888 -0.9942 179.4705 -174.3098 6.1549 -0.4514 179.2112 0.663 -179.8262 -0.1159 -179.7723 -55.3318 63.4737 -175.7721 178.1518 -63.0428 57.7114 59.2381 178.0436 -61.2022 -58.4034 60.5156 -177.2429 68.3012 -172.7799 -50.5384 -174.0606 -55.1417 67.0998 -140.1379 42.4798 92.9736 -84.4087 -22.3861 160.2316 1.0172 -178.3886 178.5191 -0.8866 178.3152 -1.0913 0.7913 -178.6152 -179.0077 0.8698 0.4228 -179.6998 -0.2411 179.9783 179.1743 -0.6063 -64.9066 177.9812 56.4548 -177.6196 65.2682 -56.2582 58.712 -58.4002 -179.9266 -179.9749 0.1805 0.1482 -179.6964 179.8885 -0.268 -0.3316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1684114632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410817371 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.398089 0.000000 6.562592 8.957700 0.000000 5.907995 7.820356 2.185494 0.000000 7.586569 8.268723 2.774926 3.544857 0.000000 7.031773 7.008015 3.542548 2.789851 2.203716 0.000000 4.911405 6.734668 2.256660 2.253774 2.751761 2.753087 0.000000 5.259510 8.256608 3.983695 5.277206 4.730758 5.875245 3.415045 0.000000 5.248519 8.958311 4.842501 6.106956 6.009423 7.083248 4.473178 1.361018 0.000000 7.030078 10.348207 3.970012 5.859676 5.213248 6.781002 4.594677 2.193125 2.261915 0.000000 3.125071 6.088530 4.110298 4.264157 4.808647 4.948092 2.409814 2.479531 3.116490 4.418090 0.000000 4.453910 6.829876 4.275771 5.044385 4.506018 5.250437 2.897849 1.458152 2.466447 3.609242 1.541105 0.000000 3.771363 6.775947 2.835014 2.836839 4.123806 4.132745 1.462195 2.950255 3.645478 4.284070 1.526536 2.547836 0.000000 2.763115 4.570589 5.093274 4.712753 5.257811 4.891193 2.975818 3.824930 4.502964 5.865334 1.518325 2.535995 2.518684 0.000000 1.768678 4.009606 6.137870 5.428152 6.525699 5.862893 4.095016 4.940398 5.352426 6.947659 2.556141 3.758110 3.403809 1.401528 0.000000 4.036200 4.018324 5.366799 4.956185 4.787108 4.317460 3.135216 4.397520 5.337963 6.416962 2.545821 2.987312 3.317876 1.401262 2.383127 0.000000 5.957894 7.739172 1.379033 1.378681 2.363886 2.366879 1.332442 4.251060 5.259677 4.864465 3.649074 4.058296 2.390241 4.264586 5.279838 4.361638 0.000000 2.693552 2.720631 7.210125 6.250970 7.269881 6.315098 5.063582 6.199893 6.677965 8.255295 3.848291 4.908906 4.619089 2.452291 1.392149 2.780932 6.193130 0.000000 4.539354 2.730491 6.551401 5.834761 5.728605 4.883233 4.306569 5.766502 6.663704 7.803872 3.837163 4.333888 4.550852 2.446370 2.772042 1.390824 5.413986 2.422308 0.000000 6.376017 9.185190 3.367524 5.112537 4.153838 5.676386 3.522990 1.343097 2.209092 1.327673 3.469193 2.519072 3.427390 4.809486 6.012423 5.201343 3.971870 7.249856 6.578591 0.000000 3.989891 1.762709 7.369647 6.414670 6.903813 5.864646 5.128617 6.524650 7.223744 8.607867 4.325846 5.117193 5.068679 2.807895 2.386351 2.391124 6.230681 1.388207 1.388779 7.469122 0.000000 7.160936 7.979754 2.356725 2.363019 1.365633 1.364999 2.367616 5.175193 6.351900 5.717570 4.743599 4.877879 3.743462 5.104859 6.202570 4.777983 1.538865 6.911040 5.640653 4.731139 6.645768 0.000000 6.365815 10.156099 4.772459 6.370093 6.176461 7.496989 5.011862 2.093850 1.322072 1.361770 4.171884 3.498139 4.322506 5.637408 6.535420 6.411009 5.511770 7.882976 7.776045 2.098848 8.407101 6.563640 0.000000 2.584955 6.530455 4.716153 4.896471 5.787612 5.944584 3.320960 2.682446 2.805304 4.495639 1.090636 2.129579 2.093121 2.135116 2.653893 3.401757 4.440154 4.036181 4.567549 3.813317 4.797782 5.677721 3.933145 0.000000 5.198451 6.759231 4.049433 4.856323 3.657605 4.542124 2.621044 2.046890 3.309184 3.889375 2.195262 1.087705 2.852807 2.837905 4.208502 2.779954 3.710048 5.190410 4.094200 2.609993 5.119659 4.212551 4.123697 3.056213 0.000000 4.503399 6.686948 5.363905 6.068174 5.413578 6.120954 3.903748 2.080472 2.708962 4.221566 2.168133 1.089697 3.483266 2.763055 3.801863 3.165949 5.113950 4.843757 4.351198 3.265780 5.046966 5.862993 3.886231 2.462145 1.767769 0.000000 4.365026 7.840606 2.466552 3.076530 4.343112 4.727894 2.087875 2.634543 3.126407 3.483150 2.169481 2.809574 1.090199 3.465199 4.308078 4.307788 2.595988 5.596361 5.592443 2.887333 6.118561 4.042671 3.539486 2.398034 3.222676 3.780611 0.000000 3.340537 6.528983 3.358312 2.650525 4.792443 4.330884 2.085281 3.969032 4.491074 5.228423 2.172337 3.497892 1.089828 2.710935 3.182204 3.616441 2.752152 4.306200 4.637258 4.474849 4.905295 4.133626 5.173114 2.481642 3.834599 4.317927 1.781732 0.000000 4.911338 4.856086 4.904226 4.805646 3.928274 3.800551 2.810934 4.039347 5.168614 5.929838 2.748260 2.713371 3.358279 2.151972 3.372485 1.081707 3.963061 3.862324 2.125655 4.640857 3.362373 4.154883 6.118810 3.755073 2.132350 3.026093 4.234602 3.900858 0.000000 2.807271 2.866263 8.069195 6.988334 8.284872 7.231608 5.993780 7.070627 7.414273 9.096202 4.710442 5.843222 5.429464 3.427487 2.154779 3.862225 7.071006 1.081311 3.404396 8.160803 2.155490 7.848464 8.626894 4.717752 6.210104 5.730791 6.355702 4.979213 4.943617 0.000000 5.621211 2.877859 7.004178 6.318355 5.753476 4.882126 4.833044 6.391265 7.396253 8.363694 4.697894 4.975384 5.329069 3.422646 3.854045 2.152527 5.828307 3.403094 1.082021 7.084252 2.153674 5.771492 8.457708 5.514720 4.532037 4.985023 6.352856 5.483630 2.448646 4.299818 0.000000 6.847325 9.088787 2.956332 4.768268 3.195252 4.933388 3.209087 2.128628 3.235086 2.155315 3.783551 2.837015 3.568683 4.943806 6.250550 5.073232 3.489978 7.388022 6.402588 1.078369 7.429638 3.946745 3.156589 4.375663 2.495110 3.668891 3.201049 4.620985 4.343743 8.362226 6.772192 0.000000 8.033055 8.909459 2.615620 2.622138 2.015420 2.014918 3.306514 5.994625 7.110091 6.221888 5.705058 5.855223 4.566107 6.129674 7.173191 5.847299 2.189010 7.876479 6.666421 5.388882 7.631709 1.089732 7.165369 6.578277 5.219624 6.869191 4.713927 4.862900 5.241547 8.774962 6.765941 4.582008 0.000000 6.895478 11.013171 5.600397 7.181924 7.189680 8.497681 5.984196 3.134136 2.100653 2.152994 5.047798 4.486222 5.182892 6.507163 7.281734 7.374058 6.425941 8.644987 8.721982 3.140719 9.268589 7.532134 1.078859 4.639790 5.176629 4.770842 4.332550 5.930929 7.144507 9.313443 9.444889 4.170145 8.074807 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676646 0.1425641 0.1108751 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.82D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67533166398 -2061.67533166 1 2.055413257149e+03 -9.527746697159e+03 3.079521496647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.28D+02 5.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.96D+01 1.01D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 4.63D-01 5.69D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.72D-03 3.93D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 7.76D-06 2.19D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.66D-08 1.02D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.71D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.33D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.982 21.441 262.856 -4.248 -48.323 234.918 347.853 19.870 282.014 -3.162 -56.525 256.072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78297.500S Wed Aug 25 11:43:06 2021 4.16696392e-01 7.68511462e-01 -3.88243251e-01 3.31981715e+02 2.14411867e+01 2.62855513e+02 -4.24816714e+00 -4.83233143e+01 2.34918283e+02 -6.6147 -2.1681 0.0023 0.0027 0.0030 6.3824 19.0688 20.5517 27.3610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3471 20.0335 27.2481 29.1743 48.2620 55.6045 73.8372 80.1332 87.1978 130.0573 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-0.1209057 0.8870707 -0.0965206 -0.0397755 -0.0849578 0.2898132 0.9383393 0.0855709 0.3275503 0.3105586 0.2478545 0.1333321 0.477013 0.124086 0.5748442 -0.0485228 -0.1904063 -0.0411744 -0.1741816 0.1442128 -0.1164279 -0.0980291 0.0662693 -0.3282145 0.1060684 0.1097183 0.3599944 0.1512469 0.4673261 0.5994834 0.3950801 0.5201399 1.1060583 -0.0967577 -0.0346214 0.0667886 0.0055429 0.0223743 0.0961883 0.0780512 0.0251106 0.0138403 2.4298887 -0.1916721 -0.1657559 -0.350208 1.9324702 -0.2855831 -0.5084152 -0.2464676 1.5646347 -0.1271018 0.0376009 -0.0232715 0.0218075 -0.5313685 -0.1982728 -0.0306389 -0.1704976 -0.2749579 -0.1572234 0.0888882 0.0144746 0.0997843 -0.3725985 0.0566102 0.0152153 0.0505502 -0.0805065 0.3142566 -0.450551 0.0727564 -0.3192802 0.8559806 -0.0172342 0.042353 -0.0057449 0.1249439 0.1133793 -0.36178 0.0880924 -0.381761 1.5465402 0.0743021 0.0825474 0.1075495 0.2023427 0.7817882 0.0052185 -0.216829 0.1212231 1.6625568 -0.1925319 -0.0380598 -0.2267832 1.4328816 0.5370671 0.0054978 0.3023337 -0.0291823 0.2752247 0.1027663 0.3237243 0.0940474 0.2144773 0.0228457 -0.0463233 -0.0362956 0.0072451 0.0384195 -0.0228081 -0.0093427 -0.0580992 0.0279835 0.0645982 -0.0294716 -0.0985196 0.0048181 0.0041705 -0.0137204 -0.0520426 -0.0179958 0.019585 -0.0683949 0.0626463 0.0712846 -0.0136884 -0.0225866 0.0337925 0.0634281 0.0140874 0.0825988 -0.0266326 0.1591123 -0.0292306 0.0090788 -0.0809408 -0.0693297 -0.0835462 -0.021572 0.0858099 0.0142628 -0.0812752 0.0213038 -0.0622839 0.0372916 0.10542 -0.0592137 0.0481771 -0.0537359 0.1333992 0.0507318 -0.0789385 0.049327 0.0829476 0.051555 -0.0796506 0.0452662 0.0370302 0.1694068 0.0329037 -0.0515652 0.0347137 0.1084357 0.0207533 -0.0560023 0.0171409 0.0948133 0.1777268 -0.0042447 -0.0439848 -0.0026428 0.064789 -0.0809066 -0.0460554 -0.0715886 0.0634902 0.1461245 -0.0190108 -0.0469701 0.0024736 0.1104751 -0.0327501 -0.0424682 -0.047529 0.1747055 -0.0044591 0.0271156 0.0292654 -0.0326735 0.0489044 -0.0197292 -0.0654944 -0.0053724 0.0331078 0.1179223 -0.0188215 -0.0522944 -0.0284994 0.0457854 -0.057773 -0.0490786 -0.0546385 0.1453379 234.9593678|-28.0201734|333.3380592|39.8076188|18.6716174|261.4580843 -0.000005802 -0.000002117 0.000004660 0.000003200 0.000004511 0.000003231 -0.000003995 0.000000735 -0.000005880 -0.000002191 -0.000000391 -0.000009638 0.000004722 -0.000001642 -0.000006024 0.000003530 -0.000000519 -0.000008904 -0.000000565 -0.000002081 -0.000006263 0.000001666 0.000000690 0.000000814 0.000003728 -0.000000084 0.000008443 -0.000004784 -0.000000020 0.000002511 -0.000005235 0.000002582 0.000004180 0.000001029 0.000001176 0.000004489 0.000001632 -0.000003180 0.000000794 -0.000001552 -0.000001448 -0.000001459 -0.000000139 0.000002500 0.000010108 0.000002962 0.000003519 0.000002418 0.000000596 -0.000006621 -0.000000992 -0.000001999 0.000002555 0.000001701 0.000004125 0.000002636 0.000001230 -0.000004960 0.000001390 -0.000003665 0.000003341 -0.000004493 0.000002947 0.000002202 -0.000004047 -0.000013744 -0.000001847 0.000002445 0.000004208 -0.000004215 0.000000263 0.000003694 0.000002999 0.000001188 0.000000773 0.000002282 0.000002774 0.000006031 -0.000004635 -0.000001201 -0.000000549 -0.000005424 -0.000001833 -0.000002227 0.000005096 0.000001833 -0.000000794 -0.000002951 0.000000886 0.000005440 0.000006622 0.000001650 0.000000022 0.000003303 -0.000000294 -0.000001819 0.000002189 -0.000003539 -0.000011247 -0.000004927 0.000000177 0.000005512 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF314/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF314 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1684114632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410817371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398089 0.000000 6.562592 8.957700 0.000000 5.907995 7.820356 2.185494 0.000000 7.586569 8.268723 2.774926 3.544857 0.000000 7.031773 7.008015 3.542548 2.789851 2.203716 0.000000 4.911405 6.734668 2.256660 2.253774 2.751761 2.753087 0.000000 5.259510 8.256608 3.983695 5.277206 4.730758 5.875245 3.415045 0.000000 5.248519 8.958311 4.842501 6.106956 6.009423 7.083248 4.473178 1.361018 0.000000 7.030078 10.348207 3.970012 5.859676 5.213248 6.781002 4.594677 2.193125 2.261915 0.000000 3.125071 6.088530 4.110298 4.264157 4.808647 4.948092 2.409814 2.479531 3.116490 4.418090 0.000000 4.453910 6.829876 4.275771 5.044385 4.506018 5.250437 2.897849 1.458152 2.466447 3.609242 1.541105 0.000000 3.771363 6.775947 2.835014 2.836839 4.123806 4.132745 1.462195 2.950255 3.645478 4.284070 1.526536 2.547836 0.000000 2.763115 4.570589 5.093274 4.712753 5.257811 4.891193 2.975818 3.824930 4.502964 5.865334 1.518325 2.535995 2.518684 0.000000 1.768678 4.009606 6.137870 5.428152 6.525699 5.862893 4.095016 4.940398 5.352426 6.947659 2.556141 3.758110 3.403809 1.401528 0.000000 4.036200 4.018324 5.366799 4.956185 4.787108 4.317460 3.135216 4.397520 5.337963 6.416962 2.545821 2.987312 3.317876 1.401262 2.383127 0.000000 5.957894 7.739172 1.379033 1.378681 2.363886 2.366879 1.332442 4.251060 5.259677 4.864465 3.649074 4.058296 2.390241 4.264586 5.279838 4.361638 0.000000 2.693552 2.720631 7.210125 6.250970 7.269881 6.315098 5.063582 6.199893 6.677965 8.255295 3.848291 4.908906 4.619089 2.452291 1.392149 2.780932 6.193130 0.000000 4.539354 2.730491 6.551401 5.834761 5.728605 4.883233 4.306569 5.766502 6.663704 7.803872 3.837163 4.333888 4.550852 2.446370 2.772042 1.390824 5.413986 2.422308 0.000000 6.376017 9.185190 3.367524 5.112537 4.153838 5.676386 3.522990 1.343097 2.209092 1.327673 3.469193 2.519072 3.427390 4.809486 6.012423 5.201343 3.971870 7.249856 6.578591 0.000000 3.989891 1.762709 7.369647 6.414670 6.903813 5.864646 5.128617 6.524650 7.223744 8.607867 4.325846 5.117193 5.068679 2.807895 2.386351 2.391124 6.230681 1.388207 1.388779 7.469122 0.000000 7.160936 7.979754 2.356725 2.363019 1.365633 1.364999 2.367616 5.175193 6.351900 5.717570 4.743599 4.877879 3.743462 5.104859 6.202570 4.777983 1.538865 6.911040 5.640653 4.731139 6.645768 0.000000 6.365815 10.156099 4.772459 6.370093 6.176461 7.496989 5.011862 2.093850 1.322072 1.361770 4.171884 3.498139 4.322506 5.637408 6.535420 6.411009 5.511770 7.882976 7.776045 2.098848 8.407101 6.563640 0.000000 2.584955 6.530455 4.716153 4.896471 5.787612 5.944584 3.320960 2.682446 2.805304 4.495639 1.090636 2.129579 2.093121 2.135116 2.653893 3.401757 4.440154 4.036181 4.567549 3.813317 4.797782 5.677721 3.933145 0.000000 5.198451 6.759231 4.049433 4.856323 3.657605 4.542124 2.621044 2.046890 3.309184 3.889375 2.195262 1.087705 2.852807 2.837905 4.208502 2.779954 3.710048 5.190410 4.094200 2.609993 5.119659 4.212551 4.123697 3.056213 0.000000 4.503399 6.686948 5.363905 6.068174 5.413578 6.120954 3.903748 2.080472 2.708962 4.221566 2.168133 1.089697 3.483266 2.763055 3.801863 3.165949 5.113950 4.843757 4.351198 3.265780 5.046966 5.862993 3.886231 2.462145 1.767769 0.000000 4.365026 7.840606 2.466552 3.076530 4.343112 4.727894 2.087875 2.634543 3.126407 3.483150 2.169481 2.809574 1.090199 3.465199 4.308078 4.307788 2.595988 5.596361 5.592443 2.887333 6.118561 4.042671 3.539486 2.398034 3.222676 3.780611 0.000000 3.340537 6.528983 3.358312 2.650525 4.792443 4.330884 2.085281 3.969032 4.491074 5.228423 2.172337 3.497892 1.089828 2.710935 3.182204 3.616441 2.752152 4.306200 4.637258 4.474849 4.905295 4.133626 5.173114 2.481642 3.834599 4.317927 1.781732 0.000000 4.911338 4.856086 4.904226 4.805646 3.928274 3.800551 2.810934 4.039347 5.168614 5.929838 2.748260 2.713371 3.358279 2.151972 3.372485 1.081707 3.963061 3.862324 2.125655 4.640857 3.362373 4.154883 6.118810 3.755073 2.132350 3.026093 4.234602 3.900858 0.000000 2.807271 2.866263 8.069195 6.988334 8.284872 7.231608 5.993780 7.070627 7.414273 9.096202 4.710442 5.843222 5.429464 3.427487 2.154779 3.862225 7.071006 1.081311 3.404396 8.160803 2.155490 7.848464 8.626894 4.717752 6.210104 5.730791 6.355702 4.979213 4.943617 0.000000 5.621211 2.877859 7.004178 6.318355 5.753476 4.882126 4.833044 6.391265 7.396253 8.363694 4.697894 4.975384 5.329069 3.422646 3.854045 2.152527 5.828307 3.403094 1.082021 7.084252 2.153674 5.771492 8.457708 5.514720 4.532037 4.985023 6.352856 5.483630 2.448646 4.299818 0.000000 6.847325 9.088787 2.956332 4.768268 3.195252 4.933388 3.209087 2.128628 3.235086 2.155315 3.783551 2.837015 3.568683 4.943806 6.250550 5.073232 3.489978 7.388022 6.402588 1.078369 7.429638 3.946745 3.156589 4.375663 2.495110 3.668891 3.201049 4.620985 4.343743 8.362226 6.772192 0.000000 8.033055 8.909459 2.615620 2.622138 2.015420 2.014918 3.306514 5.994625 7.110091 6.221888 5.705058 5.855223 4.566107 6.129674 7.173191 5.847299 2.189010 7.876479 6.666421 5.388882 7.631709 1.089732 7.165369 6.578277 5.219624 6.869191 4.713927 4.862900 5.241547 8.774962 6.765941 4.582008 0.000000 6.895478 11.013171 5.600397 7.181924 7.189680 8.497681 5.984196 3.134136 2.100653 2.152994 5.047798 4.486222 5.182892 6.507163 7.281734 7.374058 6.425941 8.644987 8.721982 3.140719 9.268589 7.532134 1.078859 4.639790 5.176629 4.770842 4.332550 5.930929 7.144507 9.313443 9.444889 4.170145 8.074807 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676646 0.1425641 0.1108751 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.82D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67533166389 -2061.67533166 1 2.055413256581e+03 -9.527746691756e+03 3.079521491813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT839.600S Wed Aug 25 11:43:45 2021 GINC-DEPAZ13 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6753317 RMSD=7.642e-09 Dipole=0.2897594,0.7648342,0.496031 Quadrupole=7.5362878,-16.5677049,9.0314171,2.4925386,-0.1922786,4.1708206 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.3277753311 0.481910768 -2.8522055622 0 -2.3019698828 5.1651411318 -0.1677970074 0 3.060374975 -2.0093089223 -0.0541225332 0 3.3115846605 -0.1772420254 -1.2189437453 0 3.1427313038 -0.546627761 2.302569096 0 3.4009446768 1.3081555481 1.1409028303 0 1.4978947668 -0.3885872795 0.1021774878 0 -0.7184209922 -2.8719960389 0.8658232495 0 -1.4554328925 -3.7481124648 0.129886438 0 0.3872429239 -4.7636597982 0.9602299418 0 -0.8340513973 -0.7394566623 -0.393929579 0 -1.0585424069 -1.4566582634 0.951518234 0 0.5898478381 -0.9170341292 -0.9147834083 0 -1.2275292807 0.7255730191 -0.3293323754 0 -1.8896032477 1.3670716087 -1.3849919533 0 -0.8957583322 1.5210192782 0.7755332254 0 2.7961906739 -0.655978611 -0.0332198804 0 -2.2272319667 2.7172742769 -1.3527844926 0 -1.2151197061 2.8730266724 0.8424257876 0 0.3759308992 -3.4909816596 1.3382227117 0 -1.8825531909 3.4541120226 -0.2278912936 0 3.6063405719 -0.041165051 1.1216677305 0 -0.7536179091 -4.8646033145 0.2235726341 0 -1.4672184751 -1.240284871 -1.1272492502 0 -0.4374782735 -1.0443279405 1.7435821672 0 -2.1033324323 -1.3672069853 1.2479158348 0 0.8161913694 -1.9710847002 -1.076891562 0 0.7418229883 -0.3632569055 -1.8410438771 0 -0.3638947394 1.0825077193 1.6091507276 0 -2.7426003392 3.1769640517 -2.1848393277 0 -0.9445920508 3.4591283606 1.7107974675 0 1.1135111342 -2.9885546472 1.9435510807 0 4.6709072183 -0.2516449122 1.0221079666 0 -1.0764740185 -5.7793352705 -0.2486208316 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF314/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF314 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.1684114632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410817371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398089 0.000000 6.562592 8.957700 0.000000 5.907995 7.820356 2.185494 0.000000 7.586569 8.268723 2.774926 3.544857 0.000000 7.031773 7.008015 3.542548 2.789851 2.203716 0.000000 4.911405 6.734668 2.256660 2.253774 2.751761 2.753087 0.000000 5.259510 8.256608 3.983695 5.277206 4.730758 5.875245 3.415045 0.000000 5.248519 8.958311 4.842501 6.106956 6.009423 7.083248 4.473178 1.361018 0.000000 7.030078 10.348207 3.970012 5.859676 5.213248 6.781002 4.594677 2.193125 2.261915 0.000000 3.125071 6.088530 4.110298 4.264157 4.808647 4.948092 2.409814 2.479531 3.116490 4.418090 0.000000 4.453910 6.829876 4.275771 5.044385 4.506018 5.250437 2.897849 1.458152 2.466447 3.609242 1.541105 0.000000 3.771363 6.775947 2.835014 2.836839 4.123806 4.132745 1.462195 2.950255 3.645478 4.284070 1.526536 2.547836 0.000000 2.763115 4.570589 5.093274 4.712753 5.257811 4.891193 2.975818 3.824930 4.502964 5.865334 1.518325 2.535995 2.518684 0.000000 1.768678 4.009606 6.137870 5.428152 6.525699 5.862893 4.095016 4.940398 5.352426 6.947659 2.556141 3.758110 3.403809 1.401528 0.000000 4.036200 4.018324 5.366799 4.956185 4.787108 4.317460 3.135216 4.397520 5.337963 6.416962 2.545821 2.987312 3.317876 1.401262 2.383127 0.000000 5.957894 7.739172 1.379033 1.378681 2.363886 2.366879 1.332442 4.251060 5.259677 4.864465 3.649074 4.058296 2.390241 4.264586 5.279838 4.361638 0.000000 2.693552 2.720631 7.210125 6.250970 7.269881 6.315098 5.063582 6.199893 6.677965 8.255295 3.848291 4.908906 4.619089 2.452291 1.392149 2.780932 6.193130 0.000000 4.539354 2.730491 6.551401 5.834761 5.728605 4.883233 4.306569 5.766502 6.663704 7.803872 3.837163 4.333888 4.550852 2.446370 2.772042 1.390824 5.413986 2.422308 0.000000 6.376017 9.185190 3.367524 5.112537 4.153838 5.676386 3.522990 1.343097 2.209092 1.327673 3.469193 2.519072 3.427390 4.809486 6.012423 5.201343 3.971870 7.249856 6.578591 0.000000 3.989891 1.762709 7.369647 6.414670 6.903813 5.864646 5.128617 6.524650 7.223744 8.607867 4.325846 5.117193 5.068679 2.807895 2.386351 2.391124 6.230681 1.388207 1.388779 7.469122 0.000000 7.160936 7.979754 2.356725 2.363019 1.365633 1.364999 2.367616 5.175193 6.351900 5.717570 4.743599 4.877879 3.743462 5.104859 6.202570 4.777983 1.538865 6.911040 5.640653 4.731139 6.645768 0.000000 6.365815 10.156099 4.772459 6.370093 6.176461 7.496989 5.011862 2.093850 1.322072 1.361770 4.171884 3.498139 4.322506 5.637408 6.535420 6.411009 5.511770 7.882976 7.776045 2.098848 8.407101 6.563640 0.000000 2.584955 6.530455 4.716153 4.896471 5.787612 5.944584 3.320960 2.682446 2.805304 4.495639 1.090636 2.129579 2.093121 2.135116 2.653893 3.401757 4.440154 4.036181 4.567549 3.813317 4.797782 5.677721 3.933145 0.000000 5.198451 6.759231 4.049433 4.856323 3.657605 4.542124 2.621044 2.046890 3.309184 3.889375 2.195262 1.087705 2.852807 2.837905 4.208502 2.779954 3.710048 5.190410 4.094200 2.609993 5.119659 4.212551 4.123697 3.056213 0.000000 4.503399 6.686948 5.363905 6.068174 5.413578 6.120954 3.903748 2.080472 2.708962 4.221566 2.168133 1.089697 3.483266 2.763055 3.801863 3.165949 5.113950 4.843757 4.351198 3.265780 5.046966 5.862993 3.886231 2.462145 1.767769 0.000000 4.365026 7.840606 2.466552 3.076530 4.343112 4.727894 2.087875 2.634543 3.126407 3.483150 2.169481 2.809574 1.090199 3.465199 4.308078 4.307788 2.595988 5.596361 5.592443 2.887333 6.118561 4.042671 3.539486 2.398034 3.222676 3.780611 0.000000 3.340537 6.528983 3.358312 2.650525 4.792443 4.330884 2.085281 3.969032 4.491074 5.228423 2.172337 3.497892 1.089828 2.710935 3.182204 3.616441 2.752152 4.306200 4.637258 4.474849 4.905295 4.133626 5.173114 2.481642 3.834599 4.317927 1.781732 0.000000 4.911338 4.856086 4.904226 4.805646 3.928274 3.800551 2.810934 4.039347 5.168614 5.929838 2.748260 2.713371 3.358279 2.151972 3.372485 1.081707 3.963061 3.862324 2.125655 4.640857 3.362373 4.154883 6.118810 3.755073 2.132350 3.026093 4.234602 3.900858 0.000000 2.807271 2.866263 8.069195 6.988334 8.284872 7.231608 5.993780 7.070627 7.414273 9.096202 4.710442 5.843222 5.429464 3.427487 2.154779 3.862225 7.071006 1.081311 3.404396 8.160803 2.155490 7.848464 8.626894 4.717752 6.210104 5.730791 6.355702 4.979213 4.943617 0.000000 5.621211 2.877859 7.004178 6.318355 5.753476 4.882126 4.833044 6.391265 7.396253 8.363694 4.697894 4.975384 5.329069 3.422646 3.854045 2.152527 5.828307 3.403094 1.082021 7.084252 2.153674 5.771492 8.457708 5.514720 4.532037 4.985023 6.352856 5.483630 2.448646 4.299818 0.000000 6.847325 9.088787 2.956332 4.768268 3.195252 4.933388 3.209087 2.128628 3.235086 2.155315 3.783551 2.837015 3.568683 4.943806 6.250550 5.073232 3.489978 7.388022 6.402588 1.078369 7.429638 3.946745 3.156589 4.375663 2.495110 3.668891 3.201049 4.620985 4.343743 8.362226 6.772192 0.000000 8.033055 8.909459 2.615620 2.622138 2.015420 2.014918 3.306514 5.994625 7.110091 6.221888 5.705058 5.855223 4.566107 6.129674 7.173191 5.847299 2.189010 7.876479 6.666421 5.388882 7.631709 1.089732 7.165369 6.578277 5.219624 6.869191 4.713927 4.862900 5.241547 8.774962 6.765941 4.582008 0.000000 6.895478 11.013171 5.600397 7.181924 7.189680 8.497681 5.984196 3.134136 2.100653 2.152994 5.047798 4.486222 5.182892 6.507163 7.281734 7.374058 6.425941 8.644987 8.721982 3.140719 9.268589 7.532134 1.078859 4.639790 5.176629 4.770842 4.332550 5.930929 7.144507 9.313443 9.444889 4.170145 8.074807 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676646 0.1425641 0.1108751 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.82D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67533166389 -2061.67533166412 -0.000000000228 -2061.67533166 2 2.055413257107e+03 -9.527746699204e+03 3.079521498734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0210 246.93 0.0075 0.000 93 96 0.39856 94 95 0.56362 94 96 -0.10745 -2061.49081162 2 Singlet-A 5.5572 223.10 0.1426 0.000 93 95 -0.33292 94 95 0.13150 94 96 0.60180 3 Singlet-A 5.6856 218.07 0.0002 0.000 94 97 -0.36125 94 98 0.58848 4 Singlet-A 6.0004 206.63 0.0039 0.000 93 97 -0.35737 93 98 0.58100 5 Singlet-A 6.0647 204.44 0.2408 0.000 92 95 0.52420 92 96 0.26730 93 95 -0.10503 93 96 0.27322 94 95 -0.19768 94 97 -0.10654 6 Singlet-A 6.0997 203.26 0.0725 0.000 92 95 -0.27405 92 96 0.52081 93 95 -0.31832 94 96 -0.17660 7 Singlet-A 6.1391 201.96 0.1350 0.000 92 95 0.26482 92 96 0.11254 93 96 -0.20119 94 95 0.14497 94 97 0.49727 94 98 0.30039 8 Singlet-A 6.1698 200.95 0.2650 0.000 92 95 -0.15474 92 96 0.35387 93 95 0.47904 93 96 0.10988 94 96 0.27497 9 Singlet-A 6.1929 200.20 0.5179 0.000 92 95 -0.22505 92 96 -0.12005 93 95 -0.11126 93 96 0.42909 94 95 -0.27520 94 97 0.30635 94 98 0.16588 94 99 0.11207 10 Singlet-A 6.3011 196.76 0.0116 0.000 94 98 -0.12150 94 99 0.65710 94 101 -0.14399 PT38452S Wed Aug 25 12:10:35 2021 GINC-DEPAZ13 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6753317 RMSD=5.433e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.3277753311 0.481910768 -2.8522055622 0 -2.3019698828 5.1651411318 -0.1677970074 0 3.060374975 -2.0093089223 -0.0541225332 0 3.3115846605 -0.1772420254 -1.2189437453 0 3.1427313038 -0.546627761 2.302569096 0 3.4009446768 1.3081555481 1.1409028303 0 1.4978947668 -0.3885872795 0.1021774878 0 -0.7184209922 -2.8719960389 0.8658232495 0 -1.4554328925 -3.7481124648 0.129886438 0 0.3872429239 -4.7636597982 0.9602299418 0 -0.8340513973 -0.7394566623 -0.393929579 0 -1.0585424069 -1.4566582634 0.951518234 0 0.5898478381 -0.9170341292 -0.9147834083 0 -1.2275292807 0.7255730191 -0.3293323754 0 -1.8896032477 1.3670716087 -1.3849919533 0 -0.8957583322 1.5210192782 0.7755332254 0 2.7961906739 -0.655978611 -0.0332198804 0 -2.2272319667 2.7172742769 -1.3527844926 0 -1.2151197061 2.8730266724 0.8424257876 0 0.3759308992 -3.4909816596 1.3382227117 0 -1.8825531909 3.4541120226 -0.2278912936 0 3.6063405719 -0.041165051 1.1216677305 0 -0.7536179091 -4.8646033145 0.2235726341 0 -1.4672184751 -1.240284871 -1.1272492502 0 -0.4374782735 -1.0443279405 1.7435821672 0 -2.1033324323 -1.3672069853 1.2479158348 0 0.8161913694 -1.9710847002 -1.076891562 0 0.7418229883 -0.3632569055 -1.8410438771 0 -0.3638947394 1.0825077193 1.6091507276 0 -2.7426003392 3.1769640517 -2.1848393277 0 -0.9445920508 3.4591283606 1.7107974675 0 1.1135111342 -2.9885546472 1.9435510807 0 4.6709072183 -0.2516449122 1.0221079666 0 -1.0764740185 -5.7793352705 -0.2486208316 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF314/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF314 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1150 A 1012 A 1012 1489 1150 94 94 2331.1684114632 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410817371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398089 0.000000 6.562592 8.957700 0.000000 5.907995 7.820356 2.185494 0.000000 7.586569 8.268723 2.774926 3.544857 0.000000 7.031773 7.008015 3.542548 2.789851 2.203716 0.000000 4.911405 6.734668 2.256660 2.253774 2.751761 2.753087 0.000000 5.259510 8.256608 3.983695 5.277206 4.730758 5.875245 3.415045 0.000000 5.248519 8.958311 4.842501 6.106956 6.009423 7.083248 4.473178 1.361018 0.000000 7.030078 10.348207 3.970012 5.859676 5.213248 6.781002 4.594677 2.193125 2.261915 0.000000 3.125071 6.088530 4.110298 4.264157 4.808647 4.948092 2.409814 2.479531 3.116490 4.418090 0.000000 4.453910 6.829876 4.275771 5.044385 4.506018 5.250437 2.897849 1.458152 2.466447 3.609242 1.541105 0.000000 3.771363 6.775947 2.835014 2.836839 4.123806 4.132745 1.462195 2.950255 3.645478 4.284070 1.526536 2.547836 0.000000 2.763115 4.570589 5.093274 4.712753 5.257811 4.891193 2.975818 3.824930 4.502964 5.865334 1.518325 2.535995 2.518684 0.000000 1.768678 4.009606 6.137870 5.428152 6.525699 5.862893 4.095016 4.940398 5.352426 6.947659 2.556141 3.758110 3.403809 1.401528 0.000000 4.036200 4.018324 5.366799 4.956185 4.787108 4.317460 3.135216 4.397520 5.337963 6.416962 2.545821 2.987312 3.317876 1.401262 2.383127 0.000000 5.957894 7.739172 1.379033 1.378681 2.363886 2.366879 1.332442 4.251060 5.259677 4.864465 3.649074 4.058296 2.390241 4.264586 5.279838 4.361638 0.000000 2.693552 2.720631 7.210125 6.250970 7.269881 6.315098 5.063582 6.199893 6.677965 8.255295 3.848291 4.908906 4.619089 2.452291 1.392149 2.780932 6.193130 0.000000 4.539354 2.730491 6.551401 5.834761 5.728605 4.883233 4.306569 5.766502 6.663704 7.803872 3.837163 4.333888 4.550852 2.446370 2.772042 1.390824 5.413986 2.422308 0.000000 6.376017 9.185190 3.367524 5.112537 4.153838 5.676386 3.522990 1.343097 2.209092 1.327673 3.469193 2.519072 3.427390 4.809486 6.012423 5.201343 3.971870 7.249856 6.578591 0.000000 3.989891 1.762709 7.369647 6.414670 6.903813 5.864646 5.128617 6.524650 7.223744 8.607867 4.325846 5.117193 5.068679 2.807895 2.386351 2.391124 6.230681 1.388207 1.388779 7.469122 0.000000 7.160936 7.979754 2.356725 2.363019 1.365633 1.364999 2.367616 5.175193 6.351900 5.717570 4.743599 4.877879 3.743462 5.104859 6.202570 4.777983 1.538865 6.911040 5.640653 4.731139 6.645768 0.000000 6.365815 10.156099 4.772459 6.370093 6.176461 7.496989 5.011862 2.093850 1.322072 1.361770 4.171884 3.498139 4.322506 5.637408 6.535420 6.411009 5.511770 7.882976 7.776045 2.098848 8.407101 6.563640 0.000000 2.584955 6.530455 4.716153 4.896471 5.787612 5.944584 3.320960 2.682446 2.805304 4.495639 1.090636 2.129579 2.093121 2.135116 2.653893 3.401757 4.440154 4.036181 4.567549 3.813317 4.797782 5.677721 3.933145 0.000000 5.198451 6.759231 4.049433 4.856323 3.657605 4.542124 2.621044 2.046890 3.309184 3.889375 2.195262 1.087705 2.852807 2.837905 4.208502 2.779954 3.710048 5.190410 4.094200 2.609993 5.119659 4.212551 4.123697 3.056213 0.000000 4.503399 6.686948 5.363905 6.068174 5.413578 6.120954 3.903748 2.080472 2.708962 4.221566 2.168133 1.089697 3.483266 2.763055 3.801863 3.165949 5.113950 4.843757 4.351198 3.265780 5.046966 5.862993 3.886231 2.462145 1.767769 0.000000 4.365026 7.840606 2.466552 3.076530 4.343112 4.727894 2.087875 2.634543 3.126407 3.483150 2.169481 2.809574 1.090199 3.465199 4.308078 4.307788 2.595988 5.596361 5.592443 2.887333 6.118561 4.042671 3.539486 2.398034 3.222676 3.780611 0.000000 3.340537 6.528983 3.358312 2.650525 4.792443 4.330884 2.085281 3.969032 4.491074 5.228423 2.172337 3.497892 1.089828 2.710935 3.182204 3.616441 2.752152 4.306200 4.637258 4.474849 4.905295 4.133626 5.173114 2.481642 3.834599 4.317927 1.781732 0.000000 4.911338 4.856086 4.904226 4.805646 3.928274 3.800551 2.810934 4.039347 5.168614 5.929838 2.748260 2.713371 3.358279 2.151972 3.372485 1.081707 3.963061 3.862324 2.125655 4.640857 3.362373 4.154883 6.118810 3.755073 2.132350 3.026093 4.234602 3.900858 0.000000 2.807271 2.866263 8.069195 6.988334 8.284872 7.231608 5.993780 7.070627 7.414273 9.096202 4.710442 5.843222 5.429464 3.427487 2.154779 3.862225 7.071006 1.081311 3.404396 8.160803 2.155490 7.848464 8.626894 4.717752 6.210104 5.730791 6.355702 4.979213 4.943617 0.000000 5.621211 2.877859 7.004178 6.318355 5.753476 4.882126 4.833044 6.391265 7.396253 8.363694 4.697894 4.975384 5.329069 3.422646 3.854045 2.152527 5.828307 3.403094 1.082021 7.084252 2.153674 5.771492 8.457708 5.514720 4.532037 4.985023 6.352856 5.483630 2.448646 4.299818 0.000000 6.847325 9.088787 2.956332 4.768268 3.195252 4.933388 3.209087 2.128628 3.235086 2.155315 3.783551 2.837015 3.568683 4.943806 6.250550 5.073232 3.489978 7.388022 6.402588 1.078369 7.429638 3.946745 3.156589 4.375663 2.495110 3.668891 3.201049 4.620985 4.343743 8.362226 6.772192 0.000000 8.033055 8.909459 2.615620 2.622138 2.015420 2.014918 3.306514 5.994625 7.110091 6.221888 5.705058 5.855223 4.566107 6.129674 7.173191 5.847299 2.189010 7.876479 6.666421 5.388882 7.631709 1.089732 7.165369 6.578277 5.219624 6.869191 4.713927 4.862900 5.241547 8.774962 6.765941 4.582008 0.000000 6.895478 11.013171 5.600397 7.181924 7.189680 8.497681 5.984196 3.134136 2.100653 2.152994 5.047798 4.486222 5.182892 6.507163 7.281734 7.374058 6.425941 8.644987 8.721982 3.140719 9.268589 7.532134 1.078859 4.639790 5.176629 4.770842 4.332550 5.930929 7.144507 9.313443 9.444889 4.170145 8.074807 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676646 0.1425641 0.1108751 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1012 RedAO= T EigKep= 1.05D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 7.91D-07 NBFU= 1009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1125 1125 1125 1125 1125 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67840013603 -2061.75899943208 -0.080599296049 -2061.75891305401 0.000086378070 -2061.75972896044 -0.000815906437 -2061.75978566040 -0.000056699961 -2061.75978884754 -0.000003187136 -2061.75978949347 -0.000000645931 -2061.75978954080 -0.000000047331 -2061.75978954672 -0.000000005918 -2061.75978954686 -0.000000000143 -2061.75978954684 0.000000000026 -2061.75978954703 -0.000000000195 -2061.75978955 12 2.054993980372e+03 -9.527973088131e+03 3.080082706514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33798.200S Wed Aug 25 12:34:08 2021 GINC-DEPAZ13 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7597895 RMSD=6.406e-09 Dipole=0.2777358,0.7633085,0.5150734 Quadrupole=7.3941335,-16.4301254,9.0359919,2.5381204,-0.2786575,4.0347894 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -2.3277753311 0.481910768 -2.8522055622 0 -2.3019698828 5.1651411318 -0.1677970074 0 3.060374975 -2.0093089223 -0.0541225332 0 3.3115846605 -0.1772420254 -1.2189437453 0 3.1427313038 -0.546627761 2.302569096 0 3.4009446768 1.3081555481 1.1409028303 0 1.4978947668 -0.3885872795 0.1021774878 0 -0.7184209922 -2.8719960389 0.8658232495 0 -1.4554328925 -3.7481124648 0.129886438 0 0.3872429239 -4.7636597982 0.9602299418 0 -0.8340513973 -0.7394566623 -0.393929579 0 -1.0585424069 -1.4566582634 0.951518234 0 0.5898478381 -0.9170341292 -0.9147834083 0 -1.2275292807 0.7255730191 -0.3293323754 0 -1.8896032477 1.3670716087 -1.3849919533 0 -0.8957583322 1.5210192782 0.7755332254 0 2.7961906739 -0.655978611 -0.0332198804 0 -2.2272319667 2.7172742769 -1.3527844926 0 -1.2151197061 2.8730266724 0.8424257876 0 0.3759308992 -3.4909816596 1.3382227117 0 -1.8825531909 3.4541120226 -0.2278912936 0 3.6063405719 -0.041165051 1.1216677305 0 -0.7536179091 -4.8646033145 0.2235726341 0 -1.4672184751 -1.240284871 -1.1272492502 0 -0.4374782735 -1.0443279405 1.7435821672 0 -2.1033324323 -1.3672069853 1.2479158348 0 0.8161913694 -1.9710847002 -1.076891562 0 0.7418229883 -0.3632569055 -1.8410438771 0 -0.3638947394 1.0825077193 1.6091507276 0 -2.7426003392 3.1769640517 -2.1848393277 0 -0.9445920508 3.4591283606 1.7107974675 0 1.1135111342 -2.9885546472 1.9435510807 0 4.6709072183 -0.2516449122 1.0221079666 0 -1.0764740185 -5.7793352705 -0.2486208316