Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization tetraconazole CONF558 water EM64L-G16RevC.01 24-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-2614396/Gau-19379.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614396/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF558/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 CONF558 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 1.7329 1.7289 1.3573 1.3588 1.3529 1.3514 1.4332 1.334 1.3351 1.4431 1.3329 1.3071 1.3114 1.3455 1.531 1.5198 1.5086 1.091 1.0891 1.0898 1.092 1.0913 1.3913 1.3935 1.3884 1.3827 1.0828 1.5278 1.3823 1.081 1.3851 1.0808 1.0789 1.0907 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.6823 121.3852 109.702 128.391 102.2699 101.8366 109.1595 111.5052 107.1765 111.4788 107.3018 110.0381 111.2346 108.0678 108.027 110.3072 111.6714 107.3747 106.691 111.6155 109.2717 111.1078 110.0331 108.1128 123.6892 119.4784 116.8308 121.0477 116.7808 122.1714 122.5188 119.3969 118.0837 105.2378 112.2721 109.7501 112.133 108.5525 108.7947 118.8148 120.4282 120.7569 118.623 120.3289 121.0481 110.5931 123.0096 126.3846 119.2112 119.7498 121.039 107.7887 108.8535 109.6425 108.7833 109.7039 111.97 115.5863 121.4038 123.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 151.7174 30.1693 -89.3553 -60.6498 57.5917 177.6745 -173.314 -0.9423 78.8743 -42.3512 -158.2315 -91.9508 146.8238 30.9435 1.1909 179.9665 172.8777 -8.3466 0.4284 -179.0849 -0.8487 -179.5734 0.2502 179.7548 -173.5492 -53.6433 65.676 62.8413 -177.2528 -57.9335 -57.6405 62.2653 -178.4153 178.1972 -59.9333 59.7671 -58.1777 63.6918 -176.6078 62.3687 -175.7618 -56.0614 -119.0362 60.4806 118.6796 -61.8037 -0.2481 179.2686 -1.0862 178.982 179.3853 -0.5465 -179.0625 0.6623 0.4868 -179.7884 -179.6566 0.239 0.2779 -179.8265 -0.1579 179.8397 -179.8861 0.1114 56.9574 -60.2442 178.3419 -57.5656 -174.7672 63.8189 -179.8425 62.9559 -58.458 -179.9713 0.078 0.1335 -179.8173 179.9133 -0.1362 -0.0842 179.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2376.0096480103 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= 2.36D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.95D-07 NBFU= 585 Berny optimization. local minimum Step number 47 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00323 0.00508 0.00567 0.00593 0.00744 0.01590 0.01691 0.01883 0.02044 0.02217 0.02263 0.02282 0.02304 0.02316 0.02357 0.02627 0.02687 0.02724 0.04279 0.05047 0.05201 0.05313 0.05347 0.05567 0.05860 0.05952 0.06562 0.07208 0.08045 0.08481 0.09051 0.09641 0.11306 0.12796 0.13650 0.14974 0.15717 0.15975 0.16011 0.16042 0.16203 0.16980 0.17774 0.17924 0.19509 0.21514 0.21630 0.22382 0.23260 0.23601 0.23808 0.24218 0.24413 0.24757 0.24821 0.25015 0.25339 0.26479 0.27256 0.27766 0.29084 0.30669 0.31449 0.31943 0.32654 0.34028 0.34602 0.34698 0.34766 0.34886 0.34913 0.35182 0.35311 0.35858 0.35930 0.36005 0.36202 0.36325 0.40843 0.42967 0.43350 0.45989 0.46324 0.48043 0.48926 0.49203 0.50089 0.52838 0.52877 0.53875 0.54967 0.55955 0.58908 0.61876 0.65601 -1.72026903e-08 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 3.34115 3.33141 2.59869 2.60764 2.58023 2.58040 2.76602 2.52395 2.57276 2.75428 2.53789 2.49777 2.50945 2.57350 2.91168 2.88652 2.86957 2.05909 2.05959 2.05908 2.05938 2.05924 2.64232 2.64762 2.63394 2.62386 2.04759 2.90803 2.62121 2.04324 2.62747 2.04477 2.03757 2.05829 2.03857 2.06729 2.12393 1.91138 2.23832 1.79107 1.79049 1.90792 1.96653 1.86695 1.94480 1.86474 1.90851 1.94201 1.88663 1.87250 1.91896 1.95162 1.88989 1.86794 1.92279 1.86431 1.95567 1.94032 1.91025 2.15316 2.09399 2.03585 2.11649 2.02782 2.13886 2.13833 2.07760 2.06722 1.82785 1.97122 1.90974 1.96094 1.89227 1.89941 2.06482 2.10546 2.11290 2.06720 2.10678 2.10920 1.92715 2.14260 2.21339 2.07521 2.08668 2.12129 1.87647 1.90180 1.91751 1.89527 1.91842 1.95262 2.00447 2.12501 2.15368 2.26649 0.13618 -1.93708 -0.92440 1.13860 -3.04883 -3.02234 -0.01739 1.31313 -0.79560 -2.83018 -1.66424 2.51022 0.47564 0.02000 -3.13124 3.01347 -0.13778 0.00967 -3.12563 -0.01302 3.13871 0.00175 3.13693 -3.08364 -0.99401 1.10593 1.02710 3.11673 -1.06651 -1.07065 1.01899 3.11892 3.00171 -1.17192 0.97188 -1.09638 1.01317 -3.12622 0.98730 3.09685 -1.04253 -2.17367 0.98950 1.95746 -1.16255 -0.10002 3.06316 0.01071 -3.12600 3.13138 -0.00532 3.12671 -0.00542 0.00529 -3.12685 -3.13501 0.00376 0.00193 3.14070 -0.00186 -3.14095 3.13033 -0.00876 0.99245 -1.04659 3.11618 -0.99153 -3.03057 1.13220 -3.12929 1.11485 -1.00556 -3.14159 0.00181 0.00284 -3.13695 3.14157 -0.00184 -0.00253 3.13724 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00006 0.00000 0.00001 0.00005 -0.00008 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00004 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0.00006 -0.00024 -0.00024 -0.00023 0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00008 0.00012 0.00009 0.00003 -0.00000 -0.00005 -0.00008 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00014 0.00007 0.00013 0.00004 -0.00003 0.00003 0.00011 0.00003 0.00010 -0.00007 0.00003 -0.00006 0.00004 0.00014 0.00005 -0.00008 0.00001 -0.00007 -0.00004 0.00004 -0.00014 -0.00006 -0.00004 0.00004 0.00003 0.00005 -0.00005 -0.00002 -0.00005 -0.00003 0.00003 0.00005 0.00006 0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00006 0.00002 0.00011 0.00011 0.00010 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 -0.00006 -0.00004 -0.00002 -0.00001 0.00006 0.00004 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00005 0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00006 -0.00000 0.00006 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00081 0.00085 0.00084 -0.00045 -0.00045 -0.00047 0.00022 -0.00003 0.00002 0.00003 0.00004 0.00032 0.00033 0.00034 0.00007 -0.00003 -0.00020 -0.00029 -0.00001 0.00003 -0.00007 0.00003 0.00005 0.00000 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00007 -0.00007 0.00006 -0.00011 0.00002 -0.00006 0.00007 0.00018 0.00012 0.00006 -0.00000 -0.00009 -0.00007 0.00003 0.00005 -0.00005 -0.00009 0.00001 -0.00003 -0.00006 0.00003 -0.00007 0.00001 -0.00002 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 -0.00008 -0.00008 -0.00009 -0.00007 -0.00003 -0.00004 0.00000 0.00010 0.00006 0.00001 -0.00003 3.34116 3.33143 2.59868 2.60763 2.58024 2.58042 2.76597 2.52398 2.57277 2.75431 2.53790 2.49778 2.50945 2.57351 2.91168 2.88655 2.86959 2.05909 2.05960 2.05908 2.05940 2.05925 2.64234 2.64762 2.63395 2.62387 2.04759 2.90804 2.62122 2.04324 2.62747 2.04477 2.03757 2.05830 2.03857 2.06725 2.12394 1.91138 2.23827 1.79107 1.79049 1.90798 1.96656 1.86695 1.94473 1.86474 1.90850 1.94198 1.88662 1.87252 1.91897 1.95164 1.88988 1.86787 1.92279 1.86437 1.95567 1.94035 1.91023 2.15316 2.09399 2.03585 2.11647 2.02784 2.13886 2.13834 2.07760 2.06721 1.82788 1.97116 1.90979 1.96096 1.89226 1.89938 2.06483 2.10547 2.11288 2.06720 2.10677 2.10921 1.92716 2.14259 2.21339 2.07522 2.08668 2.12129 1.87646 1.90181 1.91750 1.89529 1.91841 1.95261 2.00447 2.12502 2.15368 2.26730 0.13703 -1.93623 -0.92485 1.13815 -3.04930 -3.02212 -0.01742 1.31315 -0.79557 -2.83014 -1.66392 2.51054 0.47598 0.02007 -3.13127 3.01327 -0.13807 0.00965 -3.12560 -0.01309 3.13874 0.00180 3.13693 -3.08367 -0.99406 1.10589 1.02711 3.11672 -1.06652 -1.07064 1.01897 3.11892 3.00172 -1.17196 0.97184 -1.09636 1.01316 -3.12623 0.98728 3.09679 -1.04260 -2.17375 0.98956 1.95735 -1.16252 -0.10008 3.06322 0.01089 -3.12587 3.13144 -0.00533 3.12662 -0.00550 0.00532 -3.12680 -3.13506 0.00368 0.00193 3.14067 -0.00192 -3.14091 3.13026 -0.00874 0.99243 -1.04661 3.11615 -0.99161 -3.03065 1.13211 -3.12937 1.11477 -1.00565 3.14152 0.00178 0.00280 -3.13695 -3.14152 -0.00178 -0.00253 3.13721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001678 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.853920e-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 1.7681 1.7629 1.3752 1.3799 1.3654 1.3655 1.4637 1.3356 1.3614 1.4575 1.343 1.3218 1.3279 1.3618 1.5408 1.5275 1.5185 1.0896 1.0899 1.0896 1.0898 1.0897 1.3983 1.4011 1.3938 1.3885 1.0835 1.5389 1.3871 1.0812 1.3904 1.082 1.0782 1.0892 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 118.447 121.6921 109.514 128.2464 102.6208 102.5876 109.3159 112.6741 106.9682 111.4288 106.8416 109.3496 111.269 108.096 107.2865 109.9482 111.8198 108.2824 107.0248 110.168 106.8173 112.0519 111.1724 109.4494 123.3668 119.9769 116.6455 121.2658 116.1858 122.5479 122.5171 119.0379 118.4429 104.7279 112.9425 109.4198 112.3538 108.4193 108.8279 118.3057 120.634 121.0601 118.442 120.7098 120.848 110.4178 122.7618 126.8177 118.9007 119.5582 121.541 107.514 108.9653 109.8652 108.5907 109.9171 111.8771 114.848 121.7542 123.3968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 129.8601 7.8028 -110.9862 -52.964 65.237 -174.6853 -173.1673 -0.9964 75.2366 -45.5845 -162.1571 -95.3542 143.8248 27.2522 1.146 -179.407 172.6591 -7.894 0.5539 -179.0856 -0.7458 179.8351 0.1 179.7328 -176.6797 -56.9527 63.3649 58.8487 178.5757 -61.1068 -61.3434 58.3836 178.7011 171.9853 -67.1461 55.6845 -62.8182 58.0504 -179.119 56.5679 177.4366 -59.7328 -124.5424 56.6944 112.1542 -66.609 -5.7308 175.5059 0.6136 -179.1064 179.4149 -0.3051 179.1475 -0.3108 0.3031 -179.1552 -179.6227 0.2157 0.1105 179.949 -0.1067 -179.9631 179.3547 -0.5017 56.8634 -59.9649 178.5441 -56.8104 -173.6387 64.8703 -179.2952 63.8764 -57.6146 180.0003 0.1037 0.1626 -179.734 -180.0014 -0.1056 -0.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0415305858 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 5.339134 0.000000 5.557292 6.288194 0.000000 6.106674 8.188003 2.158223 0.000000 6.509580 7.811517 2.713169 2.697500 0.000000 4.586079 6.044306 2.740489 3.509397 2.184829 0.000000 3.898853 6.535993 2.234772 2.234236 3.493216 2.736318 0.000000 4.058394 6.655713 6.195462 6.576288 8.256603 6.989662 4.819700 0.000000 4.041556 7.496145 7.063973 7.180276 8.846134 7.520415 5.374199 1.335100 0.000000 4.655581 6.562789 7.915005 8.566212 9.942167 8.379877 6.626358 2.173866 2.244541 0.000000 3.130356 6.032251 3.913024 4.260836 5.807274 4.653601 2.369552 2.455038 3.155940 4.318313 0.000000 4.208386 6.716745 4.995184 5.253528 7.131425 6.136062 3.724043 1.443145 2.423223 3.574888 1.531027 0.000000 4.177622 6.733620 2.836009 2.808718 4.718792 4.092065 1.433153 3.771396 4.463007 5.772175 1.519776 2.486178 0.000000 2.724982 4.524521 3.817709 4.850719 5.793840 4.283622 2.827024 2.975059 3.833566 4.242670 1.508593 2.512628 2.502912 0.000000 1.732895 3.976280 4.597756 5.665344 6.106826 4.225202 3.497184 3.656881 4.198596 4.365902 2.557343 3.611707 3.599862 1.391291 0.000000 3.991703 3.976323 3.641496 5.116902 5.987760 4.680294 3.489833 3.617237 4.741534 4.731483 2.507313 3.064471 3.068763 1.393484 2.372260 0.000000 5.037002 6.915865 1.357258 1.358803 2.345254 2.343036 1.334016 6.009064 6.657050 7.826874 3.576190 4.815337 2.380907 3.829827 4.490830 4.130583 0.000000 2.664307 2.689361 5.153626 6.572498 6.591318 4.596088 4.538338 4.684741 5.294021 4.942118 3.835560 4.761403 4.762040 2.433149 1.388357 2.760356 5.298573 0.000000 4.497542 2.698936 4.306174 6.095228 6.477530 5.023032 4.529779 4.651852 5.738898 5.273073 3.799410 4.351927 4.364881 2.434166 2.765804 1.382684 4.989436 2.409078 0.000000 4.419174 6.040023 6.785529 7.502925 8.968200 7.545777 5.672398 1.332860 2.181479 1.311352 3.348479 2.499655 4.716135 3.290060 3.764988 3.617721 6.798628 4.443823 4.317836 0.000000 3.955623 1.728932 5.013162 6.748930 6.757444 4.973804 4.960168 5.092376 5.960586 5.355992 4.303393 5.045080 5.055842 2.795606 2.385009 2.380158 5.504398 1.382304 1.385087 4.675351 0.000000 5.204223 7.129071 2.361712 2.345526 1.352872 1.351352 2.329586 7.079937 7.591035 8.732499 4.633613 6.035316 3.691497 4.670300 4.925127 5.089774 1.527783 5.555735 5.702366 7.822466 5.906249 0.000000 4.381809 7.392676 7.990063 8.318194 9.806800 8.302175 6.394658 2.057391 1.307138 1.345467 4.139078 3.444666 5.563151 4.437142 4.538429 5.235794 7.677153 5.383007 5.990717 2.062462 6.041034 8.537427 0.000000 2.560569 6.513379 4.547531 4.584556 6.015989 4.751813 2.594631 2.653297 2.867320 4.360473 1.091017 2.126250 2.118088 2.143383 2.657473 3.406480 3.922163 4.043045 4.575502 3.664930 4.810987 4.737761 3.888583 0.000000 4.855729 7.782711 5.391394 5.224008 7.378165 6.611329 3.991972 2.060016 2.599710 4.199648 2.165063 1.089080 2.676399 3.455242 4.519150 4.053583 5.047081 5.750451 5.383340 3.283153 6.095192 6.307942 3.799622 2.473261 0.000000 4.964770 6.552208 4.880803 5.384328 7.282726 6.415181 4.095761 2.060052 3.270476 3.917102 2.182679 1.089822 2.793715 2.769313 4.029323 2.787075 4.982174 4.980376 4.023464 2.666582 4.960983 6.315840 4.100841 3.051375 1.755755 0.000000 4.974214 6.637340 2.487035 2.853816 4.821539 4.429010 2.097473 4.107115 5.027729 6.079413 2.167368 2.736380 1.091994 2.796271 4.066027 2.833979 2.544590 5.040621 4.092698 4.889969 5.034744 4.020300 6.065794 3.040686 3.000111 2.598146 0.000000 4.772465 7.799214 3.567548 2.844274 5.130966 4.790403 2.068169 4.022553 4.511384 6.140405 2.153377 2.718615 1.091323 3.446522 4.483432 4.084815 2.885519 5.731278 5.416483 5.153052 6.105375 4.153707 5.737275 2.421504 2.450891 3.149592 1.767603 0.000000 4.865689 4.818717 3.499476 4.878318 6.092700 5.142112 3.626872 3.725531 4.962526 5.082298 2.692923 2.907560 2.914396 2.143737 3.360272 1.082822 4.123138 3.843022 2.119898 3.834261 3.353621 5.312678 5.576727 3.748485 3.770597 2.306630 2.336398 3.829541 0.000000 2.785366 2.838794 5.991466 7.346035 7.108332 4.993731 5.291952 5.435666 5.857874 5.418974 4.704504 5.656552 5.655535 3.408142 2.148542 3.841324 6.041616 1.080982 3.390420 5.147816 2.146530 6.075931 5.806423 4.723798 6.610323 5.967538 6.028077 6.578779 4.924003 0.000000 5.578266 2.858864 4.649380 6.570896 6.918987 5.678410 5.276950 5.382491 6.558770 5.946494 4.649453 5.032325 5.050416 3.407663 3.846508 2.142197 5.551803 3.391701 1.080751 4.951107 2.151883 6.312165 6.781437 5.518721 6.031809 4.499756 4.571970 6.082708 2.438279 4.288372 0.000000 4.888660 5.481004 6.552563 7.520673 8.903093 7.527516 5.791681 2.123039 3.208288 2.135921 3.615475 2.829758 4.836700 3.266888 3.864826 3.160502 6.780930 4.313104 3.685912 1.078884 4.220414 7.851832 3.120416 4.184555 3.731500 2.587618 4.787084 5.409948 3.285164 5.112006 4.145600 0.000000 5.184677 7.850586 3.312314 2.672253 2.002961 2.002399 2.622529 7.267716 7.596602 8.933488 4.869811 6.278450 3.985035 5.111292 5.262552 5.761060 2.184149 6.022813 6.467035 8.118619 6.574056 1.090677 8.579322 4.739934 6.429076 6.716339 4.533383 4.230914 6.024043 6.448043 7.171910 8.285645 0.000000 4.840778 8.135250 8.907640 9.134589 10.574916 9.020634 7.191288 3.096409 2.083791 2.134415 5.035766 4.429698 6.441261 5.355997 5.286319 6.236535 8.503019 6.088967 6.941381 3.104468 6.860728 9.272042 1.078860 4.619627 4.662900 5.145475 7.026638 6.541396 6.628405 6.362594 7.760215 4.133457 9.220939 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2651531 0.1589710 0.1210607 0 0 0 0 0 0 0 0 0 0 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 5.394167 0.000000 4.899980 5.581261 0.000000 5.921114 7.731968 2.181763 0.000000 5.941686 7.098888 2.733373 2.716668 0.000000 3.861991 5.818787 2.754730 3.544874 2.202509 0.000000 3.758089 6.637956 2.259842 2.256084 3.515067 2.759975 0.000000 4.246928 6.723990 5.899067 6.685073 8.141752 6.771462 4.871950 0.000000 4.134274 7.460133 6.761197 7.389980 8.731252 7.178489 5.392047 1.361444 0.000000 4.991794 6.611536 7.490695 8.620150 9.725509 8.113425 6.715809 2.193491 2.261510 0.000000 3.160470 6.085000 3.637376 4.313133 5.705223 4.486643 2.405179 2.475401 3.165101 4.367886 0.000000 4.312866 6.824387 4.822675 5.369833 7.096319 6.012907 3.766050 1.457503 2.462270 3.608447 1.540794 0.000000 4.127676 6.771222 2.809982 2.907018 4.764686 4.091691 1.463717 3.802795 4.513891 5.822158 1.527481 2.502845 0.000000 2.765385 4.567029 3.305574 4.704818 5.496191 4.077750 2.907511 2.981174 3.784752 4.260187 1.518512 2.546329 2.516726 0.000000 1.768060 4.010704 3.890408 5.403637 5.567126 3.738737 3.470502 3.749572 4.193669 4.525917 2.568383 3.683860 3.568651 1.398258 0.000000 4.038004 4.015073 3.222581 4.932923 5.750235 4.690653 3.674755 3.554935 4.648901 4.615041 2.528811 3.083747 3.135930 1.401059 2.382275 0.000000 4.652150 6.568703 1.375170 1.379906 2.366040 2.360608 1.335618 5.947678 6.603817 7.721769 3.492691 4.796179 2.405997 3.620053 4.123688 4.004547 0.000000 2.691419 2.719454 4.361530 6.197299 5.900765 4.105294 4.536248 4.777744 5.276215 5.093882 3.855991 4.848635 4.742698 2.448454 1.393822 2.777558 4.884660 0.000000 4.542215 2.731184 3.764278 5.780619 6.075133 5.000079 4.693016 4.619721 5.647100 5.172115 3.824478 4.397057 4.415751 2.445879 2.775650 1.388489 4.779436 2.423827 0.000000 4.751599 6.173003 6.410736 7.519677 8.789784 7.370795 5.772460 1.342993 2.208772 1.327944 3.400981 2.520199 4.753964 3.346211 3.968254 3.541731 6.707030 4.653397 4.285751 0.000000 3.987817 1.762905 4.287745 6.347412 6.136268 4.719635 5.037150 5.123315 5.896681 5.376866 4.322124 5.113483 5.064011 2.804136 2.387516 2.387473 5.157470 1.387084 1.390397 4.772241 0.000000 4.742717 6.787242 2.380420 2.369419 1.365401 1.365490 2.340639 7.017849 7.499813 8.633555 4.570875 6.019300 3.729477 4.506980 4.557226 5.030876 1.538861 5.125693 5.555777 7.755944 5.584300 0.000000 4.589565 7.352438 7.613427 8.482479 9.633807 7.951020 6.448564 2.094506 1.321760 1.361836 4.176619 3.494988 5.627229 4.410521 4.591848 5.120709 7.600238 5.410616 5.870652 2.099111 5.981242 8.432400 0.000000 2.572915 6.548086 4.258609 4.716484 5.912381 4.466578 2.568822 2.696927 2.886443 4.459527 1.089623 2.131023 2.117759 2.142335 2.654519 3.416404 3.835119 4.045877 4.586299 3.760933 4.813001 4.645528 3.959410 0.000000 4.897753 7.883968 5.367932 5.490575 7.460863 6.501688 4.010628 2.073401 2.653657 4.230607 2.169738 1.089890 2.713483 3.481795 4.557021 4.097923 5.114624 5.808550 5.444433 3.294393 6.155768 6.347181 3.857585 2.447856 0.000000 5.092386 6.719465 4.746487 5.408161 7.245433 6.384692 4.158890 2.062864 3.309313 3.929969 2.193024 1.089619 2.793097 2.832594 4.135855 2.844407 4.960860 5.116530 4.119163 2.658908 5.085146 6.316378 4.142410 3.056479 1.766412 0.000000 4.899853 6.615982 2.448773 2.746098 4.771647 4.445470 2.104755 4.179969 5.127232 6.135978 2.184205 2.824539 1.089776 2.777479 3.992710 2.874494 2.484764 4.968071 4.102476 4.937453 4.989017 3.988472 6.156650 3.047200 3.150282 2.678403 0.000000 4.761502 7.842183 3.689959 3.158922 5.328703 4.820043 2.062248 4.067113 4.616216 6.214192 2.173248 2.718326 1.089705 3.468834 4.480176 4.134963 3.029491 5.732999 5.457764 5.190500 6.119894 4.280665 5.851948 2.460678 2.472774 3.098881 1.779299 0.000000 4.909540 4.860614 3.338621 4.795841 6.039811 5.306645 3.867344 3.602738 4.852142 4.880528 2.710826 2.887560 3.021564 2.147265 3.369012 1.083536 4.141016 3.860974 2.129569 3.645860 3.364541 5.392738 5.422129 3.758459 3.807870 2.302118 2.462202 3.899792 0.000000 2.802897 2.864211 5.150525 6.928214 6.294413 4.356050 5.239602 5.563411 5.866110 5.651319 4.723240 5.753913 5.617085 3.423716 2.155840 3.858775 5.570429 1.081233 3.405602 5.420061 2.154213 5.546498 5.884387 4.725444 6.668790 6.113764 5.934006 6.566972 4.942190 0.000000 5.624117 2.879062 4.235132 6.259730 6.583751 5.783435 5.482446 5.324601 6.452894 5.777905 4.681221 5.073361 5.126305 3.423183 3.857687 2.152499 5.408903 3.404433 1.082045 4.854845 2.155666 6.240310 6.623185 5.535836 6.103556 4.590230 4.617121 6.140969 2.457264 4.300724 0.000000 5.267113 5.738186 6.183038 7.448201 8.714918 7.453137 5.920283 2.129190 3.235143 2.154562 3.679189 2.842190 4.864673 3.383087 4.147543 3.134771 6.682593 4.635276 3.736415 1.078234 4.436283 7.805675 3.156422 4.288371 3.727019 2.564914 4.812042 5.410163 3.089926 5.496449 4.108128 0.000000 4.974585 7.716221 3.330758 2.698073 2.015293 2.015998 2.625868 7.363129 7.689862 9.051275 4.934130 6.360531 4.053331 5.121894 5.136001 5.828840 2.191704 5.845016 6.469777 8.232370 6.461322 1.089202 8.692246 4.810150 6.531384 6.780796 4.497428 4.364747 6.170378 6.191869 7.212906 8.398339 0.000000 5.008472 8.028374 8.510870 9.333504 10.385502 8.601007 7.228641 3.134689 2.100378 2.153049 5.067339 4.482189 6.508345 5.305917 5.296475 6.100530 8.420459 6.060340 6.783291 3.140931 6.747355 9.144711 1.078765 4.684102 4.730112 5.190724 7.119291 6.676672 6.465936 6.379469 7.563511 4.169768 9.331059 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681701 0.1662939 0.1280991 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= 602 602 602 602 602 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 2354.0144711807 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 -0.0411625454 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 2357.0916718508 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 -0.0415555550 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 2355.5965938915 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 -0.0414155645 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 2355.8741688345 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 -0.0414361950 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 2356.8578847955 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 -0.0414701224 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 2357.4609608709 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 -0.0414883787 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 2357.8465875460 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 -0.0415029955 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 2358.5753517433 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 -0.0415304313 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 2359.5108353251 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 -0.0415630539 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 2361.6051880330 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 -0.0416247932 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 2367.6770134694 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 -0.0418151221 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 2419.0683050742 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 -0.0423424773 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 2376.7213841292 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 -0.0403795419 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 2367.7111724307 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 -0.0418075308 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 2421.4907469239 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 -0.0442326371 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 2389.3116417235 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 -0.0420792084 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 2353.4828409783 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 -0.0405526608 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 2366.9054359822 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 -0.0417336855 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 2419.2978647645 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 -0.0441873925 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 2378.7106979596 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 -0.0425265157 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 2351.2725611677 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 -0.0416387197 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 2366.7636420525 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 -0.0417334332 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 2381.4988046232 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 -0.0419495476 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 2383.1567015167 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 -0.0422610688 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 2370.7909462945 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 -0.0418361280 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 2400.4429542656 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 -0.0432174888 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 2384.0085302533 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 -0.0422736876 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 2385.7286881294 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 -0.0424306918 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 2409.3496306251 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 -0.0435493195 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 2396.2045526725 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 -0.0428266457 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 2386.6385668716 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 -0.0424615252 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 2382.8772424586 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 -0.0422604504 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 2433.6694615952 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 -0.0440895417 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 2390.0823059096 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 -0.0424703101 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 2386.9323129232 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 -0.0424616067 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 2384.7802794837 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 -0.0422617492 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 2386.1736713634 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 -0.0423912744 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 2387.4928655067 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 -0.0423659761 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 2388.5486338678 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 -0.0424634241 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 2389.6481535846 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 -0.0425105954 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 2389.7310183190 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 -0.0425144208 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 2389.9094588167 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 -0.0425236119 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 2389.9945037102 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 -0.0425235189 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 2390.0216100383 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 -0.0425242983 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 2390.0626220582 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 -0.0425249243 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 2389.9879917179 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 -0.0425217776 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= 1.07D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.99D-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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24214323762 -2061.40546467318 -0.163321435563 -2061.65174709743 -0.246282424241 -2061.66377189810 -0.012024800677 -2061.67140312334 -0.007631225237 -2061.67177620447 -0.000373081130 -2061.67181576237 -0.000039557905 -2061.67181788519 -0.000002122814 -2061.67181813831 -0.000000253119 -2061.67181818379 -0.000000045487 -2061.67181818503 -0.000000001233 -2061.67181818551 -0.000000000487 -2061.67181818559 -0.000000000072 -2061.67181818559 -0.000000000004 -2061.67181819 14 2.056128653015e+03 -9.618633024865e+03 3.124855450871e+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. -6.30655236e-01 -1.54031085e+00 -1.53448977e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000608243 -0.005007597 -0.014777077 -0.007479551 0.013047079 0.001730356 -0.003553096 0.007648598 0.011314410 0.010902538 -0.007576019 0.003816914 0.008158758 0.005886153 0.003941030 -0.008311860 0.007658433 -0.002674730 -0.000269526 0.004130609 -0.010399833 0.006635053 0.003920364 0.009804437 0.008926996 -0.010713163 -0.012267951 -0.014726227 0.002275269 -0.001456153 0.001054130 -0.001362213 -0.002646564 0.006381727 -0.002570596 0.006262077 -0.002965711 -0.011152038 0.008887506 0.000868238 -0.001038776 0.000877207 -0.001066828 0.002745979 0.006689544 0.001290835 -0.000599428 0.005081314 -0.003420913 -0.002797333 -0.005707849 -0.002215207 0.002936365 -0.004221457 0.000703356 0.000847116 0.004841640 0.000234907 0.009292917 0.014203089 0.003707560 -0.006745407 -0.001104369 0.002456916 -0.006858450 -0.007033195 -0.011449098 -0.007727936 -0.013025135 0.000234854 0.000780222 0.000628378 0.000375945 -0.000821792 -0.000816926 -0.000619954 0.000582265 -0.000194784 0.001259954 0.003142299 -0.000960550 0.001523754 0.000592959 -0.001199760 0.000454129 -0.000711790 0.000130413 -0.000196923 0.000192483 -0.000446360 -0.000388525 0.000957183 0.000693927 0.001256361 0.000094235 -0.000353099 -0.000248885 -0.000878532 0.000701788 -0.000121949 -0.000169458 -0.000318238 0.014777077 0.005689961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67648517241 -2061.67648974365 -0.000004571242 -2061.67648978666 -0.000000043006 -2061.67648979234 -0.000000005681 -2061.67648979482 -0.000000002484 -2061.67648979518 -0.000000000357 -2061.67648979515 0.000000000035 -2061.67648979519 -0.000000000044 -2061.67648980 8 2.055410485959e+03 -9.646463000050e+03 3.139421093919e+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) PT381481S Tue Aug 24 19:28:46 2021 -4.39303580e-01 -2.01382594e+00 -1.78934813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6764898 6.557E-9 6.173E-6 -11.811685,-2.4203524,14.2320374,-12.524824,-4.9207634,-7.0506253 C01 [X(C13H11Cl2F4N3O1)] 1.4647216 -1.6411122 1.6160417 -0.000003736 -0.000010027 -0.000000704 -0.000002548 0.000004511 -0.000007867 -0.000001420 -0.000002718 -0.000008816 0.000005311 0.000001549 -0.000004876 -0.000003181 0.000001048 -0.000012843 -0.000004199 0.000000858 -0.000010592 -0.000011127 -0.000004726 -0.000000011 0.000000569 -0.000013239 0.000014319 0.000010285 -0.000011442 0.000005706 -0.000001108 -0.000008340 0.000017719 -0.000002474 -0.000008472 0.000001793 0.000000449 0.000009831 0.000006161 0.000006232 0.000010477 -0.000005925 -0.000005534 -0.000001796 0.000003491 0.000003834 -0.000000797 -0.000006222 -0.000000448 0.000003928 -0.000005198 0.000001502 0.000013315 0.000002211 -0.000002569 -0.000004683 -0.000006649 -0.000005132 0.000001661 -0.000002433 0.000003382 0.000014756 -0.000001344 -0.000000514 -0.000001484 -0.000004483 0.000002266 -0.000005286 -0.000006612 -0.000006963 0.000004467 0.000001445 0.000000755 -0.000001401 0.000002700 0.000001777 -0.000000091 0.000009951 0.000004565 0.000001275 0.000005955 0.000005410 0.000004762 0.000004400 0.000003222 0.000002561 0.000005838 0.000002576 0.000008469 -0.000000002 -0.000003772 -0.000003893 -0.000005247 0.000002405 0.000004872 -0.000004567 0.000002320 0.000000914 0.000008081 -0.000001812 -0.000003145 -0.000007341 -0.000000321 -0.000007712 0.000011962 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-DEPAZ11 PAULAPLA Optimization tetraconazole CONF558 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 CONF558 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/CONF558/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 1.7681 1.7629 1.3752 1.3799 1.3654 1.3655 1.4637 1.3356 1.3614 1.4575 1.343 1.3218 1.3279 1.3618 1.5408 1.5275 1.5185 1.0896 1.0899 1.0896 1.0898 1.0897 1.3983 1.4011 1.3938 1.3885 1.0835 1.5389 1.3871 1.0812 1.3904 1.082 1.0782 1.0892 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 118.447 121.6921 109.514 128.2464 102.6208 102.5876 109.3159 112.6741 106.9682 111.4288 106.8416 109.3496 111.269 108.096 107.2865 109.9482 111.8198 108.2824 107.0248 110.168 106.8173 112.0519 111.1724 109.4494 123.3668 119.9769 116.6455 121.2658 116.1858 122.5479 122.5171 119.0379 118.4429 104.7279 112.9425 109.4198 112.3538 108.4193 108.8279 118.3057 120.634 121.0601 118.442 120.7098 120.848 110.4178 122.7618 126.8177 118.9007 119.5582 121.541 107.514 108.9653 109.8652 108.5907 109.9171 111.8771 114.848 121.7542 123.3968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 129.8601 7.8028 -110.9862 -52.964 65.237 -174.6853 -173.1673 -0.9964 75.2366 -45.5845 -162.1571 -95.3542 143.8248 27.2522 1.146 -179.407 172.6591 -7.894 0.5539 -179.0856 -0.7458 179.8351 0.1 179.7328 -176.6797 -56.9527 63.3649 58.8487 178.5757 -61.1068 -61.3434 58.3836 178.7011 171.9853 -67.1461 55.6845 -62.8182 58.0504 -179.119 56.5679 177.4366 -59.7328 -124.5424 56.6944 112.1542 -66.609 -5.7308 175.5059 0.6136 -179.1064 179.4149 -0.3051 179.1475 -0.3108 0.3031 -179.1552 -179.6227 0.2157 0.1105 179.949 -0.1067 -179.9631 179.3547 -0.5017 56.8634 -59.9649 178.5441 -56.8104 -173.6387 64.8703 -179.2952 63.8764 -57.6146 -179.9997 0.1037 0.1626 -179.734 179.9986 -0.1056 -0.1452 179.7506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00270 0.00396 0.00427 0.00522 0.00668 0.00789 0.01415 0.01673 0.01725 0.01741 0.02118 0.02255 0.02400 0.02471 0.02674 0.02920 0.03159 0.03678 0.04287 0.04560 0.04764 0.04971 0.05091 0.05453 0.05806 0.05898 0.07081 0.07277 0.07357 0.08371 0.09203 0.10030 0.10163 0.11151 0.11387 0.11887 0.11964 0.12512 0.12909 0.13942 0.14710 0.15009 0.15353 0.16610 0.17394 0.17721 0.18457 0.18861 0.19650 0.20092 0.20902 0.21066 0.21384 0.22160 0.22600 0.23436 0.24020 0.24632 0.24973 0.25157 0.25332 0.25666 0.27907 0.28258 0.28687 0.31186 0.32408 0.32988 0.33449 0.34002 0.34047 0.34257 0.34635 0.34880 0.35201 0.35407 0.35619 0.36251 0.36498 0.36869 0.37139 0.37255 0.37519 0.37868 0.39768 0.41738 0.41993 0.42768 0.44501 0.46519 0.48485 0.49302 0.50882 0.51423 0.54728 Angle between quadratic step and forces= 69.52 degrees. 1 2 0.00035405 0.00000015 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.34115 3.33141 2.59869 2.60764 2.58023 2.58040 2.76602 2.52395 2.57276 2.75428 2.53789 2.49777 2.50945 2.57350 2.91168 2.88652 2.86957 2.05909 2.05959 2.05908 2.05938 2.05924 2.64232 2.64762 2.63394 2.62386 2.04759 2.90803 2.62121 2.04324 2.62747 2.04477 2.03757 2.05829 2.03857 2.06729 2.12393 1.91138 2.23832 1.79107 1.79049 1.90792 1.96653 1.86695 1.94480 1.86474 1.90851 1.94201 1.88663 1.87250 1.91896 1.95162 1.88989 1.86794 1.92279 1.86431 1.95567 1.94032 1.91025 2.15316 2.09399 2.03585 2.11649 2.02782 2.13886 2.13833 2.07760 2.06722 1.82785 1.97122 1.90974 1.96094 1.89227 1.89941 2.06482 2.10546 2.11290 2.06720 2.10678 2.10920 1.92715 2.14260 2.21339 2.07521 2.08668 2.12129 1.87647 1.90180 1.91751 1.89527 1.91842 1.95262 2.00447 2.12501 2.15368 2.26649 0.13618 -1.93708 -0.92440 1.13860 -3.04883 -3.02234 -0.01739 1.31313 -0.79560 -2.83018 -1.66424 2.51022 0.47564 0.02000 -3.13124 3.01347 -0.13778 0.00967 -3.12563 -0.01302 3.13871 0.00175 3.13693 -3.08364 -0.99401 1.10593 1.02710 3.11673 -1.06651 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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 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00007 0.00000 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00007 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00075 0.00075 0.00076 -0.00032 -0.00031 -0.00035 0.00037 -0.00005 0.00007 0.00006 0.00008 0.00056 0.00056 0.00058 0.00011 -0.00004 -0.00034 -0.00048 -0.00002 0.00006 -0.00011 0.00004 0.00008 0.00000 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00006 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00010 -0.00012 -0.00013 0.00008 0.00014 0.00002 0.00009 0.00008 0.00015 0.00012 0.00007 0.00006 0.00000 -0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00007 0.00000 -0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00004 -0.00001 0.00009 0.00005 0.00001 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00007 0.00000 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00007 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00075 0.00075 0.00076 -0.00032 -0.00031 -0.00035 0.00037 -0.00005 0.00007 0.00006 0.00008 0.00056 0.00056 0.00058 0.00011 -0.00004 -0.00034 -0.00048 -0.00002 0.00006 -0.00011 0.00004 0.00008 0.00000 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00006 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00010 -0.00012 -0.00013 0.00008 0.00014 0.00002 0.00009 0.00008 0.00015 0.00012 0.00007 0.00006 0.00000 -0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00007 0.00000 -0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00004 -0.00001 0.00009 0.00005 0.00001 -0.00003 3.34115 3.33143 2.59868 2.60765 2.58023 2.58042 2.76599 2.52397 2.57278 2.75430 2.53790 2.49779 2.50944 2.57351 2.91168 2.88654 2.86960 2.05909 2.05960 2.05908 2.05939 2.05925 2.64233 2.64761 2.63395 2.62387 2.04759 2.90803 2.62122 2.04324 2.62747 2.04477 2.03757 2.05830 2.03857 2.06729 2.12394 1.91137 2.23826 1.79107 1.79049 1.90799 1.96654 1.86695 1.94474 1.86472 1.90850 1.94199 1.88662 1.87252 1.91898 1.95163 1.88986 1.86787 1.92280 1.86436 1.95570 1.94035 1.91022 2.15317 2.09398 2.03584 2.11648 2.02784 2.13886 2.13834 2.07761 2.06720 1.82787 1.97118 1.90979 1.96096 1.89225 1.89938 2.06483 2.10548 2.11288 2.06720 2.10677 2.10922 1.92716 2.14259 2.21339 2.07522 2.08668 2.12129 1.87646 1.90182 1.91751 1.89528 1.91841 1.95261 2.00447 2.12501 2.15368 2.26723 0.13694 -1.93631 -0.92472 1.13829 -3.04918 -3.02197 -0.01744 1.31319 -0.79554 -2.83009 -1.66368 2.51078 0.47622 0.02011 -3.13128 3.01313 -0.13826 0.00965 -3.12557 -0.01313 3.13876 0.00183 3.13693 -3.08368 -0.99406 1.10587 1.02709 3.11671 -1.06655 -1.07066 1.01896 3.11890 3.00165 -1.17200 0.97179 -1.09643 1.01311 -3.12629 0.98720 3.09674 -1.04266 -2.17360 0.98965 1.95748 -1.16246 -0.09994 3.06330 0.01083 -3.12593 3.13144 -0.00532 3.12667 -0.00545 0.00531 -3.12681 -3.13506 0.00369 0.00193 3.14068 -0.00191 -3.14092 3.13027 -0.00874 0.99247 -1.04658 3.11620 -0.99156 -3.03060 1.13217 -3.12931 1.11483 -1.00558 3.14153 0.00178 0.00279 -3.13696 -3.14153 -0.00179 -0.00253 3.13721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001565 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.221411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7681 1.7629 1.3752 1.3799 1.3654 1.3655 1.4637 1.3356 1.3614 1.4575 1.343 1.3218 1.3279 1.3618 1.5408 1.5275 1.5185 1.0896 1.0899 1.0896 1.0898 1.0897 1.3983 1.4011 1.3938 1.3885 1.0835 1.5389 1.3871 1.0812 1.3904 1.082 1.0782 1.0892 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 118.447 121.6921 109.514 128.2464 102.6208 102.5876 109.3159 112.6741 106.9682 111.4288 106.8416 109.3496 111.269 108.096 107.2865 109.9482 111.8198 108.2824 107.0248 110.168 106.8173 112.0519 111.1724 109.4494 123.3668 119.9769 116.6455 121.2658 116.1858 122.5479 122.5171 119.0379 118.4429 104.7279 112.9425 109.4198 112.3538 108.4193 108.8279 118.3057 120.634 121.0601 118.442 120.7098 120.848 110.4178 122.7618 126.8177 118.9007 119.5582 121.541 107.514 108.9653 109.8652 108.5907 109.9171 111.8771 114.848 121.7542 123.3968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 129.8601 7.8028 -110.9862 -52.964 65.237 -174.6853 -173.1673 -0.9964 75.2366 -45.5845 -162.1571 -95.3542 143.8248 27.2522 1.146 -179.407 172.6591 -7.894 0.5539 -179.0856 -0.7458 179.8351 0.1 179.7328 -176.6797 -56.9527 63.3649 58.8487 178.5757 -61.1068 -61.3434 58.3836 178.7011 171.9853 -67.1461 55.6845 -62.8182 58.0504 -179.119 56.5679 177.4366 -59.7328 -124.5424 56.6944 112.1542 -66.609 -5.7308 175.5059 0.6136 -179.1064 179.4149 -0.3051 179.1475 -0.3108 0.3031 -179.1552 -179.6227 0.2157 0.1105 179.949 -0.1067 -179.9631 179.3547 -0.5017 56.8634 -59.9649 178.5441 -56.8104 -173.6387 64.8703 -179.2952 63.8764 -57.6146 180.0003 0.1037 0.1626 -179.734 -180.0014 -0.1056 -0.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2389.9879917179 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 -0.0425217776 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.394167 0.000000 4.899980 5.581261 0.000000 5.921114 7.731968 2.181763 0.000000 5.941686 7.098888 2.733373 2.716668 0.000000 3.861991 5.818787 2.754730 3.544874 2.202509 0.000000 3.758089 6.637956 2.259842 2.256084 3.515067 2.759975 0.000000 4.246928 6.723990 5.899067 6.685073 8.141752 6.771462 4.871950 0.000000 4.134274 7.460133 6.761197 7.389980 8.731252 7.178489 5.392047 1.361444 0.000000 4.991794 6.611536 7.490695 8.620150 9.725509 8.113425 6.715809 2.193491 2.261510 0.000000 3.160470 6.085000 3.637376 4.313133 5.705223 4.486643 2.405179 2.475401 3.165101 4.367886 0.000000 4.312866 6.824387 4.822675 5.369833 7.096319 6.012907 3.766050 1.457503 2.462270 3.608447 1.540794 0.000000 4.127676 6.771222 2.809982 2.907018 4.764686 4.091691 1.463717 3.802795 4.513891 5.822158 1.527481 2.502845 0.000000 2.765385 4.567029 3.305574 4.704818 5.496191 4.077750 2.907511 2.981174 3.784752 4.260187 1.518512 2.546329 2.516726 0.000000 1.768060 4.010704 3.890408 5.403637 5.567126 3.738737 3.470502 3.749572 4.193669 4.525917 2.568383 3.683860 3.568651 1.398258 0.000000 4.038004 4.015073 3.222581 4.932923 5.750235 4.690653 3.674755 3.554935 4.648901 4.615041 2.528811 3.083747 3.135930 1.401059 2.382275 0.000000 4.652150 6.568703 1.375170 1.379906 2.366040 2.360608 1.335618 5.947678 6.603817 7.721769 3.492691 4.796179 2.405997 3.620053 4.123688 4.004547 0.000000 2.691419 2.719454 4.361530 6.197299 5.900765 4.105294 4.536248 4.777744 5.276215 5.093882 3.855991 4.848635 4.742698 2.448454 1.393822 2.777558 4.884660 0.000000 4.542215 2.731184 3.764278 5.780619 6.075133 5.000079 4.693016 4.619721 5.647100 5.172115 3.824478 4.397057 4.415751 2.445879 2.775650 1.388489 4.779436 2.423827 0.000000 4.751599 6.173003 6.410736 7.519677 8.789784 7.370795 5.772460 1.342993 2.208772 1.327944 3.400981 2.520199 4.753964 3.346211 3.968254 3.541731 6.707030 4.653397 4.285751 0.000000 3.987817 1.762905 4.287745 6.347412 6.136268 4.719635 5.037150 5.123315 5.896681 5.376866 4.322124 5.113483 5.064011 2.804136 2.387516 2.387473 5.157470 1.387084 1.390397 4.772241 0.000000 4.742717 6.787242 2.380420 2.369419 1.365401 1.365490 2.340639 7.017849 7.499813 8.633555 4.570875 6.019300 3.729477 4.506980 4.557226 5.030876 1.538861 5.125693 5.555777 7.755944 5.584300 0.000000 4.589565 7.352438 7.613427 8.482479 9.633807 7.951020 6.448564 2.094506 1.321760 1.361836 4.176619 3.494988 5.627229 4.410521 4.591848 5.120709 7.600238 5.410616 5.870652 2.099111 5.981242 8.432400 0.000000 2.572915 6.548086 4.258609 4.716484 5.912381 4.466578 2.568822 2.696927 2.886443 4.459527 1.089623 2.131023 2.117759 2.142335 2.654519 3.416404 3.835119 4.045877 4.586299 3.760933 4.813001 4.645528 3.959410 0.000000 4.897753 7.883968 5.367932 5.490575 7.460863 6.501688 4.010628 2.073401 2.653657 4.230607 2.169738 1.089890 2.713483 3.481795 4.557021 4.097923 5.114624 5.808550 5.444433 3.294393 6.155768 6.347181 3.857585 2.447856 0.000000 5.092386 6.719465 4.746487 5.408161 7.245433 6.384692 4.158890 2.062864 3.309313 3.929969 2.193024 1.089619 2.793097 2.832594 4.135855 2.844407 4.960860 5.116530 4.119163 2.658908 5.085146 6.316378 4.142410 3.056479 1.766412 0.000000 4.899853 6.615982 2.448773 2.746098 4.771647 4.445470 2.104755 4.179969 5.127232 6.135978 2.184205 2.824539 1.089776 2.777479 3.992710 2.874494 2.484764 4.968071 4.102476 4.937453 4.989017 3.988472 6.156650 3.047200 3.150282 2.678403 0.000000 4.761502 7.842183 3.689959 3.158922 5.328703 4.820043 2.062248 4.067113 4.616216 6.214192 2.173248 2.718326 1.089705 3.468834 4.480176 4.134963 3.029491 5.732999 5.457764 5.190500 6.119894 4.280665 5.851948 2.460678 2.472774 3.098881 1.779299 0.000000 4.909540 4.860614 3.338621 4.795841 6.039811 5.306645 3.867344 3.602738 4.852142 4.880528 2.710826 2.887560 3.021564 2.147265 3.369012 1.083536 4.141016 3.860974 2.129569 3.645860 3.364541 5.392738 5.422129 3.758459 3.807870 2.302118 2.462202 3.899792 0.000000 2.802897 2.864211 5.150525 6.928214 6.294413 4.356050 5.239602 5.563411 5.866110 5.651319 4.723240 5.753913 5.617085 3.423716 2.155840 3.858775 5.570429 1.081233 3.405602 5.420061 2.154213 5.546498 5.884387 4.725444 6.668790 6.113764 5.934006 6.566972 4.942190 0.000000 5.624117 2.879062 4.235132 6.259730 6.583751 5.783435 5.482446 5.324601 6.452894 5.777905 4.681221 5.073361 5.126305 3.423183 3.857687 2.152499 5.408903 3.404433 1.082045 4.854845 2.155666 6.240310 6.623185 5.535836 6.103556 4.590230 4.617121 6.140969 2.457264 4.300724 0.000000 5.267113 5.738186 6.183038 7.448201 8.714918 7.453137 5.920283 2.129190 3.235143 2.154562 3.679189 2.842190 4.864673 3.383087 4.147543 3.134771 6.682593 4.635276 3.736415 1.078234 4.436283 7.805675 3.156422 4.288371 3.727019 2.564914 4.812042 5.410163 3.089926 5.496449 4.108128 0.000000 4.974585 7.716221 3.330758 2.698073 2.015293 2.015998 2.625868 7.363129 7.689862 9.051275 4.934130 6.360531 4.053331 5.121894 5.136001 5.828840 2.191704 5.845016 6.469777 8.232370 6.461322 1.089202 8.692246 4.810150 6.531384 6.780796 4.497428 4.364747 6.170378 6.191869 7.212906 8.398339 0.000000 5.008472 8.028374 8.510870 9.333504 10.385502 8.601007 7.228641 3.134689 2.100378 2.153049 5.067339 4.482189 6.508345 5.305917 5.296475 6.100530 8.420459 6.060340 6.783291 3.140931 6.747355 9.144711 1.078765 4.684102 4.730112 5.190724 7.119291 6.676672 6.465936 6.379469 7.563511 4.169768 9.331059 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681701 0.1662939 0.1280991 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= 1.07D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.99D-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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67648979512 -2061.67648979507 0.000000000055 -2061.67648980 2 2.055410484962e+03 -9.646462999268e+03 3.139421094134e+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. 10525 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= 800000000 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= 2.17D+02 6.87D+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= 3.61D+01 1.13D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.96D-01 4.48D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.66D-03 3.39D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.32D-06 2.23D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.11D-08 1.09D-05. 48 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.76D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.36D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.954 6.469 310.474 13.516 -16.452 284.693 238.519 11.526 334.403 16.419 -20.231 316.261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79699.400S Tue Aug 24 20:24:19 2021 -4.39303538e-01 -2.01382556e+00 -1.78934858e+00 2.31953773e+02 6.46860898e+00 3.10474295e+02 1.35159500e+01 -1.64523242e+01 2.84692634e+02 -9.2456 -1.5729 0.0012 0.0014 0.0021 8.0784 20.6556 26.2789 28.0383 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 20.5303 26.1782 27.7099 31.9448 40.4715 59.1359 65.8146 82.1659 98.3518 124.9744 146.3079 166.9225 169.6660 205.8197 212.3581 233.9820 250.7547 301.6018 324.6818 356.7657 378.5187 386.0591 402.4794 413.9272 435.2864 455.6373 502.4368 539.7508 544.3467 564.4484 577.8892 598.3519 639.4910 663.1139 688.9644 695.3867 730.8228 742.3599 755.2419 811.7226 812.6966 842.5661 885.3138 887.9813 905.4575 906.9641 934.7707 952.4688 988.4643 997.2546 1015.6631 1036.5635 1050.5971 1053.3590 1074.7233 1087.4883 1103.4667 1118.3372 1124.9460 1161.0932 1169.3846 1200.7515 1223.0482 1235.9926 1262.0547 1275.9368 1283.6802 1303.4957 1314.4171 1330.0199 1332.3616 1361.5335 1378.0636 1402.8523 1412.2075 1417.8598 1424.7788 1436.7901 1482.6178 1496.0852 1508.3325 1510.6846 1536.1280 1596.3347 1625.0847 3084.0665 3090.8146 3104.2248 3142.5469 3147.6168 3149.1107 3187.3378 3209.1475 3216.8962 3262.2816 3271.4744 14.8582 8.9674 12.0046 9.7495 10.7009 6.3528 10.6505 9.3996 7.0601 9.5624 9.5002 7.0515 5.8750 9.0477 8.3728 6.6863 9.9054 6.2202 7.5014 6.4505 6.8803 5.4689 4.1921 4.5043 6.4327 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0.000001652 -0.000002435 0.000003362 0.000014761 -0.000001345 -0.000000501 -0.000001507 -0.000004485 0.000002271 -0.000005285 -0.000006612 -0.000006967 0.000004473 0.000001451 0.000000755 -0.000001401 0.000002697 0.000001775 -0.000000089 0.000009950 0.000004564 0.000001275 0.000005952 0.000005410 0.000004763 0.000004400 0.000003223 0.000002560 0.000005838 0.000002576 0.000008469 -0.000000006 -0.000003771 -0.000003895 -0.000005246 0.000002407 0.000004869 -0.000004573 0.000002322 0.000000915 0.000008083 -0.000001813 -0.000003145 -0.000007341 -0.000000320 -0.000007713 0.000011961 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 24-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/CONF558/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 CONF558 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 2389.9879917179 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 -0.0425217776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394167 0.000000 4.899980 5.581261 0.000000 5.921114 7.731968 2.181763 0.000000 5.941686 7.098888 2.733373 2.716668 0.000000 3.861991 5.818787 2.754730 3.544874 2.202509 0.000000 3.758089 6.637956 2.259842 2.256084 3.515067 2.759975 0.000000 4.246928 6.723990 5.899067 6.685073 8.141752 6.771462 4.871950 0.000000 4.134274 7.460133 6.761197 7.389980 8.731252 7.178489 5.392047 1.361444 0.000000 4.991794 6.611536 7.490695 8.620150 9.725509 8.113425 6.715809 2.193491 2.261510 0.000000 3.160470 6.085000 3.637376 4.313133 5.705223 4.486643 2.405179 2.475401 3.165101 4.367886 0.000000 4.312866 6.824387 4.822675 5.369833 7.096319 6.012907 3.766050 1.457503 2.462270 3.608447 1.540794 0.000000 4.127676 6.771222 2.809982 2.907018 4.764686 4.091691 1.463717 3.802795 4.513891 5.822158 1.527481 2.502845 0.000000 2.765385 4.567029 3.305574 4.704818 5.496191 4.077750 2.907511 2.981174 3.784752 4.260187 1.518512 2.546329 2.516726 0.000000 1.768060 4.010704 3.890408 5.403637 5.567126 3.738737 3.470502 3.749572 4.193669 4.525917 2.568383 3.683860 3.568651 1.398258 0.000000 4.038004 4.015073 3.222581 4.932923 5.750235 4.690653 3.674755 3.554935 4.648901 4.615041 2.528811 3.083747 3.135930 1.401059 2.382275 0.000000 4.652150 6.568703 1.375170 1.379906 2.366040 2.360608 1.335618 5.947678 6.603817 7.721769 3.492691 4.796179 2.405997 3.620053 4.123688 4.004547 0.000000 2.691419 2.719454 4.361530 6.197299 5.900765 4.105294 4.536248 4.777744 5.276215 5.093882 3.855991 4.848635 4.742698 2.448454 1.393822 2.777558 4.884660 0.000000 4.542215 2.731184 3.764278 5.780619 6.075133 5.000079 4.693016 4.619721 5.647100 5.172115 3.824478 4.397057 4.415751 2.445879 2.775650 1.388489 4.779436 2.423827 0.000000 4.751599 6.173003 6.410736 7.519677 8.789784 7.370795 5.772460 1.342993 2.208772 1.327944 3.400981 2.520199 4.753964 3.346211 3.968254 3.541731 6.707030 4.653397 4.285751 0.000000 3.987817 1.762905 4.287745 6.347412 6.136268 4.719635 5.037150 5.123315 5.896681 5.376866 4.322124 5.113483 5.064011 2.804136 2.387516 2.387473 5.157470 1.387084 1.390397 4.772241 0.000000 4.742717 6.787242 2.380420 2.369419 1.365401 1.365490 2.340639 7.017849 7.499813 8.633555 4.570875 6.019300 3.729477 4.506980 4.557226 5.030876 1.538861 5.125693 5.555777 7.755944 5.584300 0.000000 4.589565 7.352438 7.613427 8.482479 9.633807 7.951020 6.448564 2.094506 1.321760 1.361836 4.176619 3.494988 5.627229 4.410521 4.591848 5.120709 7.600238 5.410616 5.870652 2.099111 5.981242 8.432400 0.000000 2.572915 6.548086 4.258609 4.716484 5.912381 4.466578 2.568822 2.696927 2.886443 4.459527 1.089623 2.131023 2.117759 2.142335 2.654519 3.416404 3.835119 4.045877 4.586299 3.760933 4.813001 4.645528 3.959410 0.000000 4.897753 7.883968 5.367932 5.490575 7.460863 6.501688 4.010628 2.073401 2.653657 4.230607 2.169738 1.089890 2.713483 3.481795 4.557021 4.097923 5.114624 5.808550 5.444433 3.294393 6.155768 6.347181 3.857585 2.447856 0.000000 5.092386 6.719465 4.746487 5.408161 7.245433 6.384692 4.158890 2.062864 3.309313 3.929969 2.193024 1.089619 2.793097 2.832594 4.135855 2.844407 4.960860 5.116530 4.119163 2.658908 5.085146 6.316378 4.142410 3.056479 1.766412 0.000000 4.899853 6.615982 2.448773 2.746098 4.771647 4.445470 2.104755 4.179969 5.127232 6.135978 2.184205 2.824539 1.089776 2.777479 3.992710 2.874494 2.484764 4.968071 4.102476 4.937453 4.989017 3.988472 6.156650 3.047200 3.150282 2.678403 0.000000 4.761502 7.842183 3.689959 3.158922 5.328703 4.820043 2.062248 4.067113 4.616216 6.214192 2.173248 2.718326 1.089705 3.468834 4.480176 4.134963 3.029491 5.732999 5.457764 5.190500 6.119894 4.280665 5.851948 2.460678 2.472774 3.098881 1.779299 0.000000 4.909540 4.860614 3.338621 4.795841 6.039811 5.306645 3.867344 3.602738 4.852142 4.880528 2.710826 2.887560 3.021564 2.147265 3.369012 1.083536 4.141016 3.860974 2.129569 3.645860 3.364541 5.392738 5.422129 3.758459 3.807870 2.302118 2.462202 3.899792 0.000000 2.802897 2.864211 5.150525 6.928214 6.294413 4.356050 5.239602 5.563411 5.866110 5.651319 4.723240 5.753913 5.617085 3.423716 2.155840 3.858775 5.570429 1.081233 3.405602 5.420061 2.154213 5.546498 5.884387 4.725444 6.668790 6.113764 5.934006 6.566972 4.942190 0.000000 5.624117 2.879062 4.235132 6.259730 6.583751 5.783435 5.482446 5.324601 6.452894 5.777905 4.681221 5.073361 5.126305 3.423183 3.857687 2.152499 5.408903 3.404433 1.082045 4.854845 2.155666 6.240310 6.623185 5.535836 6.103556 4.590230 4.617121 6.140969 2.457264 4.300724 0.000000 5.267113 5.738186 6.183038 7.448201 8.714918 7.453137 5.920283 2.129190 3.235143 2.154562 3.679189 2.842190 4.864673 3.383087 4.147543 3.134771 6.682593 4.635276 3.736415 1.078234 4.436283 7.805675 3.156422 4.288371 3.727019 2.564914 4.812042 5.410163 3.089926 5.496449 4.108128 0.000000 4.974585 7.716221 3.330758 2.698073 2.015293 2.015998 2.625868 7.363129 7.689862 9.051275 4.934130 6.360531 4.053331 5.121894 5.136001 5.828840 2.191704 5.845016 6.469777 8.232370 6.461322 1.089202 8.692246 4.810150 6.531384 6.780796 4.497428 4.364747 6.170378 6.191869 7.212906 8.398339 0.000000 5.008472 8.028374 8.510870 9.333504 10.385502 8.601007 7.228641 3.134689 2.100378 2.153049 5.067339 4.482189 6.508345 5.305917 5.296475 6.100530 8.420459 6.060340 6.783291 3.140931 6.747355 9.144711 1.078765 4.684102 4.730112 5.190724 7.119291 6.676672 6.465936 6.379469 7.563511 4.169768 9.331059 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681701 0.1662939 0.1280991 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= 1.07D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.99D-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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67648979527 -2061.67648979515 0.000000000120 -2061.67648980 2 2.055410485191e+03 -9.646462998688e+03 3.139421093324e+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. PT1392.100S Tue Aug 24 20:25:22 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF558 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6764898 RMSD=6.496e-10 Dipole=1.4647214,-1.6411119,1.6160421 Quadrupole=-11.8116825,-2.4203536,14.2320362,-12.5248234,-4.9207638,-7.0506247 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7549522376 -0.1860447907 -2.4559451334 0 -2.5690453624 3.7151170498 0.7978282394 0 2.3406491414 1.0810188022 1.1247825043 0 4.1369283949 -0.132811524 0.879659804 0 4.2688046779 2.2483642663 -0.4214539334 0 2.4147362506 1.8161629282 -1.529009355 0 2.2974023193 -0.659904633 -0.3154262195 0 -1.9060167414 -2.9710035904 0.5366206528 0 -2.2127500419 -3.5979815952 -0.6322860357 0 -4.0701516591 -2.7043466914 0.2982537595 0 0.17399472 -1.6800912129 0.1695933868 0 -0.5261887039 -2.7940192503 0.9714372416 0 1.6359839146 -1.5885624602 0.6024990842 0 -0.5269648628 -0.3389677777 0.2957796366 0 -0.9699289096 0.4036556093 -0.8030462758 0 -0.7355538552 0.2256005331 1.560975313 0 3.029210092 0.3313013248 0.2001744355 0 -1.5955196987 1.6418825909 -0.6682468986 0 -1.354631645 1.4559944677 1.7364060569 0 -3.0190645014 -2.4357011649 1.0640737561 0 -1.7795030621 2.1502351831 0.6091449879 0 3.5071685352 1.2427435145 -0.9439070554 0 -3.5185815538 -3.4151400416 -0.7240674939 0 0.1728515425 -1.9912123078 -0.8746670827 0 -0.0026933502 -3.7393961166 0.8297493615 0 -0.5487268316 -2.572286747 2.0380192141 0 1.7374573163 -1.2380432157 1.629364144 0 2.1389688959 -2.5493179511 0.4956742835 0 -0.3949154214 -0.3105457754 2.4387923098 0 -1.9251975699 2.1903733147 -1.5397605933 0 -1.5003076134 1.8649731329 2.7275343401 0 -3.0180163274 -1.8802511212 1.9882291174 0 4.0809212025 0.6924879808 -1.6884798867 0 -4.0905967605 -3.8103423271 -1.5488997994 Gaussian 16 24-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/CONF558/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 CONF558 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 2389.9879917179 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 -0.0425217776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394167 0.000000 4.899980 5.581261 0.000000 5.921114 7.731968 2.181763 0.000000 5.941686 7.098888 2.733373 2.716668 0.000000 3.861991 5.818787 2.754730 3.544874 2.202509 0.000000 3.758089 6.637956 2.259842 2.256084 3.515067 2.759975 0.000000 4.246928 6.723990 5.899067 6.685073 8.141752 6.771462 4.871950 0.000000 4.134274 7.460133 6.761197 7.389980 8.731252 7.178489 5.392047 1.361444 0.000000 4.991794 6.611536 7.490695 8.620150 9.725509 8.113425 6.715809 2.193491 2.261510 0.000000 3.160470 6.085000 3.637376 4.313133 5.705223 4.486643 2.405179 2.475401 3.165101 4.367886 0.000000 4.312866 6.824387 4.822675 5.369833 7.096319 6.012907 3.766050 1.457503 2.462270 3.608447 1.540794 0.000000 4.127676 6.771222 2.809982 2.907018 4.764686 4.091691 1.463717 3.802795 4.513891 5.822158 1.527481 2.502845 0.000000 2.765385 4.567029 3.305574 4.704818 5.496191 4.077750 2.907511 2.981174 3.784752 4.260187 1.518512 2.546329 2.516726 0.000000 1.768060 4.010704 3.890408 5.403637 5.567126 3.738737 3.470502 3.749572 4.193669 4.525917 2.568383 3.683860 3.568651 1.398258 0.000000 4.038004 4.015073 3.222581 4.932923 5.750235 4.690653 3.674755 3.554935 4.648901 4.615041 2.528811 3.083747 3.135930 1.401059 2.382275 0.000000 4.652150 6.568703 1.375170 1.379906 2.366040 2.360608 1.335618 5.947678 6.603817 7.721769 3.492691 4.796179 2.405997 3.620053 4.123688 4.004547 0.000000 2.691419 2.719454 4.361530 6.197299 5.900765 4.105294 4.536248 4.777744 5.276215 5.093882 3.855991 4.848635 4.742698 2.448454 1.393822 2.777558 4.884660 0.000000 4.542215 2.731184 3.764278 5.780619 6.075133 5.000079 4.693016 4.619721 5.647100 5.172115 3.824478 4.397057 4.415751 2.445879 2.775650 1.388489 4.779436 2.423827 0.000000 4.751599 6.173003 6.410736 7.519677 8.789784 7.370795 5.772460 1.342993 2.208772 1.327944 3.400981 2.520199 4.753964 3.346211 3.968254 3.541731 6.707030 4.653397 4.285751 0.000000 3.987817 1.762905 4.287745 6.347412 6.136268 4.719635 5.037150 5.123315 5.896681 5.376866 4.322124 5.113483 5.064011 2.804136 2.387516 2.387473 5.157470 1.387084 1.390397 4.772241 0.000000 4.742717 6.787242 2.380420 2.369419 1.365401 1.365490 2.340639 7.017849 7.499813 8.633555 4.570875 6.019300 3.729477 4.506980 4.557226 5.030876 1.538861 5.125693 5.555777 7.755944 5.584300 0.000000 4.589565 7.352438 7.613427 8.482479 9.633807 7.951020 6.448564 2.094506 1.321760 1.361836 4.176619 3.494988 5.627229 4.410521 4.591848 5.120709 7.600238 5.410616 5.870652 2.099111 5.981242 8.432400 0.000000 2.572915 6.548086 4.258609 4.716484 5.912381 4.466578 2.568822 2.696927 2.886443 4.459527 1.089623 2.131023 2.117759 2.142335 2.654519 3.416404 3.835119 4.045877 4.586299 3.760933 4.813001 4.645528 3.959410 0.000000 4.897753 7.883968 5.367932 5.490575 7.460863 6.501688 4.010628 2.073401 2.653657 4.230607 2.169738 1.089890 2.713483 3.481795 4.557021 4.097923 5.114624 5.808550 5.444433 3.294393 6.155768 6.347181 3.857585 2.447856 0.000000 5.092386 6.719465 4.746487 5.408161 7.245433 6.384692 4.158890 2.062864 3.309313 3.929969 2.193024 1.089619 2.793097 2.832594 4.135855 2.844407 4.960860 5.116530 4.119163 2.658908 5.085146 6.316378 4.142410 3.056479 1.766412 0.000000 4.899853 6.615982 2.448773 2.746098 4.771647 4.445470 2.104755 4.179969 5.127232 6.135978 2.184205 2.824539 1.089776 2.777479 3.992710 2.874494 2.484764 4.968071 4.102476 4.937453 4.989017 3.988472 6.156650 3.047200 3.150282 2.678403 0.000000 4.761502 7.842183 3.689959 3.158922 5.328703 4.820043 2.062248 4.067113 4.616216 6.214192 2.173248 2.718326 1.089705 3.468834 4.480176 4.134963 3.029491 5.732999 5.457764 5.190500 6.119894 4.280665 5.851948 2.460678 2.472774 3.098881 1.779299 0.000000 4.909540 4.860614 3.338621 4.795841 6.039811 5.306645 3.867344 3.602738 4.852142 4.880528 2.710826 2.887560 3.021564 2.147265 3.369012 1.083536 4.141016 3.860974 2.129569 3.645860 3.364541 5.392738 5.422129 3.758459 3.807870 2.302118 2.462202 3.899792 0.000000 2.802897 2.864211 5.150525 6.928214 6.294413 4.356050 5.239602 5.563411 5.866110 5.651319 4.723240 5.753913 5.617085 3.423716 2.155840 3.858775 5.570429 1.081233 3.405602 5.420061 2.154213 5.546498 5.884387 4.725444 6.668790 6.113764 5.934006 6.566972 4.942190 0.000000 5.624117 2.879062 4.235132 6.259730 6.583751 5.783435 5.482446 5.324601 6.452894 5.777905 4.681221 5.073361 5.126305 3.423183 3.857687 2.152499 5.408903 3.404433 1.082045 4.854845 2.155666 6.240310 6.623185 5.535836 6.103556 4.590230 4.617121 6.140969 2.457264 4.300724 0.000000 5.267113 5.738186 6.183038 7.448201 8.714918 7.453137 5.920283 2.129190 3.235143 2.154562 3.679189 2.842190 4.864673 3.383087 4.147543 3.134771 6.682593 4.635276 3.736415 1.078234 4.436283 7.805675 3.156422 4.288371 3.727019 2.564914 4.812042 5.410163 3.089926 5.496449 4.108128 0.000000 4.974585 7.716221 3.330758 2.698073 2.015293 2.015998 2.625868 7.363129 7.689862 9.051275 4.934130 6.360531 4.053331 5.121894 5.136001 5.828840 2.191704 5.845016 6.469777 8.232370 6.461322 1.089202 8.692246 4.810150 6.531384 6.780796 4.497428 4.364747 6.170378 6.191869 7.212906 8.398339 0.000000 5.008472 8.028374 8.510870 9.333504 10.385502 8.601007 7.228641 3.134689 2.100378 2.153049 5.067339 4.482189 6.508345 5.305917 5.296475 6.100530 8.420459 6.060340 6.783291 3.140931 6.747355 9.144711 1.078765 4.684102 4.730112 5.190724 7.119291 6.676672 6.465936 6.379469 7.563511 4.169768 9.331059 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681701 0.1662939 0.1280991 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= 1.07D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.99D-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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67648979527 -2061.67648979520 0.000000000066 -2061.67648980 2 2.055410485191e+03 -9.646462998688e+03 3.139421093325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9944 248.24 0.0078 0.000 93 95 0.24108 93 96 -0.32941 94 95 0.49705 94 96 0.28769 -2061.49294723 2 Singlet-A 5.5257 224.38 0.1050 0.000 93 95 0.31950 93 96 0.13709 94 95 -0.35141 94 96 0.49787 3 Singlet-A 5.6885 217.96 0.0001 0.000 94 97 0.40481 94 98 0.56412 4 Singlet-A 5.8719 211.15 0.0026 0.000 92 95 0.70048 5 Singlet-A 5.9798 207.34 0.0435 0.000 92 96 -0.11317 93 95 -0.17192 93 96 -0.15686 94 97 0.52548 94 98 -0.37007 6 Singlet-A 5.9856 207.14 0.0001 0.000 92 96 0.16154 93 97 0.38313 93 98 0.54395 7 Singlet-A 5.9875 207.07 0.0047 0.000 92 96 0.66494 93 95 -0.10331 93 98 -0.13935 8 Singlet-A 6.0989 203.29 0.3842 0.000 93 95 0.45779 93 96 -0.27000 94 95 -0.18603 94 96 -0.35816 9 Singlet-A 6.1358 202.07 0.5090 0.000 93 95 0.25734 93 96 0.49518 94 95 0.26995 94 96 -0.11707 94 97 0.20017 94 98 -0.13003 10 Singlet-A 6.3111 196.45 0.0018 0.000 94 99 0.67468 94 101 -0.10350 PT38277.200S Tue Aug 24 20:52:06 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF558 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6764898 RMSD=6.225e-10 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7549522376 -0.1860447907 -2.4559451334 0 -2.5690453624 3.7151170498 0.7978282394 0 2.3406491414 1.0810188022 1.1247825043 0 4.1369283949 -0.132811524 0.879659804 0 4.2688046779 2.2483642663 -0.4214539334 0 2.4147362506 1.8161629282 -1.529009355 0 2.2974023193 -0.659904633 -0.3154262195 0 -1.9060167414 -2.9710035904 0.5366206528 0 -2.2127500419 -3.5979815952 -0.6322860357 0 -4.0701516591 -2.7043466914 0.2982537595 0 0.17399472 -1.6800912129 0.1695933868 0 -0.5261887039 -2.7940192503 0.9714372416 0 1.6359839146 -1.5885624602 0.6024990842 0 -0.5269648628 -0.3389677777 0.2957796366 0 -0.9699289096 0.4036556093 -0.8030462758 0 -0.7355538552 0.2256005331 1.560975313 0 3.029210092 0.3313013248 0.2001744355 0 -1.5955196987 1.6418825909 -0.6682468986 0 -1.354631645 1.4559944677 1.7364060569 0 -3.0190645014 -2.4357011649 1.0640737561 0 -1.7795030621 2.1502351831 0.6091449879 0 3.5071685352 1.2427435145 -0.9439070554 0 -3.5185815538 -3.4151400416 -0.7240674939 0 0.1728515425 -1.9912123078 -0.8746670827 0 -0.0026933502 -3.7393961166 0.8297493615 0 -0.5487268316 -2.572286747 2.0380192141 0 1.7374573163 -1.2380432157 1.629364144 0 2.1389688959 -2.5493179511 0.4956742835 0 -0.3949154214 -0.3105457754 2.4387923098 0 -1.9251975699 2.1903733147 -1.5397605933 0 -1.5003076134 1.8649731329 2.7275343401 0 -3.0180163274 -1.8802511212 1.9882291174 0 4.0809212025 0.6924879808 -1.6884798867 0 -4.0905967605 -3.8103423271 -1.5488997994 Gaussian 16 24-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/CONF558/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 CONF558 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 2389.9879917179 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 -0.0425217776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394167 0.000000 4.899980 5.581261 0.000000 5.921114 7.731968 2.181763 0.000000 5.941686 7.098888 2.733373 2.716668 0.000000 3.861991 5.818787 2.754730 3.544874 2.202509 0.000000 3.758089 6.637956 2.259842 2.256084 3.515067 2.759975 0.000000 4.246928 6.723990 5.899067 6.685073 8.141752 6.771462 4.871950 0.000000 4.134274 7.460133 6.761197 7.389980 8.731252 7.178489 5.392047 1.361444 0.000000 4.991794 6.611536 7.490695 8.620150 9.725509 8.113425 6.715809 2.193491 2.261510 0.000000 3.160470 6.085000 3.637376 4.313133 5.705223 4.486643 2.405179 2.475401 3.165101 4.367886 0.000000 4.312866 6.824387 4.822675 5.369833 7.096319 6.012907 3.766050 1.457503 2.462270 3.608447 1.540794 0.000000 4.127676 6.771222 2.809982 2.907018 4.764686 4.091691 1.463717 3.802795 4.513891 5.822158 1.527481 2.502845 0.000000 2.765385 4.567029 3.305574 4.704818 5.496191 4.077750 2.907511 2.981174 3.784752 4.260187 1.518512 2.546329 2.516726 0.000000 1.768060 4.010704 3.890408 5.403637 5.567126 3.738737 3.470502 3.749572 4.193669 4.525917 2.568383 3.683860 3.568651 1.398258 0.000000 4.038004 4.015073 3.222581 4.932923 5.750235 4.690653 3.674755 3.554935 4.648901 4.615041 2.528811 3.083747 3.135930 1.401059 2.382275 0.000000 4.652150 6.568703 1.375170 1.379906 2.366040 2.360608 1.335618 5.947678 6.603817 7.721769 3.492691 4.796179 2.405997 3.620053 4.123688 4.004547 0.000000 2.691419 2.719454 4.361530 6.197299 5.900765 4.105294 4.536248 4.777744 5.276215 5.093882 3.855991 4.848635 4.742698 2.448454 1.393822 2.777558 4.884660 0.000000 4.542215 2.731184 3.764278 5.780619 6.075133 5.000079 4.693016 4.619721 5.647100 5.172115 3.824478 4.397057 4.415751 2.445879 2.775650 1.388489 4.779436 2.423827 0.000000 4.751599 6.173003 6.410736 7.519677 8.789784 7.370795 5.772460 1.342993 2.208772 1.327944 3.400981 2.520199 4.753964 3.346211 3.968254 3.541731 6.707030 4.653397 4.285751 0.000000 3.987817 1.762905 4.287745 6.347412 6.136268 4.719635 5.037150 5.123315 5.896681 5.376866 4.322124 5.113483 5.064011 2.804136 2.387516 2.387473 5.157470 1.387084 1.390397 4.772241 0.000000 4.742717 6.787242 2.380420 2.369419 1.365401 1.365490 2.340639 7.017849 7.499813 8.633555 4.570875 6.019300 3.729477 4.506980 4.557226 5.030876 1.538861 5.125693 5.555777 7.755944 5.584300 0.000000 4.589565 7.352438 7.613427 8.482479 9.633807 7.951020 6.448564 2.094506 1.321760 1.361836 4.176619 3.494988 5.627229 4.410521 4.591848 5.120709 7.600238 5.410616 5.870652 2.099111 5.981242 8.432400 0.000000 2.572915 6.548086 4.258609 4.716484 5.912381 4.466578 2.568822 2.696927 2.886443 4.459527 1.089623 2.131023 2.117759 2.142335 2.654519 3.416404 3.835119 4.045877 4.586299 3.760933 4.813001 4.645528 3.959410 0.000000 4.897753 7.883968 5.367932 5.490575 7.460863 6.501688 4.010628 2.073401 2.653657 4.230607 2.169738 1.089890 2.713483 3.481795 4.557021 4.097923 5.114624 5.808550 5.444433 3.294393 6.155768 6.347181 3.857585 2.447856 0.000000 5.092386 6.719465 4.746487 5.408161 7.245433 6.384692 4.158890 2.062864 3.309313 3.929969 2.193024 1.089619 2.793097 2.832594 4.135855 2.844407 4.960860 5.116530 4.119163 2.658908 5.085146 6.316378 4.142410 3.056479 1.766412 0.000000 4.899853 6.615982 2.448773 2.746098 4.771647 4.445470 2.104755 4.179969 5.127232 6.135978 2.184205 2.824539 1.089776 2.777479 3.992710 2.874494 2.484764 4.968071 4.102476 4.937453 4.989017 3.988472 6.156650 3.047200 3.150282 2.678403 0.000000 4.761502 7.842183 3.689959 3.158922 5.328703 4.820043 2.062248 4.067113 4.616216 6.214192 2.173248 2.718326 1.089705 3.468834 4.480176 4.134963 3.029491 5.732999 5.457764 5.190500 6.119894 4.280665 5.851948 2.460678 2.472774 3.098881 1.779299 0.000000 4.909540 4.860614 3.338621 4.795841 6.039811 5.306645 3.867344 3.602738 4.852142 4.880528 2.710826 2.887560 3.021564 2.147265 3.369012 1.083536 4.141016 3.860974 2.129569 3.645860 3.364541 5.392738 5.422129 3.758459 3.807870 2.302118 2.462202 3.899792 0.000000 2.802897 2.864211 5.150525 6.928214 6.294413 4.356050 5.239602 5.563411 5.866110 5.651319 4.723240 5.753913 5.617085 3.423716 2.155840 3.858775 5.570429 1.081233 3.405602 5.420061 2.154213 5.546498 5.884387 4.725444 6.668790 6.113764 5.934006 6.566972 4.942190 0.000000 5.624117 2.879062 4.235132 6.259730 6.583751 5.783435 5.482446 5.324601 6.452894 5.777905 4.681221 5.073361 5.126305 3.423183 3.857687 2.152499 5.408903 3.404433 1.082045 4.854845 2.155666 6.240310 6.623185 5.535836 6.103556 4.590230 4.617121 6.140969 2.457264 4.300724 0.000000 5.267113 5.738186 6.183038 7.448201 8.714918 7.453137 5.920283 2.129190 3.235143 2.154562 3.679189 2.842190 4.864673 3.383087 4.147543 3.134771 6.682593 4.635276 3.736415 1.078234 4.436283 7.805675 3.156422 4.288371 3.727019 2.564914 4.812042 5.410163 3.089926 5.496449 4.108128 0.000000 4.974585 7.716221 3.330758 2.698073 2.015293 2.015998 2.625868 7.363129 7.689862 9.051275 4.934130 6.360531 4.053331 5.121894 5.136001 5.828840 2.191704 5.845016 6.469777 8.232370 6.461322 1.089202 8.692246 4.810150 6.531384 6.780796 4.497428 4.364747 6.170378 6.191869 7.212906 8.398339 0.000000 5.008472 8.028374 8.510870 9.333504 10.385502 8.601007 7.228641 3.134689 2.100378 2.153049 5.067339 4.482189 6.508345 5.305917 5.296475 6.100530 8.420459 6.060340 6.783291 3.140931 6.747355 9.144711 1.078765 4.684102 4.730112 5.190724 7.119291 6.676672 6.465936 6.379469 7.563511 4.169768 9.331059 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681701 0.1662939 0.1280991 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= 1.03D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 4.53D-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= 1124 1124 1124 1124 1124 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67957129601 -2061.76008681587 -0.080515519860 -2061.75999902765 0.000087788222 -2061.76082346346 -0.000824435808 -2061.76087857202 -0.000055108563 -2061.76088156898 -0.000002996955 -2061.76088221425 -0.000000645268 -2061.76088226131 -0.000000047062 -2061.76088226655 -0.000000005241 -2061.76088226717 -0.000000000622 -2061.76088226750 -0.000000000327 -2061.76088226733 0.000000000169 -2061.76088227 12 2.054995896268e+03 -9.646670993606e+03 3.139959284694e+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. PT35957S Tue Aug 24 21:17:13 2021 GINC-DEPAZ11 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF558 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7608823 RMSD=5.438e-09 Dipole=1.451236,-1.5947347,1.5995068 Quadrupole=-11.6167875,-2.3788761,13.9956637,-12.1460381,-4.7627274,-6.9421925 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.7549522376 -0.1860447907 -2.4559451334 0 -2.5690453624 3.7151170498 0.7978282394 0 2.3406491414 1.0810188022 1.1247825043 0 4.1369283949 -0.132811524 0.879659804 0 4.2688046779 2.2483642663 -0.4214539334 0 2.4147362506 1.8161629282 -1.529009355 0 2.2974023193 -0.659904633 -0.3154262195 0 -1.9060167414 -2.9710035904 0.5366206528 0 -2.2127500419 -3.5979815952 -0.6322860357 0 -4.0701516591 -2.7043466914 0.2982537595 0 0.17399472 -1.6800912129 0.1695933868 0 -0.5261887039 -2.7940192503 0.9714372416 0 1.6359839146 -1.5885624602 0.6024990842 0 -0.5269648628 -0.3389677777 0.2957796366 0 -0.9699289096 0.4036556093 -0.8030462758 0 -0.7355538552 0.2256005331 1.560975313 0 3.029210092 0.3313013248 0.2001744355 0 -1.5955196987 1.6418825909 -0.6682468986 0 -1.354631645 1.4559944677 1.7364060569 0 -3.0190645014 -2.4357011649 1.0640737561 0 -1.7795030621 2.1502351831 0.6091449879 0 3.5071685352 1.2427435145 -0.9439070554 0 -3.5185815538 -3.4151400416 -0.7240674939 0 0.1728515425 -1.9912123078 -0.8746670827 0 -0.0026933502 -3.7393961166 0.8297493615 0 -0.5487268316 -2.572286747 2.0380192141 0 1.7374573163 -1.2380432157 1.629364144 0 2.1389688959 -2.5493179511 0.4956742835 0 -0.3949154214 -0.3105457754 2.4387923098 0 -1.9251975699 2.1903733147 -1.5397605933 0 -1.5003076134 1.8649731329 2.7275343401 0 -3.0180163274 -1.8802511212 1.9882291174 0 4.0809212025 0.6924879808 -1.6884798867 0 -4.0905967605 -3.8103423271 -1.5488997994