Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization tetraconazole CONF638 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614497/Gau-13235.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614497/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF638/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 CONF638 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 1.7313 1.7281 1.3525 1.3582 1.3513 1.352 1.431 1.3397 1.3349 1.4413 1.3333 1.307 1.3107 1.3457 1.536 1.5261 1.5074 1.0909 1.0895 1.09 1.089 1.0915 1.3931 1.3931 1.3874 1.3835 1.0824 1.5283 1.3825 1.081 1.3846 1.0807 1.0792 1.0892 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 34 120.4546 121.6453 109.7486 128.1698 102.2429 101.8757 107.0243 110.4044 106.9488 113.6839 108.5465 109.9712 111.9254 107.912 108.0886 110.4674 110.7361 107.5534 114.8222 103.7029 110.3249 111.2836 109.4491 106.8748 122.8635 120.3373 116.7263 120.8301 116.8366 122.3305 122.4433 119.8143 117.7414 105.4842 112.5227 109.8691 112.027 108.1168 108.7064 118.7324 120.4137 120.854 118.7539 120.2604 120.9857 110.5381 122.9291 126.5066 119.1952 119.7957 121.0087 107.6964 108.8931 109.681 108.587 109.6022 112.2665 115.5804 121.4719 122.9428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -63.5014 174.8688 60.7305 -38.79 79.8655 -160.719 -173.8339 -0.8323 82.97 -38.7817 -154.8226 -88.6427 149.6055 33.5647 1.2776 179.5253 173.6962 -8.0561 0.1498 -179.0622 -1.0835 -179.2536 0.5794 179.7785 -172.4072 -52.1352 66.9113 63.39 -176.3379 -57.2914 -56.2351 64.037 -176.9165 -171.0601 -53.6544 64.2463 -48.888 68.5177 -173.5817 73.8332 -168.7611 -50.8604 -99.5082 77.2855 140.2087 -42.9975 18.274 -164.9322 -1.7064 177.6594 -178.6083 0.7575 -177.6746 1.9523 -0.6896 178.9372 179.1096 -0.8268 -0.2801 179.7835 0.1458 -179.8048 -179.4883 0.561 58.4243 -58.5797 -179.9227 -56.2157 -173.2197 65.4373 -178.0454 64.9505 -56.3925 179.9292 -0.3056 -0.1346 179.6305 -179.8653 0.3709 0.085 -179.6788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2406.7091100641 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.51D-07 NBFU= 586 Berny optimization. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00311 0.00431 0.00518 0.00992 0.01058 0.01324 0.01627 0.01930 0.02181 0.02258 0.02265 0.02287 0.02297 0.02308 0.02310 0.02575 0.02672 0.02703 0.02858 0.04172 0.04448 0.04949 0.05218 0.05392 0.05497 0.05856 0.06036 0.06301 0.07972 0.08222 0.08800 0.09513 0.11717 0.12883 0.13929 0.15694 0.15935 0.15999 0.16003 0.16014 0.16114 0.16381 0.17806 0.18962 0.20551 0.21798 0.22373 0.22621 0.23698 0.23941 0.24500 0.24525 0.24693 0.24965 0.25028 0.25370 0.25674 0.26921 0.27553 0.29121 0.29902 0.30979 0.31802 0.32573 0.34404 0.34642 0.34819 0.34841 0.34880 0.34971 0.35583 0.35780 0.35922 0.36025 0.36092 0.36253 0.36920 0.38668 0.41090 0.43350 0.44682 0.47211 0.48007 0.48391 0.49281 0.50601 0.53225 0.53873 0.54440 0.54752 0.55207 0.58122 0.59934 0.61196 0.65353 -2.14998109e-05 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 3.33774 3.33068 2.59990 2.60421 2.57970 2.57993 2.75911 2.53098 2.57274 2.75325 2.54037 2.49740 2.50945 2.57458 2.92004 2.89460 2.86754 2.05624 2.05969 2.06040 2.05631 2.05976 2.64424 2.64766 2.63394 2.62472 2.04709 2.90895 2.62109 2.04351 2.62804 2.04500 2.03765 2.05920 2.03851 2.06987 2.12383 1.91164 2.23792 1.79133 1.79115 1.87622 1.93904 1.87554 1.97651 1.88333 1.90967 1.94855 1.87873 1.88059 1.92677 1.93025 1.89711 1.96050 1.81172 1.91078 1.95510 1.92582 1.89591 2.14694 2.09967 2.03554 2.11369 2.03059 2.13880 2.13758 2.08032 2.06528 1.82925 1.96424 1.91504 1.97033 1.88103 1.90125 2.06581 2.10492 2.11244 2.06878 2.10561 2.10879 1.92606 2.14251 2.21456 2.07580 2.08760 2.11978 1.87552 1.89964 1.91795 1.90207 1.91927 1.94782 2.00440 2.12506 2.15368 -1.45544 2.71212 0.69040 -0.97952 1.08698 -3.10738 -3.01787 -0.01466 1.46405 -0.65318 -2.69634 -1.51129 2.65465 0.61149 0.02011 -3.13252 3.01173 -0.14090 0.00487 -3.12679 -0.01583 3.13737 0.00665 3.13813 -2.98359 -0.89446 1.20579 1.12811 -3.06595 -0.96570 -0.96038 1.12874 -3.05419 -2.99299 -0.96177 1.15283 -0.84434 1.18688 -2.98171 1.27214 -2.97983 -0.86523 -1.79100 1.30000 2.37862 -0.81357 0.27703 -2.91516 -0.02002 3.10552 -3.11275 0.01279 -3.10453 0.03240 -0.01040 3.12654 3.11896 -0.01645 -0.00730 3.14048 0.00262 -3.14092 -3.13435 0.00530 0.98381 -1.05668 3.10351 -0.99857 -3.03905 1.12114 3.14122 1.10073 -1.02226 -3.13973 -0.00118 -0.00435 3.13420 -3.14122 0.00343 0.00232 -3.13621 0.00014 0.00013 -0.00033 -0.00006 0.00010 -0.00009 0.00033 -0.00045 -0.00007 -0.00003 -0.00041 -0.00030 -0.00021 -0.00029 -0.00014 -0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00011 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00008 -0.00006 -0.00012 -0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00000 -0.00015 0.00014 0.00002 -0.00011 0.00014 -0.00013 -0.00003 0.00002 -0.00004 0.00004 -0.00018 0.00007 0.00008 0.00005 0.00002 -0.00004 -0.00010 0.00003 -0.00004 0.00007 0.00007 -0.00003 -0.00002 0.00007 -0.00005 -0.00003 -0.00007 0.00010 -0.00001 0.00002 -0.00001 -0.00006 -0.00008 0.00015 -0.00002 0.00013 -0.00010 -0.00012 0.00007 0.00005 -0.00003 0.00001 0.00002 0.00018 -0.00005 -0.00013 -0.00005 -0.00006 0.00011 0.00002 0.00009 -0.00008 0.00002 -0.00012 0.00007 0.00005 0.00002 -0.00007 0.00000 -0.00004 -0.00001 0.00013 -0.00002 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00007 -0.00006 -0.00004 0.00002 -0.00002 -0.00000 0.00006 0.00011 0.00010 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00008 -0.00001 0.00008 0.00000 -0.00008 0.00001 0.00001 -0.00008 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 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-0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 3.33773 3.33067 2.59991 2.60422 2.57970 2.57993 2.75910 2.53097 2.57274 2.75325 2.54038 2.49741 2.50945 2.57458 2.92004 2.89461 2.86755 2.05624 2.05969 2.06040 2.05631 2.05976 2.64424 2.64766 2.63394 2.62472 2.04709 2.90896 2.62109 2.04352 2.62805 2.04501 2.03765 2.05920 2.03851 2.06986 2.12384 1.91164 2.23790 1.79133 1.79115 1.87621 1.93904 1.87553 1.97650 1.88335 1.90967 1.94854 1.87874 1.88059 1.92678 1.93025 1.89709 1.96051 1.81174 1.91076 1.95509 1.92582 1.89592 2.14694 2.09966 2.03555 2.11369 2.03060 2.13879 2.13758 2.08033 2.06527 1.82923 1.96422 1.91506 1.97033 1.88103 1.90126 2.06583 2.10491 2.11243 2.06879 2.10560 2.10879 1.92605 2.14251 2.21456 2.07581 2.08760 2.11977 1.87552 1.89965 1.91796 1.90207 1.91926 1.94780 2.00440 2.12506 2.15368 -1.45551 2.71206 0.69033 -0.97966 1.08681 -3.10754 -3.01789 -0.01468 1.46406 -0.65319 -2.69634 -1.51128 2.65466 0.61150 0.02012 -3.13251 3.01174 -0.14089 0.00489 -3.12679 -0.01582 3.13737 0.00663 3.13813 -2.98370 -0.89456 1.20568 1.12801 -3.06604 -0.96580 -0.96049 1.12865 -3.05429 -2.99305 -0.96181 1.15279 -0.84441 1.18683 -2.98175 1.27209 -2.97986 -0.86526 -1.79112 1.29992 2.37851 -0.81365 0.27690 -2.91525 -0.01997 3.10558 -3.11273 0.01282 -3.10459 0.03235 -0.01042 3.12652 3.11895 -0.01646 -0.00731 3.14046 0.00262 -3.14091 -3.13435 0.00530 0.98376 -1.05674 3.10347 -0.99861 -3.03911 1.12110 3.14117 1.10067 -1.02231 -3.13974 -0.00119 -0.00435 3.13419 -3.14121 0.00345 0.00233 -3.13620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000090 0.000711 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.494471e-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 1.7663 1.7625 1.3758 1.3781 1.3651 1.3652 1.4601 1.3393 1.3614 1.457 1.3443 1.3216 1.3279 1.3624 1.5452 1.5318 1.5174 1.0881 1.0899 1.0903 1.0882 1.09 1.3993 1.4011 1.3938 1.3889 1.0833 1.5393 1.387 1.0814 1.3907 1.0822 1.0783 1.0897 1.0787 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 34 118.5948 121.6865 109.5289 128.2233 102.6359 102.6253 107.4992 111.099 107.4603 113.2455 107.9071 109.4158 111.6436 107.6434 107.75 110.3957 110.5954 108.6961 112.3282 103.8038 109.4799 112.0192 110.3412 108.6277 123.0104 120.3021 116.6281 121.1057 116.344 122.5444 122.4742 119.1936 118.3316 104.8081 112.5425 109.7238 112.8913 107.7752 108.9336 118.3623 120.6029 121.0337 118.5326 120.6425 120.8248 110.3551 122.7565 126.885 118.9347 119.6105 121.4546 107.4596 108.8414 109.8902 108.9803 109.9658 111.6019 114.8435 121.7571 123.3968 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 -83.3908 155.393 39.5571 -56.1223 62.2791 -178.0395 -172.9114 -0.8398 83.8841 -37.4246 -154.4891 -86.5908 152.1005 35.036 1.1519 -179.4802 172.5593 -8.0728 0.2791 -179.1521 -0.9068 179.7578 0.3808 179.8015 -170.9469 -51.2489 69.0864 64.6362 -175.6658 -55.3305 -55.0257 64.6723 -174.9924 -171.4856 -55.1053 66.0523 -48.3773 68.003 -170.8394 72.8882 -170.7314 -49.5739 -102.6168 74.4844 136.2846 -46.6142 15.8726 -167.0263 -1.1471 177.9333 -178.3475 0.7329 -177.8765 1.8564 -0.5956 179.1373 178.703 -0.9423 -0.4184 179.9363 0.1502 -179.9614 -179.5849 0.3035 56.3683 -60.5431 177.8183 -57.2136 -174.125 64.2363 179.9787 63.0673 -58.5714 -179.8932 -0.0675 -0.2494 179.5763 -179.9787 0.1968 0.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444695006 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 5.337323 0.000000 4.686971 8.098541 0.000000 3.411150 6.182291 2.157481 0.000000 5.963370 8.237604 2.726314 2.677511 0.000000 6.797767 8.692504 2.722469 3.502230 2.182777 0.000000 4.696024 6.631558 2.238745 2.236995 3.496562 2.753578 0.000000 3.456560 6.619880 5.433951 5.195735 7.659800 7.520547 4.943572 0.000000 3.472970 7.524139 5.572460 5.527614 7.903779 7.962719 5.606928 1.334897 0.000000 3.784267 6.505325 7.215542 6.576141 9.194225 9.377447 6.783894 2.173013 2.244569 0.000000 3.106453 6.031832 3.316087 3.020683 5.350555 5.109704 2.492026 2.467822 3.209056 4.326047 0.000000 3.877192 6.685723 4.522646 4.539674 6.800700 6.352350 3.775061 1.441347 2.424534 3.571957 1.536006 0.000000 4.424975 6.797085 2.711467 3.031086 4.722764 3.939576 1.430976 3.760408 4.479038 5.769940 1.526095 2.461884 0.000000 2.722153 4.525327 4.190557 3.051095 5.582290 5.597047 2.949654 2.974968 3.893457 4.241844 1.507445 2.499247 2.539594 0.000000 1.731289 3.973968 4.772971 3.226582 5.868229 6.359400 3.960190 3.374587 4.011272 3.976522 2.547967 3.439791 3.756224 1.393079 0.000000 3.988359 3.977405 5.020486 3.859916 6.096517 5.822594 3.231145 3.847774 4.981315 5.019236 2.516883 3.209400 2.986059 1.393143 2.372161 0.000000 4.464593 7.020156 1.352489 1.358188 2.345057 2.341115 1.339657 5.454950 5.858832 7.159549 3.064449 4.489454 2.405343 3.506900 4.130999 4.102878 0.000000 2.662858 2.688614 5.932615 4.117413 6.585599 7.193499 4.923402 4.450487 5.144196 4.575283 3.829388 4.620322 4.903085 2.435707 1.387361 2.762566 5.109947 0.000000 4.493086 2.698454 6.134453 4.636871 6.792225 6.714898 4.347443 4.821582 5.940087 5.516640 3.805602 4.445500 4.329423 2.433710 2.762958 1.383510 5.085351 2.408532 0.000000 3.631222 5.943129 6.478979 5.871246 8.467516 8.435090 5.757015 1.333312 2.182306 1.310736 3.334300 2.496093 4.697298 3.248128 3.343959 3.885291 6.308577 4.058583 4.519203 0.000000 3.953532 1.728120 6.514339 4.730089 7.003683 7.338450 5.067175 5.062094 5.995794 5.309431 4.303775 5.016763 5.116815 2.797223 2.383338 2.382095 5.508622 1.382539 1.384639 4.584203 0.000000 5.736496 7.620986 2.360104 2.339103 1.351307 1.351967 2.333190 6.953672 7.385965 8.626134 4.524200 5.940912 3.676525 4.765743 5.319744 5.093806 1.528330 6.071281 5.870381 7.754269 6.305923 0.000000 3.628510 7.404810 6.659305 6.320443 8.814614 9.047049 6.627150 2.056721 1.306983 1.345740 4.177396 3.444133 5.577376 4.484495 4.271632 5.510397 6.845825 5.151262 6.229558 2.062773 6.061423 8.354257 0.000000 2.574327 6.507206 2.875405 2.702679 5.042922 5.131286 2.851007 2.654907 2.927446 4.349449 1.090912 2.127525 2.139659 2.141453 2.662780 3.399021 2.940980 4.043582 4.567036 3.630120 4.806419 4.464433 3.921573 0.000000 4.582153 7.756330 4.441444 4.953449 6.955808 6.349077 4.033021 2.056774 2.581442 4.196580 2.171763 1.089464 2.632516 3.447057 4.389024 4.160858 4.689074 5.638583 5.456638 3.287874 6.072596 6.125058 3.787223 2.488637 0.000000 4.626255 6.493962 5.217948 5.136232 7.339154 6.679415 4.043276 2.059389 3.262999 3.917113 2.175523 1.089970 2.759108 2.732943 3.830352 2.946299 4.997823 4.802748 4.117806 2.672419 4.905215 6.338935 4.095724 3.044635 1.758194 0.000000 5.185849 6.789489 3.687322 3.915021 5.467374 4.379151 1.992990 4.047871 4.976878 6.048849 2.172901 2.653752 1.089034 2.880066 4.244254 2.838754 3.239481 5.232449 4.152992 4.849744 5.177891 4.278053 6.028875 3.050211 2.860890 2.502770 0.000000 4.938715 7.847978 2.492292 3.540492 4.887169 3.965657 2.079411 4.006170 4.490412 6.120835 2.151618 2.715638 1.091453 3.466099 4.582319 4.041070 2.724153 5.825596 5.400566 5.137408 6.149870 3.956052 5.714789 2.405635 2.430213 3.167729 1.751381 0.000000 4.866078 4.814920 5.076061 4.297623 6.261413 5.599448 3.061504 4.138852 5.340326 5.575866 2.717154 3.204236 2.706530 2.147504 3.362876 1.082364 4.194909 3.844585 2.116529 4.332206 3.352131 5.106942 6.014962 3.747237 3.998500 2.698462 2.184938 3.718340 0.000000 2.784463 2.839862 6.573487 4.678424 7.066384 7.928834 5.811526 5.084963 5.584030 4.832997 4.694432 5.456325 5.837589 3.410243 2.147499 3.843533 5.819780 1.080991 3.390575 4.595037 2.147762 6.728549 5.395404 4.725474 6.445682 5.727828 6.250330 6.703032 4.925562 0.000000 5.573720 2.857795 6.894044 5.474621 7.405132 7.140958 4.924683 5.654759 6.846884 6.345976 4.658762 5.190385 4.963246 3.406849 3.843600 2.142166 5.779910 3.390837 1.080685 5.305361 2.150774 6.401882 7.138278 5.508475 6.159530 4.682034 4.584301 6.034756 2.432064 4.288370 0.000000 4.130651 5.307064 6.858278 6.091345 8.675846 8.532751 5.789099 2.122914 3.208855 2.136763 3.572011 2.823476 4.799948 3.168014 3.385873 3.411142 6.495897 3.839529 3.860002 1.079195 4.048142 7.855468 3.121363 4.120507 3.742321 2.598586 4.749297 5.397959 3.816795 4.480758 4.511956 0.000000 5.961210 7.019020 3.310835 2.680696 2.000938 2.000552 2.613509 7.276426 7.849320 8.850525 4.834154 6.273520 4.042254 4.764007 5.287085 4.839735 2.187158 5.816438 5.406396 7.929028 5.857275 1.089194 8.737425 4.941155 6.604445 6.534501 4.461807 4.548406 4.867722 6.485691 5.818555 7.893917 0.000000 4.132001 8.179868 7.255326 6.973103 9.391905 9.765141 7.472160 3.096152 2.084405 2.134079 5.086732 4.430545 6.467052 5.424689 5.067268 6.515617 7.557179 5.897784 7.195992 3.104457 6.911747 9.053836 1.078940 4.671715 4.647679 5.138709 6.995060 6.518379 7.057659 5.986816 8.130298 4.134134 9.493740 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658348 0.1642392 0.1227256 0 0 0 0 0 0 0 0 0 0 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 5.395074 0.000000 5.532733 8.645594 0.000000 3.554093 7.102236 2.182001 0.000000 5.947801 8.385663 2.732899 2.705462 0.000000 6.671436 8.073969 2.773220 3.541058 2.201314 0.000000 4.599777 6.611647 2.258210 2.264700 3.518366 2.763439 0.000000 3.584856 6.719340 6.026473 5.114197 7.740936 7.695182 4.959934 0.000000 3.635976 7.663918 6.259569 5.287523 7.980652 8.252207 5.631819 1.361436 0.000000 3.893986 6.620411 7.923346 6.612901 9.266345 9.448311 6.784846 2.193737 2.261780 0.000000 3.147712 6.084846 3.835413 3.010225 5.429516 5.216753 2.485427 2.484174 3.251002 4.344105 0.000000 3.974836 6.759648 4.950664 4.426327 6.875907 6.548288 3.800102 1.456955 2.461712 3.608010 1.545216 0.000000 4.431680 6.843218 2.832708 2.892672 4.765909 4.118151 1.460058 3.787248 4.516427 5.804194 1.531755 2.481408 0.000000 2.762470 4.568278 4.743837 3.490728 5.682515 5.425784 2.911618 3.017689 3.968987 4.284081 1.517439 2.525562 2.546291 0.000000 1.766258 4.011024 5.463243 3.728260 5.919236 6.080365 3.868164 3.463582 4.136184 4.064359 2.564001 3.498142 3.750205 1.399271 0.000000 4.035382 4.016511 5.409404 4.479490 6.255179 5.543362 3.253568 3.869072 5.039008 5.051478 2.532014 3.215652 3.017930 1.401082 2.382932 0.000000 4.630383 7.329471 1.375807 1.378088 2.364409 2.366542 1.339338 5.585199 5.980598 7.328189 3.194611 4.578977 2.407791 3.726790 4.349229 4.354776 0.000000 2.692087 2.719521 6.590959 4.814647 6.651724 6.750062 4.837744 4.545501 5.277474 4.682416 3.852686 4.682931 4.906907 2.449299 1.393820 2.778166 5.359100 0.000000 4.539834 2.731799 6.542794 5.424416 6.956526 6.261500 4.350671 4.861346 6.017806 5.570105 3.826237 4.466674 4.358949 2.445792 2.775137 1.388939 5.361336 2.423010 0.000000 3.730816 6.029065 7.098267 5.958194 8.548299 8.478804 5.762168 1.344306 2.210036 1.327944 3.342100 2.520625 4.727873 3.273122 3.412238 3.894837 6.472238 4.139384 4.546988 0.000000 3.987927 1.762519 7.046579 5.545970 7.122315 6.815680 5.017160 5.128064 6.100518 5.390962 4.322400 5.056783 5.129411 2.805772 2.388163 2.389242 5.780821 1.387019 1.390698 4.638015 0.000000 5.481190 7.420021 2.385776 2.358801 1.365120 1.365240 2.345496 6.940279 7.384602 8.544945 4.509086 5.965708 3.732843 4.661338 5.095021 5.053415 1.539348 5.811480 5.773509 7.693047 6.104578 0.000000 3.784233 7.554736 7.407769 6.188117 8.891006 9.259441 6.645915 2.094572 1.321569 1.362411 4.220017 3.494185 5.622544 4.560803 4.399024 5.574107 6.998993 5.294170 6.315568 2.100117 6.176409 8.313221 0.000000 2.591011 6.548308 3.598884 2.454820 5.101758 5.326603 2.816830 2.665238 2.965487 4.345642 1.088115 2.140248 2.134296 2.141113 2.662855 3.409350 3.055705 4.051303 4.580648 3.620769 4.813538 4.422376 3.948640 0.000000 4.673504 7.827783 4.766800 4.625229 7.005370 6.693521 4.066249 2.067197 2.602287 4.231660 2.179347 1.089941 2.645902 3.469818 4.441411 4.167330 4.706708 5.696392 5.476214 3.315503 6.109343 6.189944 3.826878 2.506646 0.000000 4.710334 6.547345 5.530925 5.155686 7.429171 6.804210 4.090808 2.068837 3.296092 3.954871 2.182151 1.090317 2.796483 2.743666 3.870895 2.931791 5.098751 4.847704 4.117836 2.695922 4.926341 6.380753 4.145108 3.052195 1.771618 0.000000 5.214805 6.834525 3.602775 3.899072 5.489976 4.433428 2.018412 4.105251 5.043123 6.125542 2.186357 2.696191 1.088150 2.890071 4.249098 2.863266 3.214372 5.244125 4.176277 4.919975 5.191119 4.326314 6.110891 3.053489 2.896000 2.572288 0.000000 4.940791 7.894796 2.440496 3.050655 4.856362 4.352862 2.093136 4.052252 4.534704 6.169762 2.166805 2.763250 1.089976 3.478464 4.579599 4.076209 2.578674 5.830643 5.433026 5.189108 6.164235 4.028939 5.766810 2.405226 2.480918 3.241789 1.769127 0.000000 4.907847 4.860245 5.303124 4.817402 6.443953 5.411625 3.144439 4.123170 5.359446 5.579526 2.719870 3.175091 2.750156 2.148748 3.370569 1.083273 4.416624 3.861304 2.128549 4.313677 3.364964 5.164380 6.043497 3.750322 3.972168 2.647077 2.221290 3.764057 0.000000 2.805044 2.864255 7.287932 5.343094 7.100989 7.452368 5.706382 5.194848 5.735944 4.962507 4.718643 5.528391 5.835646 3.424564 2.155634 3.859524 6.056733 1.081381 3.405069 4.691829 2.154003 6.416288 5.561529 4.733850 6.513838 5.781998 6.258635 6.700704 4.942664 0.000000 5.621830 2.879925 7.213434 6.297524 7.602928 6.653738 4.964505 5.683748 6.913517 6.388886 4.684010 5.205440 5.008081 3.422867 3.857295 2.152303 6.062630 3.403846 1.082169 5.322907 2.155799 6.356449 7.212937 5.527853 6.174197 4.675413 4.620889 6.082697 2.454701 4.300478 0.000000 4.183004 5.352676 7.398280 6.298144 8.749875 8.466817 5.786797 2.130360 3.236287 2.155223 3.563279 2.842783 4.826433 3.158982 3.405651 3.390672 6.660772 3.871976 3.853700 1.078276 4.061033 7.773866 3.157637 4.091402 3.772326 2.625085 4.821284 5.450908 3.781515 4.525510 4.500860 0.000000 5.173163 6.524320 3.333059 2.677346 2.015721 2.016742 2.633243 6.959258 7.489225 8.376790 4.575994 6.090887 4.041992 4.367218 4.624626 4.650869 2.189082 5.118268 5.142328 7.538145 5.345210 1.089680 8.289877 4.558907 6.495178 6.440575 4.569463 4.575793 4.915503 5.672183 5.711166 7.526084 0.000000 4.293892 8.341731 8.044116 6.778402 9.459886 10.015168 7.486044 3.134722 2.100207 2.153543 5.132098 4.481307 6.509795 5.504790 5.200772 6.583821 7.702934 6.050694 7.288363 3.141788 7.036062 9.005813 1.078732 4.705682 4.688528 5.188005 7.072890 6.564639 7.089542 6.169437 8.210830 4.170906 9.004967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537478 0.1597263 0.1183909 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= 601 601 601 601 601 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 2374.0836016534 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 -0.0432513730 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 2382.4111985474 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 -0.0445824460 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 2376.1414376994 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 -0.0436667866 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 2375.2790917075 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 -0.0437299007 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 2376.7250689273 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 -0.0437909137 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 2377.1076331382 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 -0.0437873477 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 2375.6790952446 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 -0.0437031031 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 2371.5644946423 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 -0.0434657104 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 2368.9911317390 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 -0.0433024415 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 2369.4293933090 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 -0.0433366125 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 2372.2186329967 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 -0.0435246803 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 2368.3824343583 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 -0.0432901552 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 2371.3489223951 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 -0.0434801400 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 2366.5350421624 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 -0.0431952715 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 2368.1361681260 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 -0.0432739882 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 2368.3578249283 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 -0.0432885297 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= 1.26D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.78D-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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24111616437 -2061.40566291138 -0.164546747003 -2061.64931373023 -0.243650818852 -2061.66144609333 -0.012132363096 -2061.66995073531 -0.008504641984 -2061.67034693840 -0.000396203094 -2061.67038892516 -0.000041986759 -2061.67039098641 -0.000002061242 -2061.67039128103 -0.000000294622 -2061.67039132291 -0.000000041880 -2061.67039132476 -0.000000001854 -2061.67039132515 -0.000000000394 -2061.67039132522 -0.000000000070 -2061.67039132508 0.000000000146 -2061.67039132504 0.000000000035 -2061.67039133 15 2.056148126177e+03 -9.680075392394e+03 3.155584123704e+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. -5.20520260e-01 5.32307251e-01 -2.94501744e+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 0.000808551 -0.006959011 -0.013917318 -0.009217693 0.012743989 -0.000248855 0.005826006 -0.011903193 -0.005068776 -0.009219964 0.004947811 -0.010272028 0.004795514 0.001694987 -0.011013296 0.008914741 -0.003979667 0.006668840 0.003910750 0.009355417 0.005883624 0.003856274 0.004916031 0.010769330 0.012003568 -0.011158758 -0.008567599 -0.014284742 0.001413989 -0.005783362 0.001582929 -0.000617040 -0.002246329 0.004992253 -0.002507954 0.007987287 -0.004101289 -0.011711082 0.006112318 0.001448375 -0.000226099 0.000986096 -0.000531409 0.003715889 0.005831276 0.001306405 -0.000026213 0.005240963 0.000434981 0.001321988 0.007034747 -0.002342542 0.002116795 -0.004320781 0.000411383 0.001643732 0.004562410 -0.004075390 0.009814668 0.013843674 0.004469319 -0.006688575 -0.000187830 -0.005541304 0.006812656 0.004165537 -0.007086523 -0.009517083 -0.015106539 0.000501814 0.001293972 0.000564767 0.000588928 -0.000736856 -0.000803037 -0.000633469 0.001327811 0.000081495 -0.000238853 0.001266602 -0.000130763 0.001732758 0.001260654 -0.002005566 0.000797828 -0.000936151 0.000000142 -0.000277397 0.000082898 -0.000336958 -0.000507379 0.000926077 0.000744649 0.001225942 0.000197204 -0.000340619 -0.001684091 0.000191084 0.000244755 0.000133728 -0.000076572 -0.000372252 0.015106539 0.005776074 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67526160693 -2061.67560349290 -0.000341885969 -2061.67560380158 -0.000000308681 -2061.67560753618 -0.000003734594 -2061.67560766332 -0.000000127138 -2061.67560769812 -0.000000034807 -2061.67560770068 -0.000000002553 -2061.67560770087 -0.000000000191 -2061.67560770079 0.000000000074 -2061.67560770093 -0.000000000140 -2061.67560770089 0.000000000038 -2061.67560770 11 2.055411820021e+03 -9.602501291228e+03 3.117090208468e+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) PT143799S Wed Aug 25 07:39:51 2021 -4.65774222e-02 5.66389259e-01 -2.66420684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6756077 2.431E-9 1.619E-4 -20.95319,4.175749,16.7774411,-4.8906254,-1.7883209,-7.3551063 C01 [X(C13H11Cl2F4N3O1)] 0.0155693 0.1413361 2.7204312 -0.000008016 -0.000070986 -0.000125410 -0.000079533 0.000108830 -0.000001714 -0.000316513 0.000153515 0.000036138 0.000001906 -0.000056012 0.000081214 0.000024844 0.000058728 -0.000112554 -0.000129687 0.000059488 -0.000032236 0.000363123 0.000286133 -0.000538188 -0.000270396 0.000277572 0.000191871 -0.000309572 0.000163240 -0.000153035 0.000139756 0.000053977 -0.000047286 0.000052398 0.000076557 0.000081593 -0.000050800 0.000008808 -0.000161903 -0.000266305 -0.000396452 0.000196221 -0.000008990 -0.000132671 -0.000127409 0.000024958 0.000059539 0.000387131 -0.000038597 0.000028567 -0.000015400 0.000068372 -0.000107383 0.000183104 -0.000140319 0.000114060 -0.000188481 -0.000092477 0.000106918 -0.000028856 0.000365830 -0.000465708 -0.000367803 0.000261590 -0.000327211 0.000036329 0.000002729 -0.000155928 0.000140501 0.000151344 0.000064619 0.000426495 0.000037203 -0.000048063 0.000012943 -0.000002481 -0.000009277 0.000028556 0.000068504 0.000007469 0.000018541 0.000047119 -0.000003926 0.000023262 0.000040859 0.000090503 -0.000027127 0.000005766 0.000026222 0.000003705 0.000026799 -0.000014299 0.000053344 0.000021248 0.000003228 -0.000023675 -0.000043698 0.000010118 0.000004173 0.000092654 0.000022000 0.000067102 -0.000039617 0.000007823 -0.000021147 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-DEPAZ10 PAULAPLA Optimization tetraconazole CONF638 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 CONF638 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/CONF638/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 1.7663 1.7625 1.3758 1.3781 1.3651 1.3652 1.4601 1.3393 1.3614 1.457 1.3443 1.3216 1.3279 1.3624 1.5452 1.5318 1.5174 1.0881 1.0899 1.0903 1.0882 1.09 1.3993 1.4011 1.3938 1.3889 1.0833 1.5393 1.387 1.0814 1.3907 1.0822 1.0783 1.0897 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 118.5948 121.6865 109.5289 128.2233 102.6359 102.6253 107.4992 111.099 107.4603 113.2455 107.9071 109.4158 111.6436 107.6434 107.75 110.3957 110.5954 108.6961 112.3282 103.8038 109.4799 112.0192 110.3412 108.6277 123.0104 120.3021 116.6281 121.1057 116.344 122.5444 122.4742 119.1936 118.3316 104.8081 112.5425 109.7238 112.8913 107.7752 108.9336 118.3623 120.6029 121.0337 118.5326 120.6425 120.8248 110.3551 122.7565 126.885 118.9347 119.6105 121.4546 107.4596 108.8414 109.8902 108.9803 109.9658 111.6019 114.8435 121.7571 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 -83.3908 155.393 39.5571 -56.1223 62.2791 -178.0395 -172.9114 -0.8398 83.8841 -37.4246 -154.4891 -86.5908 152.1005 35.036 1.1519 -179.4802 172.5593 -8.0728 0.2791 -179.1521 -0.9068 179.7578 0.3808 179.8015 -170.9469 -51.2489 69.0864 64.6362 -175.6658 -55.3305 -55.0257 64.6723 -174.9924 -171.4856 -55.1053 66.0523 -48.3773 68.003 -170.8394 72.8882 -170.7314 -49.5739 -102.6168 74.4844 136.2846 -46.6142 15.8726 -167.0263 -1.1471 177.9333 -178.3475 0.7329 -177.8765 1.8564 -0.5956 179.1373 178.703 -0.9423 -0.4184 179.9363 0.1502 -179.9614 -179.5849 0.3035 56.3683 -60.5431 177.8183 -57.2136 -174.125 64.2363 179.9787 63.0673 -58.5714 -179.8932 -0.0675 -0.2494 179.5763 -179.9787 0.1968 0.1331 -179.6914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00307 0.00322 0.00400 0.00557 0.00679 0.00867 0.00996 0.01337 0.01646 0.01732 0.02010 0.02260 0.02405 0.02469 0.02672 0.02924 0.03164 0.03668 0.04312 0.04451 0.04563 0.04842 0.05034 0.05526 0.05860 0.05904 0.06424 0.07315 0.07331 0.08395 0.09217 0.10067 0.10144 0.11136 0.11284 0.11762 0.11971 0.12200 0.12303 0.13430 0.15039 0.15078 0.15355 0.16097 0.16944 0.17431 0.18398 0.18933 0.19289 0.19662 0.20036 0.20936 0.21451 0.22505 0.23151 0.23592 0.23995 0.24495 0.24849 0.25145 0.25279 0.25643 0.27081 0.27983 0.29289 0.30738 0.31422 0.32850 0.33106 0.34082 0.34192 0.34502 0.34530 0.34929 0.35107 0.35202 0.35574 0.35960 0.36262 0.36465 0.37115 0.37471 0.37904 0.39301 0.40047 0.41131 0.42057 0.42990 0.44235 0.46462 0.48573 0.48754 0.50642 0.51649 0.54760 Angle between quadratic step and forces= 87.06 degrees. 1 2 3 4 0.09508057 0.01368754 0.00020459 0.00000004 0.00668015 0.00010468 0.00000523 0.00000523 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 3.33774 3.33068 2.59990 2.60421 2.57970 2.57993 2.75911 2.53098 2.57274 2.75325 2.54037 2.49740 2.50945 2.57458 2.92004 2.89460 2.86754 2.05624 2.05969 2.06040 2.05631 2.05976 2.64424 2.64766 2.63394 2.62472 2.04709 2.90895 2.62109 2.04351 2.62804 2.04500 2.03765 2.05920 2.03851 2.06987 2.12383 1.91164 2.23792 1.79133 1.79115 1.87622 1.93904 1.87554 1.97651 1.88333 1.90967 1.94855 1.87873 1.88059 1.92677 1.93025 1.89711 1.96050 1.81172 1.91078 1.95510 1.92582 1.89591 2.14694 2.09967 2.03554 2.11369 2.03059 2.13880 2.13758 2.08032 2.06528 1.82925 1.96424 1.91504 1.97033 1.88103 1.90125 2.06581 2.10492 2.11244 2.06878 2.10561 2.10879 1.92606 2.14251 2.21456 2.07580 2.08760 2.11978 1.87552 1.89964 1.91795 1.90207 1.91927 1.94782 2.00440 2.12506 2.15368 -1.45544 2.71212 0.69040 -0.97952 1.08698 -3.10738 -3.01787 -0.01466 1.46405 -0.65318 -2.69634 -1.51129 2.65465 0.61149 0.02011 -3.13252 3.01173 -0.14090 0.00487 -3.12679 -0.01583 3.13737 0.00665 3.13813 -2.98359 -0.89446 1.20579 1.12811 -3.06595 -0.96570 -0.96038 1.12874 -3.05419 -2.99299 -0.96177 1.15283 -0.84434 1.18688 -2.98171 1.27214 -2.97983 -0.86523 -1.79100 1.30000 2.37862 -0.81357 0.27703 -2.91516 -0.02002 3.10552 -3.11275 0.01279 -3.10453 0.03240 -0.01040 3.12654 3.11896 -0.01645 -0.00730 3.14048 0.00262 -3.14092 -3.13435 0.00530 0.98381 -1.05668 3.10351 -0.99857 -3.03905 1.12114 3.14122 1.10073 -1.02226 -3.13973 -0.00118 -0.00435 3.13420 -3.14122 0.00343 0.00232 -3.13621 0.00014 0.00013 -0.00033 -0.00006 0.00010 -0.00009 0.00033 -0.00045 -0.00007 -0.00003 -0.00041 -0.00030 -0.00021 -0.00029 -0.00014 -0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00011 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00008 -0.00006 -0.00012 -0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00000 -0.00015 0.00014 0.00002 -0.00011 0.00014 -0.00013 -0.00003 0.00002 -0.00004 0.00004 -0.00018 0.00007 0.00008 0.00005 0.00002 -0.00004 -0.00010 0.00003 -0.00004 0.00007 0.00007 -0.00003 -0.00002 0.00007 -0.00005 -0.00003 -0.00007 0.00010 -0.00001 0.00002 -0.00001 -0.00006 -0.00008 0.00015 -0.00002 0.00013 -0.00010 -0.00012 0.00007 0.00005 -0.00003 0.00001 0.00002 0.00018 -0.00005 -0.00013 -0.00005 -0.00006 0.00011 0.00002 0.00009 -0.00008 0.00002 -0.00012 0.00007 0.00005 0.00002 -0.00007 0.00000 -0.00004 -0.00001 0.00013 -0.00002 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00007 -0.00006 -0.00004 0.00002 -0.00002 -0.00000 0.00006 0.00011 0.00010 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00008 -0.00001 0.00008 0.00000 -0.00008 0.00001 0.00001 -0.00008 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00100 -0.00495 0.00300 0.00058 -0.00026 -0.00048 0.00016 -0.00004 -0.00065 -0.00093 -0.00070 -0.00056 -0.00060 0.00094 0.00169 -0.00082 0.00057 0.00006 0.00017 -0.00001 -0.00064 -0.00006 -0.00013 -0.00001 0.00012 -0.00020 0.00117 -0.00013 -0.00027 -0.00045 -0.00002 0.00011 0.00001 0.00008 0.00893 0.00121 -0.00043 0.00037 -0.00010 -0.00056 -0.00648 -0.00081 0.00149 0.00210 0.00237 0.00133 0.00451 0.00004 -0.00055 -0.00011 -0.00360 -0.00030 0.01325 -0.00881 -0.00313 -0.00258 -0.00035 0.00090 -0.00080 0.00091 0.00003 -0.00045 0.00018 0.00027 -0.00006 0.00004 0.00003 0.00238 0.00240 0.00181 -0.00114 -0.00256 -0.00283 -0.00072 0.00044 0.00028 -0.00036 -0.00008 0.00044 0.00070 -0.00001 -0.00069 -0.00049 -0.00033 0.00082 0.00105 0.00099 -0.00034 0.00060 -0.00037 -0.00181 0.00040 0.00022 -0.00062 0.12489 0.12644 0.13131 0.08951 0.09348 0.08761 -0.00752 0.00055 0.00884 0.00618 0.00680 -0.00081 -0.00346 -0.00285 -0.00080 -0.00079 0.00803 0.00803 -0.00013 -0.00106 0.00066 0.00065 -0.00033 0.00062 -0.01238 -0.00946 -0.01225 -0.01006 -0.00714 -0.00993 -0.01214 -0.00921 -0.01201 0.03145 0.02730 0.02645 0.02715 0.02300 0.02215 0.03182 0.02767 0.02682 0.03012 0.03348 0.03764 0.04099 0.03230 0.03565 0.00504 0.00493 0.00177 0.00166 -0.00465 -0.00182 -0.00153 0.00130 -0.00046 -0.00049 -0.00035 -0.00038 0.00010 0.00157 -0.00271 -0.00124 -0.00426 -0.00641 -0.00518 -0.00662 -0.00876 -0.00753 -0.00195 -0.00410 -0.00287 -0.00163 -0.00119 -0.00160 -0.00117 0.00175 0.00132 0.00028 -0.00015 0.00015 0.00100 -0.00495 0.00300 0.00058 -0.00026 -0.00048 0.00016 -0.00004 -0.00065 -0.00093 -0.00070 -0.00056 -0.00060 0.00094 0.00169 -0.00082 0.00057 0.00006 0.00017 -0.00001 -0.00064 -0.00006 -0.00013 -0.00001 0.00012 -0.00020 0.00117 -0.00013 -0.00027 -0.00045 -0.00002 0.00011 0.00001 0.00008 0.00893 0.00120 -0.00044 0.00035 -0.00009 -0.00056 -0.00648 -0.00081 0.00149 0.00209 0.00237 0.00132 0.00451 0.00003 -0.00054 -0.00012 -0.00360 -0.00030 0.01325 -0.00880 -0.00316 -0.00256 -0.00036 0.00089 -0.00080 0.00091 0.00003 -0.00045 0.00018 0.00027 -0.00006 0.00004 0.00003 0.00238 0.00240 0.00181 -0.00115 -0.00256 -0.00283 -0.00072 0.00044 0.00028 -0.00036 -0.00008 0.00044 0.00070 -0.00001 -0.00069 -0.00049 -0.00033 0.00082 0.00105 0.00099 -0.00034 0.00060 -0.00037 -0.00181 0.00040 0.00022 -0.00062 0.12488 0.12647 0.13129 0.08951 0.09347 0.08761 -0.00752 0.00055 0.00884 0.00618 0.00680 -0.00081 -0.00346 -0.00285 -0.00079 -0.00079 0.00802 0.00802 -0.00013 -0.00106 0.00066 0.00065 -0.00033 0.00062 -0.01238 -0.00945 -0.01225 -0.01007 -0.00714 -0.00993 -0.01214 -0.00921 -0.01200 0.03146 0.02730 0.02644 0.02715 0.02299 0.02214 0.03183 0.02767 0.02682 0.03012 0.03347 0.03764 0.04100 0.03230 0.03565 0.00503 0.00493 0.00177 0.00166 -0.00465 -0.00182 -0.00153 0.00130 -0.00046 -0.00049 -0.00035 -0.00038 0.00010 0.00157 -0.00271 -0.00124 -0.00426 -0.00641 -0.00518 -0.00661 -0.00876 -0.00753 -0.00196 -0.00410 -0.00287 -0.00163 -0.00119 -0.00160 -0.00117 0.00175 0.00132 0.00028 -0.00015 3.33789 3.33167 2.59495 2.60721 2.58028 2.57967 2.75862 2.53114 2.57270 2.75259 2.53944 2.49670 2.50889 2.57398 2.92097 2.89629 2.86673 2.05681 2.05975 2.06057 2.05630 2.05911 2.64418 2.64753 2.63393 2.62484 2.04689 2.91012 2.62095 2.04325 2.62759 2.04499 2.03776 2.05920 2.03859 2.07880 2.12503 1.91120 2.23827 1.79124 1.79059 1.86974 1.93823 1.87703 1.97860 1.88570 1.91099 1.95306 1.87877 1.88005 1.92665 1.92665 1.89680 1.97375 1.80292 1.90762 1.95254 1.92546 1.89680 2.14613 2.10058 2.03557 2.11324 2.03076 2.13908 2.13752 2.08036 2.06531 1.83162 1.96664 1.91686 1.96917 1.87847 1.89842 2.06510 2.10535 2.11272 2.06843 2.10553 2.10923 1.92676 2.14250 2.21387 2.07531 2.08727 2.12060 1.87657 1.90063 1.91761 1.90267 1.91889 1.94602 2.00480 2.12528 2.15306 -1.33057 2.83859 0.82169 -0.89001 1.18045 -3.01976 -3.02539 -0.01411 1.47289 -0.64700 -2.68954 -1.51210 2.65119 0.60865 0.01931 -3.13331 3.01975 -0.13287 0.00474 -3.12785 -0.01517 3.13802 0.00632 3.13875 -2.99597 -0.90392 1.19354 1.11804 -3.07309 -0.97563 -0.97252 1.11953 -3.06620 -2.96153 -0.93447 1.17927 -0.81719 1.20987 -2.95957 1.30397 -2.95215 -0.83841 -1.76088 1.33347 2.41626 -0.77258 0.30933 -2.87951 -0.01499 3.11045 -3.11098 0.01446 -3.10918 0.03058 -0.01193 3.12783 3.11850 -0.01693 -0.00766 3.14010 0.00272 -3.13935 -3.13706 0.00406 0.97955 -1.06308 3.09834 -1.00518 -3.04782 1.11361 3.13926 1.09663 -1.02514 -3.14135 -0.00237 -0.00595 3.13303 -3.13947 0.00475 0.00261 -3.13636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000090 0.614714 0.105160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.892249e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2368.3578249283 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 -0.0432885297 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395074 0.000000 5.532733 8.645594 0.000000 3.554093 7.102236 2.182001 0.000000 5.947801 8.385663 2.732899 2.705462 0.000000 6.671436 8.073969 2.773220 3.541058 2.201314 0.000000 4.599777 6.611647 2.258210 2.264700 3.518366 2.763439 0.000000 3.584856 6.719340 6.026473 5.114197 7.740936 7.695182 4.959934 0.000000 3.635976 7.663918 6.259569 5.287523 7.980652 8.252207 5.631819 1.361436 0.000000 3.893986 6.620411 7.923346 6.612901 9.266345 9.448311 6.784846 2.193737 2.261780 0.000000 3.147712 6.084846 3.835413 3.010225 5.429516 5.216753 2.485427 2.484174 3.251002 4.344105 0.000000 3.974836 6.759648 4.950664 4.426327 6.875907 6.548288 3.800102 1.456955 2.461712 3.608010 1.545216 0.000000 4.431680 6.843218 2.832708 2.892672 4.765909 4.118151 1.460058 3.787248 4.516427 5.804194 1.531755 2.481408 0.000000 2.762470 4.568278 4.743837 3.490728 5.682515 5.425784 2.911618 3.017689 3.968987 4.284081 1.517439 2.525562 2.546291 0.000000 1.766258 4.011024 5.463243 3.728260 5.919236 6.080365 3.868164 3.463582 4.136184 4.064359 2.564001 3.498142 3.750205 1.399271 0.000000 4.035382 4.016511 5.409404 4.479490 6.255179 5.543362 3.253568 3.869072 5.039008 5.051478 2.532014 3.215652 3.017930 1.401082 2.382932 0.000000 4.630383 7.329471 1.375807 1.378088 2.364409 2.366542 1.339338 5.585199 5.980598 7.328189 3.194611 4.578977 2.407791 3.726790 4.349229 4.354776 0.000000 2.692087 2.719521 6.590959 4.814647 6.651724 6.750062 4.837744 4.545501 5.277474 4.682416 3.852686 4.682931 4.906907 2.449299 1.393820 2.778166 5.359100 0.000000 4.539834 2.731799 6.542794 5.424416 6.956526 6.261500 4.350671 4.861346 6.017806 5.570105 3.826237 4.466674 4.358949 2.445792 2.775137 1.388939 5.361336 2.423010 0.000000 3.730816 6.029065 7.098267 5.958194 8.548299 8.478804 5.762168 1.344306 2.210036 1.327944 3.342100 2.520625 4.727873 3.273122 3.412238 3.894837 6.472238 4.139384 4.546988 0.000000 3.987927 1.762519 7.046579 5.545970 7.122315 6.815680 5.017160 5.128064 6.100518 5.390962 4.322400 5.056783 5.129411 2.805772 2.388163 2.389242 5.780821 1.387019 1.390698 4.638015 0.000000 5.481190 7.420021 2.385776 2.358801 1.365120 1.365240 2.345496 6.940279 7.384602 8.544945 4.509086 5.965708 3.732843 4.661338 5.095021 5.053415 1.539348 5.811480 5.773509 7.693047 6.104578 0.000000 3.784233 7.554736 7.407769 6.188117 8.891006 9.259441 6.645915 2.094572 1.321569 1.362411 4.220017 3.494185 5.622544 4.560803 4.399024 5.574107 6.998993 5.294170 6.315568 2.100117 6.176409 8.313221 0.000000 2.591011 6.548308 3.598884 2.454820 5.101758 5.326603 2.816830 2.665238 2.965487 4.345642 1.088115 2.140248 2.134296 2.141113 2.662855 3.409350 3.055705 4.051303 4.580648 3.620769 4.813538 4.422376 3.948640 0.000000 4.673504 7.827783 4.766800 4.625229 7.005370 6.693521 4.066249 2.067197 2.602287 4.231660 2.179347 1.089941 2.645902 3.469818 4.441411 4.167330 4.706708 5.696392 5.476214 3.315503 6.109343 6.189944 3.826878 2.506646 0.000000 4.710334 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5.345210 1.089680 8.289877 4.558907 6.495178 6.440575 4.569463 4.575793 4.915503 5.672183 5.711166 7.526084 0.000000 4.293892 8.341731 8.044116 6.778402 9.459886 10.015168 7.486044 3.134722 2.100207 2.153543 5.132098 4.481307 6.509795 5.504790 5.200772 6.583821 7.702934 6.050694 7.288363 3.141788 7.036062 9.005813 1.078732 4.705682 4.688528 5.188005 7.072890 6.564639 7.089542 6.169437 8.210830 4.170906 9.004967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537478 0.1597263 0.1183909 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= 1.26D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.78D-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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67560770077 -2061.67560770 1 2.055411820414e+03 -9.602501290149e+03 3.117090206997e+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= 1.92D+02 6.01D+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= 3.38D+01 1.03D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.70D-01 3.99D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.80D-03 3.63D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.63D-06 1.46D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 9.61D-09 6.42D-06. 55 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.54D-11 4.19D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.25D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 669 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.387 34.114 302.415 25.869 -22.838 277.082 261.420 44.072 321.263 30.287 -29.513 308.301 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81487.700S Wed Aug 25 08:36:52 2021 -4.65773027e-02 5.66389447e-01 -2.66420674e+00 2.48387101e+02 3.41139651e+01 3.02415223e+02 2.58689035e+01 -2.28382363e+01 2.77082251e+02 -9.3245 -5.5903 0.0018 0.0024 0.0026 3.2212 12.4637 21.4529 27.0126 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 5.6598 21.3513 26.9609 31.9434 49.8711 65.5771 69.6610 91.2637 103.2897 128.5382 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0.000002727 -0.000155929 0.000140491 0.000151338 0.000064621 0.000426492 0.000037202 -0.000048062 0.000012940 -0.000002481 -0.000009277 0.000028556 0.000068504 0.000007469 0.000018542 0.000047119 -0.000003925 0.000023262 0.000040858 0.000090505 -0.000027128 0.000005769 0.000026219 0.000003708 0.000026799 -0.000014301 0.000053344 0.000021249 0.000003226 -0.000023676 -0.000043699 0.000010118 0.000004173 0.000092655 0.000022000 0.000067103 -0.000039617 0.000007823 -0.000021147 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF638/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 CONF638 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 2368.3578249283 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 -0.0432885297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395074 0.000000 5.532733 8.645594 0.000000 3.554093 7.102236 2.182001 0.000000 5.947801 8.385663 2.732899 2.705462 0.000000 6.671436 8.073969 2.773220 3.541058 2.201314 0.000000 4.599777 6.611647 2.258210 2.264700 3.518366 2.763439 0.000000 3.584856 6.719340 6.026473 5.114197 7.740936 7.695182 4.959934 0.000000 3.635976 7.663918 6.259569 5.287523 7.980652 8.252207 5.631819 1.361436 0.000000 3.893986 6.620411 7.923346 6.612901 9.266345 9.448311 6.784846 2.193737 2.261780 0.000000 3.147712 6.084846 3.835413 3.010225 5.429516 5.216753 2.485427 2.484174 3.251002 4.344105 0.000000 3.974836 6.759648 4.950664 4.426327 6.875907 6.548288 3.800102 1.456955 2.461712 3.608010 1.545216 0.000000 4.431680 6.843218 2.832708 2.892672 4.765909 4.118151 1.460058 3.787248 4.516427 5.804194 1.531755 2.481408 0.000000 2.762470 4.568278 4.743837 3.490728 5.682515 5.425784 2.911618 3.017689 3.968987 4.284081 1.517439 2.525562 2.546291 0.000000 1.766258 4.011024 5.463243 3.728260 5.919236 6.080365 3.868164 3.463582 4.136184 4.064359 2.564001 3.498142 3.750205 1.399271 0.000000 4.035382 4.016511 5.409404 4.479490 6.255179 5.543362 3.253568 3.869072 5.039008 5.051478 2.532014 3.215652 3.017930 1.401082 2.382932 0.000000 4.630383 7.329471 1.375807 1.378088 2.364409 2.366542 1.339338 5.585199 5.980598 7.328189 3.194611 4.578977 2.407791 3.726790 4.349229 4.354776 0.000000 2.692087 2.719521 6.590959 4.814647 6.651724 6.750062 4.837744 4.545501 5.277474 4.682416 3.852686 4.682931 4.906907 2.449299 1.393820 2.778166 5.359100 0.000000 4.539834 2.731799 6.542794 5.424416 6.956526 6.261500 4.350671 4.861346 6.017806 5.570105 3.826237 4.466674 4.358949 2.445792 2.775137 1.388939 5.361336 2.423010 0.000000 3.730816 6.029065 7.098267 5.958194 8.548299 8.478804 5.762168 1.344306 2.210036 1.327944 3.342100 2.520625 4.727873 3.273122 3.412238 3.894837 6.472238 4.139384 4.546988 0.000000 3.987927 1.762519 7.046579 5.545970 7.122315 6.815680 5.017160 5.128064 6.100518 5.390962 4.322400 5.056783 5.129411 2.805772 2.388163 2.389242 5.780821 1.387019 1.390698 4.638015 0.000000 5.481190 7.420021 2.385776 2.358801 1.365120 1.365240 2.345496 6.940279 7.384602 8.544945 4.509086 5.965708 3.732843 4.661338 5.095021 5.053415 1.539348 5.811480 5.773509 7.693047 6.104578 0.000000 3.784233 7.554736 7.407769 6.188117 8.891006 9.259441 6.645915 2.094572 1.321569 1.362411 4.220017 3.494185 5.622544 4.560803 4.399024 5.574107 6.998993 5.294170 6.315568 2.100117 6.176409 8.313221 0.000000 2.591011 6.548308 3.598884 2.454820 5.101758 5.326603 2.816830 2.665238 2.965487 4.345642 1.088115 2.140248 2.134296 2.141113 2.662855 3.409350 3.055705 4.051303 4.580648 3.620769 4.813538 4.422376 3.948640 0.000000 4.673504 7.827783 4.766800 4.625229 7.005370 6.693521 4.066249 2.067197 2.602287 4.231660 2.179347 1.089941 2.645902 3.469818 4.441411 4.167330 4.706708 5.696392 5.476214 3.315503 6.109343 6.189944 3.826878 2.506646 0.000000 4.710334 6.547345 5.530925 5.155686 7.429171 6.804210 4.090808 2.068837 3.296092 3.954871 2.182151 1.090317 2.796483 2.743666 3.870895 2.931791 5.098751 4.847704 4.117836 2.695922 4.926341 6.380753 4.145108 3.052195 1.771618 0.000000 5.214805 6.834525 3.602775 3.899072 5.489976 4.433428 2.018412 4.105251 5.043123 6.125542 2.186357 2.696191 1.088150 2.890071 4.249098 2.863266 3.214372 5.244125 4.176277 4.919975 5.191119 4.326314 6.110891 3.053489 2.896000 2.572288 0.000000 4.940791 7.894796 2.440496 3.050655 4.856362 4.352862 2.093136 4.052252 4.534704 6.169762 2.166805 2.763250 1.089976 3.478464 4.579599 4.076209 2.578674 5.830643 5.433026 5.189108 6.164235 4.028939 5.766810 2.405226 2.480918 3.241789 1.769127 0.000000 4.907847 4.860245 5.303124 4.817402 6.443953 5.411625 3.144439 4.123170 5.359446 5.579526 2.719870 3.175091 2.750156 2.148748 3.370569 1.083273 4.416624 3.861304 2.128549 4.313677 3.364964 5.164380 6.043497 3.750322 3.972168 2.647077 2.221290 3.764057 0.000000 2.805044 2.864255 7.287932 5.343094 7.100989 7.452368 5.706382 5.194848 5.735944 4.962507 4.718643 5.528391 5.835646 3.424564 2.155634 3.859524 6.056733 1.081381 3.405069 4.691829 2.154003 6.416288 5.561529 4.733850 6.513838 5.781998 6.258635 6.700704 4.942664 0.000000 5.621830 2.879925 7.213434 6.297524 7.602928 6.653738 4.964505 5.683748 6.913517 6.388886 4.684010 5.205440 5.008081 3.422867 3.857295 2.152303 6.062630 3.403846 1.082169 5.322907 2.155799 6.356449 7.212937 5.527853 6.174197 4.675413 4.620889 6.082697 2.454701 4.300478 0.000000 4.183004 5.352676 7.398280 6.298144 8.749875 8.466817 5.786797 2.130360 3.236287 2.155223 3.563279 2.842783 4.826433 3.158982 3.405651 3.390672 6.660772 3.871976 3.853700 1.078276 4.061033 7.773866 3.157637 4.091402 3.772326 2.625085 4.821284 5.450908 3.781515 4.525510 4.500860 0.000000 5.173163 6.524320 3.333059 2.677346 2.015721 2.016742 2.633243 6.959258 7.489225 8.376790 4.575994 6.090887 4.041992 4.367218 4.624626 4.650869 2.189082 5.118268 5.142328 7.538145 5.345210 1.089680 8.289877 4.558907 6.495178 6.440575 4.569463 4.575793 4.915503 5.672183 5.711166 7.526084 0.000000 4.293892 8.341731 8.044116 6.778402 9.459886 10.015168 7.486044 3.134722 2.100207 2.153543 5.132098 4.481307 6.509795 5.504790 5.200772 6.583821 7.702934 6.050694 7.288363 3.141788 7.036062 9.005813 1.078732 4.705682 4.688528 5.188005 7.072890 6.564639 7.089542 6.169437 8.210830 4.170906 9.004967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537478 0.1597263 0.1183909 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= 1.26D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.78D-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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67560770089 -2061.67560770 1 2.055411820054e+03 -9.602501291114e+03 3.117090208321e+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. PT1015.200S Wed Aug 25 08:37:39 2021 GINC-DEPAZ10 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF638 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6756077 RMSD=2.955e-09 Dipole=0.0155695,0.1413359,2.7204312 Quadrupole=-20.9531904,4.1757488,16.7774416,-4.8906243,-1.7883203,-7.3551065 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.0054492737 -0.3320121177 -2.0840685939 0 -3.1352388544 3.7770037146 0.6884416617 0 4.0556270481 -0.9807833643 0.055027845 0 2.4311205016 -0.2164107886 -1.1850702258 0 4.6450268506 1.3363805494 -1.2686400835 0 4.633671883 1.5906051965 0.9179154803 0 2.328730278 0.0727122981 1.058763994 0 -1.6829521969 -2.7790544597 0.4465768335 0 -1.5830652769 -3.6121654324 -0.6255498441 0 -3.6552749221 -2.7129399233 -0.5115747364 0 0.2750520878 -1.2621032029 0.6368383552 0 -0.5227295083 -2.4314646924 1.2563803176 0 1.5809569602 -1.1264049644 1.4258077068 0 -0.5487829082 0.012096001 0.6185760611 0 -1.1691557478 0.5022796675 -0.5359008585 0 -0.7701998448 0.727787576 1.8025484594 0 3.1230900834 0.0280727517 -0.0186518439 0 -1.9583750306 1.6511297557 -0.5328065178 0 -1.5522244633 1.8748499739 1.8454214667 0 -2.9158279903 -2.2447038307 0.4871284886 0 -2.1377705865 2.3240554009 0.6666974576 0 3.8356429405 1.3841105268 -0.1703818949 0 -2.7889289254 -3.5395590376 -1.1614276837 0 0.5281809213 -1.5438237148 -0.3832367733 0 0.1040002326 -3.3198007598 1.334100927 0 -0.879534919 -2.1672513704 2.252207711 0 1.4025074101 -1.0047989386 2.4923152333 0 2.2074421615 -2.0056197813 1.275660468 0 -0.3212481458 0.3769323638 2.7238649074 0 -2.4224561151 2.002679132 -1.4440844029 0 -1.7030420559 2.405087639 2.7766531913 0 -3.2239498444 -1.5456003749 1.2480453073 0 3.1233048924 2.2026638988 -0.2701174262 0 -3.0544677651 -4.1052276939 -2.0407292704 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF638/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 CONF638 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 2368.3578249283 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 -0.0432885297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395074 0.000000 5.532733 8.645594 0.000000 3.554093 7.102236 2.182001 0.000000 5.947801 8.385663 2.732899 2.705462 0.000000 6.671436 8.073969 2.773220 3.541058 2.201314 0.000000 4.599777 6.611647 2.258210 2.264700 3.518366 2.763439 0.000000 3.584856 6.719340 6.026473 5.114197 7.740936 7.695182 4.959934 0.000000 3.635976 7.663918 6.259569 5.287523 7.980652 8.252207 5.631819 1.361436 0.000000 3.893986 6.620411 7.923346 6.612901 9.266345 9.448311 6.784846 2.193737 2.261780 0.000000 3.147712 6.084846 3.835413 3.010225 5.429516 5.216753 2.485427 2.484174 3.251002 4.344105 0.000000 3.974836 6.759648 4.950664 4.426327 6.875907 6.548288 3.800102 1.456955 2.461712 3.608010 1.545216 0.000000 4.431680 6.843218 2.832708 2.892672 4.765909 4.118151 1.460058 3.787248 4.516427 5.804194 1.531755 2.481408 0.000000 2.762470 4.568278 4.743837 3.490728 5.682515 5.425784 2.911618 3.017689 3.968987 4.284081 1.517439 2.525562 2.546291 0.000000 1.766258 4.011024 5.463243 3.728260 5.919236 6.080365 3.868164 3.463582 4.136184 4.064359 2.564001 3.498142 3.750205 1.399271 0.000000 4.035382 4.016511 5.409404 4.479490 6.255179 5.543362 3.253568 3.869072 5.039008 5.051478 2.532014 3.215652 3.017930 1.401082 2.382932 0.000000 4.630383 7.329471 1.375807 1.378088 2.364409 2.366542 1.339338 5.585199 5.980598 7.328189 3.194611 4.578977 2.407791 3.726790 4.349229 4.354776 0.000000 2.692087 2.719521 6.590959 4.814647 6.651724 6.750062 4.837744 4.545501 5.277474 4.682416 3.852686 4.682931 4.906907 2.449299 1.393820 2.778166 5.359100 0.000000 4.539834 2.731799 6.542794 5.424416 6.956526 6.261500 4.350671 4.861346 6.017806 5.570105 3.826237 4.466674 4.358949 2.445792 2.775137 1.388939 5.361336 2.423010 0.000000 3.730816 6.029065 7.098267 5.958194 8.548299 8.478804 5.762168 1.344306 2.210036 1.327944 3.342100 2.520625 4.727873 3.273122 3.412238 3.894837 6.472238 4.139384 4.546988 0.000000 3.987927 1.762519 7.046579 5.545970 7.122315 6.815680 5.017160 5.128064 6.100518 5.390962 4.322400 5.056783 5.129411 2.805772 2.388163 2.389242 5.780821 1.387019 1.390698 4.638015 0.000000 5.481190 7.420021 2.385776 2.358801 1.365120 1.365240 2.345496 6.940279 7.384602 8.544945 4.509086 5.965708 3.732843 4.661338 5.095021 5.053415 1.539348 5.811480 5.773509 7.693047 6.104578 0.000000 3.784233 7.554736 7.407769 6.188117 8.891006 9.259441 6.645915 2.094572 1.321569 1.362411 4.220017 3.494185 5.622544 4.560803 4.399024 5.574107 6.998993 5.294170 6.315568 2.100117 6.176409 8.313221 0.000000 2.591011 6.548308 3.598884 2.454820 5.101758 5.326603 2.816830 2.665238 2.965487 4.345642 1.088115 2.140248 2.134296 2.141113 2.662855 3.409350 3.055705 4.051303 4.580648 3.620769 4.813538 4.422376 3.948640 0.000000 4.673504 7.827783 4.766800 4.625229 7.005370 6.693521 4.066249 2.067197 2.602287 4.231660 2.179347 1.089941 2.645902 3.469818 4.441411 4.167330 4.706708 5.696392 5.476214 3.315503 6.109343 6.189944 3.826878 2.506646 0.000000 4.710334 6.547345 5.530925 5.155686 7.429171 6.804210 4.090808 2.068837 3.296092 3.954871 2.182151 1.090317 2.796483 2.743666 3.870895 2.931791 5.098751 4.847704 4.117836 2.695922 4.926341 6.380753 4.145108 3.052195 1.771618 0.000000 5.214805 6.834525 3.602775 3.899072 5.489976 4.433428 2.018412 4.105251 5.043123 6.125542 2.186357 2.696191 1.088150 2.890071 4.249098 2.863266 3.214372 5.244125 4.176277 4.919975 5.191119 4.326314 6.110891 3.053489 2.896000 2.572288 0.000000 4.940791 7.894796 2.440496 3.050655 4.856362 4.352862 2.093136 4.052252 4.534704 6.169762 2.166805 2.763250 1.089976 3.478464 4.579599 4.076209 2.578674 5.830643 5.433026 5.189108 6.164235 4.028939 5.766810 2.405226 2.480918 3.241789 1.769127 0.000000 4.907847 4.860245 5.303124 4.817402 6.443953 5.411625 3.144439 4.123170 5.359446 5.579526 2.719870 3.175091 2.750156 2.148748 3.370569 1.083273 4.416624 3.861304 2.128549 4.313677 3.364964 5.164380 6.043497 3.750322 3.972168 2.647077 2.221290 3.764057 0.000000 2.805044 2.864255 7.287932 5.343094 7.100989 7.452368 5.706382 5.194848 5.735944 4.962507 4.718643 5.528391 5.835646 3.424564 2.155634 3.859524 6.056733 1.081381 3.405069 4.691829 2.154003 6.416288 5.561529 4.733850 6.513838 5.781998 6.258635 6.700704 4.942664 0.000000 5.621830 2.879925 7.213434 6.297524 7.602928 6.653738 4.964505 5.683748 6.913517 6.388886 4.684010 5.205440 5.008081 3.422867 3.857295 2.152303 6.062630 3.403846 1.082169 5.322907 2.155799 6.356449 7.212937 5.527853 6.174197 4.675413 4.620889 6.082697 2.454701 4.300478 0.000000 4.183004 5.352676 7.398280 6.298144 8.749875 8.466817 5.786797 2.130360 3.236287 2.155223 3.563279 2.842783 4.826433 3.158982 3.405651 3.390672 6.660772 3.871976 3.853700 1.078276 4.061033 7.773866 3.157637 4.091402 3.772326 2.625085 4.821284 5.450908 3.781515 4.525510 4.500860 0.000000 5.173163 6.524320 3.333059 2.677346 2.015721 2.016742 2.633243 6.959258 7.489225 8.376790 4.575994 6.090887 4.041992 4.367218 4.624626 4.650869 2.189082 5.118268 5.142328 7.538145 5.345210 1.089680 8.289877 4.558907 6.495178 6.440575 4.569463 4.575793 4.915503 5.672183 5.711166 7.526084 0.000000 4.293892 8.341731 8.044116 6.778402 9.459886 10.015168 7.486044 3.134722 2.100207 2.153543 5.132098 4.481307 6.509795 5.504790 5.200772 6.583821 7.702934 6.050694 7.288363 3.141788 7.036062 9.005813 1.078732 4.705682 4.688528 5.188005 7.072890 6.564639 7.089542 6.169437 8.210830 4.170906 9.004967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537478 0.1597263 0.1183909 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= 1.26D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.78D-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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67560770090 -2061.67560770 1 2.055411820054e+03 -9.602501291114e+03 3.117090208321e+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 4.9764 249.14 0.0133 0.000 93 95 -0.18745 93 96 -0.33757 94 95 0.53547 94 96 -0.22821 -2061.49272858 2 Singlet-A 5.5109 224.98 0.0911 0.000 93 95 0.36821 94 95 0.28880 94 96 0.51330 3 Singlet-A 5.6835 218.15 0.0005 0.000 94 97 0.45435 94 98 0.52379 4 Singlet-A 5.8361 212.44 0.0223 0.000 92 95 0.60987 93 95 0.28578 94 96 -0.18022 5 Singlet-A 5.9195 209.45 0.2300 0.000 92 96 0.39109 93 96 0.42563 94 95 0.19073 94 97 -0.24961 94 98 0.21923 6 Singlet-A 5.9760 207.47 0.0038 0.000 92 96 0.39641 94 97 0.42311 94 98 -0.36636 7 Singlet-A 5.9902 206.98 0.0005 0.000 92 98 -0.10069 93 97 0.43560 93 98 0.51141 8 Singlet-A 6.0938 203.46 0.2526 0.000 92 95 -0.32382 93 95 0.46815 94 96 -0.35858 9 Singlet-A 6.1851 200.46 0.5039 0.000 90 95 -0.11211 92 96 -0.39724 93 96 0.40459 94 95 0.27369 94 97 0.19182 94 98 -0.14075 10 Singlet-A 6.3056 196.63 0.0189 0.000 91 95 0.36509 91 97 -0.36363 91 98 0.22431 93 97 -0.31077 93 98 0.25374 PT38628.200S Wed Aug 25 09:04:38 2021 GINC-DEPAZ10 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF638 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6756077 RMSD=3.479e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.0054492737 -0.3320121177 -2.0840685939 0 -3.1352388544 3.7770037146 0.6884416617 0 4.0556270481 -0.9807833643 0.055027845 0 2.4311205016 -0.2164107886 -1.1850702258 0 4.6450268506 1.3363805494 -1.2686400835 0 4.633671883 1.5906051965 0.9179154803 0 2.328730278 0.0727122981 1.058763994 0 -1.6829521969 -2.7790544597 0.4465768335 0 -1.5830652769 -3.6121654324 -0.6255498441 0 -3.6552749221 -2.7129399233 -0.5115747364 0 0.2750520878 -1.2621032029 0.6368383552 0 -0.5227295083 -2.4314646924 1.2563803176 0 1.5809569602 -1.1264049644 1.4258077068 0 -0.5487829082 0.012096001 0.6185760611 0 -1.1691557478 0.5022796675 -0.5359008585 0 -0.7701998448 0.727787576 1.8025484594 0 3.1230900834 0.0280727517 -0.0186518439 0 -1.9583750306 1.6511297557 -0.5328065178 0 -1.5522244633 1.8748499739 1.8454214667 0 -2.9158279903 -2.2447038307 0.4871284886 0 -2.1377705865 2.3240554009 0.6666974576 0 3.8356429405 1.3841105268 -0.1703818949 0 -2.7889289254 -3.5395590376 -1.1614276837 0 0.5281809213 -1.5438237148 -0.3832367733 0 0.1040002326 -3.3198007598 1.334100927 0 -0.879534919 -2.1672513704 2.252207711 0 1.4025074101 -1.0047989386 2.4923152333 0 2.2074421615 -2.0056197813 1.275660468 0 -0.3212481458 0.3769323638 2.7238649074 0 -2.4224561151 2.002679132 -1.4440844029 0 -1.7030420559 2.405087639 2.7766531913 0 -3.2239498444 -1.5456003749 1.2480453073 0 3.1233048924 2.2026638988 -0.2701174262 0 -3.0544677651 -4.1052276939 -2.0407292704 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF638/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 CONF638 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 2368.3578249283 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 -0.0432885297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395074 0.000000 5.532733 8.645594 0.000000 3.554093 7.102236 2.182001 0.000000 5.947801 8.385663 2.732899 2.705462 0.000000 6.671436 8.073969 2.773220 3.541058 2.201314 0.000000 4.599777 6.611647 2.258210 2.264700 3.518366 2.763439 0.000000 3.584856 6.719340 6.026473 5.114197 7.740936 7.695182 4.959934 0.000000 3.635976 7.663918 6.259569 5.287523 7.980652 8.252207 5.631819 1.361436 0.000000 3.893986 6.620411 7.923346 6.612901 9.266345 9.448311 6.784846 2.193737 2.261780 0.000000 3.147712 6.084846 3.835413 3.010225 5.429516 5.216753 2.485427 2.484174 3.251002 4.344105 0.000000 3.974836 6.759648 4.950664 4.426327 6.875907 6.548288 3.800102 1.456955 2.461712 3.608010 1.545216 0.000000 4.431680 6.843218 2.832708 2.892672 4.765909 4.118151 1.460058 3.787248 4.516427 5.804194 1.531755 2.481408 0.000000 2.762470 4.568278 4.743837 3.490728 5.682515 5.425784 2.911618 3.017689 3.968987 4.284081 1.517439 2.525562 2.546291 0.000000 1.766258 4.011024 5.463243 3.728260 5.919236 6.080365 3.868164 3.463582 4.136184 4.064359 2.564001 3.498142 3.750205 1.399271 0.000000 4.035382 4.016511 5.409404 4.479490 6.255179 5.543362 3.253568 3.869072 5.039008 5.051478 2.532014 3.215652 3.017930 1.401082 2.382932 0.000000 4.630383 7.329471 1.375807 1.378088 2.364409 2.366542 1.339338 5.585199 5.980598 7.328189 3.194611 4.578977 2.407791 3.726790 4.349229 4.354776 0.000000 2.692087 2.719521 6.590959 4.814647 6.651724 6.750062 4.837744 4.545501 5.277474 4.682416 3.852686 4.682931 4.906907 2.449299 1.393820 2.778166 5.359100 0.000000 4.539834 2.731799 6.542794 5.424416 6.956526 6.261500 4.350671 4.861346 6.017806 5.570105 3.826237 4.466674 4.358949 2.445792 2.775137 1.388939 5.361336 2.423010 0.000000 3.730816 6.029065 7.098267 5.958194 8.548299 8.478804 5.762168 1.344306 2.210036 1.327944 3.342100 2.520625 4.727873 3.273122 3.412238 3.894837 6.472238 4.139384 4.546988 0.000000 3.987927 1.762519 7.046579 5.545970 7.122315 6.815680 5.017160 5.128064 6.100518 5.390962 4.322400 5.056783 5.129411 2.805772 2.388163 2.389242 5.780821 1.387019 1.390698 4.638015 0.000000 5.481190 7.420021 2.385776 2.358801 1.365120 1.365240 2.345496 6.940279 7.384602 8.544945 4.509086 5.965708 3.732843 4.661338 5.095021 5.053415 1.539348 5.811480 5.773509 7.693047 6.104578 0.000000 3.784233 7.554736 7.407769 6.188117 8.891006 9.259441 6.645915 2.094572 1.321569 1.362411 4.220017 3.494185 5.622544 4.560803 4.399024 5.574107 6.998993 5.294170 6.315568 2.100117 6.176409 8.313221 0.000000 2.591011 6.548308 3.598884 2.454820 5.101758 5.326603 2.816830 2.665238 2.965487 4.345642 1.088115 2.140248 2.134296 2.141113 2.662855 3.409350 3.055705 4.051303 4.580648 3.620769 4.813538 4.422376 3.948640 0.000000 4.673504 7.827783 4.766800 4.625229 7.005370 6.693521 4.066249 2.067197 2.602287 4.231660 2.179347 1.089941 2.645902 3.469818 4.441411 4.167330 4.706708 5.696392 5.476214 3.315503 6.109343 6.189944 3.826878 2.506646 0.000000 4.710334 6.547345 5.530925 5.155686 7.429171 6.804210 4.090808 2.068837 3.296092 3.954871 2.182151 1.090317 2.796483 2.743666 3.870895 2.931791 5.098751 4.847704 4.117836 2.695922 4.926341 6.380753 4.145108 3.052195 1.771618 0.000000 5.214805 6.834525 3.602775 3.899072 5.489976 4.433428 2.018412 4.105251 5.043123 6.125542 2.186357 2.696191 1.088150 2.890071 4.249098 2.863266 3.214372 5.244125 4.176277 4.919975 5.191119 4.326314 6.110891 3.053489 2.896000 2.572288 0.000000 4.940791 7.894796 2.440496 3.050655 4.856362 4.352862 2.093136 4.052252 4.534704 6.169762 2.166805 2.763250 1.089976 3.478464 4.579599 4.076209 2.578674 5.830643 5.433026 5.189108 6.164235 4.028939 5.766810 2.405226 2.480918 3.241789 1.769127 0.000000 4.907847 4.860245 5.303124 4.817402 6.443953 5.411625 3.144439 4.123170 5.359446 5.579526 2.719870 3.175091 2.750156 2.148748 3.370569 1.083273 4.416624 3.861304 2.128549 4.313677 3.364964 5.164380 6.043497 3.750322 3.972168 2.647077 2.221290 3.764057 0.000000 2.805044 2.864255 7.287932 5.343094 7.100989 7.452368 5.706382 5.194848 5.735944 4.962507 4.718643 5.528391 5.835646 3.424564 2.155634 3.859524 6.056733 1.081381 3.405069 4.691829 2.154003 6.416288 5.561529 4.733850 6.513838 5.781998 6.258635 6.700704 4.942664 0.000000 5.621830 2.879925 7.213434 6.297524 7.602928 6.653738 4.964505 5.683748 6.913517 6.388886 4.684010 5.205440 5.008081 3.422867 3.857295 2.152303 6.062630 3.403846 1.082169 5.322907 2.155799 6.356449 7.212937 5.527853 6.174197 4.675413 4.620889 6.082697 2.454701 4.300478 0.000000 4.183004 5.352676 7.398280 6.298144 8.749875 8.466817 5.786797 2.130360 3.236287 2.155223 3.563279 2.842783 4.826433 3.158982 3.405651 3.390672 6.660772 3.871976 3.853700 1.078276 4.061033 7.773866 3.157637 4.091402 3.772326 2.625085 4.821284 5.450908 3.781515 4.525510 4.500860 0.000000 5.173163 6.524320 3.333059 2.677346 2.015721 2.016742 2.633243 6.959258 7.489225 8.376790 4.575994 6.090887 4.041992 4.367218 4.624626 4.650869 2.189082 5.118268 5.142328 7.538145 5.345210 1.089680 8.289877 4.558907 6.495178 6.440575 4.569463 4.575793 4.915503 5.672183 5.711166 7.526084 0.000000 4.293892 8.341731 8.044116 6.778402 9.459886 10.015168 7.486044 3.134722 2.100207 2.153543 5.132098 4.481307 6.509795 5.504790 5.200772 6.583821 7.702934 6.050694 7.288363 3.141788 7.036062 9.005813 1.078732 4.705682 4.688528 5.188005 7.072890 6.564639 7.089542 6.169437 8.210830 4.170906 9.004967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537478 0.1597263 0.1183909 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= 1.01D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.43D-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= 1118 1118 1118 1118 1118 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67868181427 -2061.75930502289 -0.080623208616 -2061.75919046984 0.000114553046 -2061.76005454189 -0.000864072046 -2061.76011332537 -0.000058783480 -2061.76011672790 -0.000003402529 -2061.76011761068 -0.000000882783 -2061.76011765746 -0.000000046781 -2061.76011766576 -0.000000008296 -2061.76011766602 -0.000000000263 -2061.76011766622 -0.000000000199 -2061.76011766616 0.000000000065 -2061.76011767 12 2.054994014474e+03 -9.602737927577e+03 3.117660140400e+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. PT36050.700S Wed Aug 25 09:29:47 2021 GINC-DEPAZ10 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF638 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7601177 RMSD=4.850e-09 Dipole=0.0624384,0.1338755,2.6818592 Quadrupole=-20.3468485,3.8626254,16.4842231,-4.720876,-1.8300777,-7.2083022 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.0054492737 -0.3320121177 -2.0840685939 0 -3.1352388544 3.7770037146 0.6884416617 0 4.0556270481 -0.9807833643 0.055027845 0 2.4311205016 -0.2164107886 -1.1850702258 0 4.6450268506 1.3363805494 -1.2686400835 0 4.633671883 1.5906051965 0.9179154803 0 2.328730278 0.0727122981 1.058763994 0 -1.6829521969 -2.7790544597 0.4465768335 0 -1.5830652769 -3.6121654324 -0.6255498441 0 -3.6552749221 -2.7129399233 -0.5115747364 0 0.2750520878 -1.2621032029 0.6368383552 0 -0.5227295083 -2.4314646924 1.2563803176 0 1.5809569602 -1.1264049644 1.4258077068 0 -0.5487829082 0.012096001 0.6185760611 0 -1.1691557478 0.5022796675 -0.5359008585 0 -0.7701998448 0.727787576 1.8025484594 0 3.1230900834 0.0280727517 -0.0186518439 0 -1.9583750306 1.6511297557 -0.5328065178 0 -1.5522244633 1.8748499739 1.8454214667 0 -2.9158279903 -2.2447038307 0.4871284886 0 -2.1377705865 2.3240554009 0.6666974576 0 3.8356429405 1.3841105268 -0.1703818949 0 -2.7889289254 -3.5395590376 -1.1614276837 0 0.5281809213 -1.5438237148 -0.3832367733 0 0.1040002326 -3.3198007598 1.334100927 0 -0.879534919 -2.1672513704 2.252207711 0 1.4025074101 -1.0047989386 2.4923152333 0 2.2074421615 -2.0056197813 1.275660468 0 -0.3212481458 0.3769323638 2.7238649074 0 -2.4224561151 2.002679132 -1.4440844029 0 -1.7030420559 2.405087639 2.7766531913 0 -3.2239498444 -1.5456003749 1.2480453073 0 3.1233048924 2.2026638988 -0.2701174262 0 -3.0544677651 -4.1052276939 -2.0407292704