Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization tetraconazole CONF402 octanol 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=n-Octanol) 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-2614862/Gau-15526.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614862/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF402/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF402 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.7322 1.728 1.357 1.3595 1.3506 1.3517 1.4365 1.3315 1.3322 1.4433 1.3334 1.309 1.312 1.3461 1.5324 1.5225 1.5087 1.0906 1.0893 1.09 1.0912 1.0926 1.3929 1.3937 1.3875 1.3833 1.0832 1.5277 1.383 1.0811 1.3846 1.081 1.0786 1.0911 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8482 121.0147 109.9753 128.9309 102.585 102.4936 111.4038 112.1955 107.1887 108.738 108.0275 109.1762 110.9168 108.8687 107.3511 110.061 112.1803 107.323 107.997 108.6195 111.5714 110.0746 110.6345 107.9265 123.0555 120.098 116.8423 120.9101 116.9385 122.1489 122.4539 119.6781 117.868 105.3262 112.166 108.6121 112.0996 107.9944 110.4109 118.8425 120.4106 120.7468 118.6861 120.253 121.0609 110.0385 123.0318 126.9288 119.1928 119.7869 121.0201 107.9477 108.9075 109.6177 108.6426 109.6073 112.0242 114.9051 121.7737 123.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -143.0868 97.5538 -21.2922 -57.7603 60.499 -179.0466 -177.4669 -0.4254 55.5356 -65.7094 178.4128 -120.8894 117.8657 1.9879 0.5241 -179.7926 177.2644 -3.0523 0.2014 -179.8703 -0.3668 179.9654 0.0989 -179.8282 172.5167 -66.9426 52.4771 50.337 170.8776 -69.7027 -69.5016 51.0391 170.4588 58.745 177.1787 -63.6264 -177.1004 -58.6667 60.5282 -58.7303 59.7034 178.8983 -130.4119 50.3603 105.9044 -73.3234 -11.7387 169.0335 -0.6304 179.9634 178.6208 -0.7853 -179.934 0.0926 0.7913 -179.182 -179.2254 0.8104 0.203 -179.7611 -0.2114 179.7431 179.7624 -0.2831 -65.6494 177.0076 55.7757 -179.3922 63.2648 -57.967 57.7244 -59.6186 179.1496 -179.7386 0.4196 0.2255 -179.6164 179.7434 -0.4157 -0.2108 179.6301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2318.2118533351 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= 1.31D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.29D-07 NBFU= 586 Berny optimization. local minimum Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00361 0.00411 0.00538 0.00612 0.00964 0.01532 0.01680 0.02154 0.02217 0.02248 0.02271 0.02288 0.02311 0.02338 0.02413 0.02563 0.02616 0.02677 0.02743 0.03897 0.04995 0.05049 0.05249 0.05545 0.05719 0.05956 0.06031 0.07085 0.08021 0.08294 0.09029 0.09793 0.11479 0.13717 0.14390 0.15879 0.15981 0.15994 0.16017 0.16104 0.16529 0.17528 0.18281 0.18570 0.21965 0.22239 0.22454 0.23090 0.23280 0.23759 0.23856 0.24260 0.24498 0.24769 0.25032 0.25232 0.25988 0.26818 0.27991 0.29734 0.30340 0.31543 0.32208 0.32632 0.33434 0.34223 0.34633 0.34703 0.34795 0.35132 0.35447 0.35817 0.35915 0.36014 0.36140 0.36243 0.38403 0.39770 0.42608 0.44511 0.45578 0.47882 0.48207 0.49406 0.49797 0.50706 0.52235 0.53485 0.54814 0.55313 0.57271 0.57841 0.61262 0.64068 0.67310 -9.42067704e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33768 3.32928 2.60484 2.61121 2.57692 2.57778 2.76579 2.51599 2.56786 2.75233 2.54126 2.49787 2.50590 2.57212 2.91411 2.88645 2.86826 2.05958 2.05863 2.06128 2.05950 2.06042 2.64539 2.64904 2.63354 2.62511 2.04847 2.90894 2.62221 2.04372 2.62683 2.04531 2.03851 2.06114 2.03983 2.05282 2.11614 1.91204 2.25145 1.79378 1.79558 1.93138 1.95192 1.87499 1.92069 1.87006 1.91237 1.94710 1.88358 1.87704 1.91969 1.94196 1.89243 1.87392 1.87383 1.91217 1.93683 1.95412 1.91082 2.15599 2.09072 2.03628 2.11590 2.03130 2.13598 2.13837 2.07955 2.06524 1.82700 1.96613 1.88511 1.96080 1.87833 1.94033 2.06835 2.10451 2.11031 2.06786 2.10654 2.10878 1.92332 2.14346 2.21640 2.07637 2.08730 2.11952 1.88154 1.90473 1.91463 1.90262 1.91535 1.94384 2.00000 2.12744 2.15574 -2.46858 1.73091 -0.34273 -0.99735 1.06095 -3.11603 -3.06841 -0.00966 1.31800 -0.79277 -2.83112 -1.72310 2.44932 0.41096 0.01142 -3.13157 3.06187 -0.08113 0.00502 -3.13160 -0.00773 3.13534 0.00153 3.13805 -3.08963 -1.00006 1.09728 1.04544 3.13501 -1.05084 -1.05362 1.03595 3.13329 1.11860 -3.12171 -0.98083 -2.99847 -0.95559 1.18529 -0.92046 1.12242 -3.01989 -2.04157 1.07804 2.08744 -1.07613 0.03550 -3.12808 -0.02198 3.11915 3.14096 -0.00109 -3.12293 0.01096 -0.00184 3.13204 -3.14036 0.00332 0.00167 -3.13784 0.00406 -3.14067 -3.12989 0.00857 -1.13174 3.10056 0.98467 -3.09540 1.13690 -0.97899 1.03367 -1.01722 -3.13311 -3.14077 0.00065 -0.00127 3.14015 3.13801 -0.00342 -0.00045 3.14131 -0.00003 -0.00000 0.00004 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00005 0.00002 0.00002 0.00001 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00005 -0.00009 0.00008 0.00004 0.00001 0.00002 0.00009 0.00002 -0.00013 0.00014 -0.00010 -0.00003 0.00006 0.00001 -0.00004 0.00009 -0.00007 -0.00004 -0.00008 0.00005 0.00002 -0.00009 0.00010 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00034 -0.00048 -0.00042 -0.00035 -0.00037 -0.00031 -0.00024 -0.00005 0.00012 -0.00012 -0.00003 -0.00011 -0.00036 -0.00026 0.00005 -0.00002 0.00026 0.00019 0.00003 -0.00000 -0.00003 0.00005 -0.00000 0.00003 -0.00008 0.00010 0.00008 -0.00004 0.00014 0.00013 -0.00005 0.00013 0.00011 0.00035 0.00044 0.00040 0.00023 0.00032 0.00028 0.00028 0.00037 0.00033 -0.00011 -0.00012 -0.00001 -0.00003 -0.00006 -0.00007 0.00006 0.00009 0.00007 0.00010 -0.00014 -0.00012 -0.00015 -0.00013 0.00007 0.00005 0.00004 0.00002 0.00005 0.00018 0.00003 0.00016 -0.00038 -0.00035 -0.00034 -0.00037 -0.00034 -0.00034 -0.00042 -0.00039 -0.00039 -0.00024 -0.00015 -0.00021 -0.00013 0.00019 0.00011 0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00003 -0.00000 0.00001 -0.00006 0.00006 0.00002 0.00005 0.00005 0.00003 0.00001 0.00005 0.00011 -0.00004 0.00006 -0.00005 -0.00000 0.00001 0.00001 0.00002 0.00012 -0.00001 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00015 0.00014 -0.00001 -0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00006 0.00002 -0.00011 0.00011 0.00010 0.00002 -0.00014 0.00003 0.00009 -0.00003 -0.00006 0.00017 -0.00016 -0.00000 0.00004 0.00001 -0.00005 0.00001 0.00008 -0.00007 0.00006 -0.00008 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00011 0.00008 -0.00007 0.00003 0.00014 0.00007 0.00001 0.00027 0.00011 0.00022 0.00022 -0.00021 -0.00009 -0.00009 -0.00012 -0.00012 0.00016 0.00017 -0.00034 -0.00006 -0.00008 -0.00009 0.00028 -0.00001 0.00005 -0.00006 -0.00005 0.00007 -0.00005 -0.00003 -0.00005 -0.00016 -0.00015 -0.00008 -0.00000 -0.00005 -0.00001 0.00007 0.00002 0.00002 0.00010 0.00005 -0.00007 0.00002 0.00003 0.00012 0.00003 0.00012 -0.00004 0.00001 -0.00013 -0.00007 0.00009 -0.00003 0.00018 0.00005 -0.00003 0.00013 -0.00008 0.00008 -0.00013 -0.00023 -0.00000 -0.00011 -0.00013 -0.00013 -0.00017 -0.00007 -0.00006 -0.00011 -0.00008 -0.00008 -0.00012 0.00018 0.00013 0.00003 -0.00002 -0.00008 -0.00004 0.00003 0.00007 -0.00010 -0.00003 0.00009 -0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00000 0.00002 0.00006 0.00001 -0.00000 0.00004 0.00008 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00006 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00020 0.00005 0.00006 0.00004 -0.00000 0.00005 0.00013 -0.00005 -0.00010 0.00007 -0.00004 -0.00001 -0.00005 0.00012 0.00006 0.00011 -0.00021 -0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00005 -0.00009 0.00008 -0.00004 -0.00000 0.00004 -0.00006 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00023 -0.00040 -0.00049 -0.00032 -0.00023 -0.00024 -0.00023 0.00022 0.00023 0.00010 0.00019 -0.00032 -0.00045 -0.00036 -0.00007 -0.00014 0.00043 0.00036 -0.00031 -0.00006 -0.00011 -0.00004 0.00027 0.00002 -0.00003 0.00004 0.00004 0.00003 0.00010 0.00010 -0.00011 -0.00004 -0.00004 0.00027 0.00044 0.00036 0.00022 0.00039 0.00030 0.00030 0.00047 0.00039 -0.00018 -0.00010 0.00002 0.00009 -0.00003 0.00004 0.00002 0.00010 -0.00006 0.00003 -0.00005 -0.00015 0.00002 -0.00008 0.00005 0.00018 -0.00003 0.00010 -0.00007 -0.00005 0.00003 0.00005 -0.00051 -0.00047 -0.00051 -0.00044 -0.00041 -0.00045 -0.00051 -0.00047 -0.00051 -0.00006 -0.00002 -0.00019 -0.00015 0.00011 0.00007 0.00009 0.00005 3.33758 3.32925 2.60492 2.61118 2.57691 2.57777 2.76573 2.51601 2.56786 2.75236 2.54131 2.49788 2.50589 2.57216 2.91419 2.88643 2.86829 2.05956 2.05865 2.06128 2.05951 2.06044 2.64545 2.64906 2.63354 2.62509 2.04846 2.90893 2.62219 2.04373 2.62684 2.04532 2.03851 2.06113 2.03982 2.05287 2.11613 1.91205 2.25148 1.79377 1.79558 1.93119 1.95197 1.87505 1.92073 1.87006 1.91242 1.94723 1.88353 1.87693 1.91976 1.94192 1.89242 1.87386 1.87395 1.91223 1.93695 1.95391 1.91081 2.15600 2.09074 2.03625 2.11597 2.03124 2.13597 2.13838 2.07957 2.06521 1.82700 1.96618 1.88502 1.96087 1.87829 1.94033 2.06839 2.10446 2.11033 2.06789 2.10652 2.10877 1.92330 2.14350 2.21638 2.07640 2.08731 2.11948 1.88154 1.90470 1.91464 1.90259 1.91538 1.94386 2.00000 2.12743 2.15574 -2.46881 1.73050 -0.34322 -0.99766 1.06072 -3.11627 -3.06864 -0.00943 1.31823 -0.79267 -2.83093 -1.72342 2.44887 0.41061 0.01135 -3.13171 3.06229 -0.08077 0.00471 -3.13166 -0.00784 3.13530 0.00180 3.13807 -3.08966 -1.00002 1.09732 1.04547 3.13510 -1.05074 -1.05372 1.03592 3.13326 1.11887 -3.12126 -0.98047 -2.99825 -0.95520 1.18559 -0.92016 1.12290 -3.01950 -2.04175 1.07793 2.08746 -1.07604 0.03546 -3.12804 -0.02196 3.11926 3.14091 -0.00106 -3.12297 0.01081 -0.00182 3.13197 -3.14031 0.00350 0.00164 -3.13774 0.00399 -3.14072 -3.12986 0.00862 -1.13225 3.10009 0.98416 -3.09585 1.13649 -0.97944 1.03316 -1.01769 -3.13362 -3.14083 0.00063 -0.00146 3.14000 3.13812 -0.00335 -0.00036 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.001559 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.642615e-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 1.7662 1.7618 1.3784 1.3818 1.3636 1.3641 1.4636 1.3314 1.3589 1.4565 1.3448 1.3218 1.3261 1.3611 1.5421 1.5274 1.5178 1.0899 1.0894 1.0908 1.0898 1.0903 1.3999 1.4018 1.3936 1.3891 1.084 1.5393 1.3876 1.0815 1.3901 1.0823 1.0787 1.0907 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.6177 121.2457 109.5516 128.9988 102.7761 102.8791 110.6602 111.837 107.4289 110.0476 107.1465 109.5707 111.5605 107.9214 107.5462 109.9903 111.2661 108.4283 107.3675 107.3627 109.5594 110.9724 111.9629 109.482 123.5293 119.7895 116.67 121.2319 116.3852 122.3829 122.5196 119.1497 118.3293 104.6796 112.6511 108.0088 112.3453 107.6205 111.1725 118.508 120.5798 120.9121 118.4795 120.6959 120.8243 110.198 122.8114 126.9905 118.967 119.5933 121.4397 107.8042 109.1332 109.7004 109.0119 109.7412 111.374 114.5913 121.8931 123.5149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -141.4393 99.1736 -19.6371 -57.1437 60.7882 -178.5353 -175.8071 -0.5532 75.5157 -45.4224 -162.2114 -98.7264 140.3355 23.5465 0.6544 -179.426 175.432 -4.6484 0.2874 -179.4273 -0.4427 179.6419 0.0877 179.7972 -177.0227 -57.2992 62.8695 59.8991 179.6226 -60.2087 -60.3677 59.3557 179.5245 64.0911 -178.8606 -56.1972 -171.7997 -54.7514 67.912 -52.7383 64.31 -173.0267 -116.9734 61.767 119.6018 -61.6578 2.0337 -179.2259 -1.2594 178.7143 179.9639 -0.0624 -178.9304 0.6279 -0.1054 179.4529 -179.9294 0.1901 0.0957 -179.7848 0.2325 -179.947 -179.3293 0.4912 -64.844 177.6491 56.4174 -177.3536 65.1395 -56.0921 59.2246 -58.2823 -179.5139 -179.9531 0.0373 -0.073 179.9174 179.7945 -0.1959 -0.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408166649 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 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 5.339676 0.000000 6.433844 9.039965 0.000000 6.705706 8.892669 2.159858 0.000000 6.796766 10.682535 2.772025 3.506902 0.000000 7.076524 10.555240 3.508560 2.735978 2.185466 0.000000 4.790486 8.078895 2.231141 2.232336 2.718578 2.730865 0.000000 4.387620 6.476734 6.224254 5.017681 6.555857 5.425513 4.239765 0.000000 3.913387 6.717517 6.920956 5.963577 6.876394 5.924287 4.775089 1.332189 0.000000 5.534596 6.494100 8.345710 7.027835 8.687876 7.430714 6.404470 2.167577 2.238206 0.000000 3.113553 6.032340 4.266238 3.815729 4.997518 4.626180 2.394394 2.451657 2.944162 4.442810 0.000000 4.339940 6.745334 4.792356 3.619559 5.292944 4.259755 2.873686 1.443271 2.416431 3.574930 1.532438 0.000000 3.949003 6.673112 2.812478 2.835630 4.068414 4.087688 1.436526 3.793891 4.410323 5.848598 1.522504 2.523746 0.000000 2.723831 4.523962 5.227473 4.900164 6.358079 6.094925 3.716796 2.866531 3.306918 4.310667 1.508740 2.524184 2.463765 0.000000 1.732162 3.975074 6.156853 6.138684 7.114855 7.108938 4.661143 3.732458 3.717653 4.797033 2.551259 3.692080 3.459545 1.392878 0.000000 3.991194 3.976379 5.607751 5.031600 7.154922 6.705740 4.441775 3.278145 4.057564 4.380749 2.515470 3.008172 3.131661 1.393686 2.373930 0.000000 6.071789 8.960271 1.357019 1.359499 2.344197 2.341186 1.331543 5.197883 5.895899 7.336979 3.557660 3.769493 2.383784 4.776326 5.821352 5.242053 0.000000 2.665185 2.688801 7.233526 7.234827 8.421358 8.428997 5.934677 4.690748 4.690643 5.289657 3.831079 4.833629 4.634489 2.433534 1.387511 2.761407 7.017936 0.000000 4.497023 2.698128 6.762917 6.305657 8.452770 8.083611 5.758910 4.331113 4.966987 4.909215 3.805335 4.323936 4.389635 2.434105 2.765998 1.383276 6.535529 2.408979 0.000000 5.323591 6.335786 7.199346 5.792910 7.739502 6.446643 5.377548 1.333427 2.183215 1.312032 3.556498 2.505933 4.822219 3.576571 4.403489 3.522019 6.205148 5.052530 4.293282 0.000000 3.956675 1.727962 7.487220 7.291507 9.006214 8.842793 6.384613 4.924734 5.222553 5.326456 4.304405 5.071957 4.998775 2.796031 2.385198 2.380991 7.311873 1.382975 1.384559 4.988423 0.000000 6.997383 10.366964 2.344940 2.337816 1.350602 1.351678 2.350701 5.995675 6.546260 8.110811 4.657804 4.665381 3.711660 6.031290 7.007168 6.617566 1.527717 8.284699 7.949964 7.053469 8.686259 0.000000 4.699759 6.697322 8.128483 7.043086 8.160673 7.089259 6.028165 2.061080 1.308975 1.346137 4.076361 3.448768 5.569425 4.103621 4.364865 4.592204 7.105364 5.034358 5.234863 2.073082 5.419792 7.774636 0.000000 2.545005 6.490612 4.657226 4.445715 4.844556 4.660564 2.603636 2.745209 2.736621 4.651902 1.090587 2.127329 2.129580 2.132282 2.639849 3.396670 3.915300 4.021813 4.560159 3.999087 4.791228 4.764740 3.970683 0.000000 4.859855 7.800667 4.615663 3.361553 4.608618 3.356648 2.599821 2.070398 2.749189 4.140782 2.163380 1.089322 2.824932 3.457155 4.528280 4.060854 3.406369 5.764661 5.397255 3.173812 6.111142 3.979283 3.865696 2.399489 0.000000 5.148495 6.758319 4.696164 3.219608 5.609469 4.434383 3.171056 2.051667 3.284268 3.871213 2.190329 1.089963 2.744616 2.882974 4.216028 2.864558 3.744217 5.195509 4.155362 2.606480 5.153592 4.764427 4.096985 3.051883 1.755480 0.000000 3.597291 6.510895 2.942795 3.638915 4.270512 4.785537 2.062868 4.597756 5.028281 6.565039 2.156240 3.469974 1.091242 2.691010 3.305510 3.478479 2.939222 4.404722 4.536415 5.639958 4.910468 4.204303 6.180461 2.459037 3.793550 3.769953 0.000000 4.726254 6.512760 2.759574 2.496878 4.615855 4.454554 2.100346 4.084498 4.947696 6.027382 2.164298 2.805355 1.092584 2.715145 3.882005 2.862789 2.517566 4.853640 4.070468 4.881549 4.915670 4.010973 5.987094 3.046561 3.251875 2.586523 1.765928 0.000000 4.867751 4.816428 5.251180 4.362364 6.922718 6.261037 4.243725 3.262719 4.318348 4.475485 2.711184 2.783813 3.085150 2.147230 3.364130 1.083197 4.826122 3.844352 2.118382 3.395562 3.352967 6.202981 4.874113 3.750096 3.780703 2.260990 3.676264 2.532068 0.000000 2.787518 2.838259 8.036647 8.187199 9.094362 9.238013 6.736803 5.527397 5.320470 5.965410 4.697924 5.753141 5.491997 3.408782 2.147698 3.842499 7.865719 1.081106 3.390334 5.901208 2.147133 9.079691 5.582304 4.701740 6.626041 6.203715 5.135159 5.804717 4.925448 0.000000 5.577997 2.858864 7.267353 6.677064 9.142462 8.667146 6.456076 4.974702 5.747180 5.353480 4.657585 4.975531 5.118302 3.407519 3.846966 2.142154 7.083716 3.392086 1.081018 4.708449 2.151762 8.526539 5.899572 5.504601 6.046525 4.597717 5.332789 4.606968 2.434360 4.288796 0.000000 6.049631 6.412690 7.171030 5.599634 7.984695 6.596279 5.588021 2.123567 3.208977 2.141374 3.959697 2.837257 4.998190 3.920289 4.917000 3.499463 6.230009 5.463654 4.211858 1.078643 5.143927 7.150163 3.131391 4.618588 3.536740 2.492590 5.877332 4.821270 3.094321 6.396023 4.396128 0.000000 8.019054 11.138926 2.613532 2.619602 2.001026 2.001823 3.297063 6.884028 7.525500 8.966335 5.599406 5.535972 4.550797 6.914578 7.944355 7.368433 2.185069 9.178865 8.674665 7.855966 9.490219 1.091084 8.721586 5.799268 4.873225 5.477888 5.021817 4.657912 6.853572 10.002675 9.162880 7.842527 0.000000 4.963067 7.104577 9.000558 8.016091 8.855445 7.866300 6.850626 3.100822 2.089312 2.138284 4.912421 4.433227 6.421233 4.882188 4.885598 5.463185 7.983888 5.451558 5.981550 3.115170 5.961348 8.580375 1.079041 4.632904 4.767265 5.149721 6.938664 6.923616 5.853123 5.815597 6.677365 4.145002 9.560495 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3167810 0.1180867 0.1050664 0 0 0 0 0 0 0 0 0 0 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 5.395507 0.000000 6.805422 9.179635 0.000000 6.851738 9.081051 2.185119 0.000000 7.043811 10.803241 2.786098 3.544842 0.000000 7.075689 10.706498 3.545094 2.781945 2.204055 0.000000 4.958633 8.179504 2.255271 2.254082 2.766095 2.755962 0.000000 4.056539 6.670103 6.215141 4.954984 6.591575 5.396553 4.224342 0.000000 3.925783 7.433396 6.831397 5.701127 6.671400 5.485234 4.655268 1.358854 0.000000 4.776397 6.627517 8.381659 7.086131 8.704536 7.441805 6.385604 2.190493 2.257701 0.000000 3.163707 6.084697 4.277391 3.802113 5.084477 4.675896 2.410356 2.479933 3.164670 4.407776 0.000000 4.222092 6.780444 4.788802 3.563963 5.443663 4.383334 2.926430 1.456473 2.453769 3.610044 1.542082 0.000000 4.217689 6.763152 2.822290 2.850398 4.133499 4.142738 1.463594 3.819536 4.522267 5.862005 1.527444 2.524523 0.000000 2.764636 4.567637 5.275899 4.963928 6.440846 6.173315 3.755051 2.980800 3.795048 4.328857 1.517816 2.534370 2.495262 0.000000 1.766225 4.011935 6.357486 6.253463 7.263428 7.158742 4.757517 3.644594 4.105257 4.459460 2.571129 3.623858 3.605172 1.399878 0.000000 4.038077 4.014975 5.532517 5.097068 7.185651 6.841803 4.446264 3.628242 4.725195 4.787634 2.526457 3.107025 3.062259 1.401813 2.384609 0.000000 6.272333 9.094163 1.378420 1.381795 2.367520 2.366106 1.331406 5.157134 5.684913 7.347369 3.555487 3.774890 2.391946 4.819183 5.941465 5.243246 0.000000 2.692475 2.719792 7.440846 7.382448 8.566371 8.502258 6.035704 4.670331 5.190973 5.021473 3.856347 4.784123 4.769006 2.447751 1.393607 2.776498 7.153038 0.000000 4.542904 2.730371 6.733248 6.412011 8.494810 8.228850 5.785379 4.656750 5.700852 5.321177 3.823358 4.397205 4.362379 2.447149 2.778081 1.389149 6.570663 2.422794 0.000000 4.562425 6.148183 7.272428 5.943077 7.886821 6.657860 5.417646 1.344775 2.208613 1.326063 3.440579 2.528809 4.796276 3.397374 3.886982 3.693595 6.299261 4.560085 4.394771 0.000000 3.989880 1.761777 7.584492 7.428661 9.096240 8.953224 6.448538 5.081471 5.880202 5.411752 4.322984 5.076584 5.054092 2.805876 2.390301 2.388214 7.402392 1.387616 1.390058 4.768208 0.000000 7.153821 10.503979 2.362545 2.359386 1.363647 1.364105 2.371219 5.969591 6.231152 8.121902 4.694194 4.742921 3.748025 6.094311 7.114584 6.665262 1.539344 8.405677 8.018308 7.209009 8.782916 0.000000 4.364612 7.362694 8.081773 6.892518 7.990928 6.762506 5.932114 2.094778 1.321817 1.361109 4.201810 3.493717 5.654188 4.460534 4.522472 5.254976 6.962115 5.342189 5.985057 2.101350 6.005038 7.541137 0.000000 2.577529 6.553668 4.643750 4.368820 4.878676 4.602594 2.549198 2.702095 2.888225 4.495328 1.089884 2.138380 2.121912 2.144727 2.660109 3.418480 3.851971 4.051280 4.590294 3.795542 4.819356 4.727326 3.983856 0.000000 4.836114 7.846395 4.471813 3.073978 4.718700 3.399060 2.560076 2.069911 2.639390 4.209926 2.171028 1.089382 2.743908 3.473264 4.517245 4.106770 3.258360 5.761706 5.438083 3.285310 6.125756 3.949712 3.838734 2.462917 0.000000 4.999149 6.645316 4.832489 3.388978 5.932667 4.809372 3.382337 2.066161 3.306547 3.931915 2.188150 1.090783 2.807956 2.802966 4.060917 2.847661 3.946703 5.028702 4.093597 2.665762 5.019837 5.058487 4.144274 3.058579 1.768568 0.000000 4.046954 6.581529 2.954247 3.660249 4.309093 4.814988 2.069268 4.638360 5.235216 6.554687 2.170823 3.480406 1.089841 2.708655 3.525538 3.321077 2.941751 4.591646 4.429777 5.558602 4.948311 4.224012 6.320908 2.492731 3.756176 3.800607 0.000000 5.045992 6.724838 2.707724 2.468429 4.620929 4.475188 2.097477 4.137847 5.075636 6.142131 2.183493 2.761894 1.090326 2.828587 4.114476 2.872209 2.479153 5.099924 4.142214 4.941962 5.089088 3.993520 6.137754 3.047910 3.050424 2.603599 1.780218 0.000000 4.911084 4.859543 5.030707 4.377619 6.898696 6.423816 4.196521 3.743763 4.978197 5.118338 2.709382 2.956084 2.908314 2.149534 3.372504 1.084006 4.754664 3.860375 2.129312 3.876457 3.364713 6.212422 5.610396 3.760595 3.843680 2.371541 3.378933 2.364175 0.000000 2.805337 2.862947 8.316660 8.352044 9.272789 9.291525 6.860253 5.414266 5.732983 5.498912 4.725161 5.673050 5.666174 3.423594 2.155287 3.857976 8.033224 1.081488 3.404109 5.264816 2.153362 9.219772 5.746178 4.732425 6.609919 6.010564 5.400132 6.090114 4.941851 0.000000 5.625114 2.878455 7.168882 6.784730 9.157261 8.846443 6.468348 5.396171 6.538805 5.980572 4.679558 5.089900 5.053309 3.424607 3.860409 2.153187 7.097879 3.403933 1.082331 5.011717 2.155351 8.587940 6.780418 5.539379 6.106776 4.584203 5.156024 4.626029 2.456188 4.299511 0.000000 5.101556 5.697764 7.324979 5.958112 8.294627 7.094374 5.706490 2.131721 3.235305 2.154876 3.724738 2.855963 4.915067 3.434946 4.069699 3.300762 6.470945 4.535383 3.850379 1.078735 4.421180 7.523471 3.159275 4.325953 3.723698 2.576101 5.674526 4.837232 3.356009 5.337203 4.279511 0.000000 8.193816 11.277524 2.619337 2.611569 2.012944 2.013834 3.307625 6.827950 7.166308 8.976673 5.611729 5.566476 4.566830 6.963235 8.054371 7.391029 2.187016 9.306805 8.725130 8.015059 9.584124 1.090707 8.458325 5.747815 4.770012 5.727933 5.031811 4.610388 6.823262 10.159228 9.199875 8.248825 0.000000 4.781949 8.058310 8.914797 7.782933 8.565374 7.357374 6.710276 3.135701 2.102390 2.154128 5.091346 4.480100 6.533162 5.360521 5.238790 6.238262 7.767164 6.006554 6.909449 3.143632 6.787578 8.214616 1.079432 4.707325 4.709656 5.192442 7.140594 7.099725 6.652624 6.251733 7.734027 4.173088 9.154198 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112032 0.1169452 0.1014705 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= 598 597 597 597 598 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 2292.9968058313 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 -0.0402335548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2291.1582816050 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 -0.0401717924 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.8754584079 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 -0.0399030817 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.2322916632 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 -0.0399284376 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.2932888606 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 -0.0400126358 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.4146345697 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 -0.0400474281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2291.4168198233 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 -0.0402114165 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.6235155781 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 -0.0404024193 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.6962067180 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 -0.0404081154 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0424437186 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 -0.0407721580 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.8248018711 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 -0.0404036775 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.0528182549 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 -0.0405447744 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.4737334671 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 -0.0404118200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.6996787169 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 -0.0413362132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.1877966455 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 -0.0406649482 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.8206738166 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 -0.0405987698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.9095649084 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 -0.0410515043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.6817274969 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 -0.0407081223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.2280757598 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 -0.0406573427 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.9369883978 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 -0.0407175041 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.2368631517 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 -0.0407306161 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0464480543 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 -0.0407118811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0833185168 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 -0.0407140304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24801573169 -2061.40906929652 -0.161053564823 -2061.65781444103 -0.248745144517 -2061.66884566967 -0.011031228634 -2061.67668606142 -0.007840391750 -2061.67710521777 -0.000419156349 -2061.67715017009 -0.000044952318 -2061.67715274939 -0.000002579310 -2061.67715302701 -0.000000277619 -2061.67715307776 -0.000000050745 -2061.67715307968 -0.000000001923 -2061.67715308024 -0.000000000562 -2061.67715308041 -0.000000000164 -2061.67715308029 0.000000000116 -2061.67715308028 0.000000000014 -2061.67715308 15 2.056112515083e+03 -9.502776012933e+03 3.066818504376e+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. 1.08895341e+00 -1.23557950e+00 -1.69356831e+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 0.002592736 -0.005657712 -0.014015005 -0.012841376 0.008498495 0.000867674 0.005266582 0.013721400 -0.002948337 -0.001985260 0.000165431 0.014949995 0.002985462 -0.000112973 -0.010859091 -0.002310663 -0.010691495 0.003181365 0.003281778 -0.008664310 -0.004893680 0.008711291 0.005851221 0.006423347 0.004694846 -0.004911218 -0.017344564 -0.013286988 -0.005336762 0.006433677 0.000824818 -0.000865150 -0.002557115 0.008097495 0.001289636 0.003589245 -0.008408874 0.008583030 0.000234383 0.001714862 -0.000102067 0.000784829 -0.001974116 0.002912592 0.005504794 0.001929681 0.000737638 0.005002878 -0.003761854 -0.004030103 -0.005138715 -0.003329247 0.000735632 -0.003957427 0.000115792 0.001578050 0.004727263 0.003722374 0.007282162 0.014413462 0.006324256 -0.004304715 -0.000583864 0.005177375 0.003522747 0.004325105 -0.012329018 -0.010345881 -0.008707415 0.000752676 0.000478066 0.000867927 0.000894774 -0.000191690 -0.001041363 -0.000546216 0.001141254 0.000006960 0.001338681 -0.000366085 -0.000872915 0.003066302 -0.002120409 0.001172886 0.000777773 -0.000928961 -0.000020381 -0.000343358 0.000109288 -0.000365679 -0.000918820 0.000750085 0.000617100 0.000333037 0.000537265 -0.000037866 -0.000305421 0.001091684 0.000656869 -0.000261383 -0.000356143 -0.000416342 0.017344564 0.005608753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68221925354 -2061.68228577474 -0.000066521205 -2061.68228624661 -0.000000471865 -2061.68228642055 -0.000000173948 -2061.68228644201 -0.000000021455 -2061.68228644646 -0.000000004448 -2061.68228644685 -0.000000000388 -2061.68228644678 0.000000000061 -2061.68228644672 0.000000000059 -2061.68228644668 0.000000000047 -2061.68228645 10 2.055412494467e+03 -9.459844921812e+03 3.045710166070e+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) PT193764.400S Thu Aug 26 01:00:40 2021 6.80185968e-01 -1.94162388e+00 -1.53736870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822864 4.452E-9 1.592E-5 -3.2350242,-5.0099968,8.245021,-2.3726848,7.0012688,3.3144985 C01 [X(C13H11Cl2F4N3O1)] 1.1181169 1.8152067 1.4320957 -0.000003737 0.000033887 0.000006757 0.000006112 0.000000367 -0.000003389 0.000027360 0.000030849 0.000022767 0.000003568 -0.000010164 0.000005480 0.000001960 0.000007077 0.000020482 -0.000002627 0.000003692 0.000008648 -0.000030791 -0.000000849 0.000008917 -0.000003347 0.000007870 -0.000027715 0.000018781 -0.000013506 -0.000014387 -0.000008912 -0.000005088 0.000004700 0.000000217 0.000017682 -0.000022524 0.000028530 -0.000009545 0.000013870 0.000034694 -0.000016233 -0.000019497 0.000013939 0.000004652 0.000023646 -0.000003761 -0.000014638 -0.000042591 -0.000008427 0.000010731 0.000001402 -0.000023244 -0.000030564 0.000030282 0.000013350 0.000021206 0.000005726 0.000011266 -0.000015529 -0.000002884 -0.000026745 -0.000002841 -0.000001054 -0.000009941 -0.000000512 -0.000012420 0.000010396 0.000004643 0.000026074 -0.000000587 -0.000001203 -0.000048089 0.000010696 0.000010738 0.000007395 -0.000001462 -0.000011238 -0.000001257 -0.000015130 -0.000010884 -0.000000107 0.000003184 0.000014522 0.000019851 -0.000019830 -0.000008133 0.000023826 -0.000010761 -0.000007914 -0.000000074 0.000005891 0.000001912 -0.000010799 -0.000009157 -0.000007948 0.000006496 -0.000012045 -0.000009513 -0.000016664 -0.000002361 0.000000965 0.000016531 0.000002919 0.000005508 -0.000029401 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-CIBELES2-322 PAULAPLA Optimization tetraconazole CONF402 octanol 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 CONF402 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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/octanol/CONF402/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 1.7662 1.7618 1.3784 1.3818 1.3636 1.3641 1.4636 1.3314 1.3589 1.4565 1.3448 1.3218 1.3261 1.3611 1.5421 1.5274 1.5178 1.0899 1.0894 1.0908 1.0898 1.0903 1.3999 1.4018 1.3936 1.3891 1.084 1.5393 1.3876 1.0815 1.3901 1.0823 1.0787 1.0907 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.6177 121.2457 109.5516 128.9988 102.7761 102.8791 110.6602 111.837 107.4289 110.0476 107.1465 109.5707 111.5605 107.9214 107.5462 109.9903 111.2661 108.4283 107.3675 107.3627 109.5594 110.9724 111.9629 109.482 123.5293 119.7895 116.67 121.2319 116.3852 122.3829 122.5196 119.1497 118.3293 104.6796 112.6511 108.0088 112.3453 107.6205 111.1725 118.508 120.5798 120.9121 118.4795 120.6959 120.8243 110.198 122.8114 126.9905 118.967 119.5933 121.4397 107.8042 109.1332 109.7004 109.0119 109.7412 111.374 114.5913 121.8931 123.5149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -141.4393 99.1736 -19.6371 -57.1437 60.7882 -178.5353 -175.8071 -0.5532 75.5157 -45.4224 -162.2114 -98.7264 140.3355 23.5465 0.6544 -179.426 175.432 -4.6484 0.2874 -179.4273 -0.4427 179.6419 0.0877 179.7972 -177.0227 -57.2992 62.8695 59.8991 179.6226 -60.2087 -60.3677 59.3557 179.5245 64.0911 -178.8606 -56.1972 -171.7997 -54.7514 67.912 -52.7383 64.31 -173.0267 -116.9734 61.767 119.6018 -61.6578 2.0337 -179.2259 -1.2594 178.7143 179.9639 -0.0624 -178.9304 0.6279 -0.1054 179.4529 -179.9294 0.1901 0.0957 -179.7848 0.2325 -179.947 -179.3293 0.4912 -64.844 177.6491 56.4174 -177.3536 65.1395 -56.0921 59.2246 -58.2823 -179.5139 -179.9531 0.0373 -0.073 179.9174 179.7945 -0.1959 -0.0258 179.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00297 0.00376 0.00480 0.00581 0.00670 0.00924 0.01472 0.01539 0.01703 0.01755 0.02189 0.02255 0.02322 0.02495 0.02723 0.02940 0.03157 0.03651 0.04331 0.04506 0.04737 0.04875 0.05209 0.05495 0.05785 0.05883 0.06812 0.07190 0.07311 0.08410 0.09233 0.10177 0.10373 0.10770 0.11407 0.11604 0.12094 0.12772 0.12959 0.13776 0.15127 0.15172 0.15469 0.16612 0.17085 0.17504 0.18396 0.18582 0.19573 0.20326 0.20998 0.21064 0.21799 0.22509 0.22837 0.23266 0.24222 0.24756 0.24987 0.25380 0.25439 0.26618 0.27254 0.28473 0.30078 0.30713 0.32189 0.33167 0.33410 0.33880 0.33989 0.34043 0.34236 0.34465 0.34948 0.35047 0.35519 0.36183 0.36457 0.36893 0.36896 0.37095 0.37302 0.37352 0.40277 0.42609 0.43233 0.44332 0.44481 0.46581 0.49013 0.49602 0.50618 0.52380 0.55312 Angle between quadratic step and forces= 73.21 degrees. 1 2 0.00045471 0.00000017 0.00000010 0.00000001 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 3.33768 3.32928 2.60484 2.61121 2.57692 2.57778 2.76579 2.51599 2.56786 2.75233 2.54126 2.49787 2.50590 2.57212 2.91411 2.88645 2.86826 2.05958 2.05863 2.06128 2.05950 2.06042 2.64539 2.64904 2.63354 2.62511 2.04847 2.90894 2.62221 2.04372 2.62683 2.04531 2.03851 2.06114 2.03983 2.05282 2.11614 1.91204 2.25145 1.79378 1.79558 1.93138 1.95192 1.87499 1.92069 1.87006 1.91237 1.94710 1.88358 1.87704 1.91969 1.94196 1.89243 1.87392 1.87383 1.91217 1.93683 1.95412 1.91082 2.15599 2.09072 2.03628 2.11590 2.03130 2.13598 2.13837 2.07955 2.06524 1.82700 1.96613 1.88511 1.96080 1.87833 1.94033 2.06835 2.10451 2.11031 2.06786 2.10654 2.10878 1.92332 2.14346 2.21640 2.07637 2.08730 2.11952 1.88154 1.90473 1.91463 1.90262 1.91535 1.94384 2.00000 2.12744 2.15574 -2.46858 1.73091 -0.34273 -0.99735 1.06095 -3.11603 -3.06841 -0.00966 1.31800 -0.79277 -2.83112 -1.72310 2.44932 0.41096 0.01142 -3.13157 3.06187 -0.08113 0.00502 -3.13160 -0.00773 3.13534 0.00153 3.13805 -3.08963 -1.00006 1.09728 1.04544 3.13501 -1.05084 -1.05362 1.03595 3.13329 1.11860 -3.12171 -0.98083 -2.99847 -0.95559 1.18529 -0.92046 1.12242 -3.01989 -2.04157 1.07804 2.08744 -1.07613 0.03550 -3.12808 -0.02198 3.11915 3.14096 -0.00109 -3.12293 0.01096 -0.00184 3.13204 -3.14036 0.00332 0.00167 -3.13784 0.00406 -3.14067 -3.12989 0.00857 -1.13174 3.10056 0.98467 -3.09540 1.13690 -0.97899 1.03367 -1.01722 -3.13311 -3.14077 0.00065 -0.00127 3.14015 3.13801 -0.00342 -0.00045 3.14131 -0.00003 -0.00000 0.00004 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00003 0.00015 -0.00009 -0.00001 0.00000 -0.00012 0.00003 0.00000 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00012 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00007 -0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00026 -0.00000 0.00006 0.00010 0.00004 0.00006 0.00009 -0.00004 -0.00009 0.00005 -0.00007 0.00005 -0.00007 0.00016 0.00005 0.00016 -0.00027 -0.00001 0.00002 0.00001 -0.00003 0.00009 -0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00011 0.00004 -0.00000 0.00003 0.00005 -0.00007 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00051 -0.00075 -0.00086 0.00001 0.00006 0.00010 -0.00053 0.00013 0.00027 0.00018 0.00018 -0.00053 -0.00063 -0.00062 -0.00007 -0.00003 0.00066 0.00070 -0.00016 -0.00008 -0.00003 -0.00007 0.00013 0.00005 -0.00019 -0.00014 -0.00009 -0.00012 -0.00008 -0.00003 -0.00024 -0.00019 -0.00014 0.00042 0.00066 0.00057 0.00030 0.00054 0.00046 0.00045 0.00070 0.00061 0.00015 0.00015 0.00041 0.00041 0.00027 0.00027 0.00003 0.00005 0.00003 0.00005 -0.00001 -0.00009 -0.00001 -0.00009 -0.00002 0.00014 -0.00005 0.00011 -0.00004 -0.00008 0.00004 -0.00000 -0.00037 -0.00035 -0.00038 -0.00032 -0.00030 -0.00033 -0.00038 -0.00036 -0.00039 -0.00002 -0.00001 -0.00018 -0.00017 0.00006 0.00005 0.00010 0.00009 -0.00014 -0.00003 0.00015 -0.00009 -0.00001 0.00000 -0.00012 0.00003 0.00000 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00012 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00007 -0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00026 -0.00000 0.00006 0.00010 0.00004 0.00006 0.00009 -0.00004 -0.00009 0.00005 -0.00007 0.00005 -0.00007 0.00016 0.00005 0.00016 -0.00027 -0.00001 0.00002 0.00001 -0.00003 0.00009 -0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00011 0.00004 -0.00000 0.00003 0.00005 -0.00007 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00051 -0.00075 -0.00086 0.00001 0.00006 0.00010 -0.00053 0.00013 0.00027 0.00018 0.00018 -0.00053 -0.00063 -0.00062 -0.00007 -0.00003 0.00066 0.00070 -0.00016 -0.00008 -0.00003 -0.00007 0.00013 0.00005 -0.00019 -0.00014 -0.00009 -0.00012 -0.00008 -0.00003 -0.00024 -0.00019 -0.00014 0.00042 0.00066 0.00057 0.00030 0.00054 0.00046 0.00045 0.00070 0.00061 0.00015 0.00015 0.00041 0.00041 0.00027 0.00027 0.00003 0.00005 0.00003 0.00005 -0.00001 -0.00009 -0.00001 -0.00009 -0.00002 0.00013 -0.00005 0.00011 -0.00004 -0.00008 0.00004 -0.00000 -0.00037 -0.00035 -0.00038 -0.00032 -0.00030 -0.00033 -0.00038 -0.00036 -0.00039 -0.00002 -0.00001 -0.00018 -0.00017 0.00006 0.00005 0.00010 0.00009 3.33754 3.32925 2.60499 2.61113 2.57691 2.57778 2.76567 2.51602 2.56787 2.75236 2.54131 2.49788 2.50589 2.57218 2.91423 2.88646 2.86826 2.05956 2.05865 2.06128 2.05950 2.06046 2.64546 2.64904 2.63355 2.62508 2.04846 2.90892 2.62218 2.04373 2.62684 2.04532 2.03851 2.06113 2.03982 2.05284 2.11614 1.91204 2.25150 1.79378 1.79558 1.93113 1.95192 1.87505 1.92079 1.87010 1.91243 1.94719 1.88354 1.87695 1.91974 1.94189 1.89248 1.87384 1.87399 1.91222 1.93700 1.95385 1.91082 2.15602 2.09073 2.03625 2.11599 2.03125 2.13595 2.13840 2.07954 2.06522 1.82701 1.96617 1.88500 1.96083 1.87833 1.94035 2.06840 2.10445 2.11033 2.06788 2.10654 2.10877 1.92331 2.14348 2.21639 2.07640 2.08730 2.11949 1.88153 1.90473 1.91463 1.90260 1.91538 1.94384 2.00000 2.12744 2.15574 -2.46909 1.73016 -0.34359 -0.99734 1.06102 -3.11593 -3.06895 -0.00952 1.31827 -0.79259 -2.83094 -1.72363 2.44869 0.41034 0.01135 -3.13161 3.06253 -0.08043 0.00485 -3.13168 -0.00776 3.13528 0.00166 3.13810 -3.08982 -1.00020 1.09719 1.04531 3.13493 -1.05086 -1.05385 1.03576 3.13315 1.11902 -3.12105 -0.98025 -2.99817 -0.95505 1.18575 -0.92000 1.12312 -3.01928 -2.04142 1.07818 2.08786 -1.07572 0.03576 -3.12782 -0.02195 3.11920 3.14099 -0.00104 -3.12293 0.01087 -0.00185 3.13196 -3.14038 0.00345 0.00162 -3.13772 0.00402 -3.14075 -3.12985 0.00857 -1.13211 3.10021 0.98429 -3.09573 1.13660 -0.97932 1.03328 -1.01758 -3.13350 -3.14079 0.00065 -0.00145 3.13999 3.13807 -0.00337 -0.00035 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.002315 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.265236e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0833185168 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 -0.0407140304 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.395507 0.000000 6.805422 9.179635 0.000000 6.851738 9.081051 2.185119 0.000000 7.043811 10.803241 2.786098 3.544842 0.000000 7.075689 10.706498 3.545094 2.781945 2.204055 0.000000 4.958633 8.179504 2.255271 2.254082 2.766095 2.755962 0.000000 4.056539 6.670103 6.215141 4.954984 6.591575 5.396553 4.224342 0.000000 3.925783 7.433396 6.831397 5.701127 6.671400 5.485234 4.655268 1.358854 0.000000 4.776397 6.627517 8.381659 7.086131 8.704536 7.441805 6.385604 2.190493 2.257701 0.000000 3.163707 6.084697 4.277391 3.802113 5.084477 4.675896 2.410356 2.479933 3.164670 4.407776 0.000000 4.222092 6.780444 4.788802 3.563963 5.443663 4.383334 2.926430 1.456473 2.453769 3.610044 1.542082 0.000000 4.217689 6.763152 2.822290 2.850398 4.133499 4.142738 1.463594 3.819536 4.522267 5.862005 1.527444 2.524523 0.000000 2.764636 4.567637 5.275899 4.963928 6.440846 6.173315 3.755051 2.980800 3.795048 4.328857 1.517816 2.534370 2.495262 0.000000 1.766225 4.011935 6.357486 6.253463 7.263428 7.158742 4.757517 3.644594 4.105257 4.459460 2.571129 3.623858 3.605172 1.399878 0.000000 4.038077 4.014975 5.532517 5.097068 7.185651 6.841803 4.446264 3.628242 4.725195 4.787634 2.526457 3.107025 3.062259 1.401813 2.384609 0.000000 6.272333 9.094163 1.378420 1.381795 2.367520 2.366106 1.331406 5.157134 5.684913 7.347369 3.555487 3.774890 2.391946 4.819183 5.941465 5.243246 0.000000 2.692475 2.719792 7.440846 7.382448 8.566371 8.502258 6.035704 4.670331 5.190973 5.021473 3.856347 4.784123 4.769006 2.447751 1.393607 2.776498 7.153038 0.000000 4.542904 2.730371 6.733248 6.412011 8.494810 8.228850 5.785379 4.656750 5.700852 5.321177 3.823358 4.397205 4.362379 2.447149 2.778081 1.389149 6.570663 2.422794 0.000000 4.562425 6.148183 7.272428 5.943077 7.886821 6.657860 5.417646 1.344775 2.208613 1.326063 3.440579 2.528809 4.796276 3.397374 3.886982 3.693595 6.299261 4.560085 4.394771 0.000000 3.989880 1.761777 7.584492 7.428661 9.096240 8.953224 6.448538 5.081471 5.880202 5.411752 4.322984 5.076584 5.054092 2.805876 2.390301 2.388214 7.402392 1.387616 1.390058 4.768208 0.000000 7.153821 10.503979 2.362545 2.359386 1.363647 1.364105 2.371219 5.969591 6.231152 8.121902 4.694194 4.742921 3.748025 6.094311 7.114584 6.665262 1.539344 8.405677 8.018308 7.209009 8.782916 0.000000 4.364612 7.362694 8.081773 6.892518 7.990928 6.762506 5.932114 2.094778 1.321817 1.361109 4.201810 3.493717 5.654188 4.460534 4.522472 5.254976 6.962115 5.342189 5.985057 2.101350 6.005038 7.541137 0.000000 2.577529 6.553668 4.643750 4.368820 4.878676 4.602594 2.549198 2.702095 2.888225 4.495328 1.089884 2.138380 2.121912 2.144727 2.660109 3.418480 3.851971 4.051280 4.590294 3.795542 4.819356 4.727326 3.983856 0.000000 4.836114 7.846395 4.471813 3.073978 4.718700 3.399060 2.560076 2.069911 2.639390 4.209926 2.171028 1.089382 2.743908 3.473264 4.517245 4.106770 3.258360 5.761706 5.438083 3.285310 6.125756 3.949712 3.838734 2.462917 0.000000 4.999149 6.645316 4.832489 3.388978 5.932667 4.809372 3.382337 2.066161 3.306547 3.931915 2.188150 1.090783 2.807956 2.802966 4.060917 2.847661 3.946703 5.028702 4.093597 2.665762 5.019837 5.058487 4.144274 3.058579 1.768568 0.000000 4.046954 6.581529 2.954247 3.660249 4.309093 4.814988 2.069268 4.638360 5.235216 6.554687 2.170823 3.480406 1.089841 2.708655 3.525538 3.321077 2.941751 4.591646 4.429777 5.558602 4.948311 4.224012 6.320908 2.492731 3.756176 3.800607 0.000000 5.045992 6.724838 2.707724 2.468429 4.620929 4.475188 2.097477 4.137847 5.075636 6.142131 2.183493 2.761894 1.090326 2.828587 4.114476 2.872209 2.479153 5.099924 4.142214 4.941962 5.089088 3.993520 6.137754 3.047910 3.050424 2.603599 1.780218 0.000000 4.911084 4.859543 5.030707 4.377619 6.898696 6.423816 4.196521 3.743763 4.978197 5.118338 2.709382 2.956084 2.908314 2.149534 3.372504 1.084006 4.754664 3.860375 2.129312 3.876457 3.364713 6.212422 5.610396 3.760595 3.843680 2.371541 3.378933 2.364175 0.000000 2.805337 2.862947 8.316660 8.352044 9.272789 9.291525 6.860253 5.414266 5.732983 5.498912 4.725161 5.673050 5.666174 3.423594 2.155287 3.857976 8.033224 1.081488 3.404109 5.264816 2.153362 9.219772 5.746178 4.732425 6.609919 6.010564 5.400132 6.090114 4.941851 0.000000 5.625114 2.878455 7.168882 6.784730 9.157261 8.846443 6.468348 5.396171 6.538805 5.980572 4.679558 5.089900 5.053309 3.424607 3.860409 2.153187 7.097879 3.403933 1.082331 5.011717 2.155351 8.587940 6.780418 5.539379 6.106776 4.584203 5.156024 4.626029 2.456188 4.299511 0.000000 5.101556 5.697764 7.324979 5.958112 8.294627 7.094374 5.706490 2.131721 3.235305 2.154876 3.724738 2.855963 4.915067 3.434946 4.069699 3.300762 6.470945 4.535383 3.850379 1.078735 4.421180 7.523471 3.159275 4.325953 3.723698 2.576101 5.674526 4.837232 3.356009 5.337203 4.279511 0.000000 8.193816 11.277524 2.619337 2.611569 2.012944 2.013834 3.307625 6.827950 7.166308 8.976673 5.611729 5.566476 4.566830 6.963235 8.054371 7.391029 2.187016 9.306805 8.725130 8.015059 9.584124 1.090707 8.458325 5.747815 4.770012 5.727933 5.031811 4.610388 6.823262 10.159228 9.199875 8.248825 0.000000 4.781949 8.058310 8.914797 7.782933 8.565374 7.357374 6.710276 3.135701 2.102390 2.154128 5.091346 4.480100 6.533162 5.360521 5.238790 6.238262 7.767164 6.006554 6.909449 3.143632 6.787578 8.214616 1.079432 4.707325 4.709656 5.192442 7.140594 7.099725 6.652624 6.251733 7.734027 4.173088 9.154198 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112032 0.1169452 0.1014705 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= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228644659 -2061.68228645 1 2.055412494175e+03 -9.459844925018e+03 3.045710169567e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.14D+02 5.88D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.90D+01 1.22D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.66D-01 5.05D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.24D-03 3.84D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.44D-06 2.44D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.20D-08 1.08D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.80D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.27D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.190 14.585 232.687 7.749 35.212 251.024 329.408 13.859 258.263 11.149 45.744 301.575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80134.800S Thu Aug 26 02:14:59 2021 6.80186002e-01 -1.94162372e+00 -1.53736856e+00 3.01189778e+02 1.45852340e+01 2.32687083e+02 7.74874920e+00 3.52120107e+01 2.51023612e+02 -9.5102 -0.0016 -0.0005 0.0019 9.7837 14.7918 23.1986 25.7409 29.1679 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 23.1127 25.7286 28.3624 33.3755 38.8227 60.4266 74.5489 82.7607 96.2901 129.9186 135.6377 166.5555 171.8674 182.6630 211.1630 215.8019 241.3366 316.4034 342.3648 352.1495 374.7719 398.4148 400.9690 413.9912 436.4797 456.8562 487.3055 527.5608 535.8045 570.5057 580.2903 588.0729 660.6109 663.7560 691.0009 708.4277 716.5084 740.5545 762.6031 817.9429 834.6425 847.1983 871.0248 890.6800 901.4042 902.5343 944.4790 983.3265 988.1883 995.7123 1000.1328 1033.6182 1053.8519 1056.6150 1066.6194 1101.4447 1106.1276 1120.4246 1140.1423 1145.3183 1173.0816 1199.2314 1222.4788 1225.6988 1277.7573 1283.3737 1296.6835 1312.3185 1321.2567 1336.5558 1362.2364 1370.8831 1375.5338 1386.9310 1411.4182 1415.6015 1425.1924 1447.7553 1480.1772 1497.7258 1502.3875 1511.7202 1529.3385 1595.7549 1626.7638 3077.5582 3086.9868 3102.9928 3134.2217 3137.7114 3142.6403 3178.9807 3205.7338 3214.9995 3248.3090 3256.7171 8.4191 13.7751 10.8164 10.8176 8.5361 6.3271 10.1788 9.9804 5.6096 9.2695 10.6681 7.2456 6.1505 7.3448 9.5816 14.2597 4.4120 5.8449 7.3794 13.9813 3.8107 10.5587 3.1383 7.6509 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0.0042108 -0.0312027 0.0757145 -0.0781282 0.0039222 -0.0799976 0.1093227 290.170208|-29.2699986|248.4205749|3.4212743|35.9155924|246.3096907 -0.000003738 0.000033886 0.000006762 0.000006108 0.000000371 -0.000003388 0.000027362 0.000030852 0.000022766 0.000003568 -0.000010165 0.000005482 0.000001961 0.000007079 0.000020476 -0.000002625 0.000003700 0.000008647 -0.000030791 -0.000000850 0.000008916 -0.000003342 0.000007862 -0.000027723 0.000018792 -0.000013494 -0.000014387 -0.000008913 -0.000005083 0.000004707 0.000000206 0.000017676 -0.000022540 0.000028527 -0.000009543 0.000013864 0.000034697 -0.000016232 -0.000019498 0.000013942 0.000004644 0.000023634 -0.000003746 -0.000014636 -0.000042575 -0.000008425 0.000010730 0.000001403 -0.000023247 -0.000030561 0.000030280 0.000013346 0.000021215 0.000005737 0.000011263 -0.000015529 -0.000002888 -0.000026756 -0.000002851 -0.000001060 -0.000009939 -0.000000516 -0.000012425 0.000010392 0.000004626 0.000026084 -0.000000590 -0.000001197 -0.000048080 0.000010697 0.000010740 0.000007398 -0.000001461 -0.000011238 -0.000001257 -0.000015131 -0.000010884 -0.000000106 0.000003184 0.000014522 0.000019852 -0.000019830 -0.000008132 0.000023827 -0.000010760 -0.000007914 -0.000000072 0.000005893 0.000001913 -0.000010796 -0.000009157 -0.000007948 0.000006496 -0.000012045 -0.000009512 -0.000016663 -0.000002359 0.000000967 0.000016530 0.000002918 0.000005502 -0.000029404 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 26-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 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/octanol/CONF402 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF402 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2297.0833185168 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 -0.0407140304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395507 0.000000 6.805422 9.179635 0.000000 6.851738 9.081051 2.185119 0.000000 7.043811 10.803241 2.786098 3.544842 0.000000 7.075689 10.706498 3.545094 2.781945 2.204055 0.000000 4.958633 8.179504 2.255271 2.254082 2.766095 2.755962 0.000000 4.056539 6.670103 6.215141 4.954984 6.591575 5.396553 4.224342 0.000000 3.925783 7.433396 6.831397 5.701127 6.671400 5.485234 4.655268 1.358854 0.000000 4.776397 6.627517 8.381659 7.086131 8.704536 7.441805 6.385604 2.190493 2.257701 0.000000 3.163707 6.084697 4.277391 3.802113 5.084477 4.675896 2.410356 2.479933 3.164670 4.407776 0.000000 4.222092 6.780444 4.788802 3.563963 5.443663 4.383334 2.926430 1.456473 2.453769 3.610044 1.542082 0.000000 4.217689 6.763152 2.822290 2.850398 4.133499 4.142738 1.463594 3.819536 4.522267 5.862005 1.527444 2.524523 0.000000 2.764636 4.567637 5.275899 4.963928 6.440846 6.173315 3.755051 2.980800 3.795048 4.328857 1.517816 2.534370 2.495262 0.000000 1.766225 4.011935 6.357486 6.253463 7.263428 7.158742 4.757517 3.644594 4.105257 4.459460 2.571129 3.623858 3.605172 1.399878 0.000000 4.038077 4.014975 5.532517 5.097068 7.185651 6.841803 4.446264 3.628242 4.725195 4.787634 2.526457 3.107025 3.062259 1.401813 2.384609 0.000000 6.272333 9.094163 1.378420 1.381795 2.367520 2.366106 1.331406 5.157134 5.684913 7.347369 3.555487 3.774890 2.391946 4.819183 5.941465 5.243246 0.000000 2.692475 2.719792 7.440846 7.382448 8.566371 8.502258 6.035704 4.670331 5.190973 5.021473 3.856347 4.784123 4.769006 2.447751 1.393607 2.776498 7.153038 0.000000 4.542904 2.730371 6.733248 6.412011 8.494810 8.228850 5.785379 4.656750 5.700852 5.321177 3.823358 4.397205 4.362379 2.447149 2.778081 1.389149 6.570663 2.422794 0.000000 4.562425 6.148183 7.272428 5.943077 7.886821 6.657860 5.417646 1.344775 2.208613 1.326063 3.440579 2.528809 4.796276 3.397374 3.886982 3.693595 6.299261 4.560085 4.394771 0.000000 3.989880 1.761777 7.584492 7.428661 9.096240 8.953224 6.448538 5.081471 5.880202 5.411752 4.322984 5.076584 5.054092 2.805876 2.390301 2.388214 7.402392 1.387616 1.390058 4.768208 0.000000 7.153821 10.503979 2.362545 2.359386 1.363647 1.364105 2.371219 5.969591 6.231152 8.121902 4.694194 4.742921 3.748025 6.094311 7.114584 6.665262 1.539344 8.405677 8.018308 7.209009 8.782916 0.000000 4.364612 7.362694 8.081773 6.892518 7.990928 6.762506 5.932114 2.094778 1.321817 1.361109 4.201810 3.493717 5.654188 4.460534 4.522472 5.254976 6.962115 5.342189 5.985057 2.101350 6.005038 7.541137 0.000000 2.577529 6.553668 4.643750 4.368820 4.878676 4.602594 2.549198 2.702095 2.888225 4.495328 1.089884 2.138380 2.121912 2.144727 2.660109 3.418480 3.851971 4.051280 4.590294 3.795542 4.819356 4.727326 3.983856 0.000000 4.836114 7.846395 4.471813 3.073978 4.718700 3.399060 2.560076 2.069911 2.639390 4.209926 2.171028 1.089382 2.743908 3.473264 4.517245 4.106770 3.258360 5.761706 5.438083 3.285310 6.125756 3.949712 3.838734 2.462917 0.000000 4.999149 6.645316 4.832489 3.388978 5.932667 4.809372 3.382337 2.066161 3.306547 3.931915 2.188150 1.090783 2.807956 2.802966 4.060917 2.847661 3.946703 5.028702 4.093597 2.665762 5.019837 5.058487 4.144274 3.058579 1.768568 0.000000 4.046954 6.581529 2.954247 3.660249 4.309093 4.814988 2.069268 4.638360 5.235216 6.554687 2.170823 3.480406 1.089841 2.708655 3.525538 3.321077 2.941751 4.591646 4.429777 5.558602 4.948311 4.224012 6.320908 2.492731 3.756176 3.800607 0.000000 5.045992 6.724838 2.707724 2.468429 4.620929 4.475188 2.097477 4.137847 5.075636 6.142131 2.183493 2.761894 1.090326 2.828587 4.114476 2.872209 2.479153 5.099924 4.142214 4.941962 5.089088 3.993520 6.137754 3.047910 3.050424 2.603599 1.780218 0.000000 4.911084 4.859543 5.030707 4.377619 6.898696 6.423816 4.196521 3.743763 4.978197 5.118338 2.709382 2.956084 2.908314 2.149534 3.372504 1.084006 4.754664 3.860375 2.129312 3.876457 3.364713 6.212422 5.610396 3.760595 3.843680 2.371541 3.378933 2.364175 0.000000 2.805337 2.862947 8.316660 8.352044 9.272789 9.291525 6.860253 5.414266 5.732983 5.498912 4.725161 5.673050 5.666174 3.423594 2.155287 3.857976 8.033224 1.081488 3.404109 5.264816 2.153362 9.219772 5.746178 4.732425 6.609919 6.010564 5.400132 6.090114 4.941851 0.000000 5.625114 2.878455 7.168882 6.784730 9.157261 8.846443 6.468348 5.396171 6.538805 5.980572 4.679558 5.089900 5.053309 3.424607 3.860409 2.153187 7.097879 3.403933 1.082331 5.011717 2.155351 8.587940 6.780418 5.539379 6.106776 4.584203 5.156024 4.626029 2.456188 4.299511 0.000000 5.101556 5.697764 7.324979 5.958112 8.294627 7.094374 5.706490 2.131721 3.235305 2.154876 3.724738 2.855963 4.915067 3.434946 4.069699 3.300762 6.470945 4.535383 3.850379 1.078735 4.421180 7.523471 3.159275 4.325953 3.723698 2.576101 5.674526 4.837232 3.356009 5.337203 4.279511 0.000000 8.193816 11.277524 2.619337 2.611569 2.012944 2.013834 3.307625 6.827950 7.166308 8.976673 5.611729 5.566476 4.566830 6.963235 8.054371 7.391029 2.187016 9.306805 8.725130 8.015059 9.584124 1.090707 8.458325 5.747815 4.770012 5.727933 5.031811 4.610388 6.823262 10.159228 9.199875 8.248825 0.000000 4.781949 8.058310 8.914797 7.782933 8.565374 7.357374 6.710276 3.135701 2.102390 2.154128 5.091346 4.480100 6.533162 5.360521 5.238790 6.238262 7.767164 6.006554 6.909449 3.143632 6.787578 8.214616 1.079432 4.707325 4.709656 5.192442 7.140594 7.099725 6.652624 6.251733 7.734027 4.173088 9.154198 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112032 0.1169452 0.1014705 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= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228644682 -2061.68228644677 0.000000000052 -2061.68228645 2 2.055412494371e+03 -9.459844925640e+03 3.045710169993e+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. PT1643.100S Thu Aug 26 02:16:23 2021 GINC-CIBELES2-322 PAULAPLA 26-Aug-2021 0 Wavefunction tetraconazole CONF402 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822864 RMSD=1.303e-09 Dipole=1.1181169,1.8152066,1.4320956 Quadrupole=-3.2350244,-5.0099969,8.2450213,-2.3726844,7.0012691,3.3144981 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.753131237 -0.2680758924 -2.5783456601 0 -4.7781789854 3.2635321671 0.1581351845 0 4.2152621912 1.4250515447 0.2190404809 0 3.5509668123 0.0143275129 1.7498299069 0 5.1657230292 -0.6893009703 -1.3264303373 0 4.4820200024 -2.1099882022 0.2137179938 0 2.6561551389 -0.1144980999 -0.315019444 0 -0.86535454 -2.0814363593 0.9400472134 0 -0.9126637142 -3.0843234944 0.0243710352 0 -2.8424749973 -2.9900625511 1.1923422783 0 0.2527533279 -0.1463675054 -0.1348532345 0 0.2741293253 -1.1771536577 1.0118980812 0 1.493242396 0.7433384594 -0.0829494905 0 -1.0016808396 0.7075374906 -0.1031254949 0 -1.9577379666 0.715467176 -1.1256476131 0 -1.2600632691 1.5246655286 1.0062082406 0 3.7580892367 0.1358164197 0.3890583885 0 -3.114573207 1.4897671045 -1.0598310989 0 -2.4003390076 2.3119843985 1.1043687925 0 -2.0255153546 -2.0364738606 1.618593288 0 -3.319161433 2.2807626165 0.0617511587 0 4.8952692443 -0.8271775068 0.0029976738 0 -2.1142717479 -3.6000912789 0.2175593209 0 0.293669871 -0.7003439696 -1.072554307 0 1.181948425 -1.77680264 0.9567703951 0 0.2436207553 -0.6864273371 1.9855838315 0 1.4735266633 1.4869709554 -0.8794265535 0 1.5956556798 1.2444609415 0.8799622271 0 -0.5505784177 1.5424414367 1.8255888712 0 -3.8357870428 1.4709823009 -1.8655068588 0 -2.5698347716 2.9328634728 1.9745536744 0 -2.2219262503 -1.3118848133 2.3932299246 0 5.7971501468 -0.6305147941 0.5840117035 0 -2.473034553 -4.4408701611 -0.3565085946 Gaussian 16 26-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 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/octanol/CONF402 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF402 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2297.0833185168 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 -0.0407140304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395507 0.000000 6.805422 9.179635 0.000000 6.851738 9.081051 2.185119 0.000000 7.043811 10.803241 2.786098 3.544842 0.000000 7.075689 10.706498 3.545094 2.781945 2.204055 0.000000 4.958633 8.179504 2.255271 2.254082 2.766095 2.755962 0.000000 4.056539 6.670103 6.215141 4.954984 6.591575 5.396553 4.224342 0.000000 3.925783 7.433396 6.831397 5.701127 6.671400 5.485234 4.655268 1.358854 0.000000 4.776397 6.627517 8.381659 7.086131 8.704536 7.441805 6.385604 2.190493 2.257701 0.000000 3.163707 6.084697 4.277391 3.802113 5.084477 4.675896 2.410356 2.479933 3.164670 4.407776 0.000000 4.222092 6.780444 4.788802 3.563963 5.443663 4.383334 2.926430 1.456473 2.453769 3.610044 1.542082 0.000000 4.217689 6.763152 2.822290 2.850398 4.133499 4.142738 1.463594 3.819536 4.522267 5.862005 1.527444 2.524523 0.000000 2.764636 4.567637 5.275899 4.963928 6.440846 6.173315 3.755051 2.980800 3.795048 4.328857 1.517816 2.534370 2.495262 0.000000 1.766225 4.011935 6.357486 6.253463 7.263428 7.158742 4.757517 3.644594 4.105257 4.459460 2.571129 3.623858 3.605172 1.399878 0.000000 4.038077 4.014975 5.532517 5.097068 7.185651 6.841803 4.446264 3.628242 4.725195 4.787634 2.526457 3.107025 3.062259 1.401813 2.384609 0.000000 6.272333 9.094163 1.378420 1.381795 2.367520 2.366106 1.331406 5.157134 5.684913 7.347369 3.555487 3.774890 2.391946 4.819183 5.941465 5.243246 0.000000 2.692475 2.719792 7.440846 7.382448 8.566371 8.502258 6.035704 4.670331 5.190973 5.021473 3.856347 4.784123 4.769006 2.447751 1.393607 2.776498 7.153038 0.000000 4.542904 2.730371 6.733248 6.412011 8.494810 8.228850 5.785379 4.656750 5.700852 5.321177 3.823358 4.397205 4.362379 2.447149 2.778081 1.389149 6.570663 2.422794 0.000000 4.562425 6.148183 7.272428 5.943077 7.886821 6.657860 5.417646 1.344775 2.208613 1.326063 3.440579 2.528809 4.796276 3.397374 3.886982 3.693595 6.299261 4.560085 4.394771 0.000000 3.989880 1.761777 7.584492 7.428661 9.096240 8.953224 6.448538 5.081471 5.880202 5.411752 4.322984 5.076584 5.054092 2.805876 2.390301 2.388214 7.402392 1.387616 1.390058 4.768208 0.000000 7.153821 10.503979 2.362545 2.359386 1.363647 1.364105 2.371219 5.969591 6.231152 8.121902 4.694194 4.742921 3.748025 6.094311 7.114584 6.665262 1.539344 8.405677 8.018308 7.209009 8.782916 0.000000 4.364612 7.362694 8.081773 6.892518 7.990928 6.762506 5.932114 2.094778 1.321817 1.361109 4.201810 3.493717 5.654188 4.460534 4.522472 5.254976 6.962115 5.342189 5.985057 2.101350 6.005038 7.541137 0.000000 2.577529 6.553668 4.643750 4.368820 4.878676 4.602594 2.549198 2.702095 2.888225 4.495328 1.089884 2.138380 2.121912 2.144727 2.660109 3.418480 3.851971 4.051280 4.590294 3.795542 4.819356 4.727326 3.983856 0.000000 4.836114 7.846395 4.471813 3.073978 4.718700 3.399060 2.560076 2.069911 2.639390 4.209926 2.171028 1.089382 2.743908 3.473264 4.517245 4.106770 3.258360 5.761706 5.438083 3.285310 6.125756 3.949712 3.838734 2.462917 0.000000 4.999149 6.645316 4.832489 3.388978 5.932667 4.809372 3.382337 2.066161 3.306547 3.931915 2.188150 1.090783 2.807956 2.802966 4.060917 2.847661 3.946703 5.028702 4.093597 2.665762 5.019837 5.058487 4.144274 3.058579 1.768568 0.000000 4.046954 6.581529 2.954247 3.660249 4.309093 4.814988 2.069268 4.638360 5.235216 6.554687 2.170823 3.480406 1.089841 2.708655 3.525538 3.321077 2.941751 4.591646 4.429777 5.558602 4.948311 4.224012 6.320908 2.492731 3.756176 3.800607 0.000000 5.045992 6.724838 2.707724 2.468429 4.620929 4.475188 2.097477 4.137847 5.075636 6.142131 2.183493 2.761894 1.090326 2.828587 4.114476 2.872209 2.479153 5.099924 4.142214 4.941962 5.089088 3.993520 6.137754 3.047910 3.050424 2.603599 1.780218 0.000000 4.911084 4.859543 5.030707 4.377619 6.898696 6.423816 4.196521 3.743763 4.978197 5.118338 2.709382 2.956084 2.908314 2.149534 3.372504 1.084006 4.754664 3.860375 2.129312 3.876457 3.364713 6.212422 5.610396 3.760595 3.843680 2.371541 3.378933 2.364175 0.000000 2.805337 2.862947 8.316660 8.352044 9.272789 9.291525 6.860253 5.414266 5.732983 5.498912 4.725161 5.673050 5.666174 3.423594 2.155287 3.857976 8.033224 1.081488 3.404109 5.264816 2.153362 9.219772 5.746178 4.732425 6.609919 6.010564 5.400132 6.090114 4.941851 0.000000 5.625114 2.878455 7.168882 6.784730 9.157261 8.846443 6.468348 5.396171 6.538805 5.980572 4.679558 5.089900 5.053309 3.424607 3.860409 2.153187 7.097879 3.403933 1.082331 5.011717 2.155351 8.587940 6.780418 5.539379 6.106776 4.584203 5.156024 4.626029 2.456188 4.299511 0.000000 5.101556 5.697764 7.324979 5.958112 8.294627 7.094374 5.706490 2.131721 3.235305 2.154876 3.724738 2.855963 4.915067 3.434946 4.069699 3.300762 6.470945 4.535383 3.850379 1.078735 4.421180 7.523471 3.159275 4.325953 3.723698 2.576101 5.674526 4.837232 3.356009 5.337203 4.279511 0.000000 8.193816 11.277524 2.619337 2.611569 2.012944 2.013834 3.307625 6.827950 7.166308 8.976673 5.611729 5.566476 4.566830 6.963235 8.054371 7.391029 2.187016 9.306805 8.725130 8.015059 9.584124 1.090707 8.458325 5.747815 4.770012 5.727933 5.031811 4.610388 6.823262 10.159228 9.199875 8.248825 0.000000 4.781949 8.058310 8.914797 7.782933 8.565374 7.357374 6.710276 3.135701 2.102390 2.154128 5.091346 4.480100 6.533162 5.360521 5.238790 6.238262 7.767164 6.006554 6.909449 3.143632 6.787578 8.214616 1.079432 4.707325 4.709656 5.192442 7.140594 7.099725 6.652624 6.251733 7.734027 4.173088 9.154198 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112032 0.1169452 0.1014705 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= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228644682 -2061.68228644679 0.000000000026 -2061.68228645 2 2.055412494371e+03 -9.459844925640e+03 3.045710169993e+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 4.9797 248.98 0.0094 0.000 93 95 -0.18306 93 96 -0.35100 94 95 0.53070 94 96 -0.23219 -2061.49928490 2 Singlet-A 5.5068 225.15 0.1245 0.000 93 95 0.32808 93 96 -0.10216 94 95 0.28148 94 96 0.54348 3 Singlet-A 5.7244 216.59 0.0000 0.000 94 97 0.56835 94 98 -0.39393 4 Singlet-A 5.7395 216.02 0.0021 0.000 92 95 0.67615 93 95 0.14095 5 Singlet-A 5.8228 212.93 0.0175 0.000 92 95 -0.10596 92 96 0.66459 93 96 0.19925 6 Singlet-A 6.0325 205.53 0.0598 0.000 93 95 -0.10342 93 96 0.16273 93 97 0.52290 93 98 -0.35837 7 Singlet-A 6.0414 205.23 0.2180 0.000 92 95 -0.11540 93 95 0.39916 93 96 -0.22718 93 97 0.18192 93 98 -0.14635 94 95 -0.10287 94 96 -0.21088 94 97 -0.19404 94 98 -0.30898 8 Singlet-A 6.0685 204.31 0.4620 0.000 92 96 -0.15893 93 95 0.35495 93 96 0.33933 94 95 0.24409 94 96 -0.28094 94 97 0.12248 94 98 0.17307 9 Singlet-A 6.1135 202.80 0.2790 0.000 93 95 0.13954 93 96 -0.31885 94 95 -0.19428 94 97 0.31674 94 98 0.43327 94 99 -0.10146 10 Singlet-A 6.2823 197.35 0.0083 0.000 91 95 0.49133 91 96 0.22915 91 97 0.28298 91 98 0.32775 PT38656.400S Thu Aug 26 02:55:50 2021 GINC-CIBELES2-322 PAULAPLA 26-Aug-2021 0 Electronic spectrum tetraconazole CONF402 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822864 RMSD=1.310e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.753131237 -0.2680758924 -2.5783456601 0 -4.7781789854 3.2635321671 0.1581351845 0 4.2152621912 1.4250515447 0.2190404809 0 3.5509668123 0.0143275129 1.7498299069 0 5.1657230292 -0.6893009703 -1.3264303373 0 4.4820200024 -2.1099882022 0.2137179938 0 2.6561551389 -0.1144980999 -0.315019444 0 -0.86535454 -2.0814363593 0.9400472134 0 -0.9126637142 -3.0843234944 0.0243710352 0 -2.8424749973 -2.9900625511 1.1923422783 0 0.2527533279 -0.1463675054 -0.1348532345 0 0.2741293253 -1.1771536577 1.0118980812 0 1.493242396 0.7433384594 -0.0829494905 0 -1.0016808396 0.7075374906 -0.1031254949 0 -1.9577379666 0.715467176 -1.1256476131 0 -1.2600632691 1.5246655286 1.0062082406 0 3.7580892367 0.1358164197 0.3890583885 0 -3.114573207 1.4897671045 -1.0598310989 0 -2.4003390076 2.3119843985 1.1043687925 0 -2.0255153546 -2.0364738606 1.618593288 0 -3.319161433 2.2807626165 0.0617511587 0 4.8952692443 -0.8271775068 0.0029976738 0 -2.1142717479 -3.6000912789 0.2175593209 0 0.293669871 -0.7003439696 -1.072554307 0 1.181948425 -1.77680264 0.9567703951 0 0.2436207553 -0.6864273371 1.9855838315 0 1.4735266633 1.4869709554 -0.8794265535 0 1.5956556798 1.2444609415 0.8799622271 0 -0.5505784177 1.5424414367 1.8255888712 0 -3.8357870428 1.4709823009 -1.8655068588 0 -2.5698347716 2.9328634728 1.9745536744 0 -2.2219262503 -1.3118848133 2.3932299246 0 5.7971501468 -0.6305147941 0.5840117035 0 -2.473034553 -4.4408701611 -0.3565085946 Gaussian 16 26-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 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/octanol/CONF402 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF402 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2297.0833185168 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 -0.0407140304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395507 0.000000 6.805422 9.179635 0.000000 6.851738 9.081051 2.185119 0.000000 7.043811 10.803241 2.786098 3.544842 0.000000 7.075689 10.706498 3.545094 2.781945 2.204055 0.000000 4.958633 8.179504 2.255271 2.254082 2.766095 2.755962 0.000000 4.056539 6.670103 6.215141 4.954984 6.591575 5.396553 4.224342 0.000000 3.925783 7.433396 6.831397 5.701127 6.671400 5.485234 4.655268 1.358854 0.000000 4.776397 6.627517 8.381659 7.086131 8.704536 7.441805 6.385604 2.190493 2.257701 0.000000 3.163707 6.084697 4.277391 3.802113 5.084477 4.675896 2.410356 2.479933 3.164670 4.407776 0.000000 4.222092 6.780444 4.788802 3.563963 5.443663 4.383334 2.926430 1.456473 2.453769 3.610044 1.542082 0.000000 4.217689 6.763152 2.822290 2.850398 4.133499 4.142738 1.463594 3.819536 4.522267 5.862005 1.527444 2.524523 0.000000 2.764636 4.567637 5.275899 4.963928 6.440846 6.173315 3.755051 2.980800 3.795048 4.328857 1.517816 2.534370 2.495262 0.000000 1.766225 4.011935 6.357486 6.253463 7.263428 7.158742 4.757517 3.644594 4.105257 4.459460 2.571129 3.623858 3.605172 1.399878 0.000000 4.038077 4.014975 5.532517 5.097068 7.185651 6.841803 4.446264 3.628242 4.725195 4.787634 2.526457 3.107025 3.062259 1.401813 2.384609 0.000000 6.272333 9.094163 1.378420 1.381795 2.367520 2.366106 1.331406 5.157134 5.684913 7.347369 3.555487 3.774890 2.391946 4.819183 5.941465 5.243246 0.000000 2.692475 2.719792 7.440846 7.382448 8.566371 8.502258 6.035704 4.670331 5.190973 5.021473 3.856347 4.784123 4.769006 2.447751 1.393607 2.776498 7.153038 0.000000 4.542904 2.730371 6.733248 6.412011 8.494810 8.228850 5.785379 4.656750 5.700852 5.321177 3.823358 4.397205 4.362379 2.447149 2.778081 1.389149 6.570663 2.422794 0.000000 4.562425 6.148183 7.272428 5.943077 7.886821 6.657860 5.417646 1.344775 2.208613 1.326063 3.440579 2.528809 4.796276 3.397374 3.886982 3.693595 6.299261 4.560085 4.394771 0.000000 3.989880 1.761777 7.584492 7.428661 9.096240 8.953224 6.448538 5.081471 5.880202 5.411752 4.322984 5.076584 5.054092 2.805876 2.390301 2.388214 7.402392 1.387616 1.390058 4.768208 0.000000 7.153821 10.503979 2.362545 2.359386 1.363647 1.364105 2.371219 5.969591 6.231152 8.121902 4.694194 4.742921 3.748025 6.094311 7.114584 6.665262 1.539344 8.405677 8.018308 7.209009 8.782916 0.000000 4.364612 7.362694 8.081773 6.892518 7.990928 6.762506 5.932114 2.094778 1.321817 1.361109 4.201810 3.493717 5.654188 4.460534 4.522472 5.254976 6.962115 5.342189 5.985057 2.101350 6.005038 7.541137 0.000000 2.577529 6.553668 4.643750 4.368820 4.878676 4.602594 2.549198 2.702095 2.888225 4.495328 1.089884 2.138380 2.121912 2.144727 2.660109 3.418480 3.851971 4.051280 4.590294 3.795542 4.819356 4.727326 3.983856 0.000000 4.836114 7.846395 4.471813 3.073978 4.718700 3.399060 2.560076 2.069911 2.639390 4.209926 2.171028 1.089382 2.743908 3.473264 4.517245 4.106770 3.258360 5.761706 5.438083 3.285310 6.125756 3.949712 3.838734 2.462917 0.000000 4.999149 6.645316 4.832489 3.388978 5.932667 4.809372 3.382337 2.066161 3.306547 3.931915 2.188150 1.090783 2.807956 2.802966 4.060917 2.847661 3.946703 5.028702 4.093597 2.665762 5.019837 5.058487 4.144274 3.058579 1.768568 0.000000 4.046954 6.581529 2.954247 3.660249 4.309093 4.814988 2.069268 4.638360 5.235216 6.554687 2.170823 3.480406 1.089841 2.708655 3.525538 3.321077 2.941751 4.591646 4.429777 5.558602 4.948311 4.224012 6.320908 2.492731 3.756176 3.800607 0.000000 5.045992 6.724838 2.707724 2.468429 4.620929 4.475188 2.097477 4.137847 5.075636 6.142131 2.183493 2.761894 1.090326 2.828587 4.114476 2.872209 2.479153 5.099924 4.142214 4.941962 5.089088 3.993520 6.137754 3.047910 3.050424 2.603599 1.780218 0.000000 4.911084 4.859543 5.030707 4.377619 6.898696 6.423816 4.196521 3.743763 4.978197 5.118338 2.709382 2.956084 2.908314 2.149534 3.372504 1.084006 4.754664 3.860375 2.129312 3.876457 3.364713 6.212422 5.610396 3.760595 3.843680 2.371541 3.378933 2.364175 0.000000 2.805337 2.862947 8.316660 8.352044 9.272789 9.291525 6.860253 5.414266 5.732983 5.498912 4.725161 5.673050 5.666174 3.423594 2.155287 3.857976 8.033224 1.081488 3.404109 5.264816 2.153362 9.219772 5.746178 4.732425 6.609919 6.010564 5.400132 6.090114 4.941851 0.000000 5.625114 2.878455 7.168882 6.784730 9.157261 8.846443 6.468348 5.396171 6.538805 5.980572 4.679558 5.089900 5.053309 3.424607 3.860409 2.153187 7.097879 3.403933 1.082331 5.011717 2.155351 8.587940 6.780418 5.539379 6.106776 4.584203 5.156024 4.626029 2.456188 4.299511 0.000000 5.101556 5.697764 7.324979 5.958112 8.294627 7.094374 5.706490 2.131721 3.235305 2.154876 3.724738 2.855963 4.915067 3.434946 4.069699 3.300762 6.470945 4.535383 3.850379 1.078735 4.421180 7.523471 3.159275 4.325953 3.723698 2.576101 5.674526 4.837232 3.356009 5.337203 4.279511 0.000000 8.193816 11.277524 2.619337 2.611569 2.012944 2.013834 3.307625 6.827950 7.166308 8.976673 5.611729 5.566476 4.566830 6.963235 8.054371 7.391029 2.187016 9.306805 8.725130 8.015059 9.584124 1.090707 8.458325 5.747815 4.770012 5.727933 5.031811 4.610388 6.823262 10.159228 9.199875 8.248825 0.000000 4.781949 8.058310 8.914797 7.782933 8.565374 7.357374 6.710276 3.135701 2.102390 2.154128 5.091346 4.480100 6.533162 5.360521 5.238790 6.238262 7.767164 6.006554 6.909449 3.143632 6.787578 8.214616 1.079432 4.707325 4.709656 5.192442 7.140594 7.099725 6.652624 6.251733 7.734027 4.173088 9.154198 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112032 0.1169452 0.1014705 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= 1.09D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.31D-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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68535606752 -2061.72587110876 -0.040515041243 -2061.76636273207 -0.040491623304 -2061.76712964350 -0.000766911432 -2061.76719344299 -0.000063799492 -2061.76719682563 -0.000003382639 -2061.76719762797 -0.000000802344 -2061.76719767566 -0.000000047692 -2061.76719768308 -0.000000007414 -2061.76719768365 -0.000000000574 -2061.76719768365 0.000000000003 -2061.76719768361 0.000000000045 -2061.76719768 12 2.054993342877e+03 -9.460085631740e+03 3.046285116350e+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. PT34797.500S Thu Aug 26 03:27:39 2021 GINC-CIBELES2-322 PAULAPLA 26-Aug-2021 0 Single Point tetraconazole CONF402 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7671977 RMSD=5.661e-09 Dipole=1.1185627,1.7676784,1.392973 Quadrupole=-3.4377946,-4.8067664,8.2445611,-2.2984449,6.6922898,3.1997929 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.753131237 -0.2680758924 -2.5783456601 0 -4.7781789854 3.2635321671 0.1581351845 0 4.2152621912 1.4250515447 0.2190404809 0 3.5509668123 0.0143275129 1.7498299069 0 5.1657230292 -0.6893009703 -1.3264303373 0 4.4820200024 -2.1099882022 0.2137179938 0 2.6561551389 -0.1144980999 -0.315019444 0 -0.86535454 -2.0814363593 0.9400472134 0 -0.9126637142 -3.0843234944 0.0243710352 0 -2.8424749973 -2.9900625511 1.1923422783 0 0.2527533279 -0.1463675054 -0.1348532345 0 0.2741293253 -1.1771536577 1.0118980812 0 1.493242396 0.7433384594 -0.0829494905 0 -1.0016808396 0.7075374906 -0.1031254949 0 -1.9577379666 0.715467176 -1.1256476131 0 -1.2600632691 1.5246655286 1.0062082406 0 3.7580892367 0.1358164197 0.3890583885 0 -3.114573207 1.4897671045 -1.0598310989 0 -2.4003390076 2.3119843985 1.1043687925 0 -2.0255153546 -2.0364738606 1.618593288 0 -3.319161433 2.2807626165 0.0617511587 0 4.8952692443 -0.8271775068 0.0029976738 0 -2.1142717479 -3.6000912789 0.2175593209 0 0.293669871 -0.7003439696 -1.072554307 0 1.181948425 -1.77680264 0.9567703951 0 0.2436207553 -0.6864273371 1.9855838315 0 1.4735266633 1.4869709554 -0.8794265535 0 1.5956556798 1.2444609415 0.8799622271 0 -0.5505784177 1.5424414367 1.8255888712 0 -3.8357870428 1.4709823009 -1.8655068588 0 -2.5698347716 2.9328634728 1.9745536744 0 -2.2219262503 -1.3118848133 2.3932299246 0 5.7971501468 -0.6305147941 0.5840117035 0 -2.473034553 -4.4408701611 -0.3565085946