Gaussian 16 GINC-BELVIS15 PAULAPLA Optimization tetraconazole CONF27 octanol EM64L-G16RevC.01 13-Sep-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-2635474/Gau-31623.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2635474/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF27/opt #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 CONF27 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 1.7342 1.7273 1.3601 1.3581 1.3517 1.3509 1.4356 1.3309 1.3352 1.4419 1.3346 1.3095 1.3114 1.3465 1.5366 1.5275 1.5085 1.0912 1.0892 1.0893 1.0919 1.0869 1.3954 1.3939 1.3857 1.3847 1.0817 1.5279 1.3839 1.0811 1.3832 1.081 1.079 1.091 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.617 121.7989 109.7371 128.3979 102.6966 102.5559 113.5688 110.4189 105.2459 111.8853 107.0291 108.2843 113.4854 107.2191 108.8929 109.3568 110.7566 106.8615 110.1844 111.7122 104.5513 110.0835 112.5848 107.6135 121.7794 121.6155 116.531 120.4964 116.9912 122.5111 122.3913 120.206 117.4027 105.0844 112.6543 108.1416 112.1221 108.3788 110.2143 118.7275 120.4493 120.8231 118.9467 120.0324 121.0205 110.1795 123.0153 126.8036 119.2016 119.9091 120.8888 107.9311 108.7043 109.59 108.8399 109.6457 112.0349 114.8296 121.8095 123.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.4892 -23.2068 -139.3016 -54.228 64.071 -175.1069 177.4647 0.1881 -72.7116 166.424 51.145 104.017 -16.8473 -132.1263 -0.3583 -179.9123 -177.4048 3.0413 0.0381 179.6305 0.3513 179.8842 -0.2446 -179.83 71.9822 -168.3646 -50.8533 -54.6261 65.0271 -177.4616 -171.2699 -51.6166 65.8946 53.8521 177.4995 -62.4326 179.6858 -56.6669 63.4011 -61.8483 61.7991 -178.133 -85.1957 91.5637 147.2627 -35.9779 29.5453 -153.6953 -1.9157 177.6449 -178.8314 0.7292 -177.5504 2.3536 -0.6293 179.2748 179.155 -0.7673 -0.4201 179.6575 0.2252 179.9781 -179.6814 0.0714 -65.3013 177.3786 55.9575 -178.7193 63.9607 -57.4605 58.242 -59.078 179.5008 -179.7653 -0.0231 0.1567 179.899 179.8577 0.1173 0.1074 -179.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2339.7546964635 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= 1.49D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.93D-07 NBFU= 585 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00375 0.00406 0.00511 0.00697 0.00891 0.01560 0.01694 0.01839 0.02207 0.02247 0.02262 0.02286 0.02295 0.02300 0.02310 0.02317 0.02634 0.02647 0.03121 0.04394 0.04785 0.05104 0.05268 0.05428 0.05674 0.05959 0.05984 0.07212 0.07535 0.08479 0.09245 0.09813 0.11659 0.13238 0.13801 0.15943 0.15987 0.15996 0.16004 0.16047 0.16165 0.18316 0.18822 0.19021 0.20352 0.21712 0.21975 0.22506 0.23278 0.23292 0.24028 0.24283 0.24541 0.24677 0.24914 0.25005 0.25101 0.25940 0.26962 0.28923 0.29478 0.30613 0.32276 0.32647 0.33710 0.34467 0.34578 0.34802 0.34945 0.35036 0.35746 0.35798 0.35868 0.35992 0.36121 0.36171 0.36384 0.37401 0.40224 0.43495 0.45229 0.47365 0.48003 0.48689 0.49266 0.49632 0.51135 0.53366 0.54004 0.54736 0.55465 0.56934 0.58048 0.61330 0.63509 -2.46009476e-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 3.34023 3.32952 2.60821 2.60785 2.57912 2.57638 2.76520 2.51635 2.57126 2.75433 2.54220 2.49906 2.50552 2.57153 2.92490 2.89276 2.86372 2.06152 2.05957 2.05943 2.05953 2.05320 2.64844 2.64745 2.62973 2.62836 2.04605 2.90857 2.62495 2.04407 2.62410 2.04516 2.03884 2.06100 2.03997 2.05345 2.12683 1.90999 2.24431 1.79426 1.79618 1.96645 1.94005 1.83831 1.95669 1.85559 1.89966 1.98101 1.86722 1.88672 1.91377 1.92040 1.89211 1.89984 1.91871 1.82239 1.93634 1.97460 1.90841 2.13228 2.11538 2.03400 2.10577 2.03607 2.14128 2.13557 2.08886 2.05869 1.82570 1.96833 1.87924 1.96159 1.88193 1.94066 2.06503 2.10536 2.11279 2.07166 2.10337 2.10813 1.92461 2.14251 2.21606 2.07634 2.08813 2.11871 1.88088 1.90182 1.91438 1.90663 1.91567 1.94333 1.99971 2.12683 2.15663 1.81086 -0.31339 -2.35883 -0.94720 1.11148 -3.06009 3.08580 0.00758 -1.35966 2.81026 0.77578 1.70545 -0.40782 -2.44230 -0.00888 3.13517 -3.08160 0.06245 -0.00404 3.13211 0.00594 -3.13824 -0.00105 -3.13710 1.23874 -2.95753 -0.87794 -0.97433 1.11259 -3.09101 -3.02894 -0.94202 1.13757 1.04271 -3.12699 -0.97476 -3.03630 -0.92282 1.22941 -0.96238 1.15111 -2.97985 -1.50018 1.58014 2.56459 -0.63828 0.51684 -2.68603 -0.03039 3.09887 -3.11340 0.01586 -3.09880 0.03066 -0.01518 3.11428 3.12204 -0.01769 -0.00769 3.13577 0.00644 3.14030 -3.12322 0.01064 -1.12714 3.10533 0.98668 -3.08821 1.14426 -0.97439 1.03722 -1.01349 -3.13214 -3.13919 -0.00195 0.00052 3.13777 3.13976 0.00255 0.00592 -3.13129 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00025 0.00027 0.00025 -0.00033 -0.00034 -0.00030 0.00003 -0.00003 0.00004 0.00005 0.00004 0.00012 0.00013 0.00012 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 0.00010 0.00009 0.00007 0.00010 0.00008 0.00006 0.00011 0.00010 0.00008 0.00013 0.00011 0.00013 0.00011 0.00012 0.00010 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00006 0.00002 0.00005 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00006 0.00007 0.00003 0.00002 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00012 0.00012 0.00013 -0.00007 -0.00002 -0.00002 0.00011 0.00004 0.00011 0.00012 0.00015 0.00019 0.00019 0.00023 -0.00009 -0.00004 -0.00015 -0.00010 0.00001 -0.00002 0.00009 0.00004 -0.00006 -0.00002 0.00019 0.00020 0.00014 0.00016 0.00017 0.00012 0.00016 0.00017 0.00011 -0.00007 -0.00009 -0.00005 -0.00006 -0.00007 -0.00004 -0.00008 -0.00010 -0.00006 -0.00012 -0.00009 -0.00013 -0.00010 -0.00009 -0.00005 0.00004 0.00009 0.00000 0.00005 -0.00006 -0.00008 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00002 -0.00000 -0.00000 0.00002 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00002 0.00002 0.00003 0.00005 0.00003 -0.00009 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00037 0.00039 0.00038 -0.00041 -0.00036 -0.00033 0.00014 0.00001 0.00015 0.00017 0.00019 0.00031 0.00032 0.00035 -0.00007 -0.00003 -0.00021 -0.00017 0.00006 -0.00001 0.00010 0.00005 -0.00010 -0.00003 0.00015 0.00014 0.00011 0.00012 0.00011 0.00008 0.00012 0.00011 0.00007 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 0.00003 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00007 -0.00009 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 3.34026 3.32957 2.60823 2.60776 2.57911 2.57638 2.76523 2.51636 2.57125 2.75431 2.54215 2.49902 2.50551 2.57149 2.92490 2.89274 2.86372 2.06154 2.05957 2.05944 2.05952 2.05321 2.64843 2.64748 2.62973 2.62837 2.04605 2.90856 2.62496 2.04406 2.62408 2.04515 2.03884 2.06101 2.03998 2.05345 2.12683 1.90998 2.24432 1.79426 1.79617 1.96645 1.94004 1.83834 1.95672 1.85555 1.89966 1.98099 1.86723 1.88675 1.91376 1.92042 1.89207 1.89980 1.91870 1.82241 1.93635 1.97462 1.90840 2.13231 2.11538 2.03398 2.10575 2.03606 2.14132 2.13557 2.08888 2.05867 1.82572 1.96831 1.87921 1.96163 1.88195 1.94062 2.06499 2.10539 2.11280 2.07166 2.10336 2.10814 1.92461 2.14252 2.21605 2.07632 2.08812 2.11874 1.88089 1.90183 1.91437 1.90663 1.91566 1.94332 1.99971 2.12683 2.15664 1.81122 -0.31300 -2.35844 -0.94761 1.11112 -3.06042 3.08594 0.00759 -1.35951 2.81043 0.77597 1.70576 -0.40750 -2.44195 -0.00895 3.13514 -3.08181 0.06229 -0.00398 3.13210 0.00604 -3.13819 -0.00115 -3.13713 1.23889 -2.95738 -0.87783 -0.97421 1.11270 -3.09093 -3.02883 -0.94191 1.13764 1.04275 -3.12699 -0.97473 -3.03627 -0.92281 1.22944 -0.96235 1.15111 -2.97983 -1.50017 1.58017 2.56459 -0.63826 0.51687 -2.68598 -0.03039 3.09891 -3.11342 0.01588 -3.09882 0.03064 -0.01518 3.11428 3.12204 -0.01769 -0.00772 3.13574 0.00642 3.14030 -3.12324 0.01064 -1.12714 3.10531 0.98668 -3.08824 1.14421 -0.97442 1.03715 -1.01358 -3.13221 -3.13919 -0.00194 0.00054 3.13779 3.13978 0.00256 0.00591 -3.13130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000726 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.230047e-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 1.7676 1.7619 1.3802 1.38 1.3648 1.3634 1.4633 1.3316 1.3607 1.4575 1.3453 1.3224 1.3259 1.3608 1.5478 1.5308 1.5154 1.0909 1.0899 1.0898 1.0899 1.0865 1.4015 1.401 1.3916 1.3909 1.0827 1.5391 1.3891 1.0817 1.3886 1.0822 1.0789 1.0906 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.654 121.8583 109.4341 128.5896 102.8036 102.9134 112.6693 111.1565 105.3276 112.1098 106.3177 108.8427 113.5037 106.9836 108.1012 109.6507 110.0307 108.4101 108.853 109.9337 104.4152 110.9441 113.1361 109.3436 122.1708 121.2025 116.5397 120.652 116.6581 122.6864 122.3594 119.6828 117.9543 104.6047 112.7772 107.6725 112.3906 107.8265 111.1917 118.3176 120.6282 121.0541 118.6976 120.5141 120.7868 110.2719 122.7568 126.9711 118.9655 119.6411 121.393 107.7664 108.9662 109.6856 109.2417 109.7598 111.3449 114.5747 121.8585 123.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 103.7544 -17.9562 -135.1508 -54.2707 63.6831 -175.3302 176.8033 0.4344 -77.9028 161.0159 44.4488 97.715 -23.3663 -139.9333 -0.5087 179.6322 -176.5625 3.5783 -0.2313 179.4568 0.3404 -179.8079 -0.0604 -179.7425 70.9744 -169.4538 -50.3022 -55.8252 63.7466 -177.1018 -173.5456 -53.9738 65.1778 59.7431 -179.1632 -55.8494 -173.9675 -52.8737 70.4401 -55.1401 65.9537 -170.7325 -85.954 90.5353 146.9401 -36.5706 29.6126 -153.8981 -1.7411 177.5525 -178.3848 0.9088 -177.5484 1.7565 -0.8699 178.435 178.8795 -1.0135 -0.4406 179.6665 0.3689 179.9258 -178.9475 0.6094 -64.5805 177.9224 56.5327 -176.9415 65.5614 -55.8284 59.4285 -58.0686 -179.4583 -179.8625 -0.1117 0.03 179.7807 179.895 0.1459 0.3394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423092559 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 5.341460 0.000000 4.774684 8.641397 0.000000 6.392904 9.172990 2.157712 0.000000 6.360367 10.414756 2.759444 3.508609 0.000000 7.673606 10.879697 3.508210 2.751859 2.185526 0.000000 5.232832 8.173427 2.239537 2.230993 2.716344 2.725721 0.000000 4.559578 6.486924 5.211442 5.805343 5.228307 5.851974 3.662369 0.000000 5.707043 7.114439 5.496895 5.600308 5.282679 5.419072 3.534393 1.335163 0.000000 6.056977 6.398534 7.322407 7.668042 7.248835 7.629013 5.608488 2.169916 2.238058 0.000000 3.077641 6.036101 3.173498 4.082569 4.384733 5.104686 2.430554 2.491251 3.151046 4.440376 0.000000 3.586241 6.690710 4.000404 5.002381 4.242420 5.228766 2.918146 1.441945 2.427103 3.573219 1.536603 0.000000 4.455730 6.776811 2.806604 2.877396 4.039480 4.104818 1.435623 3.158027 3.178068 4.967266 1.527505 2.563484 0.000000 2.722325 4.528427 4.382493 5.142635 5.888186 6.495580 3.772309 2.922236 3.667910 4.302727 1.508505 2.500826 2.515288 0.000000 1.734239 3.972644 5.037385 6.139845 6.702460 7.588482 4.908550 3.851634 4.832262 5.052725 2.537722 3.304601 3.762529 1.395433 0.000000 3.989246 3.979226 5.319758 5.584798 6.751114 6.981392 4.319194 3.209553 3.575421 3.989758 2.534386 3.358333 2.929703 1.393905 2.372316 0.000000 5.614631 8.951644 1.360056 1.358146 2.342309 2.343662 1.330924 4.899997 4.859708 6.910729 3.287519 3.948926 2.391843 4.598763 5.556255 5.273933 0.000000 2.666295 2.689116 6.327221 7.286514 8.075955 8.869389 6.159104 4.782590 5.704009 5.496760 3.823164 4.521001 4.901747 2.438434 1.385708 2.763990 6.829985 0.000000 4.493463 2.698070 6.556593 6.817687 8.115536 8.346913 5.692050 4.271719 4.667779 4.520273 3.818804 4.558484 4.284617 2.434847 2.760190 1.384739 6.597881 2.407058 0.000000 4.836187 6.028883 6.419282 7.077603 6.489795 7.174052 4.975754 1.334617 2.183437 1.311414 3.479579 2.500205 4.323527 3.407940 4.028167 3.490922 6.201711 4.644826 4.177130 0.000000 3.957933 1.727315 6.977285 7.568390 8.688013 9.189838 6.473034 4.943757 5.619723 5.246997 4.308917 5.023942 5.096033 2.801125 2.383033 2.384296 7.265457 1.383909 1.383215 4.697812 0.000000 6.691305 10.356524 2.340616 2.342603 1.351714 1.350925 2.347622 5.638243 5.511786 7.630310 4.470393 4.719862 3.711606 5.902501 6.830022 6.615412 1.527950 8.157129 7.974491 6.961056 8.648052 0.000000 6.441245 7.019827 6.774665 6.812981 6.551557 6.619901 4.816293 2.065462 1.309539 1.346516 4.206977 3.455409 4.327742 4.361586 5.405911 3.973770 6.146259 6.026798 4.760747 2.073806 5.733520 6.798044 0.000000 2.586604 6.474355 2.549754 3.975222 4.096147 5.128081 2.657915 3.370590 4.127455 5.391815 1.091171 2.105616 2.121363 2.121101 2.651084 3.369258 3.095414 4.021085 4.532239 4.316569 4.776543 4.237984 5.223983 0.000000 3.019325 6.596646 4.498679 5.821882 4.774666 6.069671 3.845870 2.048294 3.279648 3.871302 2.158026 1.089229 3.482365 2.775488 3.107637 3.815755 4.710254 4.280715 4.824394 2.611296 5.003007 5.419078 4.094452 2.364994 0.000000 4.313359 7.763275 3.677277 4.681421 3.300087 4.423978 2.537369 2.069506 2.668978 4.171312 2.175777 1.089263 2.759581 3.451148 4.275697 4.291683 3.482070 5.551156 5.561400 3.238136 6.081661 3.943208 3.832573 2.480344 1.749628 0.000000 4.584783 6.632773 2.754188 2.565629 4.604362 4.502027 2.100696 4.132219 4.164540 5.826517 2.161210 3.500792 1.091852 2.740132 3.845697 3.054157 2.539043 4.867978 4.259864 5.196559 5.022417 4.034149 5.223927 2.462961 4.294862 3.762219 0.000000 5.175375 6.714702 3.813433 3.452102 4.655635 4.380593 2.006578 2.938443 2.570672 4.403392 2.188550 2.869262 1.086868 2.827485 4.207011 2.748063 3.145018 5.180410 4.065180 4.031629 5.106648 4.305897 3.593872 3.052265 3.887672 3.122703 1.758295 0.000000 4.870333 4.811397 5.316954 5.208866 6.522894 6.452848 3.945648 3.109118 3.052770 3.803653 2.751588 3.473474 2.626794 2.151775 3.365631 1.081678 4.998039 3.845161 2.113355 3.567199 3.350358 6.283662 3.454918 3.726380 4.179604 4.243801 2.838308 2.074965 0.000000 2.789000 2.840308 6.978737 8.108877 8.772485 9.717886 7.040737 5.649011 6.662369 6.320695 4.683646 5.303619 5.846808 3.412967 2.146476 3.845068 7.622293 1.081100 3.389204 5.420227 2.148767 8.916776 6.963703 4.707074 4.888606 6.305136 5.782822 6.205502 4.926257 0.000000 5.574461 2.859173 7.344871 7.345585 8.834462 8.852472 6.299249 4.861008 5.019584 4.741279 4.674999 5.356976 4.905686 3.406874 3.841168 2.141169 7.247095 3.390561 1.081049 4.688931 2.150155 8.615099 4.910757 5.470451 5.716541 6.317589 4.852212 4.485236 2.423749 4.288468 0.000000 4.369340 5.723003 6.741416 7.660312 6.948655 7.876603 5.597045 2.124784 3.210164 2.139964 3.776370 2.827644 4.898175 3.514998 3.747411 3.800743 6.727793 4.247077 4.291708 1.079001 4.487607 7.511577 3.132050 4.432948 2.505620 3.650708 5.695881 4.783978 4.153558 4.855298 4.920597 0.000000 7.224427 11.067261 2.608232 2.622456 2.001592 2.001589 3.294698 6.659594 6.585211 8.687491 5.288272 5.652608 4.555367 6.675438 7.502489 7.441248 2.185356 8.822748 8.769036 7.973432 9.376528 1.091016 7.876487 4.897147 6.268279 4.901078 4.688466 5.227626 7.160972 9.522618 9.431838 8.470085 0.000000 7.463833 7.643180 7.472185 7.238160 7.134167 6.914702 5.380737 3.105309 2.090227 2.139058 5.091197 4.442060 4.966001 5.242911 6.349145 4.673643 6.697841 6.903016 5.374362 3.115909 6.461031 7.282166 1.079099 6.129641 5.145646 4.712453 5.804847 4.085387 3.985745 7.867275 5.330079 4.145393 8.363091 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337897 0.1227824 0.1072494 0 0 0 0 0 0 0 0 0 0 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 5.401340 0.000000 4.755365 8.513031 0.000000 6.454078 9.126274 2.184020 0.000000 6.250026 10.466747 2.776050 3.544494 0.000000 7.636504 10.980051 3.544768 2.792157 2.203866 0.000000 5.218809 8.240334 2.258579 2.253346 2.765686 2.758221 0.000000 4.654839 6.579914 5.370888 5.845382 5.549353 6.006496 3.738385 0.000000 5.851605 7.312785 5.674798 5.646665 5.646047 5.608355 3.659949 1.360652 0.000000 6.171002 6.461600 7.450301 7.654398 7.648626 7.841582 5.699115 2.191728 2.257747 0.000000 3.118891 6.084152 3.211847 4.117766 4.442357 5.141060 2.435600 2.513846 3.234721 4.455722 0.000000 3.649629 6.759871 4.178185 5.078531 4.460624 5.314753 2.953841 1.457528 2.463594 3.610832 1.547790 0.000000 4.498115 6.826254 2.801881 2.876650 4.110466 4.162726 1.463283 3.153412 3.232717 4.941801 1.530783 2.562281 0.000000 2.759424 4.569622 4.318791 5.128604 5.924515 6.545338 3.792247 2.970298 3.805326 4.329020 1.515414 2.526900 2.527058 0.000000 1.767574 4.009752 4.955917 6.135831 6.673165 7.601233 4.910071 3.922973 4.979436 5.118660 2.553885 3.347109 3.780461 1.401496 0.000000 4.033623 4.017763 5.231558 5.532445 6.848261 7.084558 4.372962 3.237995 3.721049 3.970047 2.541445 3.375040 2.941952 1.400969 2.383593 0.000000 5.604115 8.924705 1.380204 1.380016 2.365831 2.368717 1.331598 5.006685 4.991357 7.006147 3.307259 4.049842 2.392294 4.578166 5.522581 5.253093 0.000000 2.695935 2.721082 6.212322 7.260799 8.053669 8.898299 6.174546 4.860969 5.870257 5.568272 3.844495 4.568142 4.925512 2.450965 1.391596 2.780272 6.787004 0.000000 4.539185 2.729941 6.436060 6.748435 8.199922 8.452252 5.747368 4.314679 4.827563 4.513157 3.832902 4.585998 4.302128 2.446033 2.772799 1.390867 6.564103 2.422242 0.000000 4.917614 6.032177 6.546968 7.078937 6.840688 7.349163 5.039861 1.345275 2.208892 1.325866 3.465809 2.525900 4.279030 3.384334 4.046695 3.414382 6.288475 4.659992 4.110159 0.000000 3.992393 1.761908 6.839925 7.507591 8.712374 9.254045 6.504799 5.004191 5.785163 5.282433 4.322347 5.058528 5.112510 2.807724 2.387451 2.391150 7.216190 1.389064 1.388612 4.670124 0.000000 6.635821 10.367170 2.358758 2.360914 1.364812 1.363362 2.371475 5.839393 5.742570 7.866966 4.507151 4.868392 3.746633 5.911186 6.800108 6.654223 1.539148 8.124996 7.999615 7.170467 8.635061 0.000000 6.590568 7.200385 6.929755 6.824494 6.957787 6.843005 4.939496 2.097082 1.322443 1.360793 4.271565 3.500640 4.354348 4.472476 5.541597 4.079015 6.266049 6.182872 4.888774 2.101449 5.881089 7.046878 0.000000 2.635115 6.535334 2.572117 4.021919 4.000294 5.065675 2.587108 3.395894 4.190403 5.423300 1.090912 2.116226 2.114656 2.134111 2.678889 3.383838 3.069863 4.054839 4.556376 4.328611 4.802179 4.178977 5.283336 0.000000 3.094052 6.660158 4.697214 5.921574 4.956044 6.133314 3.868612 2.059181 3.304631 3.915690 2.172105 1.089875 3.488665 2.797359 3.153624 3.824349 4.815321 4.327985 4.843551 2.649145 5.032792 5.555314 4.135253 2.396225 0.000000 4.372801 7.828218 3.928850 4.775300 3.588476 4.498098 2.551389 2.073426 2.649744 4.211935 2.176893 1.089805 2.738868 3.468012 4.312236 4.299780 3.613774 5.593777 5.581453 3.284856 6.110602 4.132560 3.846160 2.476378 1.767973 0.000000 4.646173 6.647989 2.653042 2.525354 4.593658 4.525281 2.101522 4.117487 4.204300 5.763360 2.173429 3.509655 1.089855 2.736032 3.858529 3.026654 2.481607 4.876843 4.235671 5.123607 5.008820 4.001641 5.222209 2.494519 4.319846 3.759425 0.000000 5.251390 6.859446 3.801198 3.404598 4.753801 4.438349 2.028124 2.882203 2.567644 4.338186 2.197908 2.821349 1.086509 2.901941 4.284835 2.850571 3.128801 5.280908 4.178918 3.948055 5.214579 4.341299 3.574491 3.047257 3.853395 3.022804 1.775595 0.000000 4.909251 4.855565 5.246177 5.148408 6.668786 6.592086 4.017893 3.093706 3.164787 3.726626 2.745542 3.462736 2.631447 2.153438 3.374243 1.082723 4.990416 3.862630 2.125713 3.444688 3.362746 6.355004 3.513079 3.726373 4.160576 4.224024 2.798580 2.173707 0.000000 2.811709 2.867013 6.861716 8.090633 8.714329 9.724217 7.045981 5.734209 6.827966 6.410263 4.707364 5.355690 5.871834 3.426503 2.154136 3.861928 7.574434 1.081674 3.404614 5.456646 2.156306 8.864272 7.125922 4.745181 4.944918 6.355056 5.799020 6.303131 4.944283 0.000000 5.621260 2.877535 7.223790 7.266439 8.957482 8.994857 6.376586 4.897197 5.179105 4.709501 4.693597 5.384155 4.930429 3.422537 3.855019 2.152759 7.222452 3.403423 1.082250 4.603795 2.153586 8.664448 5.032879 5.497455 5.731888 6.337760 4.827814 4.610621 2.448063 4.300444 0.000000 4.410516 5.609004 6.848608 7.649185 7.270687 8.030212 5.632621 2.131775 3.235872 2.154665 3.724078 2.848326 4.822626 3.410099 3.684606 3.628076 6.794325 4.162883 4.108772 1.078906 4.342611 7.699842 3.159432 4.422586 2.555573 3.719381 5.587220 4.678969 3.956598 4.805902 4.719720 0.000000 7.170285 11.002338 2.614287 2.611828 2.013711 2.013364 3.307539 6.860942 6.802481 8.909161 5.321263 5.821563 4.565539 6.651625 7.444250 7.424030 2.186424 8.744765 8.725771 8.179369 9.300324 1.090634 8.105112 4.859435 6.443459 5.131761 4.616603 5.230135 7.172069 9.427528 9.401655 8.662242 0.000000 7.625110 7.874126 7.626909 7.247593 7.558934 7.162729 5.522356 3.137945 2.102668 2.154411 5.170737 4.488403 5.014355 5.379483 6.507315 4.822189 6.824785 7.090663 5.554020 3.143946 6.653048 7.544630 1.079506 6.197316 5.184034 4.718147 5.823945 4.097506 4.100185 8.058997 5.517087 4.173440 8.598406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170851 0.1220969 0.1054790 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= 599 597 597 598 599 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 2317.4430413780 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 -0.0418753329 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 2319.4413868187 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 -0.0422619326 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 2316.5000533268 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 -0.0421074821 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 2316.2496254447 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 -0.0420439316 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 2317.3852084146 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 -0.0421202141 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 2317.4896446860 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 -0.0421292158 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 2317.3854631871 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 -0.0421281990 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 2317.2693577093 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 -0.0421356769 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 2317.2234165252 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 -0.0421363111 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 2317.1706026225 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 -0.0421320727 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 2317.1529711851 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 -0.0421301074 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= 1.08D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.84D-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= 600 599 599 599 600 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24721451566 -2061.41004183834 -0.162827322676 -2061.65805589128 -0.248014052943 -2061.66950266858 -0.011446777296 -2061.67678076234 -0.007278093762 -2061.67718625444 -0.000405492096 -2061.67723280272 -0.000046548282 -2061.67723501293 -0.000002210214 -2061.67723530269 -0.000000289758 -2061.67723534738 -0.000000044690 -2061.67723534913 -0.000000001752 -2061.67723534948 -0.000000000347 -2061.67723534942 0.000000000058 -2061.67723534970 -0.000000000279 -2061.67723535 14 2.056104901218e+03 -9.545883101023e+03 3.088391617949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. 1.58880611e-01 -1.32932506e+00 1.71390280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005021800 -0.002198470 -0.014210725 -0.013975105 0.006887767 0.000795264 -0.002304538 0.005445106 -0.013028546 0.004891643 0.011270287 0.008323870 -0.002182572 -0.008582367 -0.007085387 0.003315313 -0.004332232 0.009806335 0.003781857 -0.009473623 0.002003805 0.001777155 0.001257204 -0.011237670 0.015416011 0.002260098 0.010603456 -0.013281422 -0.005324663 0.006206855 0.001695714 0.002100312 -0.002373941 0.004926408 -0.001677399 -0.008395384 -0.009016550 0.006585005 0.004354672 0.001854034 0.000719513 0.001046058 -0.002667621 0.001386714 0.005722845 0.001526931 -0.000436783 0.005145498 -0.003480779 -0.005304971 0.001911709 -0.002720778 0.001496846 -0.004167644 -0.000957760 0.000228930 0.004930437 -0.008075442 0.000890122 -0.014859921 0.007031818 -0.003637540 -0.000479524 0.004762687 0.005308498 -0.002476332 -0.001633229 -0.005105006 0.016804161 0.001715813 -0.000256166 0.001011191 -0.001536026 0.000193850 -0.000271730 0.001291792 0.000405457 0.001810338 0.002782340 -0.000271743 -0.001264170 0.000559074 -0.001414061 -0.000480265 0.000377677 -0.000760380 -0.000203273 -0.000333622 0.000135547 -0.000518011 -0.001026584 0.000450288 0.000613369 0.000490995 0.000546853 -0.000355058 -0.000156260 0.001292784 -0.000241628 0.000129225 -0.000085775 0.000559347 0.016804161 0.005570868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68182085072 -2061.68182279927 -0.000001948548 -2061.68182280722 -0.000000007950 -2061.68182281793 -0.000000010707 -2061.68182281844 -0.000000000516 -2061.68182281869 -0.000000000249 -2061.68182281880 -0.000000000105 -2061.68182281876 0.000000000035 -2061.68182281865 0.000000000112 -2061.68182282 9 2.055415762863e+03 -9.500032489641e+03 3.065826674390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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) PT91473S Mon Sep 13 07:18:39 2021 6.46715808e-02 -1.18987714e+00 7.12573831e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6818228 1.147E-9 1.088E-5 -2.5670148,-3.9801766,6.5471915,1.9691793,-0.3994425,7.2073499 C01 [X(C13H11Cl2F4N3O1)] 0.3430098 0.8702379 -0.7416859 -0.000000868 -0.000000226 -0.000000339 -0.000010933 0.000003242 0.000009091 -0.000002866 0.000004959 -0.000014927 -0.000004157 -0.000015700 -0.000020584 0.000001300 0.000006206 -0.000003486 0.000001660 0.000003866 -0.000009945 0.000023447 -0.000002354 -0.000024784 -0.000016568 0.000013262 -0.000003646 -0.000016223 -0.000013179 0.000001457 0.000018893 -0.000013608 0.000002951 0.000005490 -0.000004056 0.000011936 -0.000008351 -0.000009091 0.000020534 -0.000023256 0.000006163 0.000000921 0.000007780 -0.000005744 -0.000031678 -0.000004335 -0.000000957 0.000020576 0.000000189 -0.000000667 0.000019610 -0.000005061 0.000017564 0.000038837 -0.000012313 0.000006099 -0.000008491 -0.000007822 0.000001137 0.000008257 0.000026824 0.000000473 0.000004014 0.000008500 -0.000007007 0.000009274 -0.000003053 -0.000013532 -0.000005882 0.000006220 0.000016929 -0.000019995 0.000001288 0.000009098 -0.000003318 0.000002479 -0.000000412 -0.000005286 0.000000935 -0.000003056 -0.000011246 0.000004098 -0.000001384 -0.000000114 0.000004823 0.000002348 0.000000709 -0.000001678 -0.000002373 0.000004599 -0.000002625 0.000001204 0.000008640 0.000003004 -0.000004075 0.000006239 -0.000004018 0.000001256 0.000002486 0.000001396 0.000008343 -0.000008714 0.000005800 -0.000004729 0.000002304 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-BELVIS15 PAULAPLA Optimization tetraconazole CONF27 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 CONF27 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/CONF27/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 1.7676 1.7619 1.3802 1.38 1.3648 1.3634 1.4633 1.3316 1.3607 1.4575 1.3453 1.3224 1.3259 1.3608 1.5478 1.5308 1.5154 1.0909 1.0899 1.0898 1.0899 1.0865 1.4015 1.401 1.3916 1.3909 1.0827 1.5391 1.3891 1.0817 1.3886 1.0822 1.0789 1.0906 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 117.654 121.8583 109.4341 128.5896 102.8036 102.9134 112.6693 111.1565 105.3276 112.1098 106.3177 108.8427 113.5037 106.9836 108.1012 109.6507 110.0307 108.4101 108.853 109.9337 104.4152 110.9441 113.1361 109.3436 122.1708 121.2025 116.5397 120.652 116.6581 122.6864 122.3594 119.6828 117.9543 104.6047 112.7772 107.6725 112.3906 107.8265 111.1917 118.3176 120.6282 121.0541 118.6976 120.5141 120.7868 110.2719 122.7568 126.9711 118.9655 119.6411 121.393 107.7664 108.9662 109.6856 109.2417 109.7598 111.3449 114.5747 121.8585 123.5661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 103.7544 -17.9562 -135.1508 -54.2707 63.6831 -175.3302 176.8033 0.4344 -77.9028 161.0159 44.4488 97.715 -23.3663 -139.9333 -0.5087 179.6322 -176.5625 3.5783 -0.2313 179.4568 0.3404 -179.8079 -0.0604 -179.7425 70.9744 -169.4538 -50.3022 -55.8252 63.7466 -177.1018 -173.5456 -53.9738 65.1778 59.7431 -179.1632 -55.8494 -173.9675 -52.8737 70.4401 -55.1401 65.9537 -170.7325 -85.954 90.5353 146.9401 -36.5706 29.6126 -153.8981 -1.7411 177.5525 -178.3848 0.9088 -177.5484 1.7565 -0.8699 178.435 178.8795 -1.0135 -0.4406 179.6665 0.3689 179.9258 -178.9475 0.6094 -64.5805 177.9224 56.5327 -176.9415 65.5614 -55.8284 59.4285 -58.0686 -179.4583 -179.8625 -0.1117 0.03 179.7807 179.895 0.1459 0.3394 -179.4097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00288 0.00298 0.00411 0.00531 0.00567 0.00894 0.01041 0.01426 0.01671 0.01725 0.02033 0.02241 0.02371 0.02473 0.02686 0.02950 0.03163 0.03634 0.04195 0.04528 0.04662 0.04814 0.05275 0.05349 0.05845 0.05849 0.06711 0.07042 0.07331 0.08389 0.09264 0.10003 0.10310 0.10939 0.11328 0.11716 0.11909 0.12324 0.12485 0.13924 0.14910 0.15031 0.15461 0.16638 0.17400 0.18244 0.18416 0.19525 0.19838 0.20237 0.20811 0.21056 0.21547 0.22070 0.23081 0.23263 0.24415 0.24885 0.25125 0.25374 0.25568 0.26620 0.27103 0.28702 0.29776 0.30873 0.32761 0.33110 0.33434 0.33738 0.34188 0.34334 0.34398 0.34733 0.34992 0.35228 0.35518 0.36211 0.36434 0.36873 0.37157 0.37236 0.37508 0.38198 0.40352 0.42067 0.43200 0.44625 0.44800 0.46379 0.49540 0.49790 0.50898 0.52149 0.55613 Angle between quadratic step and forces= 75.98 degrees. 1 2 0.00044775 0.00000023 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34023 3.32952 2.60821 2.60785 2.57912 2.57638 2.76520 2.51635 2.57126 2.75433 2.54220 2.49906 2.50552 2.57153 2.92490 2.89276 2.86372 2.06152 2.05957 2.05943 2.05953 2.05320 2.64844 2.64745 2.62973 2.62836 2.04605 2.90857 2.62495 2.04407 2.62410 2.04516 2.03884 2.06100 2.03997 2.05345 2.12683 1.90999 2.24431 1.79426 1.79618 1.96645 1.94005 1.83831 1.95669 1.85559 1.89966 1.98101 1.86722 1.88672 1.91377 1.92040 1.89211 1.89984 1.91871 1.82239 1.93634 1.97460 1.90841 2.13228 2.11538 2.03400 2.10577 2.03607 2.14128 2.13557 2.08886 2.05869 1.82570 1.96833 1.87924 1.96159 1.88193 1.94066 2.06503 2.10536 2.11279 2.07166 2.10337 2.10813 1.92461 2.14251 2.21606 2.07634 2.08813 2.11871 1.88088 1.90182 1.91438 1.90663 1.91567 1.94333 1.99971 2.12683 2.15663 1.81086 -0.31339 -2.35883 -0.94720 1.11148 -3.06009 3.08580 0.00758 -1.35966 2.81026 0.77578 1.70545 -0.40782 -2.44230 -0.00888 3.13517 -3.08160 0.06245 -0.00404 3.13211 0.00594 -3.13824 -0.00105 -3.13710 1.23874 -2.95753 -0.87794 -0.97433 1.11259 -3.09101 -3.02894 -0.94202 1.13757 1.04271 -3.12699 -0.97476 -3.03630 -0.92282 1.22941 -0.96238 1.15111 -2.97985 -1.50018 1.58014 2.56459 -0.63828 0.51684 -2.68603 -0.03039 3.09887 -3.11340 0.01586 -3.09880 0.03066 -0.01518 3.11428 3.12204 -0.01769 -0.00769 3.13577 0.00644 3.14030 -3.12322 0.01064 -1.12714 3.10533 0.98668 -3.08821 1.14426 -0.97439 1.03722 -1.01349 -3.13214 -3.13919 -0.00195 0.00052 3.13777 3.13976 0.00255 0.00592 -3.13129 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00008 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00000 0.00087 0.00098 0.00095 -0.00058 -0.00055 -0.00047 0.00018 -0.00006 0.00053 0.00057 0.00063 0.00082 0.00086 0.00092 0.00001 -0.00004 -0.00025 -0.00030 0.00009 0.00003 0.00004 0.00010 -0.00008 -0.00002 0.00011 0.00009 0.00000 0.00011 0.00009 -0.00000 0.00009 0.00007 -0.00002 -0.00012 -0.00025 -0.00016 -0.00012 -0.00025 -0.00016 -0.00018 -0.00031 -0.00022 -0.00027 -0.00022 -0.00031 -0.00026 -0.00020 -0.00016 0.00012 0.00012 0.00007 0.00008 -0.00009 -0.00012 -0.00004 -0.00008 -0.00005 -0.00006 -0.00005 -0.00007 -0.00002 -0.00000 0.00001 0.00003 -0.00010 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 -0.00021 -0.00023 -0.00020 -0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00003 0.00003 0.00003 0.00006 0.00011 -0.00012 -0.00002 -0.00000 0.00010 -0.00005 -0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00005 -0.00002 0.00006 -0.00002 -0.00007 -0.00000 -0.00002 0.00001 0.00007 -0.00003 0.00005 -0.00008 -0.00012 -0.00004 0.00006 -0.00001 0.00009 0.00002 0.00006 -0.00005 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00005 0.00008 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00000 0.00087 0.00098 0.00095 -0.00058 -0.00055 -0.00047 0.00018 -0.00006 0.00053 0.00057 0.00063 0.00082 0.00086 0.00092 0.00001 -0.00004 -0.00025 -0.00030 0.00009 0.00003 0.00004 0.00010 -0.00008 -0.00002 0.00011 0.00009 0.00000 0.00011 0.00009 -0.00000 0.00009 0.00007 -0.00002 -0.00012 -0.00025 -0.00016 -0.00012 -0.00025 -0.00016 -0.00018 -0.00031 -0.00022 -0.00027 -0.00022 -0.00031 -0.00026 -0.00020 -0.00016 0.00012 0.00012 0.00007 0.00008 -0.00009 -0.00012 -0.00004 -0.00008 -0.00005 -0.00006 -0.00005 -0.00007 -0.00002 -0.00000 0.00001 0.00003 -0.00010 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 -0.00021 -0.00023 -0.00020 -0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00003 0.00003 3.34027 3.32958 2.60832 2.60773 2.57910 2.57638 2.76530 2.51630 2.57125 2.75428 2.54215 2.49902 2.50553 2.57149 2.92490 2.89272 2.86373 2.06155 2.05958 2.05944 2.05952 2.05320 2.64841 2.64751 2.62976 2.62836 2.04605 2.90860 2.62495 2.04406 2.62410 2.04515 2.03884 2.06102 2.03998 2.05344 2.12681 1.90999 2.24434 1.79426 1.79617 1.96650 1.94003 1.83838 1.95667 1.85552 1.89966 1.98099 1.86723 1.88680 1.91374 1.92044 1.89203 1.89972 1.91867 1.82245 1.93633 1.97469 1.90842 2.13235 2.11534 2.03399 2.10573 2.03607 2.14132 2.13556 2.08886 2.05870 1.82571 1.96828 1.87919 1.96166 1.88196 1.94065 2.06500 2.10537 2.11281 2.07166 2.10335 2.10815 1.92461 2.14255 2.21603 2.07633 2.08812 2.11873 1.88088 1.90185 1.91438 1.90662 1.91567 1.94330 1.99971 2.12683 2.15663 1.81173 -0.31241 -2.35788 -0.94779 1.11093 -3.06056 3.08598 0.00752 -1.35913 2.81083 0.77640 1.70627 -0.40696 -2.44138 -0.00887 3.13513 -3.08185 0.06215 -0.00395 3.13214 0.00598 -3.13814 -0.00114 -3.13712 1.23885 -2.95743 -0.87794 -0.97422 1.11268 -3.09101 -3.02885 -0.94195 1.13754 1.04259 -3.12723 -0.97492 -3.03642 -0.92307 1.22925 -0.96256 1.15080 -2.98007 -1.50045 1.57992 2.56428 -0.63854 0.51663 -2.68618 -0.03027 3.09900 -3.11333 0.01594 -3.09889 0.03053 -0.01522 3.11420 3.12199 -0.01775 -0.00774 3.13571 0.00641 3.14029 -3.12321 0.01067 -1.12724 3.10522 0.98659 -3.08831 1.14414 -0.97449 1.03702 -1.01371 -3.13234 -3.13921 -0.00196 0.00052 3.13777 3.13981 0.00260 0.00595 -3.13126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002471 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.348154e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2317.1529711851 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 -0.0421301074 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.401340 0.000000 4.755365 8.513031 0.000000 6.454078 9.126274 2.184020 0.000000 6.250026 10.466747 2.776050 3.544494 0.000000 7.636504 10.980051 3.544768 2.792157 2.203866 0.000000 5.218809 8.240334 2.258579 2.253346 2.765686 2.758221 0.000000 4.654839 6.579914 5.370888 5.845382 5.549353 6.006496 3.738385 0.000000 5.851605 7.312785 5.674798 5.646665 5.646047 5.608355 3.659949 1.360652 0.000000 6.171002 6.461600 7.450301 7.654398 7.648626 7.841582 5.699115 2.191728 2.257747 0.000000 3.118891 6.084152 3.211847 4.117766 4.442357 5.141060 2.435600 2.513846 3.234721 4.455722 0.000000 3.649629 6.759871 4.178185 5.078531 4.460624 5.314753 2.953841 1.457528 2.463594 3.610832 1.547790 0.000000 4.498115 6.826254 2.801881 2.876650 4.110466 4.162726 1.463283 3.153412 3.232717 4.941801 1.530783 2.562281 0.000000 2.759424 4.569622 4.318791 5.128604 5.924515 6.545338 3.792247 2.970298 3.805326 4.329020 1.515414 2.526900 2.527058 0.000000 1.767574 4.009752 4.955917 6.135831 6.673165 7.601233 4.910071 3.922973 4.979436 5.118660 2.553885 3.347109 3.780461 1.401496 0.000000 4.033623 4.017763 5.231558 5.532445 6.848261 7.084558 4.372962 3.237995 3.721049 3.970047 2.541445 3.375040 2.941952 1.400969 2.383593 0.000000 5.604115 8.924705 1.380204 1.380016 2.365831 2.368717 1.331598 5.006685 4.991357 7.006147 3.307259 4.049842 2.392294 4.578166 5.522581 5.253093 0.000000 2.695935 2.721082 6.212322 7.260799 8.053669 8.898299 6.174546 4.860969 5.870257 5.568272 3.844495 4.568142 4.925512 2.450965 1.391596 2.780272 6.787004 0.000000 4.539185 2.729941 6.436060 6.748435 8.199922 8.452252 5.747368 4.314679 4.827563 4.513157 3.832902 4.585998 4.302128 2.446033 2.772799 1.390867 6.564103 2.422242 0.000000 4.917614 6.032177 6.546968 7.078937 6.840688 7.349163 5.039861 1.345275 2.208892 1.325866 3.465809 2.525900 4.279030 3.384334 4.046695 3.414382 6.288475 4.659992 4.110159 0.000000 3.992393 1.761908 6.839925 7.507591 8.712374 9.254045 6.504799 5.004191 5.785163 5.282433 4.322347 5.058528 5.112510 2.807724 2.387451 2.391150 7.216190 1.389064 1.388612 4.670124 0.000000 6.635821 10.367170 2.358758 2.360914 1.364812 1.363362 2.371475 5.839393 5.742570 7.866966 4.507151 4.868392 3.746633 5.911186 6.800108 6.654223 1.539148 8.124996 7.999615 7.170467 8.635061 0.000000 6.590568 7.200385 6.929755 6.824494 6.957787 6.843005 4.939496 2.097082 1.322443 1.360793 4.271565 3.500640 4.354348 4.472476 5.541597 4.079015 6.266049 6.182872 4.888774 2.101449 5.881089 7.046878 0.000000 2.635115 6.535334 2.572117 4.021919 4.000294 5.065675 2.587108 3.395894 4.190403 5.423300 1.090912 2.116226 2.114656 2.134111 2.678889 3.383838 3.069863 4.054839 4.556376 4.328611 4.802179 4.178977 5.283336 0.000000 3.094052 6.660158 4.697214 5.921574 4.956044 6.133314 3.868612 2.059181 3.304631 3.915690 2.172105 1.089875 3.488665 2.797359 3.153624 3.824349 4.815321 4.327985 4.843551 2.649145 5.032792 5.555314 4.135253 2.396225 0.000000 4.372801 7.828218 3.928850 4.775300 3.588476 4.498098 2.551389 2.073426 2.649744 4.211935 2.176893 1.089805 2.738868 3.468012 4.312236 4.299780 3.613774 5.593777 5.581453 3.284856 6.110602 4.132560 3.846160 2.476378 1.767973 0.000000 4.646173 6.647989 2.653042 2.525354 4.593658 4.525281 2.101522 4.117487 4.204300 5.763360 2.173429 3.509655 1.089855 2.736032 3.858529 3.026654 2.481607 4.876843 4.235671 5.123607 5.008820 4.001641 5.222209 2.494519 4.319846 3.759425 0.000000 5.251390 6.859446 3.801198 3.404598 4.753801 4.438349 2.028124 2.882203 2.567644 4.338186 2.197908 2.821349 1.086509 2.901941 4.284835 2.850571 3.128801 5.280908 4.178918 3.948055 5.214579 4.341299 3.574491 3.047257 3.853395 3.022804 1.775595 0.000000 4.909251 4.855565 5.246177 5.148408 6.668786 6.592086 4.017893 3.093706 3.164787 3.726626 2.745542 3.462736 2.631447 2.153438 3.374243 1.082723 4.990416 3.862630 2.125713 3.444688 3.362746 6.355004 3.513079 3.726373 4.160576 4.224024 2.798580 2.173707 0.000000 2.811709 2.867013 6.861716 8.090633 8.714329 9.724217 7.045981 5.734209 6.827966 6.410263 4.707364 5.355690 5.871834 3.426503 2.154136 3.861928 7.574434 1.081674 3.404614 5.456646 2.156306 8.864272 7.125922 4.745181 4.944918 6.355056 5.799020 6.303131 4.944283 0.000000 5.621260 2.877535 7.223790 7.266439 8.957482 8.994857 6.376586 4.897197 5.179105 4.709501 4.693597 5.384155 4.930429 3.422537 3.855019 2.152759 7.222452 3.403423 1.082250 4.603795 2.153586 8.664448 5.032879 5.497455 5.731888 6.337760 4.827814 4.610621 2.448063 4.300444 0.000000 4.410516 5.609004 6.848608 7.649185 7.270687 8.030212 5.632621 2.131775 3.235872 2.154665 3.724078 2.848326 4.822626 3.410099 3.684606 3.628076 6.794325 4.162883 4.108772 1.078906 4.342611 7.699842 3.159432 4.422586 2.555573 3.719381 5.587220 4.678969 3.956598 4.805902 4.719720 0.000000 7.170285 11.002338 2.614287 2.611828 2.013711 2.013364 3.307539 6.860942 6.802481 8.909161 5.321263 5.821563 4.565539 6.651625 7.444250 7.424030 2.186424 8.744765 8.725771 8.179369 9.300324 1.090634 8.105112 4.859435 6.443459 5.131761 4.616603 5.230135 7.172069 9.427528 9.401655 8.662242 0.000000 7.625110 7.874126 7.626909 7.247593 7.558934 7.162729 5.522356 3.137945 2.102668 2.154411 5.170737 4.488403 5.014355 5.379483 6.507315 4.822189 6.824785 7.090663 5.554020 3.143946 6.653048 7.544630 1.079506 6.197316 5.184034 4.718147 5.823945 4.097506 4.100185 8.058997 5.517087 4.173440 8.598406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170851 0.1220969 0.1054790 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= 1.08D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.84D-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= 600 599 599 599 600 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68182281875 -2061.68182282 1 2.055415762876e+03 -9.500032488752e+03 3.065826673488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.19D+02 5.98D+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= 4.98D+01 1.07D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.56D-01 5.20D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.96D-03 3.05D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.48D-06 2.19D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.32D-08 1.04D-05. 54 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.98D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.52D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 9.71D-15 Solved reduced A of dimension 667 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.432 4.617 239.291 14.296 -41.279 238.783 336.309 3.168 269.920 13.031 -55.254 283.421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82180.700S Mon Sep 13 08:04:30 2021 6.46714049e-02 -1.18987716e+00 7.12574158e-02 3.05431653e+02 4.61692048e+00 2.39291360e+02 1.42956820e+01 -4.12785571e+01 2.38782901e+02 -10.3388 -5.1554 -0.0020 -0.0016 0.0021 7.1346 21.2732 23.3786 27.7193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5572 22.9930 27.5640 29.6105 39.1979 47.1172 70.8144 83.2241 104.6250 121.6288 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0.100261 0.230860 20 0.122649e+01 0.088666 0.204160 21 0.120066e+01 0.079419 0.182869 22 0.117800e+01 0.071145 0.163818 23 0.117017e+01 0.068250 0.157151 24 0.115340e+01 0.061981 0.142716 25 0.113426e+01 0.054714 0.125984 26 0.111124e+01 0.045809 0.105478 27 0.110607e+01 0.043783 0.100813 28 0.108828e+01 0.036743 0.084603 29 0.107389e+01 0.030958 0.071284 30 0.106606e+01 0.027780 0.063965 31 0.106542e+01 0.027521 0.063370 32 0.106061e+01 0.025555 0.058843 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.135814e+08 7.132945 16.424212 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6818228 3.93E-9 1.088E-5 0.236386 0.2573763 -2061.4244466 -2061.4235024 -2061.5002414 -2.5670144,-3.9801768,6.5471912,1.9691784,-0.3994417,7.2073487 C01[X(C13H11Cl2F4N3O1)] 0.3430097 0.8702379 -0.7416859 -0.2763223 0.0923565 0.314418 0.0890865 -0.1343573 -0.141181 0.3410139 -0.1369872 -0.893737 -0.8985128 0.4594592 0.0478287 0.4399517 -0.3339511 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-0.0207456 0.0471487 0.0197048 294.7609824|-35.1934681|211.9118964|-10.3313888|-12.399061|276.8330348 -0.000000865 -0.000000228 -0.000000335 -0.000010934 0.000003242 0.000009093 -0.000002865 0.000004960 -0.000014927 -0.000004154 -0.000015694 -0.000020580 0.000001300 0.000006206 -0.000003486 0.000001661 0.000003865 -0.000009944 0.000023447 -0.000002347 -0.000024784 -0.000016561 0.000013259 -0.000003641 -0.000016225 -0.000013181 0.000001467 0.000018892 -0.000013609 0.000002951 0.000005495 -0.000004053 0.000011937 -0.000008351 -0.000009086 0.000020529 -0.000023251 0.000006158 0.000000924 0.000007783 -0.000005742 -0.000031694 -0.000004354 -0.000000948 0.000020577 0.000000183 -0.000000666 0.000019619 -0.000005071 0.000017550 0.000038832 -0.000012313 0.000006100 -0.000008484 -0.000007833 0.000001141 0.000008254 0.000026811 0.000000473 0.000004015 0.000008522 -0.000007019 0.000009263 -0.000003052 -0.000013528 -0.000005884 0.000006228 0.000016933 -0.000020003 0.000001288 0.000009098 -0.000003319 0.000002478 -0.000000413 -0.000005288 0.000000936 -0.000003056 -0.000011246 0.000004097 -0.000001385 -0.000000114 0.000004824 0.000002348 0.000000707 -0.000001676 -0.000002374 0.000004602 -0.000002622 0.000001202 0.000008645 0.000003005 -0.000004075 0.000006240 -0.000004019 0.000001257 0.000002483 0.000001396 0.000008342 -0.000008714 0.000005799 -0.000004729 0.000002304 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 13-Sep-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/CONF27/ #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 CONF27 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 2317.1529711851 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 -0.0421301074 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401340 0.000000 4.755365 8.513031 0.000000 6.454078 9.126274 2.184020 0.000000 6.250026 10.466747 2.776050 3.544494 0.000000 7.636504 10.980051 3.544768 2.792157 2.203866 0.000000 5.218809 8.240334 2.258579 2.253346 2.765686 2.758221 0.000000 4.654839 6.579914 5.370888 5.845382 5.549353 6.006496 3.738385 0.000000 5.851605 7.312785 5.674798 5.646665 5.646047 5.608355 3.659949 1.360652 0.000000 6.171002 6.461600 7.450301 7.654398 7.648626 7.841582 5.699115 2.191728 2.257747 0.000000 3.118891 6.084152 3.211847 4.117766 4.442357 5.141060 2.435600 2.513846 3.234721 4.455722 0.000000 3.649629 6.759871 4.178185 5.078531 4.460624 5.314753 2.953841 1.457528 2.463594 3.610832 1.547790 0.000000 4.498115 6.826254 2.801881 2.876650 4.110466 4.162726 1.463283 3.153412 3.232717 4.941801 1.530783 2.562281 0.000000 2.759424 4.569622 4.318791 5.128604 5.924515 6.545338 3.792247 2.970298 3.805326 4.329020 1.515414 2.526900 2.527058 0.000000 1.767574 4.009752 4.955917 6.135831 6.673165 7.601233 4.910071 3.922973 4.979436 5.118660 2.553885 3.347109 3.780461 1.401496 0.000000 4.033623 4.017763 5.231558 5.532445 6.848261 7.084558 4.372962 3.237995 3.721049 3.970047 2.541445 3.375040 2.941952 1.400969 2.383593 0.000000 5.604115 8.924705 1.380204 1.380016 2.365831 2.368717 1.331598 5.006685 4.991357 7.006147 3.307259 4.049842 2.392294 4.578166 5.522581 5.253093 0.000000 2.695935 2.721082 6.212322 7.260799 8.053669 8.898299 6.174546 4.860969 5.870257 5.568272 3.844495 4.568142 4.925512 2.450965 1.391596 2.780272 6.787004 0.000000 4.539185 2.729941 6.436060 6.748435 8.199922 8.452252 5.747368 4.314679 4.827563 4.513157 3.832902 4.585998 4.302128 2.446033 2.772799 1.390867 6.564103 2.422242 0.000000 4.917614 6.032177 6.546968 7.078937 6.840688 7.349163 5.039861 1.345275 2.208892 1.325866 3.465809 2.525900 4.279030 3.384334 4.046695 3.414382 6.288475 4.659992 4.110159 0.000000 3.992393 1.761908 6.839925 7.507591 8.712374 9.254045 6.504799 5.004191 5.785163 5.282433 4.322347 5.058528 5.112510 2.807724 2.387451 2.391150 7.216190 1.389064 1.388612 4.670124 0.000000 6.635821 10.367170 2.358758 2.360914 1.364812 1.363362 2.371475 5.839393 5.742570 7.866966 4.507151 4.868392 3.746633 5.911186 6.800108 6.654223 1.539148 8.124996 7.999615 7.170467 8.635061 0.000000 6.590568 7.200385 6.929755 6.824494 6.957787 6.843005 4.939496 2.097082 1.322443 1.360793 4.271565 3.500640 4.354348 4.472476 5.541597 4.079015 6.266049 6.182872 4.888774 2.101449 5.881089 7.046878 0.000000 2.635115 6.535334 2.572117 4.021919 4.000294 5.065675 2.587108 3.395894 4.190403 5.423300 1.090912 2.116226 2.114656 2.134111 2.678889 3.383838 3.069863 4.054839 4.556376 4.328611 4.802179 4.178977 5.283336 0.000000 3.094052 6.660158 4.697214 5.921574 4.956044 6.133314 3.868612 2.059181 3.304631 3.915690 2.172105 1.089875 3.488665 2.797359 3.153624 3.824349 4.815321 4.327985 4.843551 2.649145 5.032792 5.555314 4.135253 2.396225 0.000000 4.372801 7.828218 3.928850 4.775300 3.588476 4.498098 2.551389 2.073426 2.649744 4.211935 2.176893 1.089805 2.738868 3.468012 4.312236 4.299780 3.613774 5.593777 5.581453 3.284856 6.110602 4.132560 3.846160 2.476378 1.767973 0.000000 4.646173 6.647989 2.653042 2.525354 4.593658 4.525281 2.101522 4.117487 4.204300 5.763360 2.173429 3.509655 1.089855 2.736032 3.858529 3.026654 2.481607 4.876843 4.235671 5.123607 5.008820 4.001641 5.222209 2.494519 4.319846 3.759425 0.000000 5.251390 6.859446 3.801198 3.404598 4.753801 4.438349 2.028124 2.882203 2.567644 4.338186 2.197908 2.821349 1.086509 2.901941 4.284835 2.850571 3.128801 5.280908 4.178918 3.948055 5.214579 4.341299 3.574491 3.047257 3.853395 3.022804 1.775595 0.000000 4.909251 4.855565 5.246177 5.148408 6.668786 6.592086 4.017893 3.093706 3.164787 3.726626 2.745542 3.462736 2.631447 2.153438 3.374243 1.082723 4.990416 3.862630 2.125713 3.444688 3.362746 6.355004 3.513079 3.726373 4.160576 4.224024 2.798580 2.173707 0.000000 2.811709 2.867013 6.861716 8.090633 8.714329 9.724217 7.045981 5.734209 6.827966 6.410263 4.707364 5.355690 5.871834 3.426503 2.154136 3.861928 7.574434 1.081674 3.404614 5.456646 2.156306 8.864272 7.125922 4.745181 4.944918 6.355056 5.799020 6.303131 4.944283 0.000000 5.621260 2.877535 7.223790 7.266439 8.957482 8.994857 6.376586 4.897197 5.179105 4.709501 4.693597 5.384155 4.930429 3.422537 3.855019 2.152759 7.222452 3.403423 1.082250 4.603795 2.153586 8.664448 5.032879 5.497455 5.731888 6.337760 4.827814 4.610621 2.448063 4.300444 0.000000 4.410516 5.609004 6.848608 7.649185 7.270687 8.030212 5.632621 2.131775 3.235872 2.154665 3.724078 2.848326 4.822626 3.410099 3.684606 3.628076 6.794325 4.162883 4.108772 1.078906 4.342611 7.699842 3.159432 4.422586 2.555573 3.719381 5.587220 4.678969 3.956598 4.805902 4.719720 0.000000 7.170285 11.002338 2.614287 2.611828 2.013711 2.013364 3.307539 6.860942 6.802481 8.909161 5.321263 5.821563 4.565539 6.651625 7.444250 7.424030 2.186424 8.744765 8.725771 8.179369 9.300324 1.090634 8.105112 4.859435 6.443459 5.131761 4.616603 5.230135 7.172069 9.427528 9.401655 8.662242 0.000000 7.625110 7.874126 7.626909 7.247593 7.558934 7.162729 5.522356 3.137945 2.102668 2.154411 5.170737 4.488403 5.014355 5.379483 6.507315 4.822189 6.824785 7.090663 5.554020 3.143946 6.653048 7.544630 1.079506 6.197316 5.184034 4.718147 5.823945 4.097506 4.100185 8.058997 5.517087 4.173440 8.598406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170851 0.1220969 0.1054790 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= 1.08D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.84D-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= 600 599 599 599 600 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68182281865 -2061.68182281853 0.000000000123 -2061.68182282 2 2.055415762846e+03 -9.500032488313e+03 3.065826673079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. PT1361.300S Mon Sep 13 08:05:19 2021 GINC-BELVIS15 PAULAPLA 13-Sep-2021 0 Wavefunction tetraconazole CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6818228 RMSD=1.440e-09 Dipole=0.3430098,0.8702379,-0.7416859 Quadrupole=-2.5670146,-3.9801767,6.5471913,1.969179,-0.3994423,7.2073495 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9566901588 0.752855552 -3.0509300006 0 -5.003359823 2.8276259953 -0.136437613 0 3.2807458241 1.0257540186 -0.910097712 0 3.8977146951 1.2919728155 1.1679831788 0 4.5059221529 -1.4644434133 -0.9757737697 0 5.1275793624 -1.214342297 1.1237545097 0 2.5282197959 -0.4214738836 0.6520854674 0 -0.777227728 -2.165870392 0.5707217608 0 -0.3045106688 -2.4229171089 1.8204574798 0 -2.5201544408 -2.8435883088 1.7137780356 0 0.3269095166 -0.0988225418 -0.3390124826 0 0.0759641325 -1.6198620961 -0.477288596 0 1.238773482 0.2437415647 0.8418555755 0 -0.9787946042 0.668958052 -0.2928705142 0 -1.6447452288 1.0791739813 -1.4558076401 0 -1.6181789436 0.9410361698 0.9236310647 0 3.554386348 0.3238711741 0.2463820468 0 -2.8685595097 1.7409895061 -1.4272268875 0 -2.841370582 1.5996780565 0.9907367993 0 -2.0983503485 -2.4165976836 0.5315422637 0 -3.4521547317 1.9939859967 -0.1923552369 0 4.8006827888 -0.5405086913 -0.0154749862 0 -1.3856784204 -2.8283364723 2.4651031418 0 0.8718371921 0.1866159182 -1.2399379896 0 -0.4162673937 -1.825201756 -1.427746989 0 1.0234943957 -2.1578723239 -0.4571064392 0 1.3845504001 1.3208372904 0.9218416818 0 0.872698149 -0.1412460838 1.7896294798 0 -1.1610396254 0.6235922969 1.8523624399 0 -3.3508813742 2.0474933033 -2.3456168464 0 -3.3094084543 1.7934404607 1.9471160561 0 -2.6926176227 -2.2784656095 -0.35829193 0 5.645533858 0.0687226419 -0.3388120377 0 -1.3528230659 -3.1249624814 3.5025358793 Gaussian 16 13-Sep-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/CONF27/ #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 CONF27 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 2317.1529711851 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 -0.0421301074 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401340 0.000000 4.755365 8.513031 0.000000 6.454078 9.126274 2.184020 0.000000 6.250026 10.466747 2.776050 3.544494 0.000000 7.636504 10.980051 3.544768 2.792157 2.203866 0.000000 5.218809 8.240334 2.258579 2.253346 2.765686 2.758221 0.000000 4.654839 6.579914 5.370888 5.845382 5.549353 6.006496 3.738385 0.000000 5.851605 7.312785 5.674798 5.646665 5.646047 5.608355 3.659949 1.360652 0.000000 6.171002 6.461600 7.450301 7.654398 7.648626 7.841582 5.699115 2.191728 2.257747 0.000000 3.118891 6.084152 3.211847 4.117766 4.442357 5.141060 2.435600 2.513846 3.234721 4.455722 0.000000 3.649629 6.759871 4.178185 5.078531 4.460624 5.314753 2.953841 1.457528 2.463594 3.610832 1.547790 0.000000 4.498115 6.826254 2.801881 2.876650 4.110466 4.162726 1.463283 3.153412 3.232717 4.941801 1.530783 2.562281 0.000000 2.759424 4.569622 4.318791 5.128604 5.924515 6.545338 3.792247 2.970298 3.805326 4.329020 1.515414 2.526900 2.527058 0.000000 1.767574 4.009752 4.955917 6.135831 6.673165 7.601233 4.910071 3.922973 4.979436 5.118660 2.553885 3.347109 3.780461 1.401496 0.000000 4.033623 4.017763 5.231558 5.532445 6.848261 7.084558 4.372962 3.237995 3.721049 3.970047 2.541445 3.375040 2.941952 1.400969 2.383593 0.000000 5.604115 8.924705 1.380204 1.380016 2.365831 2.368717 1.331598 5.006685 4.991357 7.006147 3.307259 4.049842 2.392294 4.578166 5.522581 5.253093 0.000000 2.695935 2.721082 6.212322 7.260799 8.053669 8.898299 6.174546 4.860969 5.870257 5.568272 3.844495 4.568142 4.925512 2.450965 1.391596 2.780272 6.787004 0.000000 4.539185 2.729941 6.436060 6.748435 8.199922 8.452252 5.747368 4.314679 4.827563 4.513157 3.832902 4.585998 4.302128 2.446033 2.772799 1.390867 6.564103 2.422242 0.000000 4.917614 6.032177 6.546968 7.078937 6.840688 7.349163 5.039861 1.345275 2.208892 1.325866 3.465809 2.525900 4.279030 3.384334 4.046695 3.414382 6.288475 4.659992 4.110159 0.000000 3.992393 1.761908 6.839925 7.507591 8.712374 9.254045 6.504799 5.004191 5.785163 5.282433 4.322347 5.058528 5.112510 2.807724 2.387451 2.391150 7.216190 1.389064 1.388612 4.670124 0.000000 6.635821 10.367170 2.358758 2.360914 1.364812 1.363362 2.371475 5.839393 5.742570 7.866966 4.507151 4.868392 3.746633 5.911186 6.800108 6.654223 1.539148 8.124996 7.999615 7.170467 8.635061 0.000000 6.590568 7.200385 6.929755 6.824494 6.957787 6.843005 4.939496 2.097082 1.322443 1.360793 4.271565 3.500640 4.354348 4.472476 5.541597 4.079015 6.266049 6.182872 4.888774 2.101449 5.881089 7.046878 0.000000 2.635115 6.535334 2.572117 4.021919 4.000294 5.065675 2.587108 3.395894 4.190403 5.423300 1.090912 2.116226 2.114656 2.134111 2.678889 3.383838 3.069863 4.054839 4.556376 4.328611 4.802179 4.178977 5.283336 0.000000 3.094052 6.660158 4.697214 5.921574 4.956044 6.133314 3.868612 2.059181 3.304631 3.915690 2.172105 1.089875 3.488665 2.797359 3.153624 3.824349 4.815321 4.327985 4.843551 2.649145 5.032792 5.555314 4.135253 2.396225 0.000000 4.372801 7.828218 3.928850 4.775300 3.588476 4.498098 2.551389 2.073426 2.649744 4.211935 2.176893 1.089805 2.738868 3.468012 4.312236 4.299780 3.613774 5.593777 5.581453 3.284856 6.110602 4.132560 3.846160 2.476378 1.767973 0.000000 4.646173 6.647989 2.653042 2.525354 4.593658 4.525281 2.101522 4.117487 4.204300 5.763360 2.173429 3.509655 1.089855 2.736032 3.858529 3.026654 2.481607 4.876843 4.235671 5.123607 5.008820 4.001641 5.222209 2.494519 4.319846 3.759425 0.000000 5.251390 6.859446 3.801198 3.404598 4.753801 4.438349 2.028124 2.882203 2.567644 4.338186 2.197908 2.821349 1.086509 2.901941 4.284835 2.850571 3.128801 5.280908 4.178918 3.948055 5.214579 4.341299 3.574491 3.047257 3.853395 3.022804 1.775595 0.000000 4.909251 4.855565 5.246177 5.148408 6.668786 6.592086 4.017893 3.093706 3.164787 3.726626 2.745542 3.462736 2.631447 2.153438 3.374243 1.082723 4.990416 3.862630 2.125713 3.444688 3.362746 6.355004 3.513079 3.726373 4.160576 4.224024 2.798580 2.173707 0.000000 2.811709 2.867013 6.861716 8.090633 8.714329 9.724217 7.045981 5.734209 6.827966 6.410263 4.707364 5.355690 5.871834 3.426503 2.154136 3.861928 7.574434 1.081674 3.404614 5.456646 2.156306 8.864272 7.125922 4.745181 4.944918 6.355056 5.799020 6.303131 4.944283 0.000000 5.621260 2.877535 7.223790 7.266439 8.957482 8.994857 6.376586 4.897197 5.179105 4.709501 4.693597 5.384155 4.930429 3.422537 3.855019 2.152759 7.222452 3.403423 1.082250 4.603795 2.153586 8.664448 5.032879 5.497455 5.731888 6.337760 4.827814 4.610621 2.448063 4.300444 0.000000 4.410516 5.609004 6.848608 7.649185 7.270687 8.030212 5.632621 2.131775 3.235872 2.154665 3.724078 2.848326 4.822626 3.410099 3.684606 3.628076 6.794325 4.162883 4.108772 1.078906 4.342611 7.699842 3.159432 4.422586 2.555573 3.719381 5.587220 4.678969 3.956598 4.805902 4.719720 0.000000 7.170285 11.002338 2.614287 2.611828 2.013711 2.013364 3.307539 6.860942 6.802481 8.909161 5.321263 5.821563 4.565539 6.651625 7.444250 7.424030 2.186424 8.744765 8.725771 8.179369 9.300324 1.090634 8.105112 4.859435 6.443459 5.131761 4.616603 5.230135 7.172069 9.427528 9.401655 8.662242 0.000000 7.625110 7.874126 7.626909 7.247593 7.558934 7.162729 5.522356 3.137945 2.102668 2.154411 5.170737 4.488403 5.014355 5.379483 6.507315 4.822189 6.824785 7.090663 5.554020 3.143946 6.653048 7.544630 1.079506 6.197316 5.184034 4.718147 5.823945 4.097506 4.100185 8.058997 5.517087 4.173440 8.598406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170851 0.1220969 0.1054790 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= 1.08D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.84D-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= 600 599 599 599 600 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68182281865 -2061.68182282 1 2.055415762698e+03 -9.500032488454e+03 3.065826673368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0032 247.81 0.0080 0.000 92 96 -0.10888 93 96 0.38845 94 95 0.57549 -2061.49796037 2 Singlet-A 5.5179 224.69 0.1319 0.000 93 95 -0.31168 94 96 0.62162 3 Singlet-A 5.6911 217.86 0.0001 0.000 94 97 0.51555 94 98 -0.46435 4 Singlet-A 5.8100 213.40 0.0529 0.000 92 95 0.57494 92 96 -0.21247 93 95 0.33143 5 Singlet-A 5.8518 211.87 0.0161 0.000 92 95 0.21418 92 96 0.58952 93 96 0.30498 6 Singlet-A 6.0067 206.41 0.0934 0.000 92 95 -0.12946 93 96 0.18028 93 97 -0.31601 93 98 0.29219 94 95 -0.14034 94 97 0.28218 94 98 0.34068 7 Singlet-A 6.0234 205.84 0.0407 0.000 92 97 -0.11462 93 96 0.11410 93 97 0.37613 93 98 -0.33438 94 97 0.28696 94 98 0.29676 8 Singlet-A 6.1316 202.21 0.3264 0.000 92 95 -0.16004 92 96 0.25188 93 95 0.38890 93 96 -0.31618 94 95 0.25879 94 96 0.21803 9 Singlet-A 6.1394 201.95 0.5563 0.000 92 95 -0.25475 93 95 0.32883 93 96 0.29848 94 95 -0.20934 94 96 0.18981 94 97 -0.22285 94 98 -0.24965 10 Singlet-A 6.2911 197.08 0.0035 0.000 91 95 -0.28495 91 96 0.29721 91 97 0.38187 91 98 0.40316 PT38646.900S Mon Sep 13 08:26:59 2021 GINC-BELVIS15 PAULAPLA 13-Sep-2021 0 Electronic spectrum tetraconazole CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6818228 RMSD=5.208e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9566901588 0.752855552 -3.0509300006 0 -5.003359823 2.8276259953 -0.136437613 0 3.2807458241 1.0257540186 -0.910097712 0 3.8977146951 1.2919728155 1.1679831788 0 4.5059221529 -1.4644434133 -0.9757737697 0 5.1275793624 -1.214342297 1.1237545097 0 2.5282197959 -0.4214738836 0.6520854674 0 -0.777227728 -2.165870392 0.5707217608 0 -0.3045106688 -2.4229171089 1.8204574798 0 -2.5201544408 -2.8435883088 1.7137780356 0 0.3269095166 -0.0988225418 -0.3390124826 0 0.0759641325 -1.6198620961 -0.477288596 0 1.238773482 0.2437415647 0.8418555755 0 -0.9787946042 0.668958052 -0.2928705142 0 -1.6447452288 1.0791739813 -1.4558076401 0 -1.6181789436 0.9410361698 0.9236310647 0 3.554386348 0.3238711741 0.2463820468 0 -2.8685595097 1.7409895061 -1.4272268875 0 -2.841370582 1.5996780565 0.9907367993 0 -2.0983503485 -2.4165976836 0.5315422637 0 -3.4521547317 1.9939859967 -0.1923552369 0 4.8006827888 -0.5405086913 -0.0154749862 0 -1.3856784204 -2.8283364723 2.4651031418 0 0.8718371921 0.1866159182 -1.2399379896 0 -0.4162673937 -1.825201756 -1.427746989 0 1.0234943957 -2.1578723239 -0.4571064392 0 1.3845504001 1.3208372904 0.9218416818 0 0.872698149 -0.1412460838 1.7896294798 0 -1.1610396254 0.6235922969 1.8523624399 0 -3.3508813742 2.0474933033 -2.3456168464 0 -3.3094084543 1.7934404607 1.9471160561 0 -2.6926176227 -2.2784656095 -0.35829193 0 5.645533858 0.0687226419 -0.3388120377 0 -1.3528230659 -3.1249624814 3.5025358793 Gaussian 16 13-Sep-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/CONF27/ #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 CONF27 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 2317.1529711851 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 -0.0421301074 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401340 0.000000 4.755365 8.513031 0.000000 6.454078 9.126274 2.184020 0.000000 6.250026 10.466747 2.776050 3.544494 0.000000 7.636504 10.980051 3.544768 2.792157 2.203866 0.000000 5.218809 8.240334 2.258579 2.253346 2.765686 2.758221 0.000000 4.654839 6.579914 5.370888 5.845382 5.549353 6.006496 3.738385 0.000000 5.851605 7.312785 5.674798 5.646665 5.646047 5.608355 3.659949 1.360652 0.000000 6.171002 6.461600 7.450301 7.654398 7.648626 7.841582 5.699115 2.191728 2.257747 0.000000 3.118891 6.084152 3.211847 4.117766 4.442357 5.141060 2.435600 2.513846 3.234721 4.455722 0.000000 3.649629 6.759871 4.178185 5.078531 4.460624 5.314753 2.953841 1.457528 2.463594 3.610832 1.547790 0.000000 4.498115 6.826254 2.801881 2.876650 4.110466 4.162726 1.463283 3.153412 3.232717 4.941801 1.530783 2.562281 0.000000 2.759424 4.569622 4.318791 5.128604 5.924515 6.545338 3.792247 2.970298 3.805326 4.329020 1.515414 2.526900 2.527058 0.000000 1.767574 4.009752 4.955917 6.135831 6.673165 7.601233 4.910071 3.922973 4.979436 5.118660 2.553885 3.347109 3.780461 1.401496 0.000000 4.033623 4.017763 5.231558 5.532445 6.848261 7.084558 4.372962 3.237995 3.721049 3.970047 2.541445 3.375040 2.941952 1.400969 2.383593 0.000000 5.604115 8.924705 1.380204 1.380016 2.365831 2.368717 1.331598 5.006685 4.991357 7.006147 3.307259 4.049842 2.392294 4.578166 5.522581 5.253093 0.000000 2.695935 2.721082 6.212322 7.260799 8.053669 8.898299 6.174546 4.860969 5.870257 5.568272 3.844495 4.568142 4.925512 2.450965 1.391596 2.780272 6.787004 0.000000 4.539185 2.729941 6.436060 6.748435 8.199922 8.452252 5.747368 4.314679 4.827563 4.513157 3.832902 4.585998 4.302128 2.446033 2.772799 1.390867 6.564103 2.422242 0.000000 4.917614 6.032177 6.546968 7.078937 6.840688 7.349163 5.039861 1.345275 2.208892 1.325866 3.465809 2.525900 4.279030 3.384334 4.046695 3.414382 6.288475 4.659992 4.110159 0.000000 3.992393 1.761908 6.839925 7.507591 8.712374 9.254045 6.504799 5.004191 5.785163 5.282433 4.322347 5.058528 5.112510 2.807724 2.387451 2.391150 7.216190 1.389064 1.388612 4.670124 0.000000 6.635821 10.367170 2.358758 2.360914 1.364812 1.363362 2.371475 5.839393 5.742570 7.866966 4.507151 4.868392 3.746633 5.911186 6.800108 6.654223 1.539148 8.124996 7.999615 7.170467 8.635061 0.000000 6.590568 7.200385 6.929755 6.824494 6.957787 6.843005 4.939496 2.097082 1.322443 1.360793 4.271565 3.500640 4.354348 4.472476 5.541597 4.079015 6.266049 6.182872 4.888774 2.101449 5.881089 7.046878 0.000000 2.635115 6.535334 2.572117 4.021919 4.000294 5.065675 2.587108 3.395894 4.190403 5.423300 1.090912 2.116226 2.114656 2.134111 2.678889 3.383838 3.069863 4.054839 4.556376 4.328611 4.802179 4.178977 5.283336 0.000000 3.094052 6.660158 4.697214 5.921574 4.956044 6.133314 3.868612 2.059181 3.304631 3.915690 2.172105 1.089875 3.488665 2.797359 3.153624 3.824349 4.815321 4.327985 4.843551 2.649145 5.032792 5.555314 4.135253 2.396225 0.000000 4.372801 7.828218 3.928850 4.775300 3.588476 4.498098 2.551389 2.073426 2.649744 4.211935 2.176893 1.089805 2.738868 3.468012 4.312236 4.299780 3.613774 5.593777 5.581453 3.284856 6.110602 4.132560 3.846160 2.476378 1.767973 0.000000 4.646173 6.647989 2.653042 2.525354 4.593658 4.525281 2.101522 4.117487 4.204300 5.763360 2.173429 3.509655 1.089855 2.736032 3.858529 3.026654 2.481607 4.876843 4.235671 5.123607 5.008820 4.001641 5.222209 2.494519 4.319846 3.759425 0.000000 5.251390 6.859446 3.801198 3.404598 4.753801 4.438349 2.028124 2.882203 2.567644 4.338186 2.197908 2.821349 1.086509 2.901941 4.284835 2.850571 3.128801 5.280908 4.178918 3.948055 5.214579 4.341299 3.574491 3.047257 3.853395 3.022804 1.775595 0.000000 4.909251 4.855565 5.246177 5.148408 6.668786 6.592086 4.017893 3.093706 3.164787 3.726626 2.745542 3.462736 2.631447 2.153438 3.374243 1.082723 4.990416 3.862630 2.125713 3.444688 3.362746 6.355004 3.513079 3.726373 4.160576 4.224024 2.798580 2.173707 0.000000 2.811709 2.867013 6.861716 8.090633 8.714329 9.724217 7.045981 5.734209 6.827966 6.410263 4.707364 5.355690 5.871834 3.426503 2.154136 3.861928 7.574434 1.081674 3.404614 5.456646 2.156306 8.864272 7.125922 4.745181 4.944918 6.355056 5.799020 6.303131 4.944283 0.000000 5.621260 2.877535 7.223790 7.266439 8.957482 8.994857 6.376586 4.897197 5.179105 4.709501 4.693597 5.384155 4.930429 3.422537 3.855019 2.152759 7.222452 3.403423 1.082250 4.603795 2.153586 8.664448 5.032879 5.497455 5.731888 6.337760 4.827814 4.610621 2.448063 4.300444 0.000000 4.410516 5.609004 6.848608 7.649185 7.270687 8.030212 5.632621 2.131775 3.235872 2.154665 3.724078 2.848326 4.822626 3.410099 3.684606 3.628076 6.794325 4.162883 4.108772 1.078906 4.342611 7.699842 3.159432 4.422586 2.555573 3.719381 5.587220 4.678969 3.956598 4.805902 4.719720 0.000000 7.170285 11.002338 2.614287 2.611828 2.013711 2.013364 3.307539 6.860942 6.802481 8.909161 5.321263 5.821563 4.565539 6.651625 7.444250 7.424030 2.186424 8.744765 8.725771 8.179369 9.300324 1.090634 8.105112 4.859435 6.443459 5.131761 4.616603 5.230135 7.172069 9.427528 9.401655 8.662242 0.000000 7.625110 7.874126 7.626909 7.247593 7.558934 7.162729 5.522356 3.137945 2.102668 2.154411 5.170737 4.488403 5.014355 5.379483 6.507315 4.822189 6.824785 7.090663 5.554020 3.143946 6.653048 7.544630 1.079506 6.197316 5.184034 4.718147 5.823945 4.097506 4.100185 8.058997 5.517087 4.173440 8.598406 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170851 0.1220969 0.1054790 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= 1008 1.00D-06 EigRej= 9.85D-07 NBFU= 1008 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= 1121 1121 1121 1121 1121 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68490431438 -2061.76568808748 -0.080783773101 -2061.76557525904 0.000112828442 -2061.76644065825 -0.000865399208 -2061.76649911673 -0.000058458480 -2061.76650242160 -0.000003304874 -2061.76650315860 -0.000000736994 -2061.76650320789 -0.000000049292 -2061.76650321484 -0.000000006954 -2061.76650321537 -0.000000000527 -2061.76650321557 -0.000000000206 -2061.76650321527 0.000000000304 -2061.76650322 12 2.054998894672e+03 -9.500281932249e+03 3.066408304793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5305726310 LenY= 5304402660 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. PT35139.800S Mon Sep 13 08:47:02 2021 GINC-BELVIS15 PAULAPLA 13-Sep-2021 0 Single Point tetraconazole CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7665032 RMSD=3.743e-09 Dipole=0.3535946,0.8331406,-0.7290187 Quadrupole=-2.7840866,-3.6853616,6.4694482,1.883953,-0.2703991,7.0536674 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9566901588 0.752855552 -3.0509300006 0 -5.003359823 2.8276259953 -0.136437613 0 3.2807458241 1.0257540186 -0.910097712 0 3.8977146951 1.2919728155 1.1679831788 0 4.5059221529 -1.4644434133 -0.9757737697 0 5.1275793624 -1.214342297 1.1237545097 0 2.5282197959 -0.4214738836 0.6520854674 0 -0.777227728 -2.165870392 0.5707217608 0 -0.3045106688 -2.4229171089 1.8204574798 0 -2.5201544408 -2.8435883088 1.7137780356 0 0.3269095166 -0.0988225418 -0.3390124826 0 0.0759641325 -1.6198620961 -0.477288596 0 1.238773482 0.2437415647 0.8418555755 0 -0.9787946042 0.668958052 -0.2928705142 0 -1.6447452288 1.0791739813 -1.4558076401 0 -1.6181789436 0.9410361698 0.9236310647 0 3.554386348 0.3238711741 0.2463820468 0 -2.8685595097 1.7409895061 -1.4272268875 0 -2.841370582 1.5996780565 0.9907367993 0 -2.0983503485 -2.4165976836 0.5315422637 0 -3.4521547317 1.9939859967 -0.1923552369 0 4.8006827888 -0.5405086913 -0.0154749862 0 -1.3856784204 -2.8283364723 2.4651031418 0 0.8718371921 0.1866159182 -1.2399379896 0 -0.4162673937 -1.825201756 -1.427746989 0 1.0234943957 -2.1578723239 -0.4571064392 0 1.3845504001 1.3208372904 0.9218416818 0 0.872698149 -0.1412460838 1.7896294798 0 -1.1610396254 0.6235922969 1.8523624399 0 -3.3508813742 2.0474933033 -2.3456168464 0 -3.3094084543 1.7934404607 1.9471160561 0 -2.6926176227 -2.2784656095 -0.35829193 0 5.645533858 0.0687226419 -0.3388120377 0 -1.3528230659 -3.1249624814 3.5025358793