Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF3 octanol EM64L-G16RevC.01 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511826/Gau-49748.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511826/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF3/o #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 epoxiconazole_RS CONF3 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 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -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 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7322 1.3414 1.4129 1.415 1.3339 1.4391 1.3354 1.308 1.3106 1.3487 1.4704 1.5169 1.4914 1.484 1.0892 1.0906 1.0895 1.3903 1.3908 1.3917 1.3909 1.3868 1.0831 1.3863 1.0827 1.3844 1.3868 1.082 1.3809 1.082 1.3815 1.0821 1.0788 1.3872 1.0816 1.3863 1.0818 1.0819 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.8358 109.9852 129.0538 102.5646 102.565 113.6984 116.02 121.352 119.5001 114.7882 117.3693 114.0348 123.1868 116.2782 115.0459 111.2809 108.0199 108.9578 109.2856 111.6138 107.5468 120.4344 120.1197 119.4032 120.4189 121.5043 118.0673 120.6973 120.11 119.1898 120.6482 120.3415 119.0102 119.5548 118.7819 121.6629 120.9476 119.3957 119.6564 118.4608 120.965 120.5738 118.5086 120.9242 120.5672 109.9856 123.1009 126.9124 119.3231 120.2699 120.4069 119.9562 119.768 120.2753 118.8898 118.8287 122.2813 120.0409 119.4747 120.4842 114.8946 121.8448 123.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.8851 -0.6004 72.0361 -168.0013 -51.4524 -103.4663 16.4964 133.0452 0.773 -179.5905 176.6644 -3.6991 0.2508 -179.2811 -0.5672 179.8137 0.1928 179.7173 3.7329 156.2442 -151.6045 0.9068 -164.3821 76.4078 -42.4215 -97.7227 143.0672 24.2379 58.6969 -60.5131 -179.3425 136.1068 -46.282 68.8928 -113.496 -87.9963 89.6149 172.2367 -8.9076 103.4828 -77.6616 -49.3346 129.5211 177.4764 -3.1464 -0.1518 179.2254 -177.6521 2.4823 -0.0163 -179.8819 -0.4854 179.2907 -179.3797 0.3964 -179.4074 0.384 -0.5257 179.2656 0.1136 179.8696 -179.2693 0.4866 0.2157 -179.7408 -179.9169 0.1266 179.741 -0.3568 -0.0367 179.8655 0.2985 -179.9396 -179.4923 0.2696 179.9203 0.095 0.1634 -179.662 179.9162 -0.2583 -0.127 179.6984 -0.2036 179.9641 179.8943 0.062 0.0749 179.9054 -179.6859 0.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2048.7588613033 36 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= 592 RedAO= T EigKep= 1.17D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 7.93D-07 NBFU= 589 Berny optimization. local minimum Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00651 0.00786 0.01077 0.01693 0.01731 0.01844 0.02158 0.02224 0.02234 0.02242 0.02247 0.02256 0.02262 0.02265 0.02269 0.02271 0.02273 0.02277 0.02297 0.02305 0.02322 0.02339 0.02538 0.02636 0.02661 0.03121 0.04132 0.04857 0.05415 0.05537 0.06761 0.09780 0.13012 0.14657 0.15474 0.15615 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16037 0.16472 0.17176 0.19219 0.21461 0.21973 0.22001 0.22188 0.22624 0.23076 0.23455 0.23963 0.24232 0.24631 0.24964 0.24999 0.25247 0.25897 0.26527 0.28191 0.30298 0.31526 0.33413 0.33800 0.34162 0.34789 0.34863 0.34908 0.35628 0.35670 0.35744 0.35748 0.35758 0.35774 0.35794 0.35810 0.36129 0.36161 0.37671 0.40782 0.43227 0.43395 0.43523 0.43759 0.46918 0.47361 0.47683 0.47885 0.48096 0.48178 0.48743 0.48987 0.51192 0.52622 0.55630 0.57528 0.59918 0.65177 -7.64284161e-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 R36 R37 R38 R39 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 A61 A62 A63 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34052 2.57848 2.72090 2.72371 2.56835 2.74771 2.54301 2.49666 2.50392 2.57457 2.80052 2.88308 2.83236 2.81492 2.05486 2.06228 2.05700 2.64085 2.63939 2.64354 2.64200 2.63286 2.04828 2.63342 2.04842 2.62638 2.63169 2.04701 2.61720 2.04684 2.61784 2.04699 2.03875 2.63392 2.04643 2.63317 2.04838 2.04844 2.04003 2.11613 1.91387 2.25058 1.79224 1.79622 1.95864 2.02897 2.11620 2.08258 2.01453 2.05624 1.97499 2.17007 2.01343 2.00596 1.95987 1.87813 1.89650 1.89543 1.93478 1.89739 2.09483 2.09762 2.08999 2.10670 2.12002 2.05641 2.10333 2.09223 2.08762 2.10265 2.09199 2.08849 2.08987 2.06527 2.12803 2.11242 2.06866 2.10210 2.06150 2.12395 2.09774 2.06210 2.12507 2.09601 1.92175 2.14278 2.21865 2.08035 2.09480 2.10803 2.09402 2.09058 2.09858 2.06857 2.06783 2.14678 2.09511 2.08460 2.10347 2.00065 2.12695 2.15557 -3.07942 -0.00888 1.32121 -2.87703 -0.82546 -1.73431 0.35064 2.40220 0.01016 -3.13056 3.07362 -0.06709 0.00496 -3.13175 -0.00658 3.13409 0.00086 3.13748 0.09846 2.76387 -2.63233 0.03308 -2.90684 1.30153 -0.78187 -1.74876 2.45961 0.37621 0.99707 -1.07774 3.12205 2.42611 -0.75722 1.24493 -1.93840 -1.50902 1.59084 3.05185 -0.10170 1.83322 -1.32033 -0.83399 2.29564 3.09994 -0.04376 -0.00010 3.13938 -3.10367 0.04830 -0.00370 -3.13491 -0.00937 3.13770 -3.13943 0.00765 -3.13660 0.00276 -0.00663 3.13273 0.00151 3.14021 -3.13798 0.00073 0.00590 -3.13468 3.13714 -0.00344 -3.13932 -0.00136 -0.00314 3.13482 0.00121 3.14100 -3.13811 0.00168 3.13925 0.00087 0.00050 -3.13788 3.14025 -0.00456 -0.00234 3.13604 -0.00255 3.14048 -3.14049 0.00255 0.00350 -3.13955 -3.13628 0.00386 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00004 -0.00007 0.00002 -0.00009 -0.00005 -0.00008 -0.00003 -0.00005 -0.00021 -0.00028 0.00004 -0.00002 0.00024 0.00018 -0.00002 -0.00007 0.00000 -0.00005 0.00011 0.00006 0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00004 0.00004 0.00011 0.00004 0.00006 0.00010 0.00011 -0.00001 -0.00000 0.00004 0.00005 -0.00000 -0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00009 -0.00006 -0.00002 -0.00005 -0.00004 -0.00006 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00008 -0.00004 0.00006 -0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00006 0.00000 -0.00003 -0.00004 -0.00000 -0.00001 0.00002 0.00007 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00005 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00008 -0.00014 -0.00008 -0.00005 -0.00010 -0.00005 0.00010 0.00002 0.00008 -0.00001 -0.00002 0.00008 -0.00011 -0.00002 0.00008 -0.00002 0.00014 0.00016 -0.00005 -0.00003 -0.00009 -0.00002 -0.00011 -0.00013 -0.00006 -0.00015 0.00004 0.00011 0.00003 0.00063 0.00073 0.00066 0.00076 0.00047 0.00058 0.00001 0.00009 0.00004 0.00012 -0.00000 0.00008 0.00007 0.00007 -0.00004 -0.00003 -0.00004 -0.00008 0.00006 0.00002 0.00014 0.00008 0.00006 0.00000 -0.00008 -0.00012 -0.00000 -0.00004 0.00000 -0.00001 -0.00000 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00006 0.00008 3.34052 2.57845 2.72088 2.72367 2.56832 2.74768 2.54304 2.49669 2.50389 2.57458 2.80051 2.88311 2.83235 2.81494 2.05486 2.06226 2.05699 2.64085 2.63936 2.64351 2.64196 2.63284 2.04827 2.63341 2.04841 2.62636 2.63168 2.04701 2.61719 2.04685 2.61783 2.04699 2.03875 2.63390 2.04643 2.63315 2.04837 2.04843 2.04002 2.11615 1.91388 2.25054 1.79222 1.79623 1.95856 2.02893 2.11626 2.08257 2.01454 2.05622 1.97499 2.17002 2.01349 2.00597 1.95983 1.87809 1.89649 1.89542 1.93480 1.89746 2.09481 2.09762 2.09001 2.10664 2.12007 2.05642 2.10332 2.09225 2.08762 2.10264 2.09198 2.08851 2.08989 2.06526 2.12802 2.11242 2.06862 2.10214 2.06150 2.12397 2.09772 2.06210 2.12509 2.09599 1.92175 2.14275 2.21869 2.08035 2.09479 2.10804 2.09401 2.09058 2.09859 2.06857 2.06782 2.14679 2.09512 2.08457 2.10349 2.00064 2.12694 2.15559 -3.07944 -0.00893 1.32113 -2.87716 -0.82554 -1.73436 0.35053 2.40216 0.01026 -3.13054 3.07370 -0.06710 0.00494 -3.13168 -0.00669 3.13407 0.00094 3.13746 0.09860 2.76403 -2.63238 0.03305 -2.90694 1.30151 -0.78198 -1.74890 2.45955 0.37607 0.99711 -1.07763 3.12207 2.42673 -0.75649 1.24559 -1.93764 -1.50854 1.59142 3.05186 -0.10161 1.83326 -1.32021 -0.83399 2.29572 3.10001 -0.04369 -0.00014 3.13935 -3.10372 0.04822 -0.00364 -3.13489 -0.00923 3.13778 -3.13937 0.00765 -3.13668 0.00265 -0.00663 3.13269 0.00151 3.14020 -3.13798 0.00071 0.00586 -3.13472 3.13713 -0.00345 -3.13937 -0.00142 -0.00313 3.13483 0.00120 3.14094 -3.13808 0.00166 3.13924 0.00089 0.00051 -3.13785 3.14028 -0.00455 -0.00231 3.13605 -0.00257 3.14045 -3.14050 0.00252 0.00352 -3.13952 -3.13621 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001609 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.067776e-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 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7677 1.3645 1.4398 1.4413 1.3591 1.454 1.3457 1.3212 1.325 1.3624 1.482 1.5257 1.4988 1.4896 1.0874 1.0913 1.0885 1.3975 1.3967 1.3989 1.3981 1.3933 1.0839 1.3935 1.084 1.3898 1.3926 1.0832 1.385 1.0831 1.3853 1.0832 1.0789 1.3938 1.0829 1.3934 1.084 1.084 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|-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 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.2451 109.6564 128.9486 102.6876 102.9157 112.2217 116.2516 121.2492 119.323 115.424 117.8138 113.1583 124.336 115.361 114.9333 112.2921 107.609 108.6613 108.6004 110.8549 108.7126 120.0247 120.1847 119.7476 120.7048 121.4684 117.8234 120.512 119.8758 119.612 120.4731 119.8625 119.6618 119.7409 118.331 121.9274 121.033 118.5253 120.4416 118.115 121.6932 120.1916 118.1498 121.7573 120.0928 110.1084 122.7725 127.119 119.1951 120.0232 120.7814 119.9787 119.7813 120.24 118.5203 118.4777 123.0017 120.0409 119.439 120.5201 114.6288 121.8653 123.5052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -176.4377 -0.5087 75.6997 -164.8415 -47.2953 -99.3688 20.0901 137.6362 0.5818 -179.3678 176.1057 -3.8439 0.2842 -179.4362 -0.3767 179.5702 0.049 179.7642 5.6415 158.3582 -150.8216 1.8951 -166.5499 74.572 -44.7979 -100.1966 140.9253 21.5554 57.1281 -61.75 178.8802 139.0056 -43.3855 71.3291 -111.062 -86.4603 91.1485 174.8582 -5.8271 105.0359 -75.6494 -47.7842 131.5305 177.6136 -2.5075 -0.0058 179.8732 -177.8273 2.7672 -0.2118 -179.6173 -0.5368 179.7772 -179.8759 0.4382 -179.7137 0.1584 -0.38 179.4921 0.0863 179.9208 -179.7929 0.0415 0.3382 -179.6039 179.7449 -0.1971 -179.87 -0.0781 -0.1798 179.6121 0.0694 179.9658 -179.8003 0.0961 179.8659 0.0501 0.0288 -179.787 179.923 -0.2612 -0.134 179.6819 -0.1464 179.9363 -179.9366 0.146 0.2006 -179.883 -179.6954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426128865 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.476294 0.000000 4.413295 6.354749 0.000000 4.280207 6.247742 3.689303 0.000000 3.422247 6.905546 4.262470 1.333890 0.000000 5.273854 6.349979 5.736109 2.167322 2.239392 0.000000 3.852920 5.586699 1.412936 2.440622 3.075406 4.373714 0.000000 3.006097 6.467599 1.414977 3.419241 3.551865 5.318295 1.470364 0.000000 4.458759 6.340249 2.453593 1.439145 2.412128 3.570817 1.516871 2.604562 0.000000 4.422679 4.096092 2.463600 2.973919 3.699788 4.352618 1.491359 2.558464 2.534162 0.000000 2.704728 7.842322 2.476890 3.735897 3.496193 5.614069 2.598625 1.483974 3.073442 3.894335 0.000000 4.062076 3.600679 3.629015 3.204069 3.584162 3.955909 2.501558 3.239496 3.352010 1.390323 4.421571 0.000000 5.760544 3.600563 2.973071 3.986564 4.930039 5.262956 2.498022 3.577696 3.362048 1.390789 4.977032 2.401240 0.000000 1.732209 8.316509 3.750780 4.118048 3.415232 5.608680 3.550195 2.496064 3.917111 4.635026 1.391695 4.773805 5.884596 0.000000 3.986080 8.879384 2.868472 4.391453 4.302196 6.393180 3.375081 2.508818 3.500138 4.818010 1.390943 5.573729 5.703782 2.386028 0.000000 5.191291 2.344406 4.797675 4.320847 4.745145 4.586909 3.779247 4.543665 4.569277 2.413427 5.781907 1.386756 2.781145 6.090832 6.935971 0.000000 6.613830 2.344179 4.317664 4.934389 5.836847 5.761933 3.776175 4.790993 4.577118 2.412806 6.218973 2.780099 1.386253 7.000798 7.040658 2.419363 0.000000 5.278537 5.884445 4.739748 1.335387 2.186346 1.310600 3.430835 4.589271 2.505209 3.465313 5.048644 3.453325 4.239294 5.361864 5.717006 4.214427 4.885714 0.000000 2.688161 9.666470 4.898516 5.013647 4.159132 6.363602 4.788576 3.778492 4.892249 5.961153 2.424035 6.096788 7.200951 1.384371 2.773276 7.411451 8.349073 6.241471 0.000000 4.491327 10.157865 4.253605 5.237992 4.913722 7.065850 4.656470 3.783777 4.558824 6.103815 2.417004 6.744203 7.051906 2.759211 1.386805 8.124011 8.382216 6.547738 2.402446 0.000000 6.347966 1.341419 5.045016 5.044721 5.731748 5.442487 4.245363 5.155542 5.043923 2.754673 6.529278 2.378080 2.378744 7.060565 7.545208 1.380924 1.381514 4.849799 8.413005 8.825897 0.000000 3.979586 10.510368 5.096117 5.509254 4.850794 7.051564 5.238740 4.278209 5.158963 6.588503 2.794372 6.966137 7.705796 2.392025 2.401078 8.330657 8.962030 6.782031 1.387202 1.386333 9.209177 0.000000 4.174206 6.918381 5.425117 2.061363 1.307998 1.348657 4.127268 4.729801 3.443637 4.399136 4.760163 3.965489 5.556847 4.512979 5.599515 4.849817 6.229106 2.074993 5.158750 6.133999 5.901318 5.936688 0.000000 2.826481 6.152664 2.108030 4.167387 4.185632 5.840407 2.183174 1.089154 3.530568 2.706162 2.181036 3.109076 3.681352 2.809185 3.317910 4.266623 4.701031 5.221153 4.141727 4.502720 4.915427 4.831436 5.234636 0.000000 5.517089 6.232371 2.843509 2.057119 3.280879 3.891334 2.140841 3.418144 1.090643 2.789733 4.023785 3.776667 3.173012 4.975408 4.260788 4.795979 4.333874 2.634748 5.926629 5.333148 4.997547 6.075916 4.103815 4.300533 0.000000 4.514779 7.400701 2.635448 2.068049 2.652776 4.170597 2.169172 2.735458 1.089473 3.474307 2.688802 4.295327 4.294590 3.578879 2.747109 5.577929 5.577589 3.245923 4.324570 3.655490 6.090214 4.351062 3.820047 3.795192 1.758669 0.000000 3.171222 4.475481 3.904350 3.007550 2.972175 3.618231 2.712330 3.135667 3.421961 2.148700 4.037972 1.083084 3.385574 4.095156 5.299529 2.135697 3.863116 3.398764 5.357627 6.330204 3.359205 6.353942 3.316561 2.997381 4.095907 4.217508 0.000000 6.316259 4.472874 2.748702 4.366231 5.410575 5.877058 2.709960 3.741335 3.438483 2.151276 5.067717 3.386731 1.082737 6.161649 5.546577 3.863847 2.133034 4.721402 7.415090 6.907848 3.358285 7.734184 6.165441 3.998124 3.044036 4.216356 4.286690 0.000000 4.844727 8.800757 2.506028 4.611567 4.820557 6.732339 3.334399 2.716729 3.454950 4.759667 2.140775 5.739874 5.408373 3.369271 1.082013 7.051705 6.781520 5.876266 3.855251 2.139838 7.470858 3.379466 6.122553 3.578637 3.973440 2.724507 5.665650 5.055795 0.000000 5.368473 2.590778 5.724800 4.901524 5.110639 4.767207 4.653413 5.287208 5.372916 3.398255 6.410515 2.153583 3.863111 6.509575 7.647106 1.082021 3.395940 4.684221 7.776686 8.756475 2.144237 8.812741 4.995699 4.925163 5.681832 6.350634 2.471772 4.945779 7.873292 0.000000 7.651922 2.590100 5.003190 5.837523 6.824136 6.652011 4.649248 5.660887 5.384819 3.397670 7.098212 3.862130 2.152759 7.966664 7.814984 3.395866 1.082088 5.723077 9.308136 9.177515 2.144755 9.848755 7.211523 5.581933 4.981488 6.350256 4.945110 2.467503 7.441656 4.282663 0.000000 6.175174 5.579492 4.955727 2.126160 3.212519 2.140050 3.746157 5.086450 2.840074 3.573844 5.714012 3.744332 3.993314 6.207027 6.287481 4.292934 4.515604 1.078801 7.139643 7.207212 4.628237 7.592804 3.133495 5.719806 2.536803 3.667145 3.978375 4.381870 6.274793 4.861902 5.206471 0.000000 2.824666 10.157939 5.854872 5.617483 4.579015 6.668900 5.617735 4.639397 5.712473 6.666946 3.400769 6.606627 7.967909 2.143835 3.854901 7.852823 9.035468 6.747598 1.081643 3.385195 8.958148 2.147826 5.375638 4.865430 6.773765 5.216263 5.748730 8.278668 4.936878 8.082340 10.034226 7.717537 0.000000 5.573065 10.981441 4.875908 5.974100 5.761887 7.831314 5.418253 4.648282 5.200461 6.895235 3.392700 7.648207 7.728756 3.840942 2.140808 9.024036 9.092096 7.249543 3.384557 1.081752 9.642335 2.145749 6.968771 5.407607 5.831652 4.209190 7.303103 7.457767 2.459265 9.707409 9.819537 7.831873 4.282019 0.000000 4.826308 11.558030 6.153024 6.393779 5.663606 7.805876 6.296841 5.360041 6.120455 7.650424 3.876242 7.994561 8.773562 3.371144 3.384967 9.353339 10.031423 7.622998 2.138155 2.148058 10.262003 1.081886 6.653718 5.892743 7.010568 5.259921 7.338200 8.788943 4.276766 9.796284 10.919817 8.456489 2.467009 2.480548 0.000000 4.224194 7.586811 6.264719 3.101581 2.089134 2.139939 5.007565 5.404922 4.428610 5.275496 5.272318 4.674074 6.490876 4.745217 6.149451 5.480324 7.105266 3.116390 5.207879 6.517092 6.642375 6.092242 1.079025 5.810281 5.153737 4.696506 3.866627 7.150128 6.802209 5.444549 8.114410 4.146193 5.204465 7.381176 6.698196 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4207456 0.1665711 0.1532598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.501078 0.000000 4.484360 6.407130 0.000000 4.483753 6.298064 3.734728 0.000000 3.708580 7.003187 4.373603 1.359110 0.000000 5.528413 6.368781 5.797097 2.189205 2.258733 0.000000 3.926043 5.618108 1.439837 2.474829 3.166655 4.415370 0.000000 3.047080 6.500441 1.441324 3.481145 3.682051 5.400594 1.481970 0.000000 4.586131 6.391484 2.462176 1.454023 2.451827 3.606536 1.525659 2.621008 0.000000 4.474309 4.119960 2.495729 3.011236 3.796667 4.383795 1.498819 2.572602 2.556855 0.000000 2.745041 7.879947 2.509953 3.822983 3.631525 5.729941 2.627815 1.489592 3.116998 3.920167 0.000000 4.113494 3.625779 3.677906 3.222610 3.663322 3.964717 2.509091 3.268241 3.361061 1.397478 4.447576 0.000000 5.795123 3.626264 2.985449 4.035280 5.031403 5.300437 2.510442 3.579765 3.402937 1.396703 4.998767 2.416749 0.000000 1.767726 8.355195 3.794716 4.265912 3.619541 5.800505 3.598361 2.510743 4.003454 4.673803 1.398898 4.811292 5.915620 0.000000 4.031837 8.926534 2.895842 4.428236 4.364630 6.461197 3.395759 2.519498 3.509020 4.844295 1.398089 5.595434 5.734897 2.395262 0.000000 5.224750 2.363156 4.847786 4.345246 4.822580 4.588749 3.793071 4.572346 4.590521 2.423053 5.808931 1.393250 2.797901 6.124185 6.963747 0.000000 6.638370 2.362928 4.341071 4.984165 5.937758 5.792567 3.793877 4.800448 4.622837 2.422168 6.243320 2.796849 1.393548 7.030460 7.076643 2.434576 0.000000 5.481560 5.888309 4.764711 1.345702 2.211004 1.325017 3.443233 4.634927 2.526881 3.465727 5.134496 3.432244 4.251029 5.515507 5.763433 4.193776 4.894080 0.000000 2.718143 9.709255 4.946991 5.157614 4.332753 6.562950 4.840287 3.798866 4.981012 6.004788 2.438216 6.132700 7.242000 1.389821 2.787048 7.444518 8.387867 6.406279 0.000000 4.536882 10.209238 4.287539 5.291468 4.973845 7.156820 4.687801 3.800463 4.587070 6.138143 2.429313 6.769059 7.093274 2.769323 1.392628 8.154081 8.426803 6.621347 2.414303 0.000000 6.364100 1.364475 5.075626 5.075923 5.814448 5.451662 4.253696 5.166784 5.071816 2.755486 6.546771 2.382831 2.383814 7.082684 7.570139 1.384961 1.385304 4.837122 8.439793 8.855989 0.000000 4.018459 10.559991 5.140356 5.610583 4.958258 7.201349 5.283634 4.299182 5.222718 6.630574 2.809658 6.997326 7.751532 2.400861 2.412523 8.363256 9.007905 6.908894 1.393810 1.393413 9.240237 0.000000 4.482189 6.995823 5.531723 2.093191 1.321175 1.362402 4.209334 4.857091 3.490243 4.482476 4.903349 4.032388 5.644433 4.734705 5.679041 4.911812 6.313819 2.102094 5.368109 6.221167 5.967935 6.079911 0.000000 2.842170 6.164649 2.119566 4.234756 4.340033 5.932733 2.181535 1.087386 3.542924 2.701523 2.183335 3.141690 3.648145 2.813000 3.335303 4.292416 4.676492 5.265281 4.155528 4.524818 4.906971 4.852539 5.388040 0.000000 5.638404 6.298088 2.821524 2.065239 3.310768 3.923179 2.140264 3.419450 1.091311 2.813036 4.055180 3.792791 3.220305 5.053025 4.259271 4.828051 4.391220 2.655178 6.011948 5.354677 5.038451 6.136660 4.142339 4.293966 0.000000 4.613123 7.445082 2.632006 2.076513 2.659846 4.210600 2.166779 2.726822 1.088516 3.486672 2.708890 4.289320 4.332074 3.640356 2.735610 5.586034 5.620295 3.281325 4.394624 3.669700 6.110202 4.400987 3.850179 3.784778 1.771452 0.000000 3.253772 4.504946 3.955986 2.999374 3.028145 3.610883 2.711514 3.173989 3.405301 2.153332 4.064638 1.083904 3.398873 4.140737 5.311375 2.146718 3.880747 3.359768 5.394210 6.342736 3.368446 6.376932 3.366878 3.066000 4.085835 4.181564 0.000000 6.338798 4.505632 2.728667 4.415371 5.506539 5.920954 2.713944 3.722357 3.480275 2.152552 5.075878 3.398969 1.083977 6.179310 5.568892 3.881863 2.147577 4.742652 7.446462 6.943393 3.369701 7.773214 6.251152 3.936271 3.094817 4.260645 4.294092 0.000000 4.883262 8.835720 2.506643 4.590130 4.831205 6.738475 3.325091 2.711795 3.410511 4.764206 2.138804 5.742178 5.422149 3.374529 1.083230 7.063383 6.803442 5.860827 3.870244 2.154398 7.481594 3.397197 6.145545 3.586637 3.914248 2.660612 5.655790 5.063118 0.000000 5.415963 2.594496 5.786973 4.926580 5.186661 4.764910 4.674963 5.331195 5.396228 3.414197 6.449546 2.167950 3.880800 6.556325 7.683215 1.083144 3.406831 4.663120 7.820174 8.793344 2.144787 8.852994 5.056013 4.976485 5.714300 6.359322 2.497971 4.964752 7.892242 0.000000 7.671566 2.592329 5.030407 5.897429 6.930974 6.687050 4.677244 5.673912 5.446171 3.413842 7.129109 3.879783 2.168948 7.998730 7.863863 3.406151 1.083221 5.741354 9.351879 9.236042 2.144116 9.904850 7.299323 5.552631 5.058079 6.413876 4.963666 2.500199 7.480858 4.284483 0.000000 6.333502 5.536010 4.938301 2.132281 3.237312 2.155216 3.723167 5.092064 2.853320 3.526188 5.772290 3.678334 3.956360 6.329711 6.319731 4.224732 4.473983 1.078863 7.284573 7.275069 4.565754 7.711507 3.160585 5.710592 2.557628 3.709925 3.904370 4.364114 6.245418 4.795246 5.179545 0.000000 2.838732 10.192027 5.902874 5.780420 4.771965 6.902582 5.670012 4.657535 5.811959 6.708607 3.413475 6.640138 8.005313 2.147195 3.869903 7.880754 9.068371 6.938799 1.082922 3.400608 8.978776 2.158778 5.618320 4.874428 6.873389 5.296425 5.786881 8.306742 4.953068 8.121320 10.069658 7.887862 0.000000 5.620832 11.036519 4.906217 6.000581 5.786326 7.892199 5.445205 4.666202 5.211403 6.928561 3.406799 7.670402 7.773235 3.853259 2.148004 9.053475 9.141227 7.298433 3.398052 1.083954 9.674944 2.153578 7.019559 5.433978 5.835024 4.208663 7.309006 7.499326 2.479857 9.741778 9.886326 7.881677 4.300058 0.000000 4.863570 11.608749 6.198686 6.494910 5.759177 7.960676 6.343624 5.383124 6.186313 7.694574 3.893626 8.025603 8.823131 3.381922 3.398301 9.385668 10.080708 7.756767 2.145438 2.156559 10.294605 1.083985 6.791312 5.916721 7.076003 5.313700 7.359408 8.833449 4.298612 9.835142 10.980319 8.587914 2.480823 2.489812 0.000000 4.577803 7.678807 6.390108 3.134359 2.101622 2.155295 5.101788 5.554173 4.477043 5.372753 5.433988 4.760862 6.589808 4.994607 6.242062 5.561833 7.202173 3.144202 5.444465 6.613763 6.724863 6.249839 1.079536 5.998430 5.192168 4.724733 3.946266 7.244537 6.838916 5.528663 8.211755 4.174401 5.486843 7.437051 6.848089 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023458 0.1635695 0.1507444 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2021.8265538497 36 36 36 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 -0.0411524984 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 615 A 592 A 592 949 615 85 85 2026.7221650290 36 36 36 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 -0.0417968873 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 615 A 592 A 592 949 615 85 85 2025.4129939084 36 36 36 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 -0.0416354409 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 615 A 592 A 592 949 615 85 85 2026.0813778460 36 36 36 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 -0.0416667209 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 615 A 592 A 592 949 615 85 85 2025.9606675324 36 36 36 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 -0.0416505296 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 615 A 592 A 592 949 615 85 85 2025.8176502914 36 36 36 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 -0.0416354341 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 615 A 592 A 592 949 615 85 85 2025.8166236855 36 36 36 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 -0.0416409762 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 615 A 592 A 592 949 615 85 85 2025.8235287378 36 36 36 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 -0.0416483126 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 615 A 592 A 592 949 615 85 85 2025.8909238456 36 36 36 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 -0.0416550243 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= 592 RedAO= T EigKep= 1.25D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.70D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.00060563643 -1455.19011614771 -0.189510511277 -1455.41770243129 -0.227586283576 -1455.44332464090 -0.025622209614 -1455.45407119824 -0.010746557342 -1455.45458451541 -0.000513317170 -1455.45463075512 -0.000046239708 -1455.45463490917 -0.000004154051 -1455.45463508496 -0.000000175787 -1455.45463512498 -0.000000040021 -1455.45463512710 -0.000000002124 -1455.45463512760 -0.000000000494 -1455.45463512767 -0.000000000075 -1455.45463512765 0.000000000027 -1455.45463512775 -0.000000000103 -1455.45463513 15 1.451019972098e+03 -7.512800049201e+03 2.557613113326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 9.49349786e-01 -7.92277444e-01 -1.17795450e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007400426 -0.008614122 0.010456674 0.014854179 -0.005272576 0.002809780 0.003434026 0.021216637 -0.010876101 0.003925672 0.007797142 -0.007610942 -0.013535936 0.005022192 0.010854464 0.004241840 -0.014905997 -0.000570241 0.005084656 -0.011014294 -0.001401423 -0.006360780 -0.003150701 0.012167756 -0.002054950 0.006733860 -0.006253492 -0.000221044 0.000269807 0.000231438 0.002127833 0.002149064 0.000398348 -0.003869033 -0.002337996 0.003268346 -0.000555048 0.003340368 -0.003655280 -0.004093242 0.003505757 -0.002966754 0.000526368 0.003454201 -0.003888206 0.000736349 -0.003981504 0.003329993 0.004166935 0.002412797 -0.002357371 0.011158300 0.003386427 -0.012230633 -0.003566266 -0.002591159 0.002728998 -0.002292884 0.002814348 -0.002922270 -0.009947279 0.003395962 -0.001880684 -0.004977679 -0.000506200 0.000414260 -0.007473830 -0.013409880 0.009115587 0.000132182 -0.000334643 -0.000995580 0.001534145 0.000029618 -0.000002373 -0.000178622 0.000452237 0.001554843 -0.001068582 -0.000135747 -0.000347258 -0.001238828 0.000926712 -0.000376757 0.001791863 -0.000070855 -0.000254150 0.001290947 -0.000639247 0.000425489 0.001588025 -0.000429282 0.000198697 0.000092044 0.000847287 0.000061139 0.000148861 -0.000931376 0.000868479 -0.000935680 0.000953113 -0.000971106 -0.001587046 -0.000136638 0.000097013 -0.000277922 -0.000245311 0.000579316 0.021216637 0.005458059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.45871006373 -1455.45871477231 -0.000004708580 -1455.45871478047 -0.000000008155 -1455.45871482423 -0.000000043761 -1455.45871482596 -0.000000001733 -1455.45871482666 -0.000000000695 -1455.45871482667 -0.000000000017 -1455.45871482648 0.000000000198 -1455.45871482654 -0.000000000062 -1455.45871483 9 1.450329254309e+03 -7.466492064181e+03 2.534858269217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT115504.700S Sun Jul 11 10:49:35 2021 1.07309312e+00 -6.66831409e-01 -1.25793012e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4587148 7.282E-9 9.004E-6 3.6774239,-10.1057724,6.4283485,0.5873018,-3.6700653,-7.8244157 C01 [X(C17H13Cl1F1N3O1)] -0.928899 1.2415071 -0.8799931 -0.000002357 0.000001732 0.000001129 -0.000011740 0.000002657 -0.000004771 -0.000004974 -0.000006981 0.000003951 -0.000011189 -0.000001821 0.000005813 0.000018260 0.000008087 -0.000013015 -0.000013934 0.000031429 -0.000020349 -0.000008358 -0.000016443 0.000018646 0.000019636 -0.000000632 0.000002301 -0.000019154 0.000003201 -0.000019615 0.000012155 0.000008989 -0.000015207 -0.000011320 0.000010290 -0.000012288 0.000000331 -0.000007700 -0.000004743 0.000001309 0.000003516 0.000013548 0.000000032 0.000005722 -0.000011310 -0.000003867 -0.000009109 0.000012726 -0.000006497 0.000001594 -0.000005844 -0.000007720 -0.000001063 0.000001538 -0.000002539 -0.000029811 0.000024694 0.000005760 -0.000001471 0.000003481 -0.000002508 -0.000006335 0.000008100 0.000003969 -0.000000554 -0.000002504 0.000011757 0.000007891 -0.000004512 0.000016197 -0.000005043 -0.000001058 -0.000000301 0.000003280 0.000001319 0.000004762 -0.000004975 0.000010090 0.000002041 0.000001330 0.000000674 0.000003530 -0.000000779 -0.000001445 -0.000002770 -0.000002925 0.000001823 0.000003953 0.000001421 0.000005080 0.000002972 -0.000000369 -0.000002807 0.000001254 -0.000004302 0.000000344 -0.000002964 0.000007035 -0.000001927 0.000001179 0.000000806 0.000000868 0.000002511 0.000001017 0.000005954 0.000002246 -0.000002100 0.000003470 -0.000001663 0.000002418 -0.000004154 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF3 octanol EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RS CONF3 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 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF3/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 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7677 1.3645 1.4398 1.4413 1.3591 1.454 1.3457 1.3212 1.325 1.3624 1.482 1.5257 1.4988 1.4896 1.0874 1.0913 1.0885 1.3975 1.3967 1.3989 1.3981 1.3933 1.0839 1.3935 1.084 1.3898 1.3926 1.0832 1.385 1.0831 1.3853 1.0832 1.0789 1.3938 1.0829 1.3934 1.084 1.084 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|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 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.2451 109.6564 128.9486 102.6876 102.9157 112.2217 116.2516 121.2492 119.323 115.424 117.8138 113.1583 124.336 115.361 114.9333 112.2921 107.609 108.6613 108.6004 110.8549 108.7126 120.0247 120.1847 119.7476 120.7048 121.4684 117.8234 120.512 119.8758 119.612 120.4731 119.8625 119.6618 119.7409 118.331 121.9274 121.033 118.5253 120.4416 118.115 121.6932 120.1916 118.1498 121.7573 120.0928 110.1084 122.7725 127.119 119.1951 120.0232 120.7814 119.9787 119.7813 120.24 118.5203 118.4777 123.0017 120.0409 119.439 120.5201 114.6288 121.8653 123.5052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.4377 -0.5087 75.6997 -164.8415 -47.2953 -99.3688 20.0901 137.6362 0.5818 -179.3678 176.1057 -3.8439 0.2842 -179.4362 -0.3767 179.5702 0.049 179.7642 5.6415 158.3582 -150.8216 1.8951 -166.5499 74.572 -44.7979 -100.1966 140.9253 21.5554 57.1281 -61.75 178.8802 139.0056 -43.3855 71.3291 -111.062 -86.4603 91.1485 174.8582 -5.8271 105.0359 -75.6494 -47.7842 131.5305 177.6136 -2.5075 -0.0058 179.8732 -177.8273 2.7672 -0.2118 -179.6173 -0.5368 179.7772 -179.8759 0.4382 -179.7137 0.1584 -0.38 179.4921 0.0863 179.9208 -179.7929 0.0415 0.3382 -179.6039 179.7449 -0.1971 -179.87 -0.0781 -0.1798 179.6121 0.0694 179.9658 -179.8003 0.0961 179.8659 0.0501 0.0288 -179.787 179.923 -0.2612 -0.134 179.6819 -0.1464 179.9363 -179.9366 0.146 0.2006 -179.883 -179.6954 0.2211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00289 0.00482 0.00773 0.00849 0.01526 0.01539 0.01737 0.01746 0.01755 0.01758 0.01987 0.02101 0.02202 0.02327 0.02376 0.02476 0.02492 0.02568 0.02709 0.02757 0.02814 0.02992 0.03089 0.03303 0.03640 0.03681 0.03905 0.04340 0.05118 0.05776 0.07291 0.08227 0.09400 0.10408 0.10785 0.10840 0.10848 0.10918 0.11538 0.11695 0.11701 0.12110 0.12233 0.12363 0.12677 0.13216 0.13718 0.15208 0.16760 0.17314 0.17725 0.18059 0.18869 0.19248 0.19300 0.19710 0.21068 0.21641 0.22645 0.23145 0.23285 0.24062 0.24718 0.25318 0.27559 0.28708 0.29744 0.31142 0.31756 0.32261 0.33638 0.34048 0.34718 0.34957 0.35289 0.35692 0.35722 0.35772 0.35972 0.36018 0.36065 0.36103 0.36413 0.36866 0.37059 0.37218 0.37465 0.40366 0.41059 0.41773 0.42984 0.43162 0.44536 0.46235 0.46833 0.46893 0.47400 0.49749 0.50457 0.51244 0.55531 Angle between quadratic step and forces= 76.16 degrees. 1 2 3 0.00513716 0.00001591 0.00000000 0.00000954 0.00000003 0.00000003 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 R36 R37 R38 R39 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 A61 A62 A63 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34052 2.57848 2.72090 2.72371 2.56835 2.74771 2.54301 2.49666 2.50392 2.57457 2.80052 2.88308 2.83236 2.81492 2.05486 2.06228 2.05700 2.64085 2.63939 2.64354 2.64200 2.63286 2.04828 2.63342 2.04842 2.62638 2.63169 2.04701 2.61720 2.04684 2.61784 2.04699 2.03875 2.63392 2.04643 2.63317 2.04838 2.04844 2.04003 2.11613 1.91387 2.25058 1.79224 1.79622 1.95864 2.02897 2.11620 2.08258 2.01453 2.05624 1.97499 2.17007 2.01343 2.00596 1.95987 1.87813 1.89650 1.89543 1.93478 1.89739 2.09483 2.09762 2.08999 2.10670 2.12002 2.05641 2.10333 2.09223 2.08762 2.10265 2.09199 2.08849 2.08987 2.06527 2.12803 2.11242 2.06866 2.10210 2.06150 2.12395 2.09774 2.06210 2.12507 2.09601 1.92175 2.14278 2.21865 2.08035 2.09480 2.10803 2.09402 2.09058 2.09858 2.06857 2.06783 2.14678 2.09511 2.08460 2.10347 2.00065 2.12695 2.15557 -3.07942 -0.00888 1.32121 -2.87703 -0.82546 -1.73431 0.35064 2.40220 0.01016 -3.13056 3.07362 -0.06709 0.00496 -3.13175 -0.00658 3.13409 0.00086 3.13748 0.09846 2.76387 -2.63233 0.03308 -2.90684 1.30153 -0.78187 -1.74876 2.45961 0.37621 0.99707 -1.07774 3.12205 2.42611 -0.75722 1.24493 -1.93840 -1.50902 1.59084 3.05185 -0.10170 1.83322 -1.32033 -0.83399 2.29564 3.09994 -0.04376 -0.00010 3.13938 -3.10367 0.04830 -0.00370 -3.13491 -0.00937 3.13770 -3.13943 0.00765 -3.13660 0.00276 -0.00663 3.13273 0.00151 3.14021 -3.13798 0.00073 0.00590 -3.13468 3.13714 -0.00344 -3.13932 -0.00136 -0.00314 3.13482 0.00121 3.14100 -3.13811 0.00168 3.13925 0.00087 0.00050 -3.13788 3.14025 -0.00456 -0.00234 3.13604 -0.00255 3.14048 -3.14049 0.00255 0.00350 -3.13955 -3.13628 0.00386 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00012 -0.00007 -0.00004 0.00002 0.00001 -0.00007 -0.00003 0.00014 0.00009 0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00010 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00026 -0.00039 0.00001 -0.00017 0.00042 -0.00004 0.00002 0.00004 -0.00003 0.00002 0.00034 -0.00009 0.00003 -0.00017 -0.00017 0.00006 0.00002 0.00005 -0.00004 -0.00007 0.00005 0.00002 -0.00001 0.00018 -0.00017 0.00002 -0.00009 0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00041 0.00004 -0.00107 -0.00114 -0.00110 -0.00161 -0.00168 -0.00165 0.00002 -0.00009 0.00052 0.00040 -0.00010 -0.00001 -0.00007 0.00005 0.00011 0.00002 0.00028 0.00035 -0.00052 -0.00045 0.00053 0.00055 0.00069 0.00034 0.00035 0.00049 0.00098 0.00100 0.00114 0.00751 0.00855 0.00780 0.00884 0.00712 0.00816 0.00020 0.00015 0.00027 0.00022 0.00021 0.00016 0.00093 0.00059 -0.00011 -0.00045 -0.00080 -0.00094 0.00024 0.00010 -0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00008 -0.00002 -0.00022 0.00031 0.00012 -0.00023 -0.00019 -0.00009 -0.00006 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00001 0.00009 0.00004 -0.00002 0.00003 0.00017 0.00022 0.00015 0.00010 0.00011 0.00006 -0.00003 -0.00004 -0.00003 -0.00005 -0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00010 -0.00012 -0.00007 -0.00004 0.00002 0.00001 -0.00007 -0.00003 0.00014 0.00009 0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00010 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00026 -0.00039 0.00001 -0.00017 0.00042 -0.00004 0.00002 0.00004 -0.00003 0.00002 0.00034 -0.00009 0.00003 -0.00017 -0.00017 0.00006 0.00002 0.00005 -0.00004 -0.00007 0.00005 0.00002 -0.00001 0.00018 -0.00017 0.00002 -0.00009 0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00041 0.00004 -0.00107 -0.00114 -0.00110 -0.00161 -0.00168 -0.00165 0.00002 -0.00009 0.00052 0.00040 -0.00010 -0.00001 -0.00007 0.00005 0.00011 0.00002 0.00028 0.00035 -0.00052 -0.00045 0.00053 0.00055 0.00069 0.00034 0.00035 0.00049 0.00098 0.00100 0.00114 0.00751 0.00855 0.00780 0.00884 0.00712 0.00816 0.00020 0.00015 0.00027 0.00022 0.00021 0.00016 0.00093 0.00059 -0.00011 -0.00045 -0.00080 -0.00094 0.00024 0.00010 -0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00008 -0.00002 -0.00022 0.00031 0.00012 -0.00023 -0.00019 -0.00009 -0.00006 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00001 0.00009 0.00004 -0.00002 0.00003 0.00017 0.00022 0.00015 0.00010 0.00011 0.00006 -0.00003 -0.00004 -0.00003 -0.00005 -0.00000 0.00001 0.00004 0.00005 3.34051 2.57847 2.72080 2.72359 2.56828 2.74767 2.54303 2.49667 2.50384 2.57454 2.80066 2.88316 2.83243 2.81490 2.05487 2.06226 2.05699 2.64095 2.63933 2.64351 2.64197 2.63281 2.04828 2.63345 2.04839 2.62636 2.63168 2.04701 2.61721 2.04684 2.61777 2.04699 2.03875 2.63392 2.04642 2.63314 2.04837 2.04843 2.04002 2.11616 1.91386 2.25059 1.79224 1.79623 1.95837 2.02858 2.11621 2.08240 2.01495 2.05620 1.97501 2.17011 2.01340 2.00598 1.96021 1.87804 1.89652 1.89526 1.93462 1.89745 2.09485 2.09767 2.08995 2.10663 2.12008 2.05642 2.10332 2.09241 2.08746 2.10268 2.09190 2.08856 2.08985 2.06529 2.12804 2.11242 2.06863 2.10213 2.06153 2.12394 2.09771 2.06212 2.12506 2.09600 1.92176 2.14272 2.21871 2.08033 2.09482 2.10803 2.09401 2.09058 2.09860 2.06856 2.06786 2.14676 2.09513 2.08458 2.10348 2.00063 2.12694 2.15560 -3.07982 -0.00884 1.32014 -2.87816 -0.82656 -1.73592 0.34896 2.40056 0.01018 -3.13065 3.07414 -0.06669 0.00486 -3.13176 -0.00665 3.13414 0.00097 3.13750 0.09875 2.76422 -2.63285 0.03262 -2.90631 1.30208 -0.78118 -1.74843 2.45997 0.37670 0.99806 -1.07674 3.12319 2.43362 -0.74867 1.25273 -1.92956 -1.50189 1.59901 3.05205 -0.10155 1.83349 -1.32012 -0.83378 2.29580 3.10087 -0.04317 -0.00021 3.13893 -3.10447 0.04735 -0.00346 -3.13482 -0.00940 3.13764 -3.13941 0.00764 -3.13657 0.00274 -0.00666 3.13265 0.00148 3.13999 -3.13767 0.00085 0.00567 -3.13487 3.13705 -0.00350 -3.13931 -0.00135 -0.00310 3.13486 0.00124 3.14098 -3.13802 0.00172 3.13923 0.00090 0.00067 -3.13766 3.14039 -0.00446 -0.00223 3.13610 -0.00259 3.14044 -3.14052 0.00250 0.00350 -3.13954 -3.13623 0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.022464 0.005137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768619e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2025.8909238456 36 36 36 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 -0.0416550243 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.501078 0.000000 4.484360 6.407130 0.000000 4.483753 6.298064 3.734728 0.000000 3.708580 7.003187 4.373603 1.359110 0.000000 5.528413 6.368781 5.797097 2.189205 2.258733 0.000000 3.926043 5.618108 1.439837 2.474829 3.166655 4.415370 0.000000 3.047080 6.500441 1.441324 3.481145 3.682051 5.400594 1.481970 0.000000 4.586131 6.391484 2.462176 1.454023 2.451827 3.606536 1.525659 2.621008 0.000000 4.474309 4.119960 2.495729 3.011236 3.796667 4.383795 1.498819 2.572602 2.556855 0.000000 2.745041 7.879947 2.509953 3.822983 3.631525 5.729941 2.627815 1.489592 3.116998 3.920167 0.000000 4.113494 3.625779 3.677906 3.222610 3.663322 3.964717 2.509091 3.268241 3.361061 1.397478 4.447576 0.000000 5.795123 3.626264 2.985449 4.035280 5.031403 5.300437 2.510442 3.579765 3.402937 1.396703 4.998767 2.416749 0.000000 1.767726 8.355195 3.794716 4.265912 3.619541 5.800505 3.598361 2.510743 4.003454 4.673803 1.398898 4.811292 5.915620 0.000000 4.031837 8.926534 2.895842 4.428236 4.364630 6.461197 3.395759 2.519498 3.509020 4.844295 1.398089 5.595434 5.734897 2.395262 0.000000 5.224750 2.363156 4.847786 4.345246 4.822580 4.588749 3.793071 4.572346 4.590521 2.423053 5.808931 1.393250 2.797901 6.124185 6.963747 0.000000 6.638370 2.362928 4.341071 4.984165 5.937758 5.792567 3.793877 4.800448 4.622837 2.422168 6.243320 2.796849 1.393548 7.030460 7.076643 2.434576 0.000000 5.481560 5.888309 4.764711 1.345702 2.211004 1.325017 3.443233 4.634927 2.526881 3.465727 5.134496 3.432244 4.251029 5.515507 5.763433 4.193776 4.894080 0.000000 2.718143 9.709255 4.946991 5.157614 4.332753 6.562950 4.840287 3.798866 4.981012 6.004788 2.438216 6.132700 7.242000 1.389821 2.787048 7.444518 8.387867 6.406279 0.000000 4.536882 10.209238 4.287539 5.291468 4.973845 7.156820 4.687801 3.800463 4.587070 6.138143 2.429313 6.769059 7.093274 2.769323 1.392628 8.154081 8.426803 6.621347 2.414303 0.000000 6.364100 1.364475 5.075626 5.075923 5.814448 5.451662 4.253696 5.166784 5.071816 2.755486 6.546771 2.382831 2.383814 7.082684 7.570139 1.384961 1.385304 4.837122 8.439793 8.855989 0.000000 4.018459 10.559991 5.140356 5.610583 4.958258 7.201349 5.283634 4.299182 5.222718 6.630574 2.809658 6.997326 7.751532 2.400861 2.412523 8.363256 9.007905 6.908894 1.393810 1.393413 9.240237 0.000000 4.482189 6.995823 5.531723 2.093191 1.321175 1.362402 4.209334 4.857091 3.490243 4.482476 4.903349 4.032388 5.644433 4.734705 5.679041 4.911812 6.313819 2.102094 5.368109 6.221167 5.967935 6.079911 0.000000 2.842170 6.164649 2.119566 4.234756 4.340033 5.932733 2.181535 1.087386 3.542924 2.701523 2.183335 3.141690 3.648145 2.813000 3.335303 4.292416 4.676492 5.265281 4.155528 4.524818 4.906971 4.852539 5.388040 0.000000 5.638404 6.298088 2.821524 2.065239 3.310768 3.923179 2.140264 3.419450 1.091311 2.813036 4.055180 3.792791 3.220305 5.053025 4.259271 4.828051 4.391220 2.655178 6.011948 5.354677 5.038451 6.136660 4.142339 4.293966 0.000000 4.613123 7.445082 2.632006 2.076513 2.659846 4.210600 2.166779 2.726822 1.088516 3.486672 2.708890 4.289320 4.332074 3.640356 2.735610 5.586034 5.620295 3.281325 4.394624 3.669700 6.110202 4.400987 3.850179 3.784778 1.771452 0.000000 3.253772 4.504946 3.955986 2.999374 3.028145 3.610883 2.711514 3.173989 3.405301 2.153332 4.064638 1.083904 3.398873 4.140737 5.311375 2.146718 3.880747 3.359768 5.394210 6.342736 3.368446 6.376932 3.366878 3.066000 4.085835 4.181564 0.000000 6.338798 4.505632 2.728667 4.415371 5.506539 5.920954 2.713944 3.722357 3.480275 2.152552 5.075878 3.398969 1.083977 6.179310 5.568892 3.881863 2.147577 4.742652 7.446462 6.943393 3.369701 7.773214 6.251152 3.936271 3.094817 4.260645 4.294092 0.000000 4.883262 8.835720 2.506643 4.590130 4.831205 6.738475 3.325091 2.711795 3.410511 4.764206 2.138804 5.742178 5.422149 3.374529 1.083230 7.063383 6.803442 5.860827 3.870244 2.154398 7.481594 3.397197 6.145545 3.586637 3.914248 2.660612 5.655790 5.063118 0.000000 5.415963 2.594496 5.786973 4.926580 5.186661 4.764910 4.674963 5.331195 5.396228 3.414197 6.449546 2.167950 3.880800 6.556325 7.683215 1.083144 3.406831 4.663120 7.820174 8.793344 2.144787 8.852994 5.056013 4.976485 5.714300 6.359322 2.497971 4.964752 7.892242 0.000000 7.671566 2.592329 5.030407 5.897429 6.930974 6.687050 4.677244 5.673912 5.446171 3.413842 7.129109 3.879783 2.168948 7.998730 7.863863 3.406151 1.083221 5.741354 9.351879 9.236042 2.144116 9.904850 7.299323 5.552631 5.058079 6.413876 4.963666 2.500199 7.480858 4.284483 0.000000 6.333502 5.536010 4.938301 2.132281 3.237312 2.155216 3.723167 5.092064 2.853320 3.526188 5.772290 3.678334 3.956360 6.329711 6.319731 4.224732 4.473983 1.078863 7.284573 7.275069 4.565754 7.711507 3.160585 5.710592 2.557628 3.709925 3.904370 4.364114 6.245418 4.795246 5.179545 0.000000 2.838732 10.192027 5.902874 5.780420 4.771965 6.902582 5.670012 4.657535 5.811959 6.708607 3.413475 6.640138 8.005313 2.147195 3.869903 7.880754 9.068371 6.938799 1.082922 3.400608 8.978776 2.158778 5.618320 4.874428 6.873389 5.296425 5.786881 8.306742 4.953068 8.121320 10.069658 7.887862 0.000000 5.620832 11.036519 4.906217 6.000581 5.786326 7.892199 5.445205 4.666202 5.211403 6.928561 3.406799 7.670402 7.773235 3.853259 2.148004 9.053475 9.141227 7.298433 3.398052 1.083954 9.674944 2.153578 7.019559 5.433978 5.835024 4.208663 7.309006 7.499326 2.479857 9.741778 9.886326 7.881677 4.300058 0.000000 4.863570 11.608749 6.198686 6.494910 5.759177 7.960676 6.343624 5.383124 6.186313 7.694574 3.893626 8.025603 8.823131 3.381922 3.398301 9.385668 10.080708 7.756767 2.145438 2.156559 10.294605 1.083985 6.791312 5.916721 7.076003 5.313700 7.359408 8.833449 4.298612 9.835142 10.980319 8.587914 2.480823 2.489812 0.000000 4.577803 7.678807 6.390108 3.134359 2.101622 2.155295 5.101788 5.554173 4.477043 5.372753 5.433988 4.760862 6.589808 4.994607 6.242062 5.561833 7.202173 3.144202 5.444465 6.613763 6.724863 6.249839 1.079536 5.998430 5.192168 4.724733 3.946266 7.244537 6.838916 5.528663 8.211755 4.174401 5.486843 7.437051 6.848089 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023458 0.1635695 0.1507444 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= 592 RedAO= T EigKep= 1.25D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.70D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871482626 -1455.45871483 1 1.450329254113e+03 -7.466492064323e+03 2.534858269556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 2.90D+02 4.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 5.66D+01 1.21D+00. 108 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 4.21D-01 5.17D-02. 108 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 2.00D-03 3.02D-03. 108 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 5.39D-06 1.51D-04. 107 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 1.03D-08 7.10D-06. 49 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 1.53D-11 2.27D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 2.14D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 699 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.620 9.269 250.184 -9.769 53.965 295.815 405.284 10.544 287.476 -11.326 71.893 356.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119929S Sun Jul 11 12:54:51 2021 1.07309288e+00 -6.66831291e-01 -1.25793039e+00 3.69619756e+02 9.26858576e+00 2.50184116e+02 -9.76864167e+00 5.39651340e+01 2.95814835e+02 -7.2256 0.0012 0.0016 0.0018 3.9758 17.9877 18.8352 36.2450 38.9058 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 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2955 36.0995 38.8844 40.2278 49.9309 57.2289 82.2389 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF3 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 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 615 A 592 A 592 949 615 85 85 2025.8909238456 36 36 36 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 -0.0416550243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.501078 0.000000 4.484360 6.407130 0.000000 4.483753 6.298064 3.734728 0.000000 3.708580 7.003187 4.373603 1.359110 0.000000 5.528413 6.368781 5.797097 2.189205 2.258733 0.000000 3.926043 5.618108 1.439837 2.474829 3.166655 4.415370 0.000000 3.047080 6.500441 1.441324 3.481145 3.682051 5.400594 1.481970 0.000000 4.586131 6.391484 2.462176 1.454023 2.451827 3.606536 1.525659 2.621008 0.000000 4.474309 4.119960 2.495729 3.011236 3.796667 4.383795 1.498819 2.572602 2.556855 0.000000 2.745041 7.879947 2.509953 3.822983 3.631525 5.729941 2.627815 1.489592 3.116998 3.920167 0.000000 4.113494 3.625779 3.677906 3.222610 3.663322 3.964717 2.509091 3.268241 3.361061 1.397478 4.447576 0.000000 5.795123 3.626264 2.985449 4.035280 5.031403 5.300437 2.510442 3.579765 3.402937 1.396703 4.998767 2.416749 0.000000 1.767726 8.355195 3.794716 4.265912 3.619541 5.800505 3.598361 2.510743 4.003454 4.673803 1.398898 4.811292 5.915620 0.000000 4.031837 8.926534 2.895842 4.428236 4.364630 6.461197 3.395759 2.519498 3.509020 4.844295 1.398089 5.595434 5.734897 2.395262 0.000000 5.224750 2.363156 4.847786 4.345246 4.822580 4.588749 3.793071 4.572346 4.590521 2.423053 5.808931 1.393250 2.797901 6.124185 6.963747 0.000000 6.638370 2.362928 4.341071 4.984165 5.937758 5.792567 3.793877 4.800448 4.622837 2.422168 6.243320 2.796849 1.393548 7.030460 7.076643 2.434576 0.000000 5.481560 5.888309 4.764711 1.345702 2.211004 1.325017 3.443233 4.634927 2.526881 3.465727 5.134496 3.432244 4.251029 5.515507 5.763433 4.193776 4.894080 0.000000 2.718143 9.709255 4.946991 5.157614 4.332753 6.562950 4.840287 3.798866 4.981012 6.004788 2.438216 6.132700 7.242000 1.389821 2.787048 7.444518 8.387867 6.406279 0.000000 4.536882 10.209238 4.287539 5.291468 4.973845 7.156820 4.687801 3.800463 4.587070 6.138143 2.429313 6.769059 7.093274 2.769323 1.392628 8.154081 8.426803 6.621347 2.414303 0.000000 6.364100 1.364475 5.075626 5.075923 5.814448 5.451662 4.253696 5.166784 5.071816 2.755486 6.546771 2.382831 2.383814 7.082684 7.570139 1.384961 1.385304 4.837122 8.439793 8.855989 0.000000 4.018459 10.559991 5.140356 5.610583 4.958258 7.201349 5.283634 4.299182 5.222718 6.630574 2.809658 6.997326 7.751532 2.400861 2.412523 8.363256 9.007905 6.908894 1.393810 1.393413 9.240237 0.000000 4.482189 6.995823 5.531723 2.093191 1.321175 1.362402 4.209334 4.857091 3.490243 4.482476 4.903349 4.032388 5.644433 4.734705 5.679041 4.911812 6.313819 2.102094 5.368109 6.221167 5.967935 6.079911 0.000000 2.842170 6.164649 2.119566 4.234756 4.340033 5.932733 2.181535 1.087386 3.542924 2.701523 2.183335 3.141690 3.648145 2.813000 3.335303 4.292416 4.676492 5.265281 4.155528 4.524818 4.906971 4.852539 5.388040 0.000000 5.638404 6.298088 2.821524 2.065239 3.310768 3.923179 2.140264 3.419450 1.091311 2.813036 4.055180 3.792791 3.220305 5.053025 4.259271 4.828051 4.391220 2.655178 6.011948 5.354677 5.038451 6.136660 4.142339 4.293966 0.000000 4.613123 7.445082 2.632006 2.076513 2.659846 4.210600 2.166779 2.726822 1.088516 3.486672 2.708890 4.289320 4.332074 3.640356 2.735610 5.586034 5.620295 3.281325 4.394624 3.669700 6.110202 4.400987 3.850179 3.784778 1.771452 0.000000 3.253772 4.504946 3.955986 2.999374 3.028145 3.610883 2.711514 3.173989 3.405301 2.153332 4.064638 1.083904 3.398873 4.140737 5.311375 2.146718 3.880747 3.359768 5.394210 6.342736 3.368446 6.376932 3.366878 3.066000 4.085835 4.181564 0.000000 6.338798 4.505632 2.728667 4.415371 5.506539 5.920954 2.713944 3.722357 3.480275 2.152552 5.075878 3.398969 1.083977 6.179310 5.568892 3.881863 2.147577 4.742652 7.446462 6.943393 3.369701 7.773214 6.251152 3.936271 3.094817 4.260645 4.294092 0.000000 4.883262 8.835720 2.506643 4.590130 4.831205 6.738475 3.325091 2.711795 3.410511 4.764206 2.138804 5.742178 5.422149 3.374529 1.083230 7.063383 6.803442 5.860827 3.870244 2.154398 7.481594 3.397197 6.145545 3.586637 3.914248 2.660612 5.655790 5.063118 0.000000 5.415963 2.594496 5.786973 4.926580 5.186661 4.764910 4.674963 5.331195 5.396228 3.414197 6.449546 2.167950 3.880800 6.556325 7.683215 1.083144 3.406831 4.663120 7.820174 8.793344 2.144787 8.852994 5.056013 4.976485 5.714300 6.359322 2.497971 4.964752 7.892242 0.000000 7.671566 2.592329 5.030407 5.897429 6.930974 6.687050 4.677244 5.673912 5.446171 3.413842 7.129109 3.879783 2.168948 7.998730 7.863863 3.406151 1.083221 5.741354 9.351879 9.236042 2.144116 9.904850 7.299323 5.552631 5.058079 6.413876 4.963666 2.500199 7.480858 4.284483 0.000000 6.333502 5.536010 4.938301 2.132281 3.237312 2.155216 3.723167 5.092064 2.853320 3.526188 5.772290 3.678334 3.956360 6.329711 6.319731 4.224732 4.473983 1.078863 7.284573 7.275069 4.565754 7.711507 3.160585 5.710592 2.557628 3.709925 3.904370 4.364114 6.245418 4.795246 5.179545 0.000000 2.838732 10.192027 5.902874 5.780420 4.771965 6.902582 5.670012 4.657535 5.811959 6.708607 3.413475 6.640138 8.005313 2.147195 3.869903 7.880754 9.068371 6.938799 1.082922 3.400608 8.978776 2.158778 5.618320 4.874428 6.873389 5.296425 5.786881 8.306742 4.953068 8.121320 10.069658 7.887862 0.000000 5.620832 11.036519 4.906217 6.000581 5.786326 7.892199 5.445205 4.666202 5.211403 6.928561 3.406799 7.670402 7.773235 3.853259 2.148004 9.053475 9.141227 7.298433 3.398052 1.083954 9.674944 2.153578 7.019559 5.433978 5.835024 4.208663 7.309006 7.499326 2.479857 9.741778 9.886326 7.881677 4.300058 0.000000 4.863570 11.608749 6.198686 6.494910 5.759177 7.960676 6.343624 5.383124 6.186313 7.694574 3.893626 8.025603 8.823131 3.381922 3.398301 9.385668 10.080708 7.756767 2.145438 2.156559 10.294605 1.083985 6.791312 5.916721 7.076003 5.313700 7.359408 8.833449 4.298612 9.835142 10.980319 8.587914 2.480823 2.489812 0.000000 4.577803 7.678807 6.390108 3.134359 2.101622 2.155295 5.101788 5.554173 4.477043 5.372753 5.433988 4.760862 6.589808 4.994607 6.242062 5.561833 7.202173 3.144202 5.444465 6.613763 6.724863 6.249839 1.079536 5.998430 5.192168 4.724733 3.946266 7.244537 6.838916 5.528663 8.211755 4.174401 5.486843 7.437051 6.848089 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023458 0.1635695 0.1507444 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= 592 RedAO= T EigKep= 1.25D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.70D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871482651 -1455.45871483 1 1.450329253906e+03 -7.466492063480e+03 2.534858268918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT1170.100S Sun Jul 11 12:56:10 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Wavefunction epoxiconazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4587148 RMSD=4.920e-09 Dipole=-0.9288992,1.2415074,-0.8799928 Quadrupole=3.6774259,-10.1057754,6.4283496,0.5873018,-3.6700651,-7.8244173 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5544015268 -0.1594593411 2.6004989037 0 5.5907366971 -0.907474653 0.4432669985 0 0.1763715413 2.3172449614 -0.7130866873 0 -0.363609901 -1.2762024726 -1.5754970237 0 -1.2578665239 -1.8144976235 -0.7050235892 0 0.0883941409 -3.4181113802 -1.5523027396 0 0.3823103558 0.8936915517 -0.6481676126 0 -0.4077966181 1.5966220238 0.3900295458 0 -0.2987694005 0.1590956036 -1.7988774134 0 1.7743551227 0.4391069954 -0.3287568653 0 -1.8938084224 1.5569474654 0.485316067 0 1.9767745941 -0.6330359073 0.5444451108 0 2.870729091 1.0515982501 -0.9399829713 0 -2.5262961968 0.7876859552 1.4677176777 0 -2.7010248932 2.2923982309 -0.3877048004 0 3.2638150811 -1.0958244366 0.8099627345 0 4.1649640997 0.6040444651 -0.6818598888 0 0.4330358713 -2.2450351014 -2.0629725966 0 -3.9103910205 0.7357607476 1.5825609394 0 -4.0894320806 2.2532255695 -0.2866913656 0 4.3264799879 -0.4627612484 0.1869924001 0 -4.6942345902 1.4733665297 0.6969919407 0 -0.9488424942 -3.0988059403 -0.7286994954 0 0.1076124093 1.7660425992 1.3323979073 0 0.2796752813 0.3257449324 -2.7091464749 0 -1.3090841737 0.5334834567 -1.9536806519 0 1.1275845299 -1.1085642262 1.0215171574 0 2.7163238682 1.8873592221 -1.6127900883 0 -2.2229097128 2.8986171352 -1.1475021468 0 3.4427962736 -1.9243340824 1.4843050044 0 5.0304277452 1.0676973314 -1.1394262465 0 1.2271395388 -2.0492238787 -2.7665363586 0 -4.3678046687 0.1249016963 2.350899151 0 -4.6957887032 2.8320002705 -0.9739385229 0 -5.7741720352 1.4349443329 0.7823328241 0 -1.4879641509 -3.8256504175 -0.1401052201 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF3 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 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 615 A 592 A 592 949 615 85 85 2025.8909238456 36 36 36 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 -0.0416550243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.501078 0.000000 4.484360 6.407130 0.000000 4.483753 6.298064 3.734728 0.000000 3.708580 7.003187 4.373603 1.359110 0.000000 5.528413 6.368781 5.797097 2.189205 2.258733 0.000000 3.926043 5.618108 1.439837 2.474829 3.166655 4.415370 0.000000 3.047080 6.500441 1.441324 3.481145 3.682051 5.400594 1.481970 0.000000 4.586131 6.391484 2.462176 1.454023 2.451827 3.606536 1.525659 2.621008 0.000000 4.474309 4.119960 2.495729 3.011236 3.796667 4.383795 1.498819 2.572602 2.556855 0.000000 2.745041 7.879947 2.509953 3.822983 3.631525 5.729941 2.627815 1.489592 3.116998 3.920167 0.000000 4.113494 3.625779 3.677906 3.222610 3.663322 3.964717 2.509091 3.268241 3.361061 1.397478 4.447576 0.000000 5.795123 3.626264 2.985449 4.035280 5.031403 5.300437 2.510442 3.579765 3.402937 1.396703 4.998767 2.416749 0.000000 1.767726 8.355195 3.794716 4.265912 3.619541 5.800505 3.598361 2.510743 4.003454 4.673803 1.398898 4.811292 5.915620 0.000000 4.031837 8.926534 2.895842 4.428236 4.364630 6.461197 3.395759 2.519498 3.509020 4.844295 1.398089 5.595434 5.734897 2.395262 0.000000 5.224750 2.363156 4.847786 4.345246 4.822580 4.588749 3.793071 4.572346 4.590521 2.423053 5.808931 1.393250 2.797901 6.124185 6.963747 0.000000 6.638370 2.362928 4.341071 4.984165 5.937758 5.792567 3.793877 4.800448 4.622837 2.422168 6.243320 2.796849 1.393548 7.030460 7.076643 2.434576 0.000000 5.481560 5.888309 4.764711 1.345702 2.211004 1.325017 3.443233 4.634927 2.526881 3.465727 5.134496 3.432244 4.251029 5.515507 5.763433 4.193776 4.894080 0.000000 2.718143 9.709255 4.946991 5.157614 4.332753 6.562950 4.840287 3.798866 4.981012 6.004788 2.438216 6.132700 7.242000 1.389821 2.787048 7.444518 8.387867 6.406279 0.000000 4.536882 10.209238 4.287539 5.291468 4.973845 7.156820 4.687801 3.800463 4.587070 6.138143 2.429313 6.769059 7.093274 2.769323 1.392628 8.154081 8.426803 6.621347 2.414303 0.000000 6.364100 1.364475 5.075626 5.075923 5.814448 5.451662 4.253696 5.166784 5.071816 2.755486 6.546771 2.382831 2.383814 7.082684 7.570139 1.384961 1.385304 4.837122 8.439793 8.855989 0.000000 4.018459 10.559991 5.140356 5.610583 4.958258 7.201349 5.283634 4.299182 5.222718 6.630574 2.809658 6.997326 7.751532 2.400861 2.412523 8.363256 9.007905 6.908894 1.393810 1.393413 9.240237 0.000000 4.482189 6.995823 5.531723 2.093191 1.321175 1.362402 4.209334 4.857091 3.490243 4.482476 4.903349 4.032388 5.644433 4.734705 5.679041 4.911812 6.313819 2.102094 5.368109 6.221167 5.967935 6.079911 0.000000 2.842170 6.164649 2.119566 4.234756 4.340033 5.932733 2.181535 1.087386 3.542924 2.701523 2.183335 3.141690 3.648145 2.813000 3.335303 4.292416 4.676492 5.265281 4.155528 4.524818 4.906971 4.852539 5.388040 0.000000 5.638404 6.298088 2.821524 2.065239 3.310768 3.923179 2.140264 3.419450 1.091311 2.813036 4.055180 3.792791 3.220305 5.053025 4.259271 4.828051 4.391220 2.655178 6.011948 5.354677 5.038451 6.136660 4.142339 4.293966 0.000000 4.613123 7.445082 2.632006 2.076513 2.659846 4.210600 2.166779 2.726822 1.088516 3.486672 2.708890 4.289320 4.332074 3.640356 2.735610 5.586034 5.620295 3.281325 4.394624 3.669700 6.110202 4.400987 3.850179 3.784778 1.771452 0.000000 3.253772 4.504946 3.955986 2.999374 3.028145 3.610883 2.711514 3.173989 3.405301 2.153332 4.064638 1.083904 3.398873 4.140737 5.311375 2.146718 3.880747 3.359768 5.394210 6.342736 3.368446 6.376932 3.366878 3.066000 4.085835 4.181564 0.000000 6.338798 4.505632 2.728667 4.415371 5.506539 5.920954 2.713944 3.722357 3.480275 2.152552 5.075878 3.398969 1.083977 6.179310 5.568892 3.881863 2.147577 4.742652 7.446462 6.943393 3.369701 7.773214 6.251152 3.936271 3.094817 4.260645 4.294092 0.000000 4.883262 8.835720 2.506643 4.590130 4.831205 6.738475 3.325091 2.711795 3.410511 4.764206 2.138804 5.742178 5.422149 3.374529 1.083230 7.063383 6.803442 5.860827 3.870244 2.154398 7.481594 3.397197 6.145545 3.586637 3.914248 2.660612 5.655790 5.063118 0.000000 5.415963 2.594496 5.786973 4.926580 5.186661 4.764910 4.674963 5.331195 5.396228 3.414197 6.449546 2.167950 3.880800 6.556325 7.683215 1.083144 3.406831 4.663120 7.820174 8.793344 2.144787 8.852994 5.056013 4.976485 5.714300 6.359322 2.497971 4.964752 7.892242 0.000000 7.671566 2.592329 5.030407 5.897429 6.930974 6.687050 4.677244 5.673912 5.446171 3.413842 7.129109 3.879783 2.168948 7.998730 7.863863 3.406151 1.083221 5.741354 9.351879 9.236042 2.144116 9.904850 7.299323 5.552631 5.058079 6.413876 4.963666 2.500199 7.480858 4.284483 0.000000 6.333502 5.536010 4.938301 2.132281 3.237312 2.155216 3.723167 5.092064 2.853320 3.526188 5.772290 3.678334 3.956360 6.329711 6.319731 4.224732 4.473983 1.078863 7.284573 7.275069 4.565754 7.711507 3.160585 5.710592 2.557628 3.709925 3.904370 4.364114 6.245418 4.795246 5.179545 0.000000 2.838732 10.192027 5.902874 5.780420 4.771965 6.902582 5.670012 4.657535 5.811959 6.708607 3.413475 6.640138 8.005313 2.147195 3.869903 7.880754 9.068371 6.938799 1.082922 3.400608 8.978776 2.158778 5.618320 4.874428 6.873389 5.296425 5.786881 8.306742 4.953068 8.121320 10.069658 7.887862 0.000000 5.620832 11.036519 4.906217 6.000581 5.786326 7.892199 5.445205 4.666202 5.211403 6.928561 3.406799 7.670402 7.773235 3.853259 2.148004 9.053475 9.141227 7.298433 3.398052 1.083954 9.674944 2.153578 7.019559 5.433978 5.835024 4.208663 7.309006 7.499326 2.479857 9.741778 9.886326 7.881677 4.300058 0.000000 4.863570 11.608749 6.198686 6.494910 5.759177 7.960676 6.343624 5.383124 6.186313 7.694574 3.893626 8.025603 8.823131 3.381922 3.398301 9.385668 10.080708 7.756767 2.145438 2.156559 10.294605 1.083985 6.791312 5.916721 7.076003 5.313700 7.359408 8.833449 4.298612 9.835142 10.980319 8.587914 2.480823 2.489812 0.000000 4.577803 7.678807 6.390108 3.134359 2.101622 2.155295 5.101788 5.554173 4.477043 5.372753 5.433988 4.760862 6.589808 4.994607 6.242062 5.561833 7.202173 3.144202 5.444465 6.613763 6.724863 6.249839 1.079536 5.998430 5.192168 4.724733 3.946266 7.244537 6.838916 5.528663 8.211755 4.174401 5.486843 7.437051 6.848089 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023458 0.1635695 0.1507444 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= 592 RedAO= T EigKep= 1.25D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.70D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871482651 -1455.45871483 1 1.450329253906e+03 -7.466492063480e+03 2.534858268918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0833 243.91 0.0068 0.000 83 86 -0.21072 83 88 0.22688 84 86 -0.30345 84 87 0.11889 85 86 0.28323 85 88 0.41672 -1455.27190813 2 Singlet-A 5.2284 237.13 0.0081 0.000 82 86 -0.13362 82 89 -0.30422 83 87 -0.15713 84 86 0.22893 84 87 0.31704 85 86 0.26820 85 87 0.32721 3 Singlet-A 5.4761 226.41 0.1604 0.000 83 86 0.10909 84 86 0.14695 84 87 -0.19093 84 88 0.14873 85 86 0.52586 85 87 -0.24297 85 88 -0.20932 4 Singlet-A 5.6121 220.92 0.0035 0.000 83 86 0.13527 83 87 0.10889 84 86 -0.30503 84 87 -0.26069 85 86 0.14202 85 87 0.51576 5 Singlet-A 5.6918 217.83 0.0137 0.000 83 86 0.16039 83 87 -0.12851 84 86 -0.34462 84 87 0.23302 85 87 -0.12578 85 88 -0.26289 85 89 0.41878 6 Singlet-A 5.7468 215.74 0.0740 0.000 82 87 0.10842 83 86 -0.21687 83 88 -0.17522 84 86 0.16862 84 87 -0.22202 84 88 -0.24011 85 88 0.15065 85 89 0.46550 7 Singlet-A 5.7891 214.17 0.0079 0.000 83 86 0.17339 83 88 -0.18902 84 88 0.52936 85 88 0.26693 85 89 0.20708 85 90 -0.15027 8 Singlet-A 5.9110 209.75 0.0168 0.000 82 86 0.20254 82 87 0.16293 83 86 -0.18547 83 87 -0.29036 84 87 -0.16883 84 88 0.16748 84 89 0.35463 85 90 0.28627 85 91 0.12524 9 Singlet-A 5.9186 209.48 0.0218 0.000 82 87 -0.13302 83 86 -0.14181 84 88 0.16195 84 89 -0.38443 85 90 0.50641 10 Singlet-A 5.9373 208.82 0.0453 0.000 82 86 0.16550 82 87 0.12072 83 86 0.26290 83 87 0.39046 84 86 0.16432 84 87 0.16235 84 89 0.26681 85 90 0.27273 PT56732.300S Sun Jul 11 13:55:26 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Electronic spectrum epoxiconazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4587148 RMSD=4.543e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5544015268 -0.1594593411 2.6004989037 0 5.5907366971 -0.907474653 0.4432669985 0 0.1763715413 2.3172449614 -0.7130866873 0 -0.363609901 -1.2762024726 -1.5754970237 0 -1.2578665239 -1.8144976235 -0.7050235892 0 0.0883941409 -3.4181113802 -1.5523027396 0 0.3823103558 0.8936915517 -0.6481676126 0 -0.4077966181 1.5966220238 0.3900295458 0 -0.2987694005 0.1590956036 -1.7988774134 0 1.7743551227 0.4391069954 -0.3287568653 0 -1.8938084224 1.5569474654 0.485316067 0 1.9767745941 -0.6330359073 0.5444451108 0 2.870729091 1.0515982501 -0.9399829713 0 -2.5262961968 0.7876859552 1.4677176777 0 -2.7010248932 2.2923982309 -0.3877048004 0 3.2638150811 -1.0958244366 0.8099627345 0 4.1649640997 0.6040444651 -0.6818598888 0 0.4330358713 -2.2450351014 -2.0629725966 0 -3.9103910205 0.7357607476 1.5825609394 0 -4.0894320806 2.2532255695 -0.2866913656 0 4.3264799879 -0.4627612484 0.1869924001 0 -4.6942345902 1.4733665297 0.6969919407 0 -0.9488424942 -3.0988059403 -0.7286994954 0 0.1076124093 1.7660425992 1.3323979073 0 0.2796752813 0.3257449324 -2.7091464749 0 -1.3090841737 0.5334834567 -1.9536806519 0 1.1275845299 -1.1085642262 1.0215171574 0 2.7163238682 1.8873592221 -1.6127900883 0 -2.2229097128 2.8986171352 -1.1475021468 0 3.4427962736 -1.9243340824 1.4843050044 0 5.0304277452 1.0676973314 -1.1394262465 0 1.2271395388 -2.0492238787 -2.7665363586 0 -4.3678046687 0.1249016963 2.350899151 0 -4.6957887032 2.8320002705 -0.9739385229 0 -5.7741720352 1.4349443329 0.7823328241 0 -1.4879641509 -3.8256504175 -0.1401052201 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF3 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 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 1160 A 1022 A 1022 1494 1160 85 85 2025.8909238456 36 36 36 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 -0.0416550243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.501078 0.000000 4.484360 6.407130 0.000000 4.483753 6.298064 3.734728 0.000000 3.708580 7.003187 4.373603 1.359110 0.000000 5.528413 6.368781 5.797097 2.189205 2.258733 0.000000 3.926043 5.618108 1.439837 2.474829 3.166655 4.415370 0.000000 3.047080 6.500441 1.441324 3.481145 3.682051 5.400594 1.481970 0.000000 4.586131 6.391484 2.462176 1.454023 2.451827 3.606536 1.525659 2.621008 0.000000 4.474309 4.119960 2.495729 3.011236 3.796667 4.383795 1.498819 2.572602 2.556855 0.000000 2.745041 7.879947 2.509953 3.822983 3.631525 5.729941 2.627815 1.489592 3.116998 3.920167 0.000000 4.113494 3.625779 3.677906 3.222610 3.663322 3.964717 2.509091 3.268241 3.361061 1.397478 4.447576 0.000000 5.795123 3.626264 2.985449 4.035280 5.031403 5.300437 2.510442 3.579765 3.402937 1.396703 4.998767 2.416749 0.000000 1.767726 8.355195 3.794716 4.265912 3.619541 5.800505 3.598361 2.510743 4.003454 4.673803 1.398898 4.811292 5.915620 0.000000 4.031837 8.926534 2.895842 4.428236 4.364630 6.461197 3.395759 2.519498 3.509020 4.844295 1.398089 5.595434 5.734897 2.395262 0.000000 5.224750 2.363156 4.847786 4.345246 4.822580 4.588749 3.793071 4.572346 4.590521 2.423053 5.808931 1.393250 2.797901 6.124185 6.963747 0.000000 6.638370 2.362928 4.341071 4.984165 5.937758 5.792567 3.793877 4.800448 4.622837 2.422168 6.243320 2.796849 1.393548 7.030460 7.076643 2.434576 0.000000 5.481560 5.888309 4.764711 1.345702 2.211004 1.325017 3.443233 4.634927 2.526881 3.465727 5.134496 3.432244 4.251029 5.515507 5.763433 4.193776 4.894080 0.000000 2.718143 9.709255 4.946991 5.157614 4.332753 6.562950 4.840287 3.798866 4.981012 6.004788 2.438216 6.132700 7.242000 1.389821 2.787048 7.444518 8.387867 6.406279 0.000000 4.536882 10.209238 4.287539 5.291468 4.973845 7.156820 4.687801 3.800463 4.587070 6.138143 2.429313 6.769059 7.093274 2.769323 1.392628 8.154081 8.426803 6.621347 2.414303 0.000000 6.364100 1.364475 5.075626 5.075923 5.814448 5.451662 4.253696 5.166784 5.071816 2.755486 6.546771 2.382831 2.383814 7.082684 7.570139 1.384961 1.385304 4.837122 8.439793 8.855989 0.000000 4.018459 10.559991 5.140356 5.610583 4.958258 7.201349 5.283634 4.299182 5.222718 6.630574 2.809658 6.997326 7.751532 2.400861 2.412523 8.363256 9.007905 6.908894 1.393810 1.393413 9.240237 0.000000 4.482189 6.995823 5.531723 2.093191 1.321175 1.362402 4.209334 4.857091 3.490243 4.482476 4.903349 4.032388 5.644433 4.734705 5.679041 4.911812 6.313819 2.102094 5.368109 6.221167 5.967935 6.079911 0.000000 2.842170 6.164649 2.119566 4.234756 4.340033 5.932733 2.181535 1.087386 3.542924 2.701523 2.183335 3.141690 3.648145 2.813000 3.335303 4.292416 4.676492 5.265281 4.155528 4.524818 4.906971 4.852539 5.388040 0.000000 5.638404 6.298088 2.821524 2.065239 3.310768 3.923179 2.140264 3.419450 1.091311 2.813036 4.055180 3.792791 3.220305 5.053025 4.259271 4.828051 4.391220 2.655178 6.011948 5.354677 5.038451 6.136660 4.142339 4.293966 0.000000 4.613123 7.445082 2.632006 2.076513 2.659846 4.210600 2.166779 2.726822 1.088516 3.486672 2.708890 4.289320 4.332074 3.640356 2.735610 5.586034 5.620295 3.281325 4.394624 3.669700 6.110202 4.400987 3.850179 3.784778 1.771452 0.000000 3.253772 4.504946 3.955986 2.999374 3.028145 3.610883 2.711514 3.173989 3.405301 2.153332 4.064638 1.083904 3.398873 4.140737 5.311375 2.146718 3.880747 3.359768 5.394210 6.342736 3.368446 6.376932 3.366878 3.066000 4.085835 4.181564 0.000000 6.338798 4.505632 2.728667 4.415371 5.506539 5.920954 2.713944 3.722357 3.480275 2.152552 5.075878 3.398969 1.083977 6.179310 5.568892 3.881863 2.147577 4.742652 7.446462 6.943393 3.369701 7.773214 6.251152 3.936271 3.094817 4.260645 4.294092 0.000000 4.883262 8.835720 2.506643 4.590130 4.831205 6.738475 3.325091 2.711795 3.410511 4.764206 2.138804 5.742178 5.422149 3.374529 1.083230 7.063383 6.803442 5.860827 3.870244 2.154398 7.481594 3.397197 6.145545 3.586637 3.914248 2.660612 5.655790 5.063118 0.000000 5.415963 2.594496 5.786973 4.926580 5.186661 4.764910 4.674963 5.331195 5.396228 3.414197 6.449546 2.167950 3.880800 6.556325 7.683215 1.083144 3.406831 4.663120 7.820174 8.793344 2.144787 8.852994 5.056013 4.976485 5.714300 6.359322 2.497971 4.964752 7.892242 0.000000 7.671566 2.592329 5.030407 5.897429 6.930974 6.687050 4.677244 5.673912 5.446171 3.413842 7.129109 3.879783 2.168948 7.998730 7.863863 3.406151 1.083221 5.741354 9.351879 9.236042 2.144116 9.904850 7.299323 5.552631 5.058079 6.413876 4.963666 2.500199 7.480858 4.284483 0.000000 6.333502 5.536010 4.938301 2.132281 3.237312 2.155216 3.723167 5.092064 2.853320 3.526188 5.772290 3.678334 3.956360 6.329711 6.319731 4.224732 4.473983 1.078863 7.284573 7.275069 4.565754 7.711507 3.160585 5.710592 2.557628 3.709925 3.904370 4.364114 6.245418 4.795246 5.179545 0.000000 2.838732 10.192027 5.902874 5.780420 4.771965 6.902582 5.670012 4.657535 5.811959 6.708607 3.413475 6.640138 8.005313 2.147195 3.869903 7.880754 9.068371 6.938799 1.082922 3.400608 8.978776 2.158778 5.618320 4.874428 6.873389 5.296425 5.786881 8.306742 4.953068 8.121320 10.069658 7.887862 0.000000 5.620832 11.036519 4.906217 6.000581 5.786326 7.892199 5.445205 4.666202 5.211403 6.928561 3.406799 7.670402 7.773235 3.853259 2.148004 9.053475 9.141227 7.298433 3.398052 1.083954 9.674944 2.153578 7.019559 5.433978 5.835024 4.208663 7.309006 7.499326 2.479857 9.741778 9.886326 7.881677 4.300058 0.000000 4.863570 11.608749 6.198686 6.494910 5.759177 7.960676 6.343624 5.383124 6.186313 7.694574 3.893626 8.025603 8.823131 3.381922 3.398301 9.385668 10.080708 7.756767 2.145438 2.156559 10.294605 1.083985 6.791312 5.916721 7.076003 5.313700 7.359408 8.833449 4.298612 9.835142 10.980319 8.587914 2.480823 2.489812 0.000000 4.577803 7.678807 6.390108 3.134359 2.101622 2.155295 5.101788 5.554173 4.477043 5.372753 5.433988 4.760862 6.589808 4.994607 6.242062 5.561833 7.202173 3.144202 5.444465 6.613763 6.724863 6.249839 1.079536 5.998430 5.192168 4.724733 3.946266 7.244537 6.838916 5.528663 8.211755 4.174401 5.486843 7.437051 6.848089 0.000000 C17H13ClFN3O 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 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023458 0.1635695 0.1507444 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= 1022 RedAO= T EigKep= 1.11D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 8.54D-07 NBFU= 1017 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= 1131 1130 1131 1131 1131 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46265628377 -1455.53171860849 -0.069062324725 -1455.53167989852 0.000038709969 -1455.53210114227 -0.000421243744 -1455.53215306030 -0.000051918036 -1455.53215782662 -0.000004766320 -1455.53215827309 -0.000000446464 -1455.53215832435 -0.000000051266 -1455.53215833025 -0.000000005899 -1455.53215833079 -0.000000000538 -1455.53215833071 0.000000000086 -1455.53215833072 -0.000000000012 -1455.53215833 12 1.449964250917e+03 -7.466617520599e+03 2.535275285523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT54846.600S Sun Jul 11 14:52:54 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Single Point epoxiconazole_RS CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5321583 RMSD=3.436e-09 Dipole=-0.8793313,1.2373619,-0.8675004 Quadrupole=3.8289091,-9.9495314,6.1206224,0.4601898,-3.5674255,-7.5755342 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5544015268 -0.1594593411 2.6004989037 0 5.5907366971 -0.907474653 0.4432669985 0 0.1763715413 2.3172449614 -0.7130866873 0 -0.363609901 -1.2762024726 -1.5754970237 0 -1.2578665239 -1.8144976235 -0.7050235892 0 0.0883941409 -3.4181113802 -1.5523027396 0 0.3823103558 0.8936915517 -0.6481676126 0 -0.4077966181 1.5966220238 0.3900295458 0 -0.2987694005 0.1590956036 -1.7988774134 0 1.7743551227 0.4391069954 -0.3287568653 0 -1.8938084224 1.5569474654 0.485316067 0 1.9767745941 -0.6330359073 0.5444451108 0 2.870729091 1.0515982501 -0.9399829713 0 -2.5262961968 0.7876859552 1.4677176777 0 -2.7010248932 2.2923982309 -0.3877048004 0 3.2638150811 -1.0958244366 0.8099627345 0 4.1649640997 0.6040444651 -0.6818598888 0 0.4330358713 -2.2450351014 -2.0629725966 0 -3.9103910205 0.7357607476 1.5825609394 0 -4.0894320806 2.2532255695 -0.2866913656 0 4.3264799879 -0.4627612484 0.1869924001 0 -4.6942345902 1.4733665297 0.6969919407 0 -0.9488424942 -3.0988059403 -0.7286994954 0 0.1076124093 1.7660425992 1.3323979073 0 0.2796752813 0.3257449324 -2.7091464749 0 -1.3090841737 0.5334834567 -1.9536806519 0 1.1275845299 -1.1085642262 1.0215171574 0 2.7163238682 1.8873592221 -1.6127900883 0 -2.2229097128 2.8986171352 -1.1475021468 0 3.4427962736 -1.9243340824 1.4843050044 0 5.0304277452 1.0676973314 -1.1394262465 0 1.2271395388 -2.0492238787 -2.7665363586 0 -4.3678046687 0.1249016963 2.350899151 0 -4.6957887032 2.8320002705 -0.9739385229 0 -5.7741720352 1.4349443329 0.7823328241 0 -1.4879641509 -3.8256504175 -0.1401052201