Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF91 octanol EM64L-G16RevC.01 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639508/Gau-48200.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639508/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF91/ #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 propiconazole_RR CONF91 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 37 38 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 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 -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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7329 1.728 1.3946 1.4246 1.3993 1.4189 1.3349 1.4374 1.3359 1.3079 1.3107 1.3487 1.5375 1.5257 1.5206 1.5217 1.0927 1.0908 1.0948 1.5244 1.0939 1.0953 1.0886 1.0894 1.394 1.3913 1.5207 1.0941 1.0942 1.3871 1.3844 1.0806 1.0908 1.0918 1.0918 1.3835 1.0811 1.3832 1.081 1.0787 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5364 109.2793 122.1791 109.8587 127.7328 102.6214 102.5308 106.9146 107.8506 111.5571 111.2787 110.1459 109.073 101.252 112.4589 106.9476 114.3222 111.5698 109.8277 103.2981 108.5652 111.2108 113.6811 111.9603 108.0598 112.4725 108.6456 110.2258 109.027 109.642 106.6453 111.3944 108.2456 108.9617 110.7398 109.9031 107.4892 123.3277 119.4535 117.1868 112.2013 110.2464 109.3826 109.1617 109.5775 106.0848 121.9043 116.2666 121.8241 122.204 119.5084 118.2873 111.4202 111.3342 111.3914 107.483 107.4993 107.502 119.0085 120.2527 120.7388 118.834 120.1022 121.0637 110.081 122.9696 126.9476 119.1791 119.8963 120.923 114.905 121.8003 123.293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 15.3449 135.1091 -105.1325 -28.1986 94.2569 -145.1018 5.7419 -111.7919 127.1165 -22.6668 -143.6476 97.5928 -175.4338 -0.5423 86.1363 -151.8837 -35.2774 -87.7852 34.1949 150.8012 0.5826 -179.874 175.1144 -5.3422 0.3438 -179.1859 -0.3407 -179.8613 -0.0102 179.5116 -66.3792 173.0958 54.4848 50.5857 -69.9394 171.4496 172.3034 51.7783 -66.8327 165.6157 -16.5027 47.0513 -135.067 -75.3503 102.5314 30.1777 147.6227 -89.5684 -90.9781 26.4669 149.2758 143.6459 -98.9091 23.8998 169.5715 48.7796 -67.7397 -75.6859 163.5222 47.0029 50.6018 -70.1902 173.2905 179.4667 57.5693 -58.7143 -59.9606 178.1419 61.8584 56.4501 -65.4474 178.2691 0.3327 179.4859 -177.5937 1.5595 -179.3728 0.7874 -1.3625 178.7977 179.301 -60.7204 59.2629 -58.1848 61.7938 -178.223 57.5933 177.5719 -62.4448 178.5323 -1.3802 -0.6661 179.4214 0.2716 -179.6861 -179.8868 0.1556 179.9529 -0.4964 -0.135 179.4157 -179.763 0.6895 0.1942 -179.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2166.3299757261 39 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= 602 RedAO= T EigKep= 2.19D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.75D-07 NBFU= 599 Berny optimization. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00404 0.00465 0.00492 0.00532 0.00944 0.01165 0.01476 0.01555 0.01839 0.02216 0.02252 0.02274 0.02283 0.02303 0.02305 0.02309 0.02580 0.02628 0.02678 0.03488 0.03627 0.03642 0.03788 0.04170 0.04755 0.04909 0.04912 0.05013 0.05280 0.05504 0.05561 0.05597 0.06010 0.06917 0.07699 0.08330 0.08376 0.08659 0.09553 0.10232 0.11179 0.11597 0.12200 0.12284 0.12854 0.15127 0.15627 0.15884 0.15984 0.16000 0.16000 0.16002 0.16003 0.16020 0.16086 0.18530 0.20049 0.21638 0.21892 0.22100 0.22295 0.22429 0.23329 0.24507 0.24771 0.24990 0.25029 0.26982 0.27380 0.28711 0.29702 0.29994 0.30240 0.30393 0.32381 0.32613 0.34237 0.34277 0.34348 0.34356 0.34428 0.34502 0.34605 0.34639 0.34723 0.34780 0.34950 0.35229 0.35835 0.35881 0.36008 0.36141 0.36166 0.37896 0.38621 0.38940 0.40410 0.40684 0.43457 0.44909 0.45557 0.47984 0.48468 0.48973 0.51286 0.53232 0.54248 0.56637 0.60366 0.63467 -2.35595279e-07 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 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33841 3.32949 2.67340 2.73909 2.68969 2.72402 2.57131 2.74177 2.54408 2.49635 2.50377 2.57491 2.92140 2.90168 2.87946 2.88432 2.06293 2.05879 2.06668 2.89535 2.06941 2.07056 2.05604 2.05840 2.64772 2.64223 2.89143 2.07117 2.07272 2.63248 2.62712 2.04303 2.06791 2.06960 2.06968 2.62396 2.04391 2.62388 2.04533 2.03827 2.03997 1.90740 1.89307 2.13398 1.91180 2.23452 1.79286 1.79597 1.86031 1.87704 1.94718 1.94715 1.91955 1.91212 1.76188 1.95065 1.85039 2.00687 1.95032 1.93145 1.79992 1.87855 1.92391 1.99116 1.94924 1.91620 1.97021 1.88295 1.90791 1.91018 1.92211 1.86728 1.95511 1.88485 1.89668 1.92423 1.90002 1.90215 2.16640 2.07224 2.04413 1.96015 1.91724 1.90542 1.90834 1.91272 1.85712 2.13496 2.02014 2.12807 2.13464 2.06790 2.08062 1.94297 1.93862 1.93898 1.88082 1.88072 1.87898 2.07177 2.10112 2.11029 2.06894 2.10471 2.10954 1.92318 2.14173 2.21826 2.07557 2.08904 2.11856 2.00094 2.12692 2.15530 0.24164 2.33188 -1.85407 -0.51115 1.63064 -2.54662 0.15766 -1.88660 2.27110 -0.46677 -2.57721 1.61644 -3.07159 -0.00546 1.53898 -2.62197 -0.56096 -1.51229 0.60994 2.67095 0.00527 -3.13434 3.06585 -0.07376 0.00403 -3.12995 -0.00259 3.13691 -0.00103 3.13281 -1.15913 3.02460 0.93887 0.87498 -1.22448 2.97297 3.00476 0.90530 -1.18043 2.93146 -0.24188 0.87097 -2.30237 -1.27525 1.83460 0.58066 2.61258 -1.48495 -1.52159 0.51033 2.69598 2.54101 -1.71025 0.47540 2.95833 0.84546 -1.17915 -1.32979 2.84054 0.81592 0.90033 -1.21253 3.04603 -3.13092 1.02441 -1.00580 -1.03360 3.12172 1.09152 1.01449 -1.11337 3.13961 -0.00044 3.13532 -3.11076 0.02500 -3.13256 0.01598 -0.02049 3.12804 3.13578 -1.05138 1.03965 -1.01449 1.08153 -3.11062 1.01483 3.11085 -1.08131 3.12329 -0.01638 -0.01283 3.13069 0.00389 -3.13633 3.13849 -0.00173 3.14119 -0.00497 -0.00234 3.13469 -3.13686 0.00933 0.00336 -3.13363 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00002 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-0.00014 -0.00009 0.00009 0.00004 0.00006 0.00002 -0.00003 -0.00001 -0.00002 -0.00007 -0.00005 -0.00011 -0.00009 -0.00011 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00021 -0.00038 -0.00011 -0.00027 0.00021 0.00011 0.00011 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00007 0.00005 0.00023 0.00020 0.00009 -0.00009 0.00019 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00014 -0.00014 0.00004 0.00004 -0.00015 -0.00017 0.00017 -0.00013 -0.00011 -0.00013 -0.00010 0.00005 0.00013 0.00011 0.00004 0.00004 0.00007 0.00005 0.00014 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00006 0.00001 -0.00000 -0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00010 0.00009 -0.00001 -0.00011 0.00008 0.00005 -0.00003 0.00007 -0.00012 0.00009 -0.00004 0.00004 0.00007 -0.00011 0.00012 -0.00006 -0.00009 0.00007 -0.00001 0.00003 0.00010 -0.00011 -0.00002 0.00002 0.00005 -0.00002 -0.00011 0.00004 0.00005 -0.00000 0.00006 -0.00003 -0.00004 -0.00008 -0.00004 0.00014 -0.00011 0.00004 0.00007 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00009 -0.00012 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00013 -0.00007 -0.00006 0.00002 0.00001 -0.00004 -0.00004 -0.00004 0.00008 0.00002 0.00007 -0.00009 -0.00009 0.00005 0.00004 -0.00043 -0.00031 -0.00028 0.00042 0.00034 0.00045 0.00030 0.00018 0.00010 -0.00003 0.00009 -0.00001 0.00000 -0.00036 -0.00085 -0.00093 -0.00080 -0.00042 -0.00051 -0.00038 0.00042 0.00012 0.00004 -0.00026 0.00019 0.00013 -0.00028 0.00004 0.00005 0.00011 0.00020 0.00026 0.00016 0.00025 0.00031 0.00021 0.00028 0.00034 0.00024 -0.00004 0.00001 0.00010 0.00015 -0.00000 0.00005 -0.00022 -0.00025 -0.00032 -0.00011 -0.00014 -0.00022 -0.00008 -0.00011 -0.00019 0.00022 0.00015 0.00023 0.00020 0.00014 0.00021 0.00009 0.00002 0.00010 -0.00024 -0.00025 -0.00023 -0.00021 -0.00022 -0.00020 -0.00016 -0.00017 -0.00015 -0.00014 -0.00012 -0.00019 -0.00017 0.00010 0.00004 0.00014 0.00009 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00011 0.00006 0.00009 0.00004 -0.00004 -0.00011 0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00007 0.00000 -0.00005 0.00008 0.00002 3.33826 3.32932 2.67357 2.73896 2.68958 2.72389 2.57121 2.74182 2.54421 2.49647 2.50382 2.57495 2.92147 2.90173 2.87960 2.88439 2.06292 2.05878 2.06670 2.89536 2.06943 2.07057 2.05603 2.05837 2.64776 2.64218 2.89144 2.07117 2.07272 2.63244 2.62714 2.04302 2.06792 2.06960 2.06968 2.62398 2.04394 2.62391 2.04534 2.03826 2.03996 1.90745 1.89317 2.13407 1.91179 2.23441 1.79295 1.79602 1.86028 1.87711 1.94705 1.94724 1.91951 1.91216 1.76196 1.95054 1.85051 2.00682 1.95022 1.93153 1.79990 1.87858 1.92401 1.99105 1.94921 1.91622 1.97026 1.88292 1.90780 1.91022 1.92216 1.86728 1.95517 1.88482 1.89664 1.92415 1.89998 1.90229 2.16629 2.07228 2.04420 1.96020 1.91720 1.90539 1.90834 1.91272 1.85713 2.13499 2.02023 2.12796 2.13462 2.06789 2.08065 1.94300 1.93861 1.93894 1.88083 1.88073 1.87898 2.07190 2.10105 2.11023 2.06896 2.10472 2.10951 1.92315 2.14169 2.21834 2.07559 2.08911 2.11847 2.00085 2.12697 2.15534 0.24122 2.33158 -1.85435 -0.51073 1.63098 -2.54617 0.15795 -1.88642 2.27120 -0.46680 -2.57712 1.61643 -3.07159 -0.00582 1.53814 -2.62290 -0.56176 -1.51272 0.60943 2.67057 0.00568 -3.13422 3.06589 -0.07401 0.00423 -3.12982 -0.00286 3.13695 -0.00098 3.13292 -1.15893 3.02485 0.93902 0.87523 -1.22417 2.97318 3.00504 0.90564 -1.18019 2.93141 -0.24187 0.87107 -2.30222 -1.27525 1.83465 0.58044 2.61234 -1.48527 -1.52171 0.51019 2.69576 2.54093 -1.71036 0.47522 2.95854 0.84562 -1.17893 -1.32959 2.84067 0.81613 0.90042 -1.21251 3.04613 -3.13116 1.02416 -1.00602 -1.03381 3.12150 1.09132 1.01433 -1.11354 3.13947 -0.00058 3.13520 -3.11095 0.02483 -3.13246 0.01602 -0.02035 3.12813 3.13577 -1.05137 1.03963 -1.01451 1.08153 -3.11065 1.01483 3.11087 -1.08131 3.12340 -0.01632 -0.01274 3.13073 0.00386 -3.13644 3.13851 -0.00178 3.14116 -0.00494 -0.00233 3.13476 -3.13685 0.00928 0.00344 -3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.001767 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130587e-07 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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7666 1.7619 1.4147 1.4495 1.4233 1.4415 1.3607 1.4509 1.3463 1.321 1.3249 1.3626 1.5459 1.5355 1.5237 1.5263 1.0917 1.0895 1.0936 1.5322 1.0951 1.0957 1.088 1.0893 1.4011 1.3982 1.5301 1.096 1.0968 1.3931 1.3902 1.0811 1.0943 1.0952 1.0952 1.3885 1.0816 1.3885 1.0823 1.0786 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2858 108.4651 122.2683 109.5383 128.0284 102.7234 102.9016 106.5881 107.5464 111.5651 111.5636 109.9824 109.5562 100.9485 111.7637 106.0197 114.9853 111.745 110.664 103.1275 107.6329 110.2321 114.085 111.683 109.7904 112.8847 107.8849 109.3152 109.4452 110.1289 106.987 112.0196 107.994 108.6718 110.2503 108.8632 108.9849 124.1255 118.7309 117.1201 112.3084 109.8497 109.1726 109.3398 109.5908 106.4049 122.3244 115.7453 121.9296 122.3057 118.4822 119.2109 111.3238 111.0748 111.0951 107.7631 107.7572 107.6577 118.7035 120.3854 120.9109 118.5413 120.5907 120.8679 110.1904 122.7123 127.0972 118.9214 119.6933 121.3848 114.6454 121.8636 123.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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179.3753 0.223 -179.6985 179.8223 -0.0992 179.9767 -0.2847 -0.1342 179.6044 -179.7286 0.5347 0.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478017827 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328679 0.000000 4.514948 6.659661 0.000000 2.920796 6.685664 2.244667 0.000000 4.353570 8.119469 2.885515 2.806858 0.000000 5.619534 8.960510 3.068688 3.688413 1.334931 0.000000 5.732438 10.127231 4.576780 4.063535 2.169055 2.239535 0.000000 3.154269 6.046151 1.394572 1.399339 2.458096 3.232267 4.314911 0.000000 5.023799 7.341492 1.424598 2.306057 3.677308 3.774126 4.847003 2.302834 0.000000 4.292955 7.682762 2.277503 1.418871 3.287463 3.726701 4.073840 2.298359 1.520583 0.000000 5.429483 6.798789 2.449806 3.164519 5.068297 5.245231 6.329224 3.176748 1.521750 2.556164 0.000000 3.442352 6.705890 2.371325 2.425601 1.437385 2.427326 3.563908 1.537480 3.494910 3.339949 4.608663 0.000000 2.738579 4.521158 2.415791 2.399256 3.774988 4.609804 5.729534 1.525676 3.274601 3.447933 3.518230 2.494904 0.000000 6.562951 8.003136 3.792164 4.198329 6.162849 6.227844 7.049554 4.532390 2.532340 3.224239 1.524358 5.927130 4.967324 0.000000 1.732908 3.976147 3.718636 2.947880 4.492941 5.554651 6.302468 2.570637 4.409293 4.218534 4.544342 3.227775 1.394049 5.864716 0.000000 4.001325 3.978579 2.747235 3.562692 4.704414 5.274566 6.749606 2.520137 3.644401 4.304978 3.528484 3.420427 1.391341 5.015609 2.377305 0.000000 7.317238 7.913061 4.971526 5.350968 7.514868 7.643259 8.520299 5.626125 3.886576 4.578526 2.527494 7.104125 5.712245 1.520746 6.470207 5.535961 0.000000 2.656002 2.689062 4.833075 4.278540 5.808207 6.832519 7.667640 3.847357 5.512806 5.471055 5.360828 4.472441 2.430338 6.646238 1.387055 2.761982 6.982889 0.000000 4.497861 2.698469 4.122812 4.728861 5.973308 6.601691 8.041679 3.813155 4.915336 5.539311 4.522827 4.613388 2.430137 5.903173 2.767082 1.384429 6.119394 2.407084 0.000000 4.457129 8.911692 3.902034 3.108937 1.335863 2.185895 1.310697 3.313165 4.362658 3.525587 5.759218 2.490138 4.610314 6.667010 5.061000 5.727646 8.055686 6.413296 6.956034 0.000000 3.951938 1.727978 4.979057 5.001069 6.429407 7.271288 8.431131 4.318200 5.707270 6.017188 5.335836 5.032003 2.793218 6.648148 2.387293 2.382623 6.808785 1.383497 1.383188 7.236527 0.000000 6.265721 10.086598 4.092779 4.282872 2.062939 1.307920 1.348749 4.198430 4.471138 4.123386 5.992150 3.449459 5.655496 6.753793 6.483313 6.446368 8.239888 7.819104 7.785851 2.074645 8.380574 0.000000 6.017349 8.303490 2.032474 3.202473 3.947143 3.673242 4.821470 3.155152 1.092685 2.174350 2.153532 4.064600 4.248340 2.707146 5.443321 4.497482 4.144727 6.554501 5.783059 4.621431 6.682979 4.235922 0.000000 4.547594 7.905500 3.211014 2.046633 4.291856 4.776870 4.848552 3.158958 2.198762 1.090845 2.669339 4.306281 4.027736 2.915090 4.589024 4.870351 4.138553 5.737218 5.968634 4.339980 6.326585 5.046372 2.813646 0.000000 4.867930 8.635965 2.799450 2.082255 2.962600 3.220197 3.214261 2.885708 2.180787 1.094792 3.451311 3.485229 4.252605 3.933337 5.014633 5.153576 5.383348 6.336705 6.448372 2.956855 6.941381 3.310499 2.369343 1.768889 0.000000 5.984957 6.577762 2.616271 3.916235 5.468553 5.516175 6.913418 3.553672 2.139347 3.462305 1.093916 4.887856 3.688832 2.146529 4.838954 3.283878 2.761194 5.498983 4.179682 6.345084 5.205587 6.403845 2.536905 3.731325 4.286191 0.000000 4.703273 5.965501 2.782192 2.921897 5.237003 5.668532 6.614815 3.038784 2.160491 2.723600 1.095251 4.570499 2.999430 2.155379 3.786618 3.110185 2.743715 4.492850 3.935476 5.864184 4.540726 6.450568 3.060833 2.668765 3.779737 1.755738 0.000000 2.777957 6.473511 3.317636 2.781180 2.056958 3.256105 3.906748 2.175877 4.355202 3.961652 5.350305 1.088647 2.676378 6.667858 2.915365 3.766592 7.771643 4.103827 4.752226 2.667600 4.878060 4.092837 5.030790 4.793761 4.135165 5.687851 5.122242 0.000000 4.203990 6.622309 2.586040 3.350952 2.066498 2.588237 4.202619 2.165859 3.930140 4.136469 4.960062 1.089373 2.785552 6.356186 3.659764 3.302248 7.475481 4.710167 4.432282 3.299123 5.020028 3.798646 4.382383 5.144953 4.299653 5.004159 5.005061 1.756331 0.000000 6.371031 8.430541 4.134221 3.991832 6.107845 6.270213 6.737463 4.652760 2.767010 2.910862 2.162167 6.009659 5.214956 1.094079 5.956531 5.529626 2.145210 6.827833 6.456298 6.394662 7.036837 6.625175 2.991279 2.289739 3.532601 3.057922 2.528989 6.666571 6.602616 0.000000 7.353444 8.831866 4.023798 4.769595 6.319584 6.152381 7.058349 4.998501 2.762626 3.628614 2.151296 6.253444 5.619099 1.094209 6.651775 5.600599 2.150610 7.496797 6.571585 6.856002 7.446044 6.608496 2.485393 3.488229 4.099380 2.482757 3.057112 7.105979 6.597727 1.748618 0.000000 4.875734 4.820169 2.369191 3.847432 4.680078 4.975786 6.691876 2.701837 3.298257 4.290712 3.215345 3.564948 2.141138 4.692075 3.363026 1.080560 5.275343 3.842384 2.121817 5.823377 3.354318 6.185967 3.954825 4.947732 5.060911 2.718976 3.131865 4.171853 3.273028 5.351696 5.095162 0.000000 8.210081 8.922167 5.892997 6.175743 8.321056 8.391161 9.133321 6.570939 4.696744 5.268892 3.480629 8.026263 6.747013 2.171215 7.472196 6.620777 1.090810 7.998944 7.202981 8.771334 7.860800 8.873684 4.805138 4.708611 5.960518 3.757904 3.754438 8.704278 8.437099 2.486576 2.489304 6.344185 0.000000 6.828535 7.268166 5.187504 5.239438 7.660993 7.970460 8.751429 5.591310 4.211601 4.692995 2.800345 7.119724 5.459682 2.170882 6.008932 5.341173 1.091780 6.391498 5.764179 8.153315 6.264514 8.600991 4.707710 4.145267 5.612098 3.141558 2.567959 7.655650 7.551760 2.508739 3.067809 5.288269 1.759947 0.000000 7.757502 7.723653 5.099546 5.858857 7.834813 7.881177 9.007779 5.883798 4.210488 5.175158 2.789918 7.328709 5.846135 2.171629 6.699407 5.409386 1.091828 7.100390 5.885831 8.526299 6.716065 8.593254 4.405129 4.918096 5.992347 2.575703 3.088380 8.043960 7.547364 3.064555 2.520071 5.021311 1.760169 1.760981 0.000000 2.769106 2.838322 5.802954 4.961798 6.508617 7.625462 8.248115 4.715007 6.420189 6.205768 6.266377 5.230234 3.405771 7.468211 2.145620 3.843063 7.748022 1.081101 3.388571 6.961301 2.147515 8.536306 7.482367 6.374802 7.041073 6.481996 5.334671 4.688172 5.541400 7.553005 8.371201 4.923472 8.720890 7.061191 7.930089 0.000000 5.578691 2.860047 4.722916 5.639838 6.765323 7.249644 8.855455 4.661706 5.484530 6.309128 4.948436 5.440126 3.403127 6.255623 3.848001 2.141578 6.313602 3.390659 1.080989 7.830705 2.150530 8.477310 6.243579 6.739542 7.215442 4.387304 4.480256 5.671868 5.112925 6.944110 6.844844 2.438719 7.381048 6.022349 5.897342 4.287693 0.000000 3.822043 8.680650 4.409502 3.089647 2.125165 3.211654 2.140337 3.524958 4.820896 3.765752 6.079545 2.813673 4.608265 6.983798 4.758656 5.869004 8.292888 6.074606 6.987599 1.078656 7.061420 3.133161 5.257555 4.404336 3.353465 6.749139 6.000285 2.599257 3.753952 6.617101 7.316365 6.152484 9.012631 8.255110 8.832721 6.475564 7.944578 0.000000 7.330588 11.012854 4.800060 5.213463 3.102824 2.088537 2.140279 5.117869 5.061006 4.852914 6.562722 4.437665 6.585220 7.187536 7.490921 7.269982 8.689669 8.816740 8.625076 3.116146 9.308540 1.078929 4.607790 5.730293 3.968569 6.918086 7.148520 5.134526 4.658886 7.082870 6.885200 6.892666 9.247649 9.159528 9.012485 9.567247 9.245970 4.146141 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148689 0.1662905 0.1277510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384143 0.000000 4.600967 6.707878 0.000000 3.023617 6.750751 2.275287 0.000000 4.403380 8.205485 2.917016 2.847224 0.000000 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6.814919 2.525238 3.659302 4.331977 3.523231 3.461644 1.398210 5.013292 2.388349 0.000000 7.442034 7.954866 5.000222 5.353791 7.556875 7.731621 8.573618 5.656069 3.909882 4.629250 2.543308 7.139981 5.748106 1.530081 6.540218 5.523552 0.000000 2.683180 2.720030 4.871319 4.331482 5.858479 6.907878 7.750827 3.874896 5.586265 5.572011 5.419157 4.504266 2.443003 6.716706 1.393051 2.776112 7.047379 0.000000 4.545105 2.730540 4.128092 4.747476 6.029987 6.679343 8.117319 3.827287 4.939319 5.584866 4.526809 4.661143 2.442411 5.904844 2.780943 1.390213 6.106070 2.421589 0.000000 4.519383 9.011814 3.935765 3.143128 1.346267 2.211140 1.324940 3.343596 4.377047 3.496025 5.767718 2.514782 4.653520 6.687310 5.115450 5.778423 8.083550 6.478876 7.019028 0.000000 3.985516 1.761891 4.997064 5.033273 6.480678 7.344121 8.508944 4.335417 5.754050 6.090351 5.366755 5.069548 2.801142 6.682972 2.393041 2.388554 6.833442 1.388541 1.388498 7.299879 0.000000 6.365536 10.204616 4.164819 4.370071 2.094824 1.321013 1.362582 4.270472 4.533302 4.139919 6.058853 3.493704 5.734345 6.836839 6.568074 6.526778 8.330102 7.909246 7.871749 2.101970 8.465623 0.000000 6.135498 8.361884 2.041075 3.230346 3.967965 3.727225 4.859041 3.181834 1.091654 2.178533 2.167329 4.081327 4.284847 2.744260 5.507939 4.497214 4.182852 6.615026 5.788651 4.639201 6.713233 4.297603 0.000000 4.721855 8.064557 3.239172 2.053357 4.260803 4.779096 4.796570 3.195000 2.205370 1.089467 2.707369 4.309176 4.111505 2.961133 4.725504 4.927537 4.217377 5.885525 6.052678 4.280010 6.446534 5.031776 2.815645 0.000000 4.966104 8.700667 2.768324 2.089096 2.859701 3.153142 3.147448 2.856092 2.179277 1.093643 3.478782 3.405342 4.255020 4.013947 5.060665 5.133739 5.477017 6.389579 6.448145 2.859667 6.967542 3.260257 2.380737 1.786007 0.000000 6.058647 6.604607 2.607134 3.894091 5.484207 5.576008 6.943428 3.548883 2.134355 3.467588 1.095087 4.894772 3.694163 2.159593 4.866174 3.253683 2.777088 5.524338 4.155365 6.351214 5.205962 6.466229 2.536875 3.763942 4.290990 0.000000 4.781618 6.036207 2.775780 2.867083 5.228566 5.708968 6.616305 3.021336 2.153255 2.726241 1.095694 4.561231 3.009794 2.168752 3.831407 3.098307 2.779283 4.548077 3.945231 5.840882 4.577020 6.488947 3.063677 2.711699 3.786030 1.760927 0.000000 2.773325 6.554000 3.333805 2.803217 2.064975 3.283091 3.939852 2.176703 4.378222 3.963456 5.363861 1.088009 2.692245 6.694563 2.924865 3.811562 7.800908 4.134318 4.808937 2.691047 4.922253 4.130008 5.046772 4.799025 4.062608 5.689307 5.106930 0.000000 4.221656 6.690664 2.577429 3.371515 2.074477 2.599788 4.232410 2.159922 3.937052 4.120316 4.968317 1.089258 2.799850 6.376180 3.667714 3.344623 7.497929 4.733177 4.480833 3.324402 5.053593 3.825585 4.372518 5.138742 4.199054 5.000077 4.992563 1.772380 0.000000 6.506697 8.496320 4.172280 3.994644 6.144484 6.355747 6.782101 4.687911 2.787999 2.953074 2.165447 6.043914 5.258867 1.096018 6.038273 5.530782 2.157115 6.905914 6.463494 6.412876 7.077835 6.710766 3.041294 2.335200 3.643037 3.066838 2.527653 6.692752 6.623749 0.000000 7.479388 8.885383 4.050997 4.776231 6.356065 6.232531 7.101612 5.030619 2.769556 3.647168 2.157396 6.286770 5.660005 1.096834 6.723402 5.598893 2.160932 7.563262 6.571528 6.876388 7.477226 6.689161 2.514769 3.504677 4.168031 2.499339 3.068159 7.133021 6.615337 1.755943 0.000000 4.913934 4.867691 2.326935 3.818256 4.712311 5.035621 6.731940 2.681387 3.261038 4.262484 3.161083 3.594906 2.136723 4.640951 3.367980 1.081125 5.218813 3.857236 2.137410 5.850547 3.367949 6.245698 3.904231 4.943210 4.990638 2.646256 3.076313 4.207550 3.315041 5.302782 5.046360 0.000000 8.342218 8.965162 5.927858 6.182571 8.367075 8.484562 9.189375 6.606442 4.722376 5.321171 3.498042 8.066478 6.787288 2.180902 7.547689 6.612334 1.094290 8.068223 7.192309 8.801257 7.888533 8.968750 4.850402 4.781060 6.070039 3.779841 3.787898 8.737048 8.463596 2.498768 2.503126 6.292003 0.000000 6.943337 7.302966 5.209259 5.232466 7.695376 8.052623 8.800454 5.610935 4.233772 4.749203 2.809448 7.146514 5.483920 2.178464 6.070140 5.317438 1.095185 6.448959 5.740932 8.175269 6.281462 8.686227 4.743839 4.242354 5.707197 3.144709 2.598589 7.675726 7.566631 2.519961 3.078125 5.222667 1.768657 0.000000 7.870421 7.754974 5.114954 5.857836 7.870294 7.959006 9.054699 5.905146 4.224337 5.215173 2.804537 7.357848 5.874420 2.178751 6.758352 5.390279 1.095227 7.154187 5.863809 8.550027 6.731864 8.673517 4.425455 4.989769 6.061461 2.590917 3.130960 8.068395 7.562589 3.075320 2.524373 4.961954 1.768625 1.768227 0.000000 2.786432 2.862886 5.847009 5.024883 6.558393 7.699325 8.335927 4.746297 6.503778 6.322412 6.335585 5.259212 3.419352 7.554308 2.152826 3.857694 7.830260 1.081591 3.402991 7.030781 2.154271 8.627761 7.554819 6.543579 7.112988 6.515989 5.401301 4.714285 5.559826 7.649576 8.452330 4.938817 8.809574 7.138888 7.999694 0.000000 5.627189 2.880085 4.724838 5.654014 6.829634 7.333441 8.934694 4.678279 5.497717 6.343829 4.939392 5.497311 3.419590 6.236521 3.863268 2.153050 6.272935 3.403409 1.082340 7.898716 2.154407 8.567565 6.236530 6.810273 7.207456 4.352601 4.483005 5.739583 5.175909 6.930772 6.824580 2.468664 7.341567 5.971438 5.847116 4.299293 0.000000 3.872460 8.778884 4.424472 3.091190 2.131973 3.237279 2.154721 3.535050 4.810501 3.715934 6.056903 2.833774 4.635987 6.968798 4.804396 5.906461 8.285406 6.136118 7.042259 1.078606 7.120243 3.160184 5.253347 4.321126 3.253385 6.726162 5.945056 2.627925 3.784002 6.597027 7.302865 6.163803 9.005060 8.241875 8.824501 6.545257 8.003394 0.000000 7.435477 11.132150 4.882236 5.308587 3.135984 2.101434 2.155278 5.196846 5.138142 4.882346 6.648768 4.483314 6.670088 7.293991 7.579949 7.355951 8.803276 8.909789 8.714472 3.143987 9.396154 1.079508 4.689734 5.726646 3.945413 7.001630 7.205200 5.171299 4.685762 7.192583 6.992184 6.960620 9.368547 9.266622 9.115013 9.660878 9.340140 4.173875 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097240 0.1630220 0.1249884 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.8437531041 39 39 39 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 -0.0472885197 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 624 A 602 A 602 962 624 89 89 2144.2477240057 39 39 39 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 -0.0474010719 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 624 A 602 A 602 962 624 89 89 2145.9964718399 39 39 39 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 -0.0477915118 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 624 A 602 A 602 962 624 89 89 2145.5773934212 39 39 39 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 -0.0476352792 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 624 A 602 A 602 962 624 89 89 2145.7968305084 39 39 39 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 -0.0476249201 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 624 A 602 A 602 962 624 89 89 2146.1054615419 39 39 39 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 -0.0476484331 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 624 A 602 A 602 962 624 89 89 2146.0961605047 39 39 39 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 -0.0476610918 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 624 A 602 A 602 962 624 89 89 2146.0076494782 39 39 39 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 -0.0476612868 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= 602 RedAO= T EigKep= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 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= 616 615 615 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73308306692 -1816.94960175569 -0.216518688770 -1817.23958589975 -0.289984144055 -1817.25363054929 -0.014044649543 -1817.26579877441 -0.012168225117 -1817.26620598639 -0.000407211984 -1817.26625232325 -0.000046336854 -1817.26625534968 -0.000003026433 -1817.26625566263 -0.000000312953 -1817.26625569086 -0.000000028231 -1817.26625569404 -0.000000003173 -1817.26625569450 -0.000000000460 -1817.26625569456 -0.000000000064 -1817.26625569448 0.000000000084 -1817.26625569448 -0.000000000007 -1817.26625569 15 1.812042217434e+03 -8.608875534611e+03 2.813290304395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 9.09644002e-01 1.08428792e+00 -7.30282645e-02 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 17 17 8 8 7 7 7 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 1 1 1 1 0.008333291 0.005465536 -0.011994095 0.000700493 -0.015309130 -0.000615672 -0.000509535 0.000646162 0.015273127 0.003596681 0.001036493 -0.014432902 0.003838373 -0.010765638 -0.004752600 -0.006716696 -0.001304040 0.017819390 0.001625441 0.013677758 -0.006656024 0.009083879 -0.008641286 0.004558827 -0.010103986 0.004412431 -0.002619426 -0.009291195 0.010204553 -0.003516270 -0.000876398 -0.002997997 0.000204065 0.006687138 -0.005765460 0.002289558 -0.000575141 -0.000445933 0.000657246 -0.001144751 0.002207537 -0.000835532 -0.002391553 -0.003422430 0.004337907 -0.002632911 0.001082599 0.004571131 -0.002934934 -0.001795087 -0.000696208 0.002037304 -0.002798410 -0.003701876 -0.002530384 -0.001308690 0.004082170 0.006639462 -0.006657204 -0.013688158 -0.000172332 0.007577654 0.000162444 -0.003869397 0.015654339 0.007311043 0.000868330 -0.000126557 0.000428909 0.000385733 -0.001404776 -0.000000098 0.002343074 -0.000393807 0.001375398 0.000840715 0.000012854 0.001340139 0.001666591 0.000239924 -0.000305437 -0.001074279 0.000224357 -0.001491844 -0.002137490 -0.000028165 0.000601294 0.000751428 0.000575827 -0.001202375 -0.000420094 0.001167371 0.001471272 -0.000201717 0.002059093 -0.000363162 -0.002118173 0.001043777 -0.000825180 0.001098837 -0.001471518 -0.001528835 -0.000182180 -0.001034291 0.002139683 0.000255733 -0.000274341 -0.000395358 -0.000285474 -0.001179557 0.000460081 -0.000317203 -0.000647134 0.000142919 -0.000266679 0.000483187 0.000394451 0.017819390 0.005169421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27078437721 -1817.27079242112 -0.000008043914 -1817.27079241926 0.000000001863 -1817.27079250956 -0.000000090301 -1817.27079251376 -0.000000004199 -1817.27079251535 -0.000000001589 -1817.27079251523 0.000000000122 -1817.27079251541 -0.000000000187 -1817.27079251544 -0.000000000029 -1817.27079252 9 1.811335840679e+03 -8.567737279155e+03 2.793175584446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT108542S Sun Sep 12 18:49:05 2021 8.33696514e-01 1.16619133e+00 -8.43516090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2707925 4.056E-9 2.731E-5 10.8462045,-13.1924983,2.3462938,-8.0239015,-1.2437123,-2.3353161 C01 [X(C15H17Cl2N3O2)] -1.1850913 -0.8064746 0.0855835 -0.000017866 -0.000008462 0.000018979 0.000000792 0.000028301 -0.000010404 -0.000100146 -0.000016518 0.000018343 -0.000026745 -0.000013603 0.000045053 0.000029849 0.000005682 0.000112913 -0.000028057 -0.000057598 -0.000050442 0.000019000 -0.000015955 0.000025992 0.000108619 0.000003821 -0.000077865 0.000027892 0.000002784 0.000044797 0.000038506 0.000035851 -0.000039972 -0.000022191 -0.000015852 -0.000005623 0.000031203 -0.000027919 0.000013135 -0.000038885 -0.000030143 0.000039639 -0.000002244 0.000000691 -0.000004892 0.000022809 -0.000003511 -0.000034970 0.000000250 0.000005750 -0.000018464 -0.000015388 -0.000003692 -0.000016128 -0.000011834 0.000040142 0.000025458 0.000000107 0.000001309 -0.000018046 -0.000025780 0.000023706 -0.000047177 0.000000474 -0.000026797 -0.000001481 -0.000001381 0.000071597 0.000021084 0.000007565 0.000009189 -0.000013671 -0.000000222 -0.000013301 0.000015994 -0.000005603 -0.000005085 0.000009059 0.000000760 0.000000635 -0.000003312 0.000011459 0.000007954 -0.000000157 -0.000018677 0.000007570 -0.000014787 -0.000015544 0.000014003 -0.000007102 0.000003464 -0.000003065 0.000001187 0.000003276 -0.000008127 -0.000003982 0.000001180 -0.000000508 -0.000010295 0.000003497 -0.000001899 -0.000007559 0.000002811 0.000007245 -0.000004234 0.000004857 0.000004912 -0.000013279 0.000006664 0.000000906 -0.000005793 0.000003152 -0.000008540 -0.000008840 0.000003277 -0.000005324 0.000017711 -0.000000901 -0.000006150 0.000009131 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF91 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF91 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 37 38 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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/propiconazole_RR/octanol/CONF91/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 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7666 1.7619 1.4147 1.4495 1.4233 1.4415 1.3607 1.4509 1.3463 1.321 1.3249 1.3626 1.5459 1.5355 1.5237 1.5263 1.0917 1.0895 1.0936 1.5322 1.0951 1.0957 1.088 1.0893 1.4011 1.3982 1.5301 1.096 1.0968 1.3931 1.3902 1.0811 1.0943 1.0952 1.0952 1.3885 1.0816 1.3885 1.0823 1.0786 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|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2858 108.4651 122.2683 109.5383 128.0284 102.7234 102.9016 106.5881 107.5464 111.5651 111.5636 109.9824 109.5562 100.9485 111.7637 106.0197 114.9853 111.745 110.664 103.1275 107.6329 110.2321 114.085 111.683 109.7904 112.8847 107.8849 109.3152 109.4452 110.1289 106.987 112.0196 107.994 108.6718 110.2503 108.8632 108.9849 124.1255 118.7309 117.1201 112.3084 109.8497 109.1726 109.3398 109.5908 106.4049 122.3244 115.7453 121.9296 122.3057 118.4822 119.2109 111.3238 111.0748 111.0951 107.7631 107.7572 107.6577 118.7035 120.3854 120.9109 118.5413 120.5907 120.8679 110.1904 122.7123 127.0972 118.9214 119.6933 121.3848 114.6454 121.8636 123.4895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 13.8452 133.6071 -106.2303 -29.2865 93.4289 -145.9104 9.033 -108.0942 130.1244 -26.7441 -147.6632 92.6154 -175.9893 -0.3128 88.1771 -150.2276 -32.1404 -86.6481 34.9472 153.0344 0.3018 -179.5842 175.6601 -4.2259 0.2312 -179.3327 -0.1482 179.7316 -0.059 179.4969 -66.413 173.2967 53.7931 50.1326 -70.1576 170.3387 172.16 51.8698 -67.6338 167.9601 -13.8588 49.9028 -131.9161 -73.0663 105.1149 33.2696 149.6901 -85.0814 -87.1808 29.2397 154.4683 145.5894 -97.9901 27.2384 169.4997 48.4415 -67.5606 -76.1911 162.7508 46.7486 51.5852 -69.473 174.5249 -179.3885 58.6943 -57.6279 -59.2212 178.8616 62.5394 58.1259 -63.7913 179.8866 -0.0253 179.6404 -178.2334 1.4323 -179.4825 0.9153 -1.1742 179.2237 179.6671 -60.2397 59.5676 -58.1259 61.9674 -178.2254 58.1452 178.2385 -61.9543 178.9513 -0.9384 -0.735 179.3753 0.223 -179.6985 179.8223 -0.0992 179.9767 -0.2847 -0.1342 179.6044 -179.7286 0.5347 0.1926 -179.544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00239 0.00278 0.00334 0.00415 0.00489 0.00750 0.00884 0.01054 0.01395 0.01703 0.01779 0.02079 0.02345 0.02433 0.02509 0.02730 0.03013 0.03390 0.03601 0.03620 0.03678 0.03809 0.03902 0.03956 0.04221 0.04372 0.04511 0.04555 0.05013 0.05088 0.05679 0.05790 0.06021 0.06598 0.07005 0.07278 0.07317 0.08407 0.09132 0.09193 0.09457 0.09945 0.10670 0.10896 0.11339 0.11697 0.11718 0.11973 0.12059 0.12259 0.12309 0.13776 0.13859 0.14688 0.15299 0.15482 0.15803 0.17373 0.17737 0.18204 0.19282 0.19888 0.20384 0.21538 0.21811 0.22105 0.23106 0.23634 0.23913 0.25080 0.25324 0.25473 0.25918 0.27385 0.28229 0.28553 0.29093 0.29971 0.30719 0.31813 0.32165 0.32561 0.32784 0.32959 0.33110 0.33190 0.33464 0.33731 0.33921 0.34071 0.34561 0.34598 0.35040 0.35907 0.36168 0.36269 0.36456 0.36848 0.37103 0.37395 0.37955 0.40370 0.42653 0.44312 0.45154 0.46388 0.49726 0.50107 0.51306 0.55564 Angle between quadratic step and forces= 74.92 degrees. 1 2 3 0.00260701 0.00000303 0.00000000 0.00000212 0.00000015 0.00000015 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 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33841 3.32949 2.67340 2.73909 2.68969 2.72402 2.57131 2.74177 2.54408 2.49635 2.50377 2.57491 2.92140 2.90168 2.87946 2.88432 2.06293 2.05879 2.06668 2.89535 2.06941 2.07056 2.05604 2.05840 2.64772 2.64223 2.89143 2.07117 2.07272 2.63248 2.62712 2.04303 2.06791 2.06960 2.06968 2.62396 2.04391 2.62388 2.04533 2.03827 2.03997 1.90740 1.89307 2.13398 1.91180 2.23452 1.79286 1.79597 1.86031 1.87704 1.94718 1.94715 1.91955 1.91212 1.76188 1.95065 1.85039 2.00687 1.95032 1.93145 1.79992 1.87855 1.92391 1.99116 1.94924 1.91620 1.97021 1.88295 1.90791 1.91018 1.92211 1.86728 1.95511 1.88485 1.89668 1.92423 1.90002 1.90215 2.16640 2.07224 2.04413 1.96015 1.91724 1.90542 1.90834 1.91272 1.85712 2.13496 2.02014 2.12807 2.13464 2.06790 2.08062 1.94297 1.93862 1.93898 1.88082 1.88072 1.87898 2.07177 2.10112 2.11029 2.06894 2.10471 2.10954 1.92318 2.14173 2.21826 2.07557 2.08904 2.11856 2.00094 2.12692 2.15530 0.24164 2.33188 -1.85407 -0.51115 1.63064 -2.54662 0.15766 -1.88660 2.27110 -0.46677 -2.57721 1.61644 -3.07159 -0.00546 1.53898 -2.62197 -0.56096 -1.51229 0.60994 2.67095 0.00527 -3.13434 3.06585 -0.07376 0.00403 -3.12995 -0.00259 3.13691 -0.00103 3.13281 -1.15913 3.02460 0.93887 0.87498 -1.22448 2.97297 3.00476 0.90530 -1.18043 2.93146 -0.24188 0.87097 -2.30237 -1.27525 1.83460 0.58066 2.61258 -1.48495 -1.52159 0.51033 2.69598 2.54101 -1.71025 0.47540 2.95833 0.84546 -1.17915 -1.32979 2.84054 0.81592 0.90033 -1.21253 3.04603 -3.13092 1.02441 -1.00580 -1.03360 3.12172 1.09152 1.01449 -1.11337 3.13961 -0.00044 3.13532 -3.11076 0.02500 -3.13256 0.01598 -0.02049 3.12804 3.13578 -1.05138 1.03965 -1.01449 1.08153 -3.11062 1.01483 3.11085 -1.08131 3.12329 -0.01638 -0.01283 3.13069 0.00389 -3.13633 3.13849 -0.00173 3.14119 -0.00497 -0.00234 3.13469 -3.13686 0.00933 0.00336 -3.13363 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 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-0.00014 0.00037 -0.00024 -0.00027 -0.00011 -0.00014 0.00010 0.00012 0.00011 -0.00004 0.00001 0.00007 -0.00005 0.00016 0.00008 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00008 0.00002 -0.00002 -0.00002 -0.00010 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00000 -0.00002 0.00026 0.00006 0.00025 -0.00001 -0.00028 0.00006 0.00005 0.00000 -0.00004 -0.00033 0.00019 -0.00015 0.00032 0.00030 -0.00038 0.00023 -0.00003 -0.00026 0.00016 -0.00006 -0.00007 0.00019 -0.00022 0.00006 0.00009 0.00018 -0.00011 -0.00028 0.00003 0.00016 0.00001 0.00002 -0.00028 0.00010 -0.00007 -0.00003 0.00027 -0.00017 0.00013 0.00005 0.00007 -0.00002 -0.00007 0.00000 -0.00002 0.00003 0.00003 0.00005 -0.00008 -0.00001 -0.00004 0.00006 0.00004 -0.00003 -0.00006 0.00003 0.00002 0.00001 0.00008 -0.00001 -0.00007 0.00001 0.00004 -0.00005 -0.00002 -0.00009 0.00011 -0.00002 0.00006 -0.00004 -0.00008 0.00004 0.00005 -0.00257 -0.00236 -0.00219 0.00196 0.00192 0.00204 0.00216 0.00211 0.00168 -0.00091 -0.00060 -0.00078 0.00015 -0.00036 -0.00333 -0.00359 -0.00338 -0.00273 -0.00299 -0.00277 0.00041 0.00004 -0.00012 -0.00048 0.00021 0.00011 -0.00026 0.00013 0.00003 0.00012 -0.00065 -0.00027 -0.00054 -0.00057 -0.00019 -0.00046 -0.00041 -0.00003 -0.00030 0.00057 0.00083 0.00088 0.00114 0.00052 0.00078 -0.00060 -0.00083 -0.00082 -0.00032 -0.00054 -0.00054 -0.00029 -0.00051 -0.00051 0.00035 0.00027 0.00047 0.00044 0.00036 0.00056 0.00020 0.00012 0.00032 -0.00004 -0.00008 -0.00006 -0.00004 -0.00007 -0.00006 0.00008 0.00004 0.00006 -0.00030 -0.00010 -0.00055 -0.00035 0.00003 -0.00005 0.00026 0.00018 -0.00006 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 -0.00000 0.00004 -0.00001 0.00038 0.00030 0.00019 0.00011 -0.00001 -0.00014 0.00007 -0.00005 -0.00000 0.00008 0.00008 0.00016 -0.00008 -0.00016 0.00004 -0.00004 -0.00014 -0.00014 0.00037 -0.00024 -0.00027 -0.00011 -0.00014 0.00010 0.00012 0.00011 -0.00004 0.00001 0.00007 -0.00005 0.00016 0.00008 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00008 0.00002 -0.00002 -0.00002 -0.00010 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00000 -0.00002 0.00026 0.00006 0.00025 -0.00001 -0.00028 0.00006 0.00005 0.00000 -0.00004 -0.00033 0.00019 -0.00015 0.00032 0.00030 -0.00038 0.00023 -0.00003 -0.00026 0.00016 -0.00006 -0.00007 0.00019 -0.00022 0.00006 0.00009 0.00018 -0.00011 -0.00028 0.00003 0.00016 0.00001 0.00002 -0.00028 0.00010 -0.00007 -0.00003 0.00027 -0.00017 0.00013 0.00005 0.00007 -0.00002 -0.00007 0.00000 -0.00002 0.00003 0.00003 0.00005 -0.00008 -0.00001 -0.00004 0.00006 0.00004 -0.00003 -0.00006 0.00003 0.00002 0.00001 0.00008 -0.00001 -0.00007 0.00001 0.00004 -0.00005 -0.00002 -0.00009 0.00011 -0.00002 0.00006 -0.00004 -0.00008 0.00004 0.00005 -0.00257 -0.00236 -0.00219 0.00196 0.00192 0.00204 0.00216 0.00211 0.00168 -0.00091 -0.00060 -0.00078 0.00015 -0.00036 -0.00333 -0.00359 -0.00338 -0.00273 -0.00299 -0.00277 0.00041 0.00004 -0.00012 -0.00048 0.00021 0.00011 -0.00026 0.00013 0.00003 0.00012 -0.00065 -0.00027 -0.00054 -0.00057 -0.00019 -0.00046 -0.00041 -0.00003 -0.00030 0.00057 0.00083 0.00088 0.00114 0.00052 0.00078 -0.00060 -0.00083 -0.00082 -0.00032 -0.00054 -0.00054 -0.00029 -0.00051 -0.00051 0.00035 0.00027 0.00047 0.00044 0.00036 0.00056 0.00020 0.00012 0.00032 -0.00004 -0.00008 -0.00006 -0.00004 -0.00007 -0.00006 0.00008 0.00004 0.00006 -0.00030 -0.00010 -0.00055 -0.00035 0.00003 -0.00005 0.00026 0.00018 -0.00006 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 -0.00000 0.00004 -0.00001 0.00038 0.00030 0.00019 0.00011 -0.00001 -0.00014 0.00007 -0.00005 -0.00000 0.00008 0.00008 0.00016 -0.00008 -0.00016 0.00004 -0.00004 3.33827 3.32935 2.67376 2.73885 2.68942 2.72391 2.57117 2.74187 2.54420 2.49646 2.50373 2.57491 2.92147 2.90163 2.87962 2.88440 2.06294 2.05876 2.06666 2.89533 2.06942 2.07058 2.05600 2.05836 2.64778 2.64215 2.89145 2.07116 2.07270 2.63239 2.62714 2.04301 2.06789 2.06958 2.06966 2.62397 2.04393 2.62384 2.04533 2.03827 2.03995 1.90766 1.89313 2.13423 1.91179 2.23424 1.79293 1.79602 1.86032 1.87699 1.94684 1.94735 1.91940 1.91244 1.76218 1.95026 1.85062 2.00684 1.95006 1.93161 1.79986 1.87848 1.92410 1.99094 1.94930 1.91630 1.97039 1.88284 1.90763 1.91021 1.92227 1.86728 1.95513 1.88457 1.89678 1.92416 1.89999 1.90242 2.16623 2.07237 2.04418 1.96022 1.91721 1.90535 1.90834 1.91270 1.85715 2.13499 2.02019 2.12800 2.13462 2.06786 2.08068 1.94300 1.93859 1.93891 1.88085 1.88074 1.87899 2.07185 2.10111 2.11022 2.06895 2.10474 2.10950 1.92316 2.14165 2.21838 2.07556 2.08910 2.11852 2.00086 2.12696 2.15535 0.23907 2.32952 -1.85626 -0.50919 1.63256 -2.54458 0.15982 -1.88449 2.27277 -0.46768 -2.57781 1.61566 -3.07144 -0.00582 1.53565 -2.62556 -0.56433 -1.51503 0.60695 2.66818 0.00568 -3.13429 3.06573 -0.07424 0.00424 -3.12983 -0.00285 3.13703 -0.00100 3.13293 -1.15978 3.02433 0.93833 0.87441 -1.22467 2.97252 3.00435 0.90527 -1.18073 2.93203 -0.24105 0.87185 -2.30123 -1.27473 1.83538 0.58006 2.61176 -1.48577 -1.52191 0.50979 2.69544 2.54073 -1.71076 0.47489 2.95867 0.84573 -1.17869 -1.32934 2.84090 0.81648 0.90053 -1.21241 3.04635 -3.13096 1.02433 -1.00586 -1.03364 3.12165 1.09146 1.01457 -1.11332 3.13967 -0.00074 3.13522 -3.11131 0.02465 -3.13253 0.01592 -0.02023 3.12823 3.13573 -1.05139 1.03959 -1.01452 1.08154 -3.11066 1.01482 3.11089 -1.08131 3.12367 -0.01608 -0.01264 3.13080 0.00388 -3.13647 3.13856 -0.00178 3.14118 -0.00489 -0.00226 3.13485 -3.13694 0.00917 0.00340 -3.13367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.014487 0.002607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.450650e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.0076494782 39 39 39 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 -0.0476612868 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384143 0.000000 4.600967 6.707878 0.000000 3.023617 6.750751 2.275287 0.000000 4.403380 8.205485 2.917016 2.847224 0.000000 5.704797 9.064844 3.134341 3.771374 1.360678 0.000000 5.819410 10.240857 4.629790 4.123800 2.190701 2.258960 0.000000 3.214828 6.097233 1.414700 1.423323 2.485331 3.297497 4.367522 0.000000 5.145240 7.417946 1.449463 2.323234 3.701474 3.836763 4.880261 2.335987 0.000000 4.436918 7.791219 2.293838 1.441492 3.269532 3.745026 4.062415 2.324523 1.523745 0.000000 5.533227 6.857365 2.463973 3.150053 5.090343 5.312752 6.360883 3.190976 1.526315 2.572184 0.000000 3.469940 6.777964 2.389558 2.456255 1.450882 2.462615 3.600355 1.545937 3.520434 3.339258 4.627894 0.000000 2.780485 4.562992 2.440495 2.424321 3.813000 4.680236 5.792254 1.535503 3.323247 3.503872 3.548894 2.517311 0.000000 6.690092 8.061079 3.822903 4.199997 6.199570 6.311084 7.094218 4.563849 2.548716 3.258640 1.532155 5.960712 5.008543 0.000000 1.766610 4.013220 3.759703 3.003409 4.533574 5.625202 6.377145 2.595152 4.484928 4.316405 4.603439 3.247021 1.401115 5.939342 0.000000 4.048486 4.016327 2.746226 3.569516 4.753377 5.349575 6.814919 2.525238 3.659302 4.331977 3.523231 3.461644 1.398210 5.013292 2.388349 0.000000 7.442034 7.954866 5.000222 5.353791 7.556875 7.731621 8.573618 5.656069 3.909882 4.629250 2.543308 7.139981 5.748106 1.530081 6.540218 5.523552 0.000000 2.683180 2.720030 4.871319 4.331482 5.858479 6.907878 7.750827 3.874896 5.586265 5.572011 5.419157 4.504266 2.443003 6.716706 1.393051 2.776112 7.047379 0.000000 4.545105 2.730540 4.128092 4.747476 6.029987 6.679343 8.117319 3.827287 4.939319 5.584866 4.526809 4.661143 2.442411 5.904844 2.780943 1.390213 6.106070 2.421589 0.000000 4.519383 9.011814 3.935765 3.143128 1.346267 2.211140 1.324940 3.343596 4.377047 3.496025 5.767718 2.514782 4.653520 6.687310 5.115450 5.778423 8.083550 6.478876 7.019028 0.000000 3.985516 1.761891 4.997064 5.033273 6.480678 7.344121 8.508944 4.335417 5.754050 6.090351 5.366755 5.069548 2.801142 6.682972 2.393041 2.388554 6.833442 1.388541 1.388498 7.299879 0.000000 6.365536 10.204616 4.164819 4.370071 2.094824 1.321013 1.362582 4.270472 4.533302 4.139919 6.058853 3.493704 5.734345 6.836839 6.568074 6.526778 8.330102 7.909246 7.871749 2.101970 8.465623 0.000000 6.135498 8.361884 2.041075 3.230346 3.967965 3.727225 4.859041 3.181834 1.091654 2.178533 2.167329 4.081327 4.284847 2.744260 5.507939 4.497214 4.182852 6.615026 5.788651 4.639201 6.713233 4.297603 0.000000 4.721855 8.064557 3.239172 2.053357 4.260803 4.779096 4.796570 3.195000 2.205370 1.089467 2.707369 4.309176 4.111505 2.961133 4.725504 4.927537 4.217377 5.885525 6.052678 4.280010 6.446534 5.031776 2.815645 0.000000 4.966104 8.700667 2.768324 2.089096 2.859701 3.153142 3.147448 2.856092 2.179277 1.093643 3.478782 3.405342 4.255020 4.013947 5.060665 5.133739 5.477017 6.389579 6.448145 2.859667 6.967542 3.260257 2.380737 1.786007 0.000000 6.058647 6.604607 2.607134 3.894091 5.484207 5.576008 6.943428 3.548883 2.134355 3.467588 1.095087 4.894772 3.694163 2.159593 4.866174 3.253683 2.777088 5.524338 4.155365 6.351214 5.205962 6.466229 2.536875 3.763942 4.290990 0.000000 4.781618 6.036207 2.775780 2.867083 5.228566 5.708968 6.616305 3.021336 2.153255 2.726241 1.095694 4.561231 3.009794 2.168752 3.831407 3.098307 2.779283 4.548077 3.945231 5.840882 4.577020 6.488947 3.063677 2.711699 3.786030 1.760927 0.000000 2.773325 6.554000 3.333805 2.803217 2.064975 3.283091 3.939852 2.176703 4.378222 3.963456 5.363861 1.088009 2.692245 6.694563 2.924865 3.811562 7.800908 4.134318 4.808937 2.691047 4.922253 4.130008 5.046772 4.799025 4.062608 5.689307 5.106930 0.000000 4.221656 6.690664 2.577429 3.371515 2.074477 2.599788 4.232410 2.159922 3.937052 4.120316 4.968317 1.089258 2.799850 6.376180 3.667714 3.344623 7.497929 4.733177 4.480833 3.324402 5.053593 3.825585 4.372518 5.138742 4.199054 5.000077 4.992563 1.772380 0.000000 6.506697 8.496320 4.172280 3.994644 6.144484 6.355747 6.782101 4.687911 2.787999 2.953074 2.165447 6.043914 5.258867 1.096018 6.038273 5.530782 2.157115 6.905914 6.463494 6.412876 7.077835 6.710766 3.041294 2.335200 3.643037 3.066838 2.527653 6.692752 6.623749 0.000000 7.479388 8.885383 4.050997 4.776231 6.356065 6.232531 7.101612 5.030619 2.769556 3.647168 2.157396 6.286770 5.660005 1.096834 6.723402 5.598893 2.160932 7.563262 6.571528 6.876388 7.477226 6.689161 2.514769 3.504677 4.168031 2.499339 3.068159 7.133021 6.615337 1.755943 0.000000 4.913934 4.867691 2.326935 3.818256 4.712311 5.035621 6.731940 2.681387 3.261038 4.262484 3.161083 3.594906 2.136723 4.640951 3.367980 1.081125 5.218813 3.857236 2.137410 5.850547 3.367949 6.245698 3.904231 4.943210 4.990638 2.646256 3.076313 4.207550 3.315041 5.302782 5.046360 0.000000 8.342218 8.965162 5.927858 6.182571 8.367075 8.484562 9.189375 6.606442 4.722376 5.321171 3.498042 8.066478 6.787288 2.180902 7.547689 6.612334 1.094290 8.068223 7.192309 8.801257 7.888533 8.968750 4.850402 4.781060 6.070039 3.779841 3.787898 8.737048 8.463596 2.498768 2.503126 6.292003 0.000000 6.943337 7.302966 5.209259 5.232466 7.695376 8.052623 8.800454 5.610935 4.233772 4.749203 2.809448 7.146514 5.483920 2.178464 6.070140 5.317438 1.095185 6.448959 5.740932 8.175269 6.281462 8.686227 4.743839 4.242354 5.707197 3.144709 2.598589 7.675726 7.566631 2.519961 3.078125 5.222667 1.768657 0.000000 7.870421 7.754974 5.114954 5.857836 7.870294 7.959006 9.054699 5.905146 4.224337 5.215173 2.804537 7.357848 5.874420 2.178751 6.758352 5.390279 1.095227 7.154187 5.863809 8.550027 6.731864 8.673517 4.425455 4.989769 6.061461 2.590917 3.130960 8.068395 7.562589 3.075320 2.524373 4.961954 1.768625 1.768227 0.000000 2.786432 2.862886 5.847009 5.024883 6.558393 7.699325 8.335927 4.746297 6.503778 6.322412 6.335585 5.259212 3.419352 7.554308 2.152826 3.857694 7.830260 1.081591 3.402991 7.030781 2.154271 8.627761 7.554819 6.543579 7.112988 6.515989 5.401301 4.714285 5.559826 7.649576 8.452330 4.938817 8.809574 7.138888 7.999694 0.000000 5.627189 2.880085 4.724838 5.654014 6.829634 7.333441 8.934694 4.678279 5.497717 6.343829 4.939392 5.497311 3.419590 6.236521 3.863268 2.153050 6.272935 3.403409 1.082340 7.898716 2.154407 8.567565 6.236530 6.810273 7.207456 4.352601 4.483005 5.739583 5.175909 6.930772 6.824580 2.468664 7.341567 5.971438 5.847116 4.299293 0.000000 3.872460 8.778884 4.424472 3.091190 2.131973 3.237279 2.154721 3.535050 4.810501 3.715934 6.056903 2.833774 4.635987 6.968798 4.804396 5.906461 8.285406 6.136118 7.042259 1.078606 7.120243 3.160184 5.253347 4.321126 3.253385 6.726162 5.945056 2.627925 3.784002 6.597027 7.302865 6.163803 9.005060 8.241875 8.824501 6.545257 8.003394 0.000000 7.435477 11.132150 4.882236 5.308587 3.135984 2.101434 2.155278 5.196846 5.138142 4.882346 6.648768 4.483314 6.670088 7.293991 7.579949 7.355951 8.803276 8.909789 8.714472 3.143987 9.396154 1.079508 4.689734 5.726646 3.945413 7.001630 7.205200 5.171299 4.685762 7.192583 6.992184 6.960620 9.368547 9.266622 9.115013 9.660878 9.340140 4.173875 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097240 0.1630220 0.1249884 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= 602 RedAO= T EigKep= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27079251527 -1817.27079252 1 1.811335840924e+03 -8.567737277874e+03 2.793175582921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.56D+02 5.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.14D+01 7.40D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.23D-01 4.55D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.75D-03 2.86D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.11D-06 2.56D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.35D-08 1.11D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.98D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.24D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.892 -4.067 255.798 -15.546 -39.253 269.273 389.093 -7.446 277.307 -18.059 -54.705 323.647 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133862.299S Sun Sep 12 21:09:00 2021 8.33696927e-01 1.16619166e+00 -8.43519036e-02 3.65892207e+02 -4.06675177e+00 2.55797659e+02 -1.55462368e+01 -3.92530094e+01 2.69272740e+02 -14.9328 -10.3739 -8.9318 0.0029 0.0029 0.0030 23.9053 28.8402 38.9451 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5444 28.6621 38.5792 50.7069 60.2196 77.8934 90.5852 109.5249 134.2516 153.2923 157.2539 169.1011 174.9388 201.3603 245.0220 252.8867 258.0692 290.8011 326.8641 336.8457 370.9316 389.9384 400.5931 434.0165 461.6385 466.1600 498.6303 524.6498 576.0600 639.1654 669.4589 679.7609 690.8100 715.8099 741.4503 747.6877 777.2006 793.9894 808.2987 843.9119 862.2153 877.7145 880.9290 884.3849 897.8731 912.9373 924.9610 946.6906 967.6727 983.6290 989.0379 1009.9920 1020.0668 1027.7286 1056.8814 1060.1069 1073.0567 1087.5071 1116.6828 1128.4769 1142.1912 1150.5381 1167.8634 1176.8289 1205.6675 1227.2059 1233.6513 1246.3745 1264.7260 1287.3360 1288.2128 1297.4335 1307.5969 1328.2780 1338.2255 1351.1092 1377.9188 1385.1999 1389.5064 1400.6232 1405.8305 1408.8114 1411.1816 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0.000001186 0.000003277 -0.000008126 -0.000003982 0.000001177 -0.000000501 -0.000010291 0.000003500 -0.000001899 -0.000007559 0.000002811 0.000007248 -0.000004232 0.000004858 0.000004914 -0.000013281 0.000006663 0.000000912 -0.000005790 0.000003154 -0.000008533 -0.000008845 0.000003279 -0.000005326 0.000017706 -0.000000900 -0.000006152 0.000009128 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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 propiconazole_RR CONF91 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 37 38 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2146.0076494782 39 39 39 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 -0.0476612868 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384143 0.000000 4.600967 6.707878 0.000000 3.023617 6.750751 2.275287 0.000000 4.403380 8.205485 2.917016 2.847224 0.000000 5.704797 9.064844 3.134341 3.771374 1.360678 0.000000 5.819410 10.240857 4.629790 4.123800 2.190701 2.258960 0.000000 3.214828 6.097233 1.414700 1.423323 2.485331 3.297497 4.367522 0.000000 5.145240 7.417946 1.449463 2.323234 3.701474 3.836763 4.880261 2.335987 0.000000 4.436918 7.791219 2.293838 1.441492 3.269532 3.745026 4.062415 2.324523 1.523745 0.000000 5.533227 6.857365 2.463973 3.150053 5.090343 5.312752 6.360883 3.190976 1.526315 2.572184 0.000000 3.469940 6.777964 2.389558 2.456255 1.450882 2.462615 3.600355 1.545937 3.520434 3.339258 4.627894 0.000000 2.780485 4.562992 2.440495 2.424321 3.813000 4.680236 5.792254 1.535503 3.323247 3.503872 3.548894 2.517311 0.000000 6.690092 8.061079 3.822903 4.199997 6.199570 6.311084 7.094218 4.563849 2.548716 3.258640 1.532155 5.960712 5.008543 0.000000 1.766610 4.013220 3.759703 3.003409 4.533574 5.625202 6.377145 2.595152 4.484928 4.316405 4.603439 3.247021 1.401115 5.939342 0.000000 4.048486 4.016327 2.746226 3.569516 4.753377 5.349575 6.814919 2.525238 3.659302 4.331977 3.523231 3.461644 1.398210 5.013292 2.388349 0.000000 7.442034 7.954866 5.000222 5.353791 7.556875 7.731621 8.573618 5.656069 3.909882 4.629250 2.543308 7.139981 5.748106 1.530081 6.540218 5.523552 0.000000 2.683180 2.720030 4.871319 4.331482 5.858479 6.907878 7.750827 3.874896 5.586265 5.572011 5.419157 4.504266 2.443003 6.716706 1.393051 2.776112 7.047379 0.000000 4.545105 2.730540 4.128092 4.747476 6.029987 6.679343 8.117319 3.827287 4.939319 5.584866 4.526809 4.661143 2.442411 5.904844 2.780943 1.390213 6.106070 2.421589 0.000000 4.519383 9.011814 3.935765 3.143128 1.346267 2.211140 1.324940 3.343596 4.377047 3.496025 5.767718 2.514782 4.653520 6.687310 5.115450 5.778423 8.083550 6.478876 7.019028 0.000000 3.985516 1.761891 4.997064 5.033273 6.480678 7.344121 8.508944 4.335417 5.754050 6.090351 5.366755 5.069548 2.801142 6.682972 2.393041 2.388554 6.833442 1.388541 1.388498 7.299879 0.000000 6.365536 10.204616 4.164819 4.370071 2.094824 1.321013 1.362582 4.270472 4.533302 4.139919 6.058853 3.493704 5.734345 6.836839 6.568074 6.526778 8.330102 7.909246 7.871749 2.101970 8.465623 0.000000 6.135498 8.361884 2.041075 3.230346 3.967965 3.727225 4.859041 3.181834 1.091654 2.178533 2.167329 4.081327 4.284847 2.744260 5.507939 4.497214 4.182852 6.615026 5.788651 4.639201 6.713233 4.297603 0.000000 4.721855 8.064557 3.239172 2.053357 4.260803 4.779096 4.796570 3.195000 2.205370 1.089467 2.707369 4.309176 4.111505 2.961133 4.725504 4.927537 4.217377 5.885525 6.052678 4.280010 6.446534 5.031776 2.815645 0.000000 4.966104 8.700667 2.768324 2.089096 2.859701 3.153142 3.147448 2.856092 2.179277 1.093643 3.478782 3.405342 4.255020 4.013947 5.060665 5.133739 5.477017 6.389579 6.448145 2.859667 6.967542 3.260257 2.380737 1.786007 0.000000 6.058647 6.604607 2.607134 3.894091 5.484207 5.576008 6.943428 3.548883 2.134355 3.467588 1.095087 4.894772 3.694163 2.159593 4.866174 3.253683 2.777088 5.524338 4.155365 6.351214 5.205962 6.466229 2.536875 3.763942 4.290990 0.000000 4.781618 6.036207 2.775780 2.867083 5.228566 5.708968 6.616305 3.021336 2.153255 2.726241 1.095694 4.561231 3.009794 2.168752 3.831407 3.098307 2.779283 4.548077 3.945231 5.840882 4.577020 6.488947 3.063677 2.711699 3.786030 1.760927 0.000000 2.773325 6.554000 3.333805 2.803217 2.064975 3.283091 3.939852 2.176703 4.378222 3.963456 5.363861 1.088009 2.692245 6.694563 2.924865 3.811562 7.800908 4.134318 4.808937 2.691047 4.922253 4.130008 5.046772 4.799025 4.062608 5.689307 5.106930 0.000000 4.221656 6.690664 2.577429 3.371515 2.074477 2.599788 4.232410 2.159922 3.937052 4.120316 4.968317 1.089258 2.799850 6.376180 3.667714 3.344623 7.497929 4.733177 4.480833 3.324402 5.053593 3.825585 4.372518 5.138742 4.199054 5.000077 4.992563 1.772380 0.000000 6.506697 8.496320 4.172280 3.994644 6.144484 6.355747 6.782101 4.687911 2.787999 2.953074 2.165447 6.043914 5.258867 1.096018 6.038273 5.530782 2.157115 6.905914 6.463494 6.412876 7.077835 6.710766 3.041294 2.335200 3.643037 3.066838 2.527653 6.692752 6.623749 0.000000 7.479388 8.885383 4.050997 4.776231 6.356065 6.232531 7.101612 5.030619 2.769556 3.647168 2.157396 6.286770 5.660005 1.096834 6.723402 5.598893 2.160932 7.563262 6.571528 6.876388 7.477226 6.689161 2.514769 3.504677 4.168031 2.499339 3.068159 7.133021 6.615337 1.755943 0.000000 4.913934 4.867691 2.326935 3.818256 4.712311 5.035621 6.731940 2.681387 3.261038 4.262484 3.161083 3.594906 2.136723 4.640951 3.367980 1.081125 5.218813 3.857236 2.137410 5.850547 3.367949 6.245698 3.904231 4.943210 4.990638 2.646256 3.076313 4.207550 3.315041 5.302782 5.046360 0.000000 8.342218 8.965162 5.927858 6.182571 8.367075 8.484562 9.189375 6.606442 4.722376 5.321171 3.498042 8.066478 6.787288 2.180902 7.547689 6.612334 1.094290 8.068223 7.192309 8.801257 7.888533 8.968750 4.850402 4.781060 6.070039 3.779841 3.787898 8.737048 8.463596 2.498768 2.503126 6.292003 0.000000 6.943337 7.302966 5.209259 5.232466 7.695376 8.052623 8.800454 5.610935 4.233772 4.749203 2.809448 7.146514 5.483920 2.178464 6.070140 5.317438 1.095185 6.448959 5.740932 8.175269 6.281462 8.686227 4.743839 4.242354 5.707197 3.144709 2.598589 7.675726 7.566631 2.519961 3.078125 5.222667 1.768657 0.000000 7.870421 7.754974 5.114954 5.857836 7.870294 7.959006 9.054699 5.905146 4.224337 5.215173 2.804537 7.357848 5.874420 2.178751 6.758352 5.390279 1.095227 7.154187 5.863809 8.550027 6.731864 8.673517 4.425455 4.989769 6.061461 2.590917 3.130960 8.068395 7.562589 3.075320 2.524373 4.961954 1.768625 1.768227 0.000000 2.786432 2.862886 5.847009 5.024883 6.558393 7.699325 8.335927 4.746297 6.503778 6.322412 6.335585 5.259212 3.419352 7.554308 2.152826 3.857694 7.830260 1.081591 3.402991 7.030781 2.154271 8.627761 7.554819 6.543579 7.112988 6.515989 5.401301 4.714285 5.559826 7.649576 8.452330 4.938817 8.809574 7.138888 7.999694 0.000000 5.627189 2.880085 4.724838 5.654014 6.829634 7.333441 8.934694 4.678279 5.497717 6.343829 4.939392 5.497311 3.419590 6.236521 3.863268 2.153050 6.272935 3.403409 1.082340 7.898716 2.154407 8.567565 6.236530 6.810273 7.207456 4.352601 4.483005 5.739583 5.175909 6.930772 6.824580 2.468664 7.341567 5.971438 5.847116 4.299293 0.000000 3.872460 8.778884 4.424472 3.091190 2.131973 3.237279 2.154721 3.535050 4.810501 3.715934 6.056903 2.833774 4.635987 6.968798 4.804396 5.906461 8.285406 6.136118 7.042259 1.078606 7.120243 3.160184 5.253347 4.321126 3.253385 6.726162 5.945056 2.627925 3.784002 6.597027 7.302865 6.163803 9.005060 8.241875 8.824501 6.545257 8.003394 0.000000 7.435477 11.132150 4.882236 5.308587 3.135984 2.101434 2.155278 5.196846 5.138142 4.882346 6.648768 4.483314 6.670088 7.293991 7.579949 7.355951 8.803276 8.909789 8.714472 3.143987 9.396154 1.079508 4.689734 5.726646 3.945413 7.001630 7.205200 5.171299 4.685762 7.192583 6.992184 6.960620 9.368547 9.266622 9.115013 9.660878 9.340140 4.173875 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097240 0.1630220 0.1249884 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= 602 RedAO= T EigKep= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27079251549 -1817.27079251534 0.000000000154 -1817.27079252 2 1.811335840846e+03 -8.567737276804e+03 2.793175581928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2218.300S Sun Sep 12 21:11:30 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Wavefunction propiconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2707925 RMSD=4.329e-09 Dipole=-1.1850914,-0.8064748,0.0855836 Quadrupole=10.8462033,-13.1924968,2.3462935,-8.0239017,-1.2437125,-2.3353157 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8950472571 -0.7186148703 -2.084916949 0 0.5034788063 -5.4514321362 0.0721575703 0 -0.7700193713 1.0314721241 1.2322367593 0 -0.1621075082 1.1874708848 -0.9547796293 0 1.6023454674 2.6533389858 0.7318200157 0 1.1780339247 3.4280036531 1.7668555073 0 1.7529092758 4.7126643822 -0.0000812114 0 0.217959622 0.6348261709 0.3006010009 0 -1.9226372108 1.544326869 0.5185176205 0 -1.2627392321 2.0933190232 -0.7404263022 0 -2.9680682715 0.4587016351 0.2774193925 0 1.571094019 1.2037907048 0.7856043449 0 0.3118150178 -0.8940969282 0.1940477854 0 -4.2975142797 1.0164296495 -0.2412434477 0 1.0187487943 -1.5702113214 -0.8090665292 0 -0.3113177296 -1.67550062 1.1718546828 0 -5.3402884976 -0.0808902724 -0.4640843155 0 1.0796080435 -2.9610790882 -0.8577791987 0 -0.2645871878 -3.0648108603 1.1538054055 0 1.935719082 3.4376140061 -0.3103933924 0 0.4307572676 -3.6919467506 0.1285628603 0 1.289886814 4.6508961308 1.2799283753 0 -2.3321445205 2.3419932147 1.1412058447 0 -1.8963588316 2.0581715072 -1.6259937856 0 -0.8913493896 3.111060076 -0.5910045739 0 -3.1365217135 -0.0624973038 1.2256762701 0 -2.5683488135 -0.2793336469 -0.4269053461 0 2.3819758527 0.826895682 0.1657787606 0 1.736572661 0.8893851602 1.8152880582 0 -4.1332106373 1.5571203082 -1.180346111 0 -4.684133592 1.7510630263 0.475614208 0 -0.8521748635 -1.1760193742 1.9635764961 0 -6.2843847613 0.335430791 -0.8285413299 0 -4.9911288258 -0.8122181557 -1.2007501468 0 -5.5499181866 -0.6201776377 0.465833199 0 1.6243933888 -3.457459442 -1.6493941939 0 -0.7612366679 -3.642665628 1.9224942184 0 2.2944244057 3.0409713254 -1.2470878746 0 1.0375365925 5.5224474114 1.8647828068 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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 propiconazole_RR CONF91 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 37 38 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2146.0076494782 39 39 39 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 -0.0476612868 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384143 0.000000 4.600967 6.707878 0.000000 3.023617 6.750751 2.275287 0.000000 4.403380 8.205485 2.917016 2.847224 0.000000 5.704797 9.064844 3.134341 3.771374 1.360678 0.000000 5.819410 10.240857 4.629790 4.123800 2.190701 2.258960 0.000000 3.214828 6.097233 1.414700 1.423323 2.485331 3.297497 4.367522 0.000000 5.145240 7.417946 1.449463 2.323234 3.701474 3.836763 4.880261 2.335987 0.000000 4.436918 7.791219 2.293838 1.441492 3.269532 3.745026 4.062415 2.324523 1.523745 0.000000 5.533227 6.857365 2.463973 3.150053 5.090343 5.312752 6.360883 3.190976 1.526315 2.572184 0.000000 3.469940 6.777964 2.389558 2.456255 1.450882 2.462615 3.600355 1.545937 3.520434 3.339258 4.627894 0.000000 2.780485 4.562992 2.440495 2.424321 3.813000 4.680236 5.792254 1.535503 3.323247 3.503872 3.548894 2.517311 0.000000 6.690092 8.061079 3.822903 4.199997 6.199570 6.311084 7.094218 4.563849 2.548716 3.258640 1.532155 5.960712 5.008543 0.000000 1.766610 4.013220 3.759703 3.003409 4.533574 5.625202 6.377145 2.595152 4.484928 4.316405 4.603439 3.247021 1.401115 5.939342 0.000000 4.048486 4.016327 2.746226 3.569516 4.753377 5.349575 6.814919 2.525238 3.659302 4.331977 3.523231 3.461644 1.398210 5.013292 2.388349 0.000000 7.442034 7.954866 5.000222 5.353791 7.556875 7.731621 8.573618 5.656069 3.909882 4.629250 2.543308 7.139981 5.748106 1.530081 6.540218 5.523552 0.000000 2.683180 2.720030 4.871319 4.331482 5.858479 6.907878 7.750827 3.874896 5.586265 5.572011 5.419157 4.504266 2.443003 6.716706 1.393051 2.776112 7.047379 0.000000 4.545105 2.730540 4.128092 4.747476 6.029987 6.679343 8.117319 3.827287 4.939319 5.584866 4.526809 4.661143 2.442411 5.904844 2.780943 1.390213 6.106070 2.421589 0.000000 4.519383 9.011814 3.935765 3.143128 1.346267 2.211140 1.324940 3.343596 4.377047 3.496025 5.767718 2.514782 4.653520 6.687310 5.115450 5.778423 8.083550 6.478876 7.019028 0.000000 3.985516 1.761891 4.997064 5.033273 6.480678 7.344121 8.508944 4.335417 5.754050 6.090351 5.366755 5.069548 2.801142 6.682972 2.393041 2.388554 6.833442 1.388541 1.388498 7.299879 0.000000 6.365536 10.204616 4.164819 4.370071 2.094824 1.321013 1.362582 4.270472 4.533302 4.139919 6.058853 3.493704 5.734345 6.836839 6.568074 6.526778 8.330102 7.909246 7.871749 2.101970 8.465623 0.000000 6.135498 8.361884 2.041075 3.230346 3.967965 3.727225 4.859041 3.181834 1.091654 2.178533 2.167329 4.081327 4.284847 2.744260 5.507939 4.497214 4.182852 6.615026 5.788651 4.639201 6.713233 4.297603 0.000000 4.721855 8.064557 3.239172 2.053357 4.260803 4.779096 4.796570 3.195000 2.205370 1.089467 2.707369 4.309176 4.111505 2.961133 4.725504 4.927537 4.217377 5.885525 6.052678 4.280010 6.446534 5.031776 2.815645 0.000000 4.966104 8.700667 2.768324 2.089096 2.859701 3.153142 3.147448 2.856092 2.179277 1.093643 3.478782 3.405342 4.255020 4.013947 5.060665 5.133739 5.477017 6.389579 6.448145 2.859667 6.967542 3.260257 2.380737 1.786007 0.000000 6.058647 6.604607 2.607134 3.894091 5.484207 5.576008 6.943428 3.548883 2.134355 3.467588 1.095087 4.894772 3.694163 2.159593 4.866174 3.253683 2.777088 5.524338 4.155365 6.351214 5.205962 6.466229 2.536875 3.763942 4.290990 0.000000 4.781618 6.036207 2.775780 2.867083 5.228566 5.708968 6.616305 3.021336 2.153255 2.726241 1.095694 4.561231 3.009794 2.168752 3.831407 3.098307 2.779283 4.548077 3.945231 5.840882 4.577020 6.488947 3.063677 2.711699 3.786030 1.760927 0.000000 2.773325 6.554000 3.333805 2.803217 2.064975 3.283091 3.939852 2.176703 4.378222 3.963456 5.363861 1.088009 2.692245 6.694563 2.924865 3.811562 7.800908 4.134318 4.808937 2.691047 4.922253 4.130008 5.046772 4.799025 4.062608 5.689307 5.106930 0.000000 4.221656 6.690664 2.577429 3.371515 2.074477 2.599788 4.232410 2.159922 3.937052 4.120316 4.968317 1.089258 2.799850 6.376180 3.667714 3.344623 7.497929 4.733177 4.480833 3.324402 5.053593 3.825585 4.372518 5.138742 4.199054 5.000077 4.992563 1.772380 0.000000 6.506697 8.496320 4.172280 3.994644 6.144484 6.355747 6.782101 4.687911 2.787999 2.953074 2.165447 6.043914 5.258867 1.096018 6.038273 5.530782 2.157115 6.905914 6.463494 6.412876 7.077835 6.710766 3.041294 2.335200 3.643037 3.066838 2.527653 6.692752 6.623749 0.000000 7.479388 8.885383 4.050997 4.776231 6.356065 6.232531 7.101612 5.030619 2.769556 3.647168 2.157396 6.286770 5.660005 1.096834 6.723402 5.598893 2.160932 7.563262 6.571528 6.876388 7.477226 6.689161 2.514769 3.504677 4.168031 2.499339 3.068159 7.133021 6.615337 1.755943 0.000000 4.913934 4.867691 2.326935 3.818256 4.712311 5.035621 6.731940 2.681387 3.261038 4.262484 3.161083 3.594906 2.136723 4.640951 3.367980 1.081125 5.218813 3.857236 2.137410 5.850547 3.367949 6.245698 3.904231 4.943210 4.990638 2.646256 3.076313 4.207550 3.315041 5.302782 5.046360 0.000000 8.342218 8.965162 5.927858 6.182571 8.367075 8.484562 9.189375 6.606442 4.722376 5.321171 3.498042 8.066478 6.787288 2.180902 7.547689 6.612334 1.094290 8.068223 7.192309 8.801257 7.888533 8.968750 4.850402 4.781060 6.070039 3.779841 3.787898 8.737048 8.463596 2.498768 2.503126 6.292003 0.000000 6.943337 7.302966 5.209259 5.232466 7.695376 8.052623 8.800454 5.610935 4.233772 4.749203 2.809448 7.146514 5.483920 2.178464 6.070140 5.317438 1.095185 6.448959 5.740932 8.175269 6.281462 8.686227 4.743839 4.242354 5.707197 3.144709 2.598589 7.675726 7.566631 2.519961 3.078125 5.222667 1.768657 0.000000 7.870421 7.754974 5.114954 5.857836 7.870294 7.959006 9.054699 5.905146 4.224337 5.215173 2.804537 7.357848 5.874420 2.178751 6.758352 5.390279 1.095227 7.154187 5.863809 8.550027 6.731864 8.673517 4.425455 4.989769 6.061461 2.590917 3.130960 8.068395 7.562589 3.075320 2.524373 4.961954 1.768625 1.768227 0.000000 2.786432 2.862886 5.847009 5.024883 6.558393 7.699325 8.335927 4.746297 6.503778 6.322412 6.335585 5.259212 3.419352 7.554308 2.152826 3.857694 7.830260 1.081591 3.402991 7.030781 2.154271 8.627761 7.554819 6.543579 7.112988 6.515989 5.401301 4.714285 5.559826 7.649576 8.452330 4.938817 8.809574 7.138888 7.999694 0.000000 5.627189 2.880085 4.724838 5.654014 6.829634 7.333441 8.934694 4.678279 5.497717 6.343829 4.939392 5.497311 3.419590 6.236521 3.863268 2.153050 6.272935 3.403409 1.082340 7.898716 2.154407 8.567565 6.236530 6.810273 7.207456 4.352601 4.483005 5.739583 5.175909 6.930772 6.824580 2.468664 7.341567 5.971438 5.847116 4.299293 0.000000 3.872460 8.778884 4.424472 3.091190 2.131973 3.237279 2.154721 3.535050 4.810501 3.715934 6.056903 2.833774 4.635987 6.968798 4.804396 5.906461 8.285406 6.136118 7.042259 1.078606 7.120243 3.160184 5.253347 4.321126 3.253385 6.726162 5.945056 2.627925 3.784002 6.597027 7.302865 6.163803 9.005060 8.241875 8.824501 6.545257 8.003394 0.000000 7.435477 11.132150 4.882236 5.308587 3.135984 2.101434 2.155278 5.196846 5.138142 4.882346 6.648768 4.483314 6.670088 7.293991 7.579949 7.355951 8.803276 8.909789 8.714472 3.143987 9.396154 1.079508 4.689734 5.726646 3.945413 7.001630 7.205200 5.171299 4.685762 7.192583 6.992184 6.960620 9.368547 9.266622 9.115013 9.660878 9.340140 4.173875 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097240 0.1630220 0.1249884 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= 602 RedAO= T EigKep= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27079251550 -1817.27079251536 0.000000000131 -1817.27079252 2 1.811335840846e+03 -8.567737276803e+03 2.793175581927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0173 247.11 0.0036 0.000 87 90 -0.42711 89 90 -0.11081 89 91 0.53542 -1817.08641037 2 Singlet-A 5.4201 228.75 0.1063 0.000 86 90 0.11833 87 91 0.13916 88 90 -0.46599 89 90 0.47856 3 Singlet-A 5.5321 224.12 0.0675 0.000 86 90 -0.15109 87 91 0.25682 88 90 0.46681 88 91 -0.10547 89 90 0.40640 4 Singlet-A 5.5861 221.95 0.0148 0.000 86 91 -0.14449 88 91 0.65793 89 91 -0.12986 5 Singlet-A 5.7479 215.70 0.0037 0.000 89 92 0.53634 89 93 0.42473 6 Singlet-A 5.8914 210.45 0.0138 0.000 85 90 0.36633 86 90 0.55582 87 91 0.17876 88 90 0.10349 7 Singlet-A 5.9915 206.94 0.3668 0.000 85 90 0.12179 85 91 0.18965 86 91 0.43865 87 90 -0.35545 89 91 -0.30409 8 Singlet-A 6.0209 205.92 0.0057 0.000 86 91 -0.11432 87 92 0.51277 87 93 0.41581 9 Singlet-A 6.0476 205.01 0.2807 0.000 85 90 0.38606 85 91 -0.20888 86 90 -0.15405 86 91 -0.28581 87 90 -0.19823 87 91 -0.29024 89 90 0.12785 89 91 -0.11639 10 Singlet-A 6.0914 203.54 0.2238 0.000 85 91 -0.26886 86 90 -0.13583 86 91 -0.15290 87 90 -0.23383 87 91 0.44809 88 90 -0.10741 89 90 -0.19890 89 91 -0.14510 89 92 -0.10050 89 93 0.12036 PT64829.100S Sun Sep 12 22:19:25 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Electronic spectrum propiconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2707925 RMSD=4.318e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8950472571 -0.7186148703 -2.084916949 0 0.5034788063 -5.4514321362 0.0721575703 0 -0.7700193713 1.0314721241 1.2322367593 0 -0.1621075082 1.1874708848 -0.9547796293 0 1.6023454674 2.6533389858 0.7318200157 0 1.1780339247 3.4280036531 1.7668555073 0 1.7529092758 4.7126643822 -0.0000812114 0 0.217959622 0.6348261709 0.3006010009 0 -1.9226372108 1.544326869 0.5185176205 0 -1.2627392321 2.0933190232 -0.7404263022 0 -2.9680682715 0.4587016351 0.2774193925 0 1.571094019 1.2037907048 0.7856043449 0 0.3118150178 -0.8940969282 0.1940477854 0 -4.2975142797 1.0164296495 -0.2412434477 0 1.0187487943 -1.5702113214 -0.8090665292 0 -0.3113177296 -1.67550062 1.1718546828 0 -5.3402884976 -0.0808902724 -0.4640843155 0 1.0796080435 -2.9610790882 -0.8577791987 0 -0.2645871878 -3.0648108603 1.1538054055 0 1.935719082 3.4376140061 -0.3103933924 0 0.4307572676 -3.6919467506 0.1285628603 0 1.289886814 4.6508961308 1.2799283753 0 -2.3321445205 2.3419932147 1.1412058447 0 -1.8963588316 2.0581715072 -1.6259937856 0 -0.8913493896 3.111060076 -0.5910045739 0 -3.1365217135 -0.0624973038 1.2256762701 0 -2.5683488135 -0.2793336469 -0.4269053461 0 2.3819758527 0.826895682 0.1657787606 0 1.736572661 0.8893851602 1.8152880582 0 -4.1332106373 1.5571203082 -1.180346111 0 -4.684133592 1.7510630263 0.475614208 0 -0.8521748635 -1.1760193742 1.9635764961 0 -6.2843847613 0.335430791 -0.8285413299 0 -4.9911288258 -0.8122181557 -1.2007501468 0 -5.5499181866 -0.6201776377 0.465833199 0 1.6243933888 -3.457459442 -1.6493941939 0 -0.7612366679 -3.642665628 1.9224942184 0 2.2944244057 3.0409713254 -1.2470878746 0 1.0375365925 5.5224474114 1.8647828068 Gaussian 16 12-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/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 propiconazole_RR CONF91 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 37 38 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2146.0076494782 39 39 39 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 -0.0476612868 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384143 0.000000 4.600967 6.707878 0.000000 3.023617 6.750751 2.275287 0.000000 4.403380 8.205485 2.917016 2.847224 0.000000 5.704797 9.064844 3.134341 3.771374 1.360678 0.000000 5.819410 10.240857 4.629790 4.123800 2.190701 2.258960 0.000000 3.214828 6.097233 1.414700 1.423323 2.485331 3.297497 4.367522 0.000000 5.145240 7.417946 1.449463 2.323234 3.701474 3.836763 4.880261 2.335987 0.000000 4.436918 7.791219 2.293838 1.441492 3.269532 3.745026 4.062415 2.324523 1.523745 0.000000 5.533227 6.857365 2.463973 3.150053 5.090343 5.312752 6.360883 3.190976 1.526315 2.572184 0.000000 3.469940 6.777964 2.389558 2.456255 1.450882 2.462615 3.600355 1.545937 3.520434 3.339258 4.627894 0.000000 2.780485 4.562992 2.440495 2.424321 3.813000 4.680236 5.792254 1.535503 3.323247 3.503872 3.548894 2.517311 0.000000 6.690092 8.061079 3.822903 4.199997 6.199570 6.311084 7.094218 4.563849 2.548716 3.258640 1.532155 5.960712 5.008543 0.000000 1.766610 4.013220 3.759703 3.003409 4.533574 5.625202 6.377145 2.595152 4.484928 4.316405 4.603439 3.247021 1.401115 5.939342 0.000000 4.048486 4.016327 2.746226 3.569516 4.753377 5.349575 6.814919 2.525238 3.659302 4.331977 3.523231 3.461644 1.398210 5.013292 2.388349 0.000000 7.442034 7.954866 5.000222 5.353791 7.556875 7.731621 8.573618 5.656069 3.909882 4.629250 2.543308 7.139981 5.748106 1.530081 6.540218 5.523552 0.000000 2.683180 2.720030 4.871319 4.331482 5.858479 6.907878 7.750827 3.874896 5.586265 5.572011 5.419157 4.504266 2.443003 6.716706 1.393051 2.776112 7.047379 0.000000 4.545105 2.730540 4.128092 4.747476 6.029987 6.679343 8.117319 3.827287 4.939319 5.584866 4.526809 4.661143 2.442411 5.904844 2.780943 1.390213 6.106070 2.421589 0.000000 4.519383 9.011814 3.935765 3.143128 1.346267 2.211140 1.324940 3.343596 4.377047 3.496025 5.767718 2.514782 4.653520 6.687310 5.115450 5.778423 8.083550 6.478876 7.019028 0.000000 3.985516 1.761891 4.997064 5.033273 6.480678 7.344121 8.508944 4.335417 5.754050 6.090351 5.366755 5.069548 2.801142 6.682972 2.393041 2.388554 6.833442 1.388541 1.388498 7.299879 0.000000 6.365536 10.204616 4.164819 4.370071 2.094824 1.321013 1.362582 4.270472 4.533302 4.139919 6.058853 3.493704 5.734345 6.836839 6.568074 6.526778 8.330102 7.909246 7.871749 2.101970 8.465623 0.000000 6.135498 8.361884 2.041075 3.230346 3.967965 3.727225 4.859041 3.181834 1.091654 2.178533 2.167329 4.081327 4.284847 2.744260 5.507939 4.497214 4.182852 6.615026 5.788651 4.639201 6.713233 4.297603 0.000000 4.721855 8.064557 3.239172 2.053357 4.260803 4.779096 4.796570 3.195000 2.205370 1.089467 2.707369 4.309176 4.111505 2.961133 4.725504 4.927537 4.217377 5.885525 6.052678 4.280010 6.446534 5.031776 2.815645 0.000000 4.966104 8.700667 2.768324 2.089096 2.859701 3.153142 3.147448 2.856092 2.179277 1.093643 3.478782 3.405342 4.255020 4.013947 5.060665 5.133739 5.477017 6.389579 6.448145 2.859667 6.967542 3.260257 2.380737 1.786007 0.000000 6.058647 6.604607 2.607134 3.894091 5.484207 5.576008 6.943428 3.548883 2.134355 3.467588 1.095087 4.894772 3.694163 2.159593 4.866174 3.253683 2.777088 5.524338 4.155365 6.351214 5.205962 6.466229 2.536875 3.763942 4.290990 0.000000 4.781618 6.036207 2.775780 2.867083 5.228566 5.708968 6.616305 3.021336 2.153255 2.726241 1.095694 4.561231 3.009794 2.168752 3.831407 3.098307 2.779283 4.548077 3.945231 5.840882 4.577020 6.488947 3.063677 2.711699 3.786030 1.760927 0.000000 2.773325 6.554000 3.333805 2.803217 2.064975 3.283091 3.939852 2.176703 4.378222 3.963456 5.363861 1.088009 2.692245 6.694563 2.924865 3.811562 7.800908 4.134318 4.808937 2.691047 4.922253 4.130008 5.046772 4.799025 4.062608 5.689307 5.106930 0.000000 4.221656 6.690664 2.577429 3.371515 2.074477 2.599788 4.232410 2.159922 3.937052 4.120316 4.968317 1.089258 2.799850 6.376180 3.667714 3.344623 7.497929 4.733177 4.480833 3.324402 5.053593 3.825585 4.372518 5.138742 4.199054 5.000077 4.992563 1.772380 0.000000 6.506697 8.496320 4.172280 3.994644 6.144484 6.355747 6.782101 4.687911 2.787999 2.953074 2.165447 6.043914 5.258867 1.096018 6.038273 5.530782 2.157115 6.905914 6.463494 6.412876 7.077835 6.710766 3.041294 2.335200 3.643037 3.066838 2.527653 6.692752 6.623749 0.000000 7.479388 8.885383 4.050997 4.776231 6.356065 6.232531 7.101612 5.030619 2.769556 3.647168 2.157396 6.286770 5.660005 1.096834 6.723402 5.598893 2.160932 7.563262 6.571528 6.876388 7.477226 6.689161 2.514769 3.504677 4.168031 2.499339 3.068159 7.133021 6.615337 1.755943 0.000000 4.913934 4.867691 2.326935 3.818256 4.712311 5.035621 6.731940 2.681387 3.261038 4.262484 3.161083 3.594906 2.136723 4.640951 3.367980 1.081125 5.218813 3.857236 2.137410 5.850547 3.367949 6.245698 3.904231 4.943210 4.990638 2.646256 3.076313 4.207550 3.315041 5.302782 5.046360 0.000000 8.342218 8.965162 5.927858 6.182571 8.367075 8.484562 9.189375 6.606442 4.722376 5.321171 3.498042 8.066478 6.787288 2.180902 7.547689 6.612334 1.094290 8.068223 7.192309 8.801257 7.888533 8.968750 4.850402 4.781060 6.070039 3.779841 3.787898 8.737048 8.463596 2.498768 2.503126 6.292003 0.000000 6.943337 7.302966 5.209259 5.232466 7.695376 8.052623 8.800454 5.610935 4.233772 4.749203 2.809448 7.146514 5.483920 2.178464 6.070140 5.317438 1.095185 6.448959 5.740932 8.175269 6.281462 8.686227 4.743839 4.242354 5.707197 3.144709 2.598589 7.675726 7.566631 2.519961 3.078125 5.222667 1.768657 0.000000 7.870421 7.754974 5.114954 5.857836 7.870294 7.959006 9.054699 5.905146 4.224337 5.215173 2.804537 7.357848 5.874420 2.178751 6.758352 5.390279 1.095227 7.154187 5.863809 8.550027 6.731864 8.673517 4.425455 4.989769 6.061461 2.590917 3.130960 8.068395 7.562589 3.075320 2.524373 4.961954 1.768625 1.768227 0.000000 2.786432 2.862886 5.847009 5.024883 6.558393 7.699325 8.335927 4.746297 6.503778 6.322412 6.335585 5.259212 3.419352 7.554308 2.152826 3.857694 7.830260 1.081591 3.402991 7.030781 2.154271 8.627761 7.554819 6.543579 7.112988 6.515989 5.401301 4.714285 5.559826 7.649576 8.452330 4.938817 8.809574 7.138888 7.999694 0.000000 5.627189 2.880085 4.724838 5.654014 6.829634 7.333441 8.934694 4.678279 5.497717 6.343829 4.939392 5.497311 3.419590 6.236521 3.863268 2.153050 6.272935 3.403409 1.082340 7.898716 2.154407 8.567565 6.236530 6.810273 7.207456 4.352601 4.483005 5.739583 5.175909 6.930772 6.824580 2.468664 7.341567 5.971438 5.847116 4.299293 0.000000 3.872460 8.778884 4.424472 3.091190 2.131973 3.237279 2.154721 3.535050 4.810501 3.715934 6.056903 2.833774 4.635987 6.968798 4.804396 5.906461 8.285406 6.136118 7.042259 1.078606 7.120243 3.160184 5.253347 4.321126 3.253385 6.726162 5.945056 2.627925 3.784002 6.597027 7.302865 6.163803 9.005060 8.241875 8.824501 6.545257 8.003394 0.000000 7.435477 11.132150 4.882236 5.308587 3.135984 2.101434 2.155278 5.196846 5.138142 4.882346 6.648768 4.483314 6.670088 7.293991 7.579949 7.355951 8.803276 8.909789 8.714472 3.143987 9.396154 1.079508 4.689734 5.726646 3.945413 7.001630 7.205200 5.171299 4.685762 7.192583 6.992184 6.960620 9.368547 9.266622 9.115013 9.660878 9.340140 4.173875 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097240 0.1630220 0.1249884 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= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.89D-07 NBFU= 1024 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 1131 1131 1131 1131 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27533349563 -1817.34126622701 -0.065932731377 -1817.34116760772 0.000098619288 -1817.34174115027 -0.000573542551 -1817.34177788478 -0.000036734502 -1817.34178247001 -0.000004585232 -1817.34178298955 -0.000000519537 -1817.34178302701 -0.000000037463 -1817.34178303269 -0.000000005680 -1817.34178303324 -0.000000000555 -1817.34178303301 0.000000000228 -1817.34178303302 -0.000000000004 -1817.34178303 12 1.811015595607e+03 -8.567866618355e+03 2.793554178200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54246.600S Sun Sep 12 23:16:11 2021 GINC-COPERNICIO PAULAPLA 12-Sep-2021 0 Single Point propiconazole_RR CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.341783 RMSD=6.349e-09 Dipole=-1.1500936,-0.7941461,0.084192 Quadrupole=10.6632544,-13.2571634,2.593909,-7.8270816,-1.1949061,-2.3322178 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8950472571 -0.7186148703 -2.084916949 0 0.5034788063 -5.4514321362 0.0721575703 0 -0.7700193713 1.0314721241 1.2322367593 0 -0.1621075082 1.1874708848 -0.9547796293 0 1.6023454674 2.6533389858 0.7318200157 0 1.1780339247 3.4280036531 1.7668555073 0 1.7529092758 4.7126643822 -0.0000812114 0 0.217959622 0.6348261709 0.3006010009 0 -1.9226372108 1.544326869 0.5185176205 0 -1.2627392321 2.0933190232 -0.7404263022 0 -2.9680682715 0.4587016351 0.2774193925 0 1.571094019 1.2037907048 0.7856043449 0 0.3118150178 -0.8940969282 0.1940477854 0 -4.2975142797 1.0164296495 -0.2412434477 0 1.0187487943 -1.5702113214 -0.8090665292 0 -0.3113177296 -1.67550062 1.1718546828 0 -5.3402884976 -0.0808902724 -0.4640843155 0 1.0796080435 -2.9610790882 -0.8577791987 0 -0.2645871878 -3.0648108603 1.1538054055 0 1.935719082 3.4376140061 -0.3103933924 0 0.4307572676 -3.6919467506 0.1285628603 0 1.289886814 4.6508961308 1.2799283753 0 -2.3321445205 2.3419932147 1.1412058447 0 -1.8963588316 2.0581715072 -1.6259937856 0 -0.8913493896 3.111060076 -0.5910045739 0 -3.1365217135 -0.0624973038 1.2256762701 0 -2.5683488135 -0.2793336469 -0.4269053461 0 2.3819758527 0.826895682 0.1657787606 0 1.736572661 0.8893851602 1.8152880582 0 -4.1332106373 1.5571203082 -1.180346111 0 -4.684133592 1.7510630263 0.475614208 0 -0.8521748635 -1.1760193742 1.9635764961 0 -6.2843847613 0.335430791 -0.8285413299 0 -4.9911288258 -0.8122181557 -1.2007501468 0 -5.5499181866 -0.6201776377 0.465833199 0 1.6243933888 -3.457459442 -1.6493941939 0 -0.7612366679 -3.642665628 1.9224942184 0 2.2944244057 3.0409713254 -1.2470878746 0 1.0375365925 5.5224474114 1.8647828068