Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization prochloraz CONF19 octanol EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940742/Gau-17336.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940742/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF19/opt-b3 #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 prochloraz CONF19 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 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 34.9688527 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 3 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 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7231 1.7228 1.7254 1.4308 1.342 1.2128 1.4666 1.4619 1.3503 1.4162 1.3787 1.3647 1.2974 1.3718 1.5243 1.0866 1.0894 1.5171 1.0893 1.0942 1.5208 1.0934 1.0929 1.0881 1.0892 1.0912 1.0918 1.0903 1.3957 1.3958 1.3567 1.0758 1.0787 1.3854 1.3838 1.0788 1.3835 1.0811 1.3847 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 120.7296 115.1896 123.2096 116.3545 129.199 123.7288 106.707 105.8362 113.4399 110.4832 107.5567 108.96 109.9418 106.2047 115.3198 107.3562 111.2837 109.047 106.9234 106.5693 113.9823 110.4578 106.5202 110.1086 109.5025 105.8928 114.723 111.1888 104.3052 111.663 107.2684 107.0533 124.8169 118.7692 116.3768 112.6654 111.5303 110.5663 108.0751 106.5132 107.211 123.6585 119.0753 117.0477 105.3342 123.0878 131.5607 111.6059 122.2001 126.1803 119.7114 118.3434 121.8867 118.5362 119.0976 122.3468 110.5003 121.8732 127.6256 118.9147 120.186 120.898 118.506 120.3961 121.0976 119.3706 119.3674 121.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 65.4337 -62.471 -177.5228 70.1099 -115.4267 68.1888 -169.1282 -53.6195 -85.2219 37.4612 152.9698 139.6757 17.9321 -98.3251 -65.028 173.2284 56.9712 146.7994 -35.4519 -6.328 171.4207 139.9601 -37.9313 -32.1517 149.9569 -173.8358 4.8096 -0.68 177.9654 174.8983 -6.3682 1.2737 -179.9928 -1.2951 -179.9673 0.8408 -178.8502 64.9379 -59.6428 -174.1936 -58.5827 176.8365 62.2857 -174.5939 60.8253 -53.7255 -68.781 58.8837 175.879 52.0477 179.7124 -63.2924 166.9073 -65.428 51.5672 -67.3736 54.3756 173.5695 57.3937 179.143 -61.6631 173.4357 -64.815 54.3788 -0.5257 176.6474 -175.093 2.0802 1.9541 -176.4306 176.7808 -1.6039 -0.0782 179.5905 -178.5614 1.1074 176.2645 -3.3184 -0.9459 179.4712 -178.3751 1.8384 0.0008 -179.7856 179.1676 -0.7663 -1.2526 178.8135 -178.709 1.2249 1.0759 -178.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2575.0377705102 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= 626 RedAO= T EigKep= 1.12D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.76D-07 NBFU= 624 Berny optimization. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00447 0.00510 0.00660 0.00769 0.01304 0.01499 0.01673 0.01922 0.02218 0.02245 0.02273 0.02294 0.02330 0.02332 0.02402 0.02428 0.02487 0.02574 0.02608 0.02649 0.02786 0.03555 0.03629 0.04008 0.04224 0.04728 0.04835 0.05015 0.05493 0.05529 0.05613 0.05677 0.05931 0.07615 0.08535 0.09423 0.09808 0.11667 0.12164 0.12340 0.13027 0.14567 0.15238 0.15662 0.15985 0.16001 0.16005 0.16007 0.16024 0.16110 0.16156 0.20411 0.21895 0.22517 0.23232 0.23366 0.23572 0.23880 0.24200 0.24763 0.24881 0.25063 0.25191 0.25427 0.25932 0.28613 0.30142 0.30327 0.30893 0.31746 0.33104 0.33275 0.33995 0.34304 0.34466 0.34561 0.34602 0.34728 0.34754 0.34797 0.34923 0.34985 0.35777 0.35847 0.35884 0.35924 0.36058 0.36159 0.36220 0.36565 0.37745 0.40563 0.42227 0.43796 0.44362 0.45365 0.45792 0.47546 0.48032 0.48451 0.49027 0.49807 0.51853 0.54304 0.56952 0.58670 0.66673 0.72302 0.98110 1.50959 -4.70388538e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31523 3.31581 3.32260 2.75018 2.56746 2.31484 2.80139 2.78982 2.56063 2.70440 2.62959 2.59866 2.47498 2.62244 2.89724 2.05322 2.06008 2.87532 2.05768 2.06887 2.88963 2.06855 2.07051 2.05389 2.05942 2.06782 2.06881 2.06666 2.65440 2.65394 2.57505 2.03091 2.03775 2.62733 2.62562 2.03937 2.62330 2.04362 2.62487 2.04346 2.09088 2.02105 2.15496 2.02916 2.25353 2.15925 1.86257 1.84514 1.96789 1.90746 1.87852 1.90397 1.92886 1.87474 1.99565 1.87362 1.92536 1.90456 1.87823 1.88364 1.97951 1.92044 1.86136 1.92146 1.92014 1.85606 1.98589 1.92525 1.80747 1.94999 1.89357 1.89405 2.17708 2.07091 2.03427 1.94866 1.94106 1.93317 1.88304 1.87334 1.88162 2.15952 2.08218 2.03698 1.84094 2.13245 2.30941 1.94723 2.12096 2.21493 2.09513 2.05605 2.13131 2.07750 2.06782 2.13770 1.92865 2.12440 2.23007 2.07085 2.09925 2.11306 2.06521 2.10252 2.11544 2.08015 2.08010 2.12293 1.18850 -1.01885 -3.04267 1.21703 -2.02994 1.10275 -3.05986 -1.02907 -1.60826 0.51232 2.54310 2.42836 0.31299 -1.73523 -1.11198 3.05584 1.00762 2.57659 -0.61203 -0.13260 2.96196 2.42982 -0.66773 -0.55915 2.62649 -3.02113 0.09434 -0.01197 3.10351 3.03917 -0.11430 0.02105 -3.13242 -0.02068 3.13358 0.01271 -3.11729 1.08191 -1.07891 -3.08500 -1.04065 3.08172 1.07563 -3.09806 1.02430 -0.98179 -1.25840 0.93591 3.02321 0.83981 3.03412 -1.16176 2.87945 -1.20942 0.87788 -1.10203 1.00235 3.09446 1.05824 -3.12057 -1.02846 3.09822 -1.08059 1.01152 -0.00608 3.09456 -3.04482 0.05583 0.03342 -3.08826 3.07694 -0.04475 -0.00013 3.12899 -3.11182 0.01729 3.07459 -0.05987 -0.02693 3.12179 -3.11677 0.03054 0.00502 -3.13086 3.12346 -0.01602 -0.02533 3.11839 -3.11282 0.02665 0.02301 -3.12070 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00006 0.00004 -0.00001 0.00005 -0.00005 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00005 0.00004 -0.00003 -0.00000 -0.00000 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00000 -0.00000 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-0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00006 0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00010 -0.00009 0.00002 0.00001 0.00008 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00000 0.00000 0.00002 -0.00006 -0.00003 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00031 -0.00038 -0.00035 0.00029 0.00027 -0.00017 -0.00030 -0.00025 -0.00042 -0.00056 -0.00050 -0.00013 -0.00015 -0.00013 0.00010 0.00008 0.00010 0.00005 0.00016 -0.00021 -0.00010 -0.00009 -0.00020 0.00007 -0.00003 -0.00001 0.00013 -0.00015 -0.00001 0.00001 -0.00007 0.00015 0.00006 -0.00008 0.00001 -0.00003 0.00001 -0.00013 -0.00012 -0.00012 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00006 0.00000 -0.00006 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 -0.00007 0.00013 0.00012 0.00012 0.00014 0.00013 0.00012 0.00013 0.00012 0.00012 -0.00004 -0.00008 -0.00002 -0.00005 0.00013 0.00012 0.00010 0.00009 0.00011 0.00007 -0.00005 -0.00008 -0.00002 -0.00006 0.00002 -0.00002 -0.00010 -0.00003 -0.00010 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00009 0.00006 0.00001 -0.00002 3.31517 3.31577 3.32253 2.75015 2.56750 2.31485 2.80132 2.78981 2.56063 2.70442 2.62957 2.59868 2.47500 2.62243 2.89726 2.05324 2.06010 2.87531 2.05769 2.06888 2.88962 2.06855 2.07051 2.05391 2.05943 2.06782 2.06881 2.06667 2.65443 2.65394 2.57506 2.03091 2.03775 2.62732 2.62564 2.03938 2.62332 2.04363 2.62489 2.04347 2.09093 2.02111 2.15496 2.02918 2.25352 2.15924 1.86256 1.84515 1.96788 1.90744 1.87861 1.90388 1.92888 1.87475 1.99573 1.87363 1.92535 1.90453 1.87820 1.88362 1.97947 1.92047 1.86137 1.92146 1.92016 1.85605 1.98594 1.92525 1.80747 1.95001 1.89351 1.89403 2.17707 2.07091 2.03428 1.94866 1.94106 1.93318 1.88303 1.87335 1.88161 2.15946 2.08220 2.03702 1.84096 2.13245 2.30941 1.94722 2.12097 2.21492 2.09510 2.05611 2.13128 2.07751 2.06785 2.13766 1.92864 2.12443 2.23005 2.07087 2.09925 2.11304 2.06524 2.10252 2.11541 2.08017 2.08011 2.12290 1.18820 -1.01923 -3.04302 1.21732 -2.02967 1.10258 -3.06016 -1.02931 -1.60868 0.51176 2.54261 2.42823 0.31284 -1.73536 -1.11188 3.05591 1.00772 2.57664 -0.61187 -0.13281 2.96186 2.42973 -0.66793 -0.55908 2.62645 -3.02114 0.09447 -0.01212 3.10349 3.03919 -0.11437 0.02120 -3.13236 -0.02076 3.13359 0.01269 -3.11728 1.08179 -1.07902 -3.08512 -1.04067 3.08170 1.07561 -3.09806 1.02431 -0.98178 -1.25846 0.93592 3.02315 0.83979 3.03417 -1.16178 2.87937 -1.20943 0.87780 -1.10190 1.00247 3.09458 1.05837 -3.12044 -1.02833 3.09835 -1.08047 1.01164 -0.00613 3.09448 -3.04483 0.05578 0.03355 -3.08814 3.07703 -0.04465 -0.00002 3.12906 -3.11187 0.01721 3.07458 -0.05993 -0.02691 3.12178 -3.11687 0.03051 0.00492 -3.13088 3.12341 -0.01604 -0.02534 3.11840 -3.11274 0.02671 0.02302 -3.12072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001242 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.607695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7543 1.7547 1.7582 1.4553 1.3586 1.225 1.4824 1.4763 1.355 1.4311 1.3915 1.3752 1.3097 1.3877 1.5332 1.0865 1.0901 1.5216 1.0889 1.0948 1.5291 1.0946 1.0957 1.0869 1.0898 1.0942 1.0948 1.0936 1.4046 1.4044 1.3627 1.0747 1.0783 1.3903 1.3894 1.0792 1.3882 1.0814 1.389 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.7986 115.7976 123.4699 116.2621 129.1177 123.7158 106.7172 105.7187 112.752 109.2893 107.631 109.0892 110.5158 107.4144 114.3421 107.3507 110.3152 109.1231 107.6149 107.9247 113.4174 110.0332 106.648 110.0914 110.0157 106.3446 113.7829 110.3088 103.5602 111.7259 108.4933 108.5213 124.7373 118.6543 116.5553 111.6502 111.2146 110.7624 107.8904 107.3346 107.809 123.7313 119.3002 116.7103 105.4783 122.1805 132.3196 111.568 121.5221 126.9059 120.0419 117.8031 122.1152 119.032 118.4772 122.4813 110.5036 121.719 127.7735 118.6508 120.2783 121.0696 118.3278 120.4653 121.2061 119.1839 119.1812 121.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 68.0962 -58.3756 -174.332 69.7306 -116.3069 63.1829 -175.3169 -58.9613 -92.1467 29.3535 145.709 139.1346 17.9328 -99.4216 -63.7116 175.0867 57.7322 147.6279 -35.067 -7.5973 169.7078 139.2185 -38.2579 -32.037 150.4865 -173.0982 5.4053 -0.6856 177.8179 174.1318 -6.549 1.2061 -179.4747 -1.1849 179.5408 0.7285 -178.6074 61.989 -61.8169 -176.7574 -59.6246 176.5695 61.629 -177.5059 58.6882 -56.2523 -72.1012 53.624 173.2173 48.1173 173.8425 -66.5642 164.9802 -69.2947 50.2987 -63.1416 57.4304 177.2996 60.6326 -178.7954 -58.9262 177.5148 -61.9133 57.956 -0.3486 177.3054 -174.4551 3.1989 1.9148 -176.9444 176.2954 -2.5639 -0.0075 179.2778 -178.2944 0.9909 176.1611 -3.4302 -1.543 178.8657 -178.5777 1.7497 0.2876 -179.385 178.9609 -0.9177 -1.4511 178.6703 -178.3517 1.5268 1.3184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579997885 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.378858 0.000000 5.352499 5.364919 0.000000 3.017478 2.891484 5.856854 0.000000 3.882527 5.863440 6.917137 4.051423 0.000000 4.371644 3.901312 6.021482 3.115081 2.272524 0.000000 4.532463 5.603749 5.456760 4.753064 2.264926 2.351224 0.000000 5.970543 7.482556 5.863822 6.812710 4.048364 4.524835 2.202178 0.000000 5.617102 3.758037 6.072094 4.058873 3.555554 1.466635 2.884953 4.740680 0.000000 4.391290 3.769386 6.924391 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3.999638 5.552104 4.583583 3.933780 6.009417 3.161244 3.695145 6.640492 1.395650 3.802528 5.088521 0.000000 3.976490 1.722775 3.969253 2.360088 5.020338 3.435088 4.579434 6.324415 3.670920 3.662455 5.096896 3.443800 4.227958 6.178489 1.395835 4.129202 5.905413 2.380739 0.000000 5.616578 6.567775 4.590967 6.263283 4.352750 4.237940 2.175026 1.371811 4.282619 5.646495 5.216225 6.160134 3.564002 4.971917 5.339673 1.356705 2.129865 4.851659 5.365141 0.000000 2.674878 4.485504 2.689315 3.674104 4.854015 4.391333 4.169636 5.263969 5.050144 4.999208 6.546550 4.459121 4.324908 7.123362 2.430995 3.547754 5.131677 1.385357 2.763342 4.352240 0.000000 4.492864 2.683553 2.690261 3.640685 5.702398 4.218124 4.746356 6.093840 4.237852 4.791897 5.718176 4.669883 4.803129 6.698911 2.435189 3.912541 5.963010 2.772060 1.383790 4.936809 2.412358 0.000000 3.960053 3.964441 1.725395 4.131552 5.605223 4.618348 4.529576 5.546570 4.878042 5.341550 6.396820 5.060783 4.821617 7.133841 2.791702 3.593417 5.570786 2.384649 2.379294 4.391043 1.383463 1.384656 0.000000 5.810553 4.209554 5.489597 4.679392 3.869052 2.108802 2.506703 4.014486 1.086597 3.395163 2.140205 4.492658 2.678911 2.779521 4.180221 2.386208 3.563620 4.671174 3.857846 3.415766 4.842408 4.064324 4.543092 0.000000 5.747620 2.806027 5.874846 3.754645 4.338123 2.074087 3.746394 5.601707 1.089434 2.653856 2.154790 3.737762 3.297161 3.483310 3.555786 3.723664 4.986299 4.522190 3.076031 4.948196 4.992270 3.723118 4.631497 1.740193 0.000000 5.144014 3.176772 7.135820 2.684980 3.764241 2.067276 4.417987 6.587769 2.455575 1.089260 2.946536 2.136999 3.276822 4.052313 3.328027 4.921150 5.622166 4.448428 3.566982 6.227645 5.454588 4.758873 5.564807 3.489254 2.246279 0.000000 4.999223 4.788952 7.914542 3.370428 2.650328 2.120302 4.054903 6.159594 3.059328 1.094215 3.206301 2.113162 2.683839 3.667028 4.093116 4.997559 4.987632 4.825483 4.754867 6.163186 5.922069 5.869779 6.357767 3.997985 3.436565 1.750310 0.000000 7.009642 4.858698 8.201474 5.034746 4.333670 2.768801 4.486643 6.280971 2.164281 2.808519 1.093410 4.308512 3.701434 2.156837 5.352324 5.102115 5.365456 6.265269 5.312356 6.144242 6.990350 6.147029 6.919184 3.051765 2.502974 2.472820 2.718127 0.000000 7.707087 5.042363 7.723885 5.900441 5.175838 3.400393 4.510943 5.918529 2.113108 4.014412 1.092864 5.466338 4.248478 2.148744 5.850076 4.750577 5.314620 6.679023 5.460627 5.611716 7.085058 5.943614 6.732360 2.437243 2.397100 3.659753 4.212693 1.744804 0.000000 2.636218 4.716700 6.781355 2.087220 2.467972 2.803499 4.022908 6.029759 4.209477 2.168955 5.078477 1.088087 2.820204 5.511935 2.752705 4.753412 4.991920 3.004247 3.992495 5.901076 4.298414 5.051730 5.153240 4.827953 4.431825 3.055711 2.498721 4.915736 6.042063 0.000000 3.990763 4.303239 7.718843 2.000893 3.812029 3.413086 5.302639 7.448856 4.513959 2.114007 5.151167 1.089178 3.985306 5.884112 3.250965 5.964430 6.382466 4.063254 4.220499 7.227662 5.407467 5.530193 6.006136 5.387763 4.442399 2.449770 2.342048 4.658885 6.016990 1.750812 0.000000 6.751908 6.460449 8.321801 5.841263 3.122030 2.898737 3.282203 4.626903 2.903932 3.514712 2.186968 4.833428 2.789320 1.091234 5.963001 4.337486 3.580795 6.372813 6.262109 5.010593 6.976181 6.883252 7.197747 3.249347 3.897837 3.958874 3.119845 2.514692 3.074874 4.896170 5.392470 0.000000 7.372951 6.531980 7.728369 6.527342 4.135572 3.424588 3.188182 3.999047 2.789362 4.485818 2.173435 5.826923 3.384578 1.091816 6.319905 3.782569 3.386321 6.672680 6.295153 4.207609 6.952120 6.596605 6.900191 2.573093 3.766944 4.753436 4.454080 3.073991 2.535716 5.956320 6.555427 1.766965 0.000000 8.297870 7.027882 9.181304 7.026433 4.837152 4.105429 4.599620 5.648442 3.489254 4.676923 2.160271 6.145258 4.326086 1.090307 7.126520 5.357955 4.859037 7.700439 7.143198 5.923170 8.205540 7.687562 8.182883 3.743028 4.294483 4.758306 4.337763 2.509720 2.454672 6.407013 6.623289 1.748118 1.756502 0.000000 4.534883 4.361703 3.538331 4.400218 3.937092 2.882052 2.162729 3.297498 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4.950265 5.668221 4.451751 3.561489 6.268556 5.460341 4.759060 5.563954 3.537637 2.352611 0.000000 5.080525 4.834253 7.975417 3.391031 2.654376 2.121403 4.078752 6.207521 3.088995 1.094799 3.192650 2.126480 2.688942 3.510980 4.125799 5.026943 5.024939 4.876575 4.789808 6.203204 5.970543 5.906553 6.395361 3.988967 3.526135 1.765791 0.000000 7.057127 4.662652 8.160141 4.934744 4.459340 2.784984 4.623542 6.489347 2.167621 2.779746 1.094630 4.272314 3.801853 2.164814 5.264038 5.206243 5.567350 6.237400 5.184124 6.297057 6.963049 6.034069 6.849545 3.056670 2.500737 2.372297 2.751390 0.000000 7.772947 4.981924 7.719105 5.889017 5.238859 3.419737 4.596952 6.064163 2.124510 4.030037 1.095664 5.479123 4.301460 2.164627 5.836781 4.843784 5.436021 6.693860 5.428610 5.738733 7.094453 5.909664 6.715741 2.445889 2.433619 3.667224 4.234377 1.753203 0.000000 2.641116 4.756786 6.763426 2.096968 2.432448 2.762379 3.943787 5.951452 4.184374 2.172727 5.059146 1.086872 2.758643 5.433470 2.730845 4.655101 4.925352 2.973685 3.978969 5.802922 4.258932 5.027128 5.112596 4.780277 4.409387 3.056866 2.539512 4.917162 6.036426 0.000000 3.982425 4.406632 7.772698 2.012308 3.780077 3.430381 5.293731 7.443156 4.567610 2.134180 5.151271 1.089797 3.971938 5.776358 3.269776 5.955827 6.374897 4.065772 4.269692 7.216953 5.417061 5.576480 6.030354 5.438453 4.545524 2.495344 2.369128 4.649701 6.065395 1.766765 0.000000 6.786159 6.346884 8.424601 5.703191 3.116385 2.798938 3.450377 4.947303 2.860648 3.320322 2.184085 4.655488 2.804647 1.094242 5.892921 4.521823 3.854889 6.378324 6.202559 5.282484 7.028486 6.878945 7.239198 3.205583 3.857401 3.754323 2.873632 2.529141 3.084237 4.752144 5.190508 0.000000 7.513227 6.572644 7.970801 6.537027 4.146815 3.417773 3.389322 4.346629 2.810542 4.416303 2.179052 5.777504 3.435961 1.094764 6.394551 4.069612 3.638265 6.807331 6.390946 4.571528 7.136306 6.748172 7.088510 2.601863 3.798914 4.678908 4.317075 3.080952 2.530507 5.895978 6.488180 1.769712 0.000000 8.367070 6.937627 9.339279 6.925749 4.858839 4.069805 4.800130 6.022631 3.504351 4.537522 2.172528 6.015806 4.380471 1.093629 7.098844 5.606830 5.152008 7.747182 7.127151 6.269348 8.303659 7.732265 8.275537 3.777274 4.323729 4.595780 4.145385 2.504883 2.498184 6.306727 6.468201 1.762527 1.768301 0.000000 4.507172 4.410392 3.549909 4.386297 3.951035 2.893308 2.164320 3.317018 2.896071 4.179340 4.324354 4.569902 2.875385 4.829616 3.364325 1.074712 3.243953 3.234552 3.189852 2.232439 2.918442 2.883796 2.708044 2.287559 3.082821 4.548335 4.984301 5.053302 4.696407 4.524878 5.647872 4.902746 4.505890 5.893977 0.000000 5.782078 7.705593 7.319586 6.452446 2.714590 3.982323 2.145790 2.138761 4.584401 5.044467 5.032387 5.621234 2.749320 4.194915 6.125285 3.246984 1.078332 5.770052 6.701892 3.205528 5.981268 6.908357 6.541834 4.199627 5.566257 5.926189 4.975579 5.723562 5.781212 5.047886 6.462911 3.643917 3.716201 5.020568 4.222756 0.000000 6.208941 7.077761 4.206547 6.978858 5.437185 5.192223 3.248100 2.159916 5.103487 6.604070 6.186595 7.014402 4.622296 6.163742 5.914603 2.196144 3.175216 5.338844 5.801877 1.079190 4.567520 5.121075 4.435405 4.152048 5.536075 7.109586 7.191447 7.133731 6.408600 6.699489 8.098678 6.271372 5.400549 7.127601 2.747929 4.193737 0.000000 2.823261 5.612149 2.869131 4.582326 5.293455 5.179423 4.517808 5.202627 5.874231 5.845296 7.370068 5.228542 4.875725 7.870111 3.421147 3.848487 5.246152 2.149113 3.858327 4.345915 1.081440 3.406137 2.155482 5.623692 5.826997 6.377410 6.692066 7.818466 7.919173 4.816081 6.149396 7.609344 7.689537 8.960569 3.478142 6.038849 4.487955 0.000000 5.616032 2.840887 2.872265 4.533685 6.629371 4.911142 5.460881 6.674850 4.572557 5.516400 5.923896 5.567924 5.617461 7.082405 3.424443 4.492541 6.657142 3.864968 2.150198 5.414671 3.406853 1.081354 2.157583 4.439983 3.816048 5.284706 6.588227 6.298145 5.944625 5.986368 6.395629 7.360295 7.037769 7.999224 3.425166 7.592696 5.445505 4.303535 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330743 0.1909243 0.1618841 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2550.7616037356 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 -0.0575952327 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 649 A 626 A 626 1007 649 97 97 2512.3621481548 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 -0.0542007627 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 649 A 626 A 626 1007 649 97 97 2572.7087830649 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 -0.0592446075 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 649 A 626 A 626 1007 649 97 97 2558.0049275101 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 -0.0581611021 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 649 A 626 A 626 1007 649 97 97 2539.8897734298 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 -0.0566017017 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 649 A 626 A 626 1007 649 97 97 2554.1644583566 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 -0.0577485277 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 649 A 626 A 626 1007 649 97 97 2557.2927286359 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 -0.0578603951 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 649 A 626 A 626 1007 649 97 97 2544.8127847636 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 -0.0570729145 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 649 A 626 A 626 1007 649 97 97 2547.3135816854 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 -0.0572535152 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 649 A 626 A 626 1007 649 97 97 2552.0342371063 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 -0.0575712535 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 649 A 626 A 626 1007 649 97 97 2555.2739518302 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 -0.0577681631 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 649 A 626 A 626 1007 649 97 97 2552.5446435544 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 -0.0575625423 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 649 A 626 A 626 1007 649 97 97 2552.8097156596 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 -0.0575848413 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 649 A 626 A 626 1007 649 97 97 2552.9110202998 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 -0.0575941131 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 649 A 626 A 626 1007 649 97 97 2552.9437386869 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 -0.0576024957 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 649 A 626 A 626 1007 649 97 97 2553.3137616914 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 -0.0576284544 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 649 A 626 A 626 1007 649 97 97 2553.3499624225 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 -0.0576319094 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 649 A 626 A 626 1007 649 97 97 2553.3745073503 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 -0.0576343284 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 649 A 626 A 626 1007 649 97 97 2553.5314128115 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 -0.0576466913 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 649 A 626 A 626 1007 649 97 97 2553.5273903299 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 -0.0576436163 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= 626 RedAO= T EigKep= 1.22D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.56D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.32529913068 -2276.52686513714 -0.201566006459 -2276.85552444829 -0.328659311148 -2276.88557525737 -0.030050809089 -2276.91005601151 -0.024480754137 -2276.91062727414 -0.000571262632 -2276.91069784481 -0.000070570670 -2276.91070298819 -0.000005143377 -2276.91070374787 -0.000000759682 -2276.91070384502 -0.000000097145 -2276.91070384852 -0.000000003508 -2276.91070384937 -0.000000000845 -2276.91070384941 -0.000000000040 -2276.91070384956 -0.000000000156 -2276.91070384933 0.000000000235 -2276.91070385 15 2.270575301928e+03 -1.051747488342e+04 3.395012736885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. -2.41047470e-01 -1.92168827e+00 -1.71724626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 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 0.003203080 -0.004677427 0.014135852 -0.005972598 -0.007414872 -0.011988179 0.005393590 0.013857523 -0.003268433 0.003275252 -0.011926083 -0.003240032 0.000073894 -0.009618728 0.016494809 0.001282151 -0.000036156 -0.000172736 0.000045221 -0.002207892 -0.001206153 -0.002708143 0.014194480 0.007191682 0.000222137 0.004439533 -0.008512606 -0.002389708 -0.008290356 -0.002552646 -0.002346711 -0.001878397 -0.002266304 -0.007282274 -0.004522231 0.009311272 -0.000893020 0.002325759 -0.008662456 -0.003131489 0.001164976 0.002309765 0.000968752 0.006688043 -0.000305903 0.007104721 0.000451935 -0.009783546 -0.009582086 -0.006871251 0.011348197 0.000812099 0.003748559 -0.005095696 0.003446687 0.004316388 0.002741384 0.006484090 0.008593381 -0.007873033 0.001923769 0.002920066 0.003445810 -0.000485714 0.001840149 -0.004428280 -0.003036784 -0.007336163 0.001679034 0.000054910 0.000027521 0.001351099 0.000784691 -0.000727394 -0.000210871 0.000812587 0.000433540 -0.000485843 -0.000824448 0.001206513 0.001600808 0.000652682 -0.001329142 0.000367000 -0.000468867 0.000903210 -0.001895991 0.000449206 0.002116560 -0.000670811 0.000796966 -0.001275369 -0.000755176 0.002113842 -0.000780201 0.001537819 0.000953835 0.001825922 0.000128566 -0.002493268 -0.000671999 -0.000622223 -0.000258107 -0.000731729 0.001225489 0.000481810 -0.001478307 -0.000613707 0.000455027 0.000335579 -0.000178802 0.000089145 0.000180221 0.000278411 -0.000006925 0.000203840 -0.000357571 0.016494809 0.004907500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.91495339330 -2276.91497150086 -0.000018107563 -2276.91497150995 -0.000000009087 -2276.91497166541 -0.000000155463 -2276.91497167701 -0.000000011599 -2276.91497167855 -0.000000001538 -2276.91497167885 -0.000000000299 -2276.91497167883 0.000000000015 -2276.91497167865 0.000000000184 -2276.91497167901 -0.000000000358 -2276.91497168 10 2.269890285776e+03 -1.047383795058e+04 3.373566427753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT224420.400S Fri Dec 10 08:42:46 2021 -3.25433152e-01 -1.98735177e+00 -1.67241148e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.9149717 3.069E-9 8.708E-6 8.315115,-4.4385326,-3.8765824,10.0950206,7.6530399,-7.99669 C01 [X(C15H16Cl3N3O2)] -0.8712382 -1.2279164 -2.1414012 -0.000005009 0.000007537 -0.000003978 0.000002624 -0.000001321 0.000009088 -0.000002842 -0.000014574 0.000001079 -0.000000687 -0.000011347 0.000033078 -0.000005515 -0.000003233 0.000000995 -0.000032311 -0.000006694 -0.000002576 -0.000013019 0.000016767 -0.000012308 0.000003382 0.000005299 -0.000015895 0.000021230 -0.000005576 0.000008953 0.000011964 0.000002882 0.000002990 -0.000005263 0.000000407 -0.000005277 -0.000008322 -0.000001937 -0.000009507 0.000021966 0.000002069 -0.000008139 0.000004445 -0.000001258 -0.000003758 0.000000448 0.000014550 -0.000020787 0.000004838 -0.000004336 0.000016421 0.000000564 -0.000000500 -0.000000394 0.000015420 0.000001152 0.000023238 -0.000008459 -0.000016113 -0.000002824 -0.000006785 0.000013971 -0.000005443 -0.000007714 -0.000005817 0.000007159 0.000007776 -0.000005060 0.000002620 0.000003181 0.000014255 -0.000005780 -0.000006184 -0.000000187 0.000000324 0.000004657 -0.000003056 -0.000007427 -0.000000550 -0.000002870 0.000005785 -0.000000244 0.000000524 0.000006531 -0.000000250 -0.000000172 -0.000000406 0.000002221 -0.000004347 -0.000004528 -0.000001258 0.000004186 0.000010838 -0.000008495 -0.000001261 0.000005321 0.000000134 0.000003120 -0.000003159 0.000000709 0.000001418 -0.000005997 -0.000000997 0.000001539 -0.000005273 0.000003621 -0.000003225 -0.000001924 -0.000003813 0.000005504 -0.000005094 0.000002304 0.000000601 -0.000008736 -0.000000925 0.000001482 0.000002337 0.000007156 -0.000004380 0.000002453 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization prochloraz CONF19 octanol EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF19 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF19/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7543 1.7547 1.7582 1.4553 1.3586 1.225 1.4824 1.4763 1.355 1.4311 1.3915 1.3752 1.3097 1.3877 1.5332 1.0865 1.0901 1.5216 1.0889 1.0948 1.5291 1.0946 1.0957 1.0869 1.0898 1.0942 1.0948 1.0936 1.4046 1.4044 1.3627 1.0747 1.0783 1.3903 1.3894 1.0792 1.3882 1.0814 1.389 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 119.7986 115.7976 123.4699 116.2621 129.1177 123.7158 106.7172 105.7187 112.752 109.2893 107.631 109.0892 110.5158 107.4144 114.3421 107.3507 110.3152 109.1231 107.6149 107.9247 113.4174 110.0332 106.648 110.0914 110.0157 106.3446 113.7829 110.3088 103.5602 111.7259 108.4933 108.5213 124.7373 118.6543 116.5553 111.6502 111.2146 110.7624 107.8904 107.3346 107.809 123.7313 119.3002 116.7103 105.4783 122.1805 132.3196 111.568 121.5221 126.9059 120.0419 117.8031 122.1152 119.032 118.4772 122.4813 110.5036 121.719 127.7735 118.6508 120.2783 121.0696 118.3278 120.4653 121.2061 119.1839 119.1812 121.6348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 68.0962 -58.3756 -174.332 69.7306 -116.3069 63.1829 -175.3169 -58.9613 -92.1467 29.3535 145.709 139.1346 17.9328 -99.4216 -63.7116 175.0867 57.7322 147.6279 -35.067 -7.5973 169.7078 139.2185 -38.2579 -32.037 150.4865 -173.0982 5.4053 -0.6856 177.8179 174.1318 -6.549 1.2061 -179.4747 -1.1849 179.5408 0.7285 -178.6074 61.989 -61.8169 -176.7574 -59.6246 176.5695 61.629 -177.5059 58.6882 -56.2523 -72.1012 53.624 173.2173 48.1173 173.8425 -66.5642 164.9802 -69.2947 50.2987 -63.1416 57.4304 177.2996 60.6326 -178.7954 -58.9262 177.5148 -61.9133 57.956 -0.3486 177.3054 -174.4551 3.1989 1.9148 -176.9444 176.2954 -2.5639 -0.0075 179.2778 -178.2944 0.9909 176.1611 -3.4302 -1.543 178.8657 -178.5777 1.7497 0.2876 -179.385 178.9609 -0.9177 -1.4511 178.6703 -178.3517 1.5268 1.3184 -178.8031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00257 0.00286 0.00354 0.00502 0.00586 0.00658 0.00755 0.01112 0.01312 0.01642 0.01690 0.01763 0.02045 0.02139 0.02327 0.02543 0.02586 0.02725 0.02855 0.03028 0.03567 0.03680 0.03849 0.04174 0.04270 0.04400 0.04524 0.04584 0.04669 0.05109 0.05619 0.05883 0.06041 0.06231 0.07086 0.07781 0.08318 0.08805 0.09921 0.10422 0.10603 0.10630 0.11053 0.11473 0.11606 0.12020 0.12097 0.12960 0.13894 0.14205 0.15475 0.15682 0.15737 0.15858 0.15908 0.16915 0.18444 0.19373 0.20026 0.20627 0.21658 0.21766 0.22863 0.23444 0.23600 0.24086 0.24987 0.25189 0.25286 0.25822 0.26588 0.28008 0.28663 0.29409 0.30191 0.31471 0.32453 0.32551 0.32956 0.33140 0.33229 0.33464 0.33756 0.34118 0.34210 0.34624 0.35039 0.35201 0.36381 0.36443 0.36833 0.36899 0.37040 0.37451 0.37834 0.38004 0.39421 0.39897 0.42716 0.43263 0.44093 0.45923 0.46501 0.46694 0.50289 0.52592 0.54550 0.57750 0.59988 0.77395 1.58463 Angle between quadratic step and forces= 69.74 degrees. 1 2 0.00066773 0.00000043 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31523 3.31581 3.32260 2.75018 2.56746 2.31484 2.80139 2.78982 2.56063 2.70440 2.62959 2.59866 2.47498 2.62244 2.89724 2.05322 2.06008 2.87532 2.05768 2.06887 2.88963 2.06855 2.07051 2.05389 2.05942 2.06782 2.06881 2.06666 2.65440 2.65394 2.57505 2.03091 2.03775 2.62733 2.62562 2.03937 2.62330 2.04362 2.62487 2.04346 2.09088 2.02105 2.15496 2.02916 2.25353 2.15925 1.86257 1.84514 1.96789 1.90746 1.87852 1.90397 1.92886 1.87474 1.99565 1.87362 1.92536 1.90456 1.87823 1.88364 1.97951 1.92044 1.86136 1.92146 1.92014 1.85606 1.98589 1.92525 1.80747 1.94999 1.89357 1.89405 2.17708 2.07091 2.03427 1.94866 1.94106 1.93317 1.88304 1.87334 1.88162 2.15952 2.08218 2.03698 1.84094 2.13245 2.30941 1.94723 2.12096 2.21493 2.09513 2.05605 2.13131 2.07750 2.06782 2.13770 1.92865 2.12440 2.23007 2.07085 2.09925 2.11306 2.06521 2.10252 2.11544 2.08015 2.08010 2.12293 1.18850 -1.01885 -3.04267 1.21703 -2.02994 1.10275 -3.05986 -1.02907 -1.60826 0.51232 2.54310 2.42836 0.31299 -1.73523 -1.11198 3.05584 1.00762 2.57659 -0.61203 -0.13260 2.96196 2.42982 -0.66773 -0.55915 2.62649 -3.02113 0.09434 -0.01197 3.10351 3.03917 -0.11430 0.02105 -3.13242 -0.02068 3.13358 0.01271 -3.11729 1.08191 -1.07891 -3.08500 -1.04065 3.08172 1.07563 -3.09806 1.02430 -0.98179 -1.25840 0.93591 3.02321 0.83981 3.03412 -1.16176 2.87945 -1.20942 0.87788 -1.10203 1.00235 3.09446 1.05824 -3.12057 -1.02846 3.09822 -1.08059 1.01152 -0.00608 3.09456 -3.04482 0.05583 0.03342 -3.08826 3.07694 -0.04475 -0.00013 3.12899 -3.11182 0.01729 3.07459 -0.05987 -0.02693 3.12179 -3.11677 0.03054 0.00502 -3.13086 3.12346 -0.01602 -0.02533 3.11839 -3.11282 0.02665 0.02301 -3.12070 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00013 0.00007 0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00095 -0.00106 -0.00104 0.00063 0.00063 -0.00015 -0.00035 -0.00025 -0.00063 -0.00083 -0.00073 -0.00008 -0.00021 -0.00015 0.00037 0.00024 0.00029 0.00047 0.00068 -0.00002 0.00019 -0.00034 -0.00053 -0.00019 -0.00038 0.00003 0.00020 -0.00010 0.00008 -0.00003 -0.00007 0.00009 0.00005 -0.00004 0.00000 -0.00003 0.00001 -0.00019 -0.00015 -0.00018 -0.00005 -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 -0.00008 -0.00001 -0.00007 0.00005 0.00013 0.00007 -0.00003 0.00004 -0.00002 0.00007 0.00003 0.00004 0.00005 0.00002 0.00002 0.00007 0.00003 0.00004 -0.00011 0.00003 -0.00011 0.00002 0.00005 0.00004 0.00004 0.00003 0.00008 0.00004 -0.00012 -0.00017 0.00009 0.00007 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 0.00002 0.00001 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00008 -0.00004 -0.00006 -0.00002 0.00005 0.00001 -0.00007 -0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00007 0.00006 0.00005 -0.00002 0.00001 -0.00000 0.00002 -0.00004 -0.00002 0.00011 -0.00012 0.00004 0.00004 0.00019 0.00000 -0.00007 0.00001 -0.00012 -0.00002 -0.00009 0.00004 0.00002 -0.00000 0.00003 -0.00000 0.00017 -0.00005 -0.00002 0.00002 -0.00014 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00013 0.00007 0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00095 -0.00106 -0.00104 0.00063 0.00063 -0.00015 -0.00035 -0.00025 -0.00063 -0.00083 -0.00073 -0.00008 -0.00021 -0.00015 0.00037 0.00024 0.00029 0.00047 0.00068 -0.00002 0.00019 -0.00034 -0.00053 -0.00019 -0.00038 0.00003 0.00020 -0.00010 0.00008 -0.00003 -0.00007 0.00009 0.00005 -0.00004 0.00000 -0.00003 0.00001 -0.00019 -0.00015 -0.00018 -0.00005 -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 -0.00008 -0.00001 -0.00007 0.00005 0.00013 0.00007 -0.00003 0.00004 -0.00002 0.00007 0.00003 0.00004 0.00005 0.00002 0.00002 0.00007 0.00003 0.00004 -0.00011 0.00003 -0.00011 0.00002 0.00005 0.00004 0.00004 0.00003 0.00008 0.00004 -0.00012 -0.00017 0.00009 0.00007 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 0.00002 0.00001 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 3.31516 3.31577 3.32255 2.75015 2.56751 2.31485 2.80132 2.78981 2.56059 2.70446 2.62956 2.59865 2.47500 2.62242 2.89727 2.05322 2.06011 2.87532 2.05768 2.06888 2.88962 2.06855 2.07050 2.05392 2.05943 2.06782 2.06881 2.06666 2.65443 2.65391 2.57506 2.03092 2.03775 2.62731 2.62565 2.03938 2.62333 2.04363 2.62488 2.04346 2.09089 2.02112 2.15501 2.02920 2.25350 2.15926 1.86257 1.84515 1.96785 1.90744 1.87863 1.90384 1.92890 1.87477 1.99583 1.87363 1.92530 1.90457 1.87811 1.88362 1.97942 1.92048 1.86138 1.92146 1.92017 1.85606 1.98605 1.92520 1.80745 1.95001 1.89343 1.89407 2.17704 2.07091 2.03432 1.94865 1.94106 1.93319 1.88303 1.87336 1.88162 2.15939 2.08225 2.03704 1.84096 2.13242 2.30943 1.94722 2.12097 2.21493 2.09509 2.05612 2.13129 2.07751 2.06786 2.13765 1.92863 2.12443 2.23006 2.07084 2.09927 2.11305 2.06523 2.10254 2.11540 2.08015 2.08010 2.12293 1.18756 -1.01991 -3.04371 1.21766 -2.02931 1.10260 -3.06020 -1.02932 -1.60889 0.51149 2.54237 2.42828 0.31278 -1.73539 -1.11161 3.05608 1.00791 2.57706 -0.61136 -0.13261 2.96215 2.42948 -0.66826 -0.55934 2.62610 -3.02111 0.09454 -0.01206 3.10359 3.03914 -0.11437 0.02114 -3.13237 -0.02072 3.13358 0.01269 -3.11727 1.08172 -1.07906 -3.08518 -1.04070 3.08170 1.07558 -3.09811 1.02429 -0.98183 -1.25849 0.93591 3.02315 0.83986 3.03425 -1.16170 2.87941 -1.20938 0.87786 -1.10196 1.00238 3.09450 1.05829 -3.12055 -1.02843 3.09829 -1.08056 1.01156 -0.00619 3.09459 -3.04493 0.05585 0.03347 -3.08822 3.07698 -0.04471 -0.00005 3.12902 -3.11194 0.01713 3.07468 -0.05980 -0.02697 3.12174 -3.11684 0.03047 0.00495 -3.13091 3.12348 -0.01601 -0.02529 3.11841 -3.11279 0.02669 0.02303 -3.12067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002403 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.677103e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2553.5273903299 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 -0.0576436163 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.460578 0.000000 5.405503 5.417659 0.000000 3.062171 2.941994 5.917846 0.000000 3.980615 5.945694 7.014967 4.093355 0.000000 4.440149 3.960494 6.078476 3.140631 2.286537 0.000000 4.571327 5.671845 5.500623 4.777529 2.286885 2.370241 0.000000 5.979452 7.561196 5.881459 6.841518 4.081480 4.565117 2.220476 0.000000 5.672306 3.778446 6.077794 4.075707 3.589640 1.482431 2.913086 4.795063 0.000000 4.457679 3.818236 6.984961 2.493814 2.729089 1.476307 3.706580 5.920887 2.506381 0.000000 6.941299 4.789482 7.558392 5.153681 4.217408 2.511200 3.895956 5.589889 1.533152 3.075182 0.000000 3.323524 3.915023 6.803429 1.455332 3.026516 2.519203 4.283535 6.433783 3.749211 1.521556 4.563448 0.000000 4.121074 5.118510 6.160235 3.817988 1.224960 1.355029 1.431106 3.579504 2.499867 2.405387 3.371022 3.035241 0.000000 7.356114 6.174166 8.305642 6.052688 3.947044 3.066403 3.736261 5.103920 2.559729 3.746437 1.529124 5.195270 3.342748 0.000000 2.741921 2.728175 4.560838 1.358639 4.190295 3.108426 4.233326 6.101243 3.863347 3.103875 5.214278 2.434977 3.657990 6.123480 0.000000 4.723235 5.347560 4.262757 4.972780 3.530988 3.012605 1.391518 2.259947 3.152567 4.408581 4.389339 4.879034 2.548963 4.541500 4.086748 0.000000 5.394662 7.043109 6.296948 6.038896 2.849166 3.609945 1.375152 1.309704 4.078192 4.862873 4.778981 5.423613 2.474644 4.207785 5.516850 2.219961 0.000000 1.754345 4.013303 4.008844 2.436887 4.140613 3.698734 4.029818 5.565916 4.600339 3.974485 6.029497 3.182401 3.753118 6.703894 1.404649 3.787832 5.126395 0.000000 4.020611 1.754653 4.006020 2.384497 5.089452 3.477746 4.621355 6.367866 3.675678 3.695980 5.055053 3.483408 4.279689 6.184673 1.404405 4.150773 5.956117 2.391394 0.000000 5.595630 6.629707 4.575805 6.273068 4.386925 4.273814 2.192083 1.387738 4.327253 5.687148 5.382063 6.146756 3.594150 5.274693 5.338332 1.362657 2.150797 4.831215 5.386267 0.000000 2.699275 4.530904 2.720077 3.704226 4.939820 4.434899 4.198664 5.270388 5.057451 5.040580 6.572767 4.481527 4.382936 7.227240 2.445907 3.526899 5.166439 1.390322 2.776923 4.319908 0.000000 4.535269 2.708166 2.720729 3.671209 5.778463 4.260915 4.789778 6.135095 4.234206 4.828618 5.690879 4.707367 4.858828 6.754044 2.449211 3.933556 6.013963 2.783674 1.389419 4.954364 2.424703 0.000000 3.990696 3.996054 1.758246 4.159766 5.683120 4.656226 4.562101 5.566726 4.871456 5.376440 6.397462 5.086100 4.874616 7.229226 2.802994 3.589175 5.610007 2.389739 2.385673 4.378799 1.388190 1.389024 0.000000 5.882202 4.338738 5.577350 4.746608 3.843246 2.107668 2.479065 4.011428 1.086519 3.421244 2.149568 4.519153 2.647588 2.792332 4.254483 2.423815 3.528046 4.738213 3.964976 3.446773 4.910512 4.172826 4.625477 0.000000 5.738289 2.795408 5.753652 3.754908 4.362915 2.089257 3.713550 5.578924 1.090149 2.729388 2.170366 3.781108 3.294039 3.498443 3.497945 3.658899 4.973290 4.453228 2.996518 4.894235 4.890550 3.605794 4.503978 1.754401 0.000000 5.180437 3.186497 7.163158 2.660758 3.782178 2.079405 4.447626 6.642231 2.491145 1.088878 2.894486 2.141567 3.291861 3.924932 3.314371 4.950265 5.668221 4.451751 3.561489 6.268556 5.460341 4.759060 5.563954 3.537637 2.352611 0.000000 5.080525 4.834253 7.975417 3.391031 2.654376 2.121403 4.078752 6.207521 3.088995 1.094799 3.192650 2.126480 2.688942 3.510980 4.125799 5.026943 5.024939 4.876575 4.789808 6.203204 5.970543 5.906553 6.395361 3.988967 3.526135 1.765791 0.000000 7.057127 4.662652 8.160141 4.934744 4.459340 2.784984 4.623542 6.489347 2.167621 2.779746 1.094630 4.272314 3.801853 2.164814 5.264038 5.206243 5.567350 6.237400 5.184124 6.297057 6.963049 6.034069 6.849545 3.056670 2.500737 2.372297 2.751390 0.000000 7.772947 4.981924 7.719105 5.889017 5.238859 3.419737 4.596952 6.064163 2.124510 4.030037 1.095664 5.479123 4.301460 2.164627 5.836781 4.843784 5.436021 6.693860 5.428610 5.738733 7.094453 5.909664 6.715741 2.445889 2.433619 3.667224 4.234377 1.753203 0.000000 2.641116 4.756786 6.763426 2.096968 2.432448 2.762379 3.943787 5.951452 4.184374 2.172727 5.059146 1.086872 2.758643 5.433470 2.730845 4.655101 4.925352 2.973685 3.978969 5.802922 4.258932 5.027128 5.112596 4.780277 4.409387 3.056866 2.539512 4.917162 6.036426 0.000000 3.982425 4.406632 7.772698 2.012308 3.780077 3.430381 5.293731 7.443156 4.567610 2.134180 5.151271 1.089797 3.971938 5.776358 3.269776 5.955827 6.374897 4.065772 4.269692 7.216953 5.417061 5.576480 6.030354 5.438453 4.545524 2.495344 2.369128 4.649701 6.065395 1.766765 0.000000 6.786159 6.346884 8.424601 5.703191 3.116385 2.798938 3.450377 4.947303 2.860648 3.320322 2.184085 4.655488 2.804647 1.094242 5.892921 4.521823 3.854889 6.378324 6.202559 5.282484 7.028486 6.878945 7.239198 3.205583 3.857401 3.754323 2.873632 2.529141 3.084237 4.752144 5.190508 0.000000 7.513227 6.572644 7.970801 6.537027 4.146815 3.417773 3.389322 4.346629 2.810542 4.416303 2.179052 5.777504 3.435961 1.094764 6.394551 4.069612 3.638265 6.807331 6.390946 4.571528 7.136306 6.748172 7.088510 2.601863 3.798914 4.678908 4.317075 3.080952 2.530507 5.895978 6.488180 1.769712 0.000000 8.367070 6.937627 9.339279 6.925749 4.858839 4.069805 4.800130 6.022631 3.504351 4.537522 2.172528 6.015806 4.380471 1.093629 7.098844 5.606830 5.152008 7.747182 7.127151 6.269348 8.303659 7.732265 8.275537 3.777274 4.323729 4.595780 4.145385 2.504883 2.498184 6.306727 6.468201 1.762527 1.768301 0.000000 4.507172 4.410392 3.549909 4.386297 3.951035 2.893308 2.164320 3.317018 2.896071 4.179340 4.324354 4.569902 2.875385 4.829616 3.364325 1.074712 3.243953 3.234552 3.189852 2.232439 2.918442 2.883796 2.708044 2.287559 3.082821 4.548335 4.984301 5.053302 4.696407 4.524878 5.647872 4.902746 4.505890 5.893977 0.000000 5.782078 7.705593 7.319586 6.452446 2.714590 3.982323 2.145790 2.138761 4.584401 5.044467 5.032387 5.621234 2.749320 4.194915 6.125285 3.246984 1.078332 5.770052 6.701892 3.205528 5.981268 6.908357 6.541834 4.199627 5.566257 5.926189 4.975579 5.723562 5.781212 5.047886 6.462911 3.643917 3.716201 5.020568 4.222756 0.000000 6.208941 7.077761 4.206547 6.978858 5.437185 5.192223 3.248100 2.159916 5.103487 6.604070 6.186595 7.014402 4.622296 6.163742 5.914603 2.196144 3.175216 5.338844 5.801877 1.079190 4.567520 5.121075 4.435405 4.152048 5.536075 7.109586 7.191447 7.133731 6.408600 6.699489 8.098678 6.271372 5.400549 7.127601 2.747929 4.193737 0.000000 2.823261 5.612149 2.869131 4.582326 5.293455 5.179423 4.517808 5.202627 5.874231 5.845296 7.370068 5.228542 4.875725 7.870111 3.421147 3.848487 5.246152 2.149113 3.858327 4.345915 1.081440 3.406137 2.155482 5.623692 5.826997 6.377410 6.692066 7.818466 7.919173 4.816081 6.149396 7.609344 7.689537 8.960569 3.478142 6.038849 4.487955 0.000000 5.616032 2.840887 2.872265 4.533685 6.629371 4.911142 5.460881 6.674850 4.572557 5.516400 5.923896 5.567924 5.617461 7.082405 3.424443 4.492541 6.657142 3.864968 2.150198 5.414671 3.406853 1.081354 2.157583 4.439983 3.816048 5.284706 6.588227 6.298145 5.944625 5.986368 6.395629 7.360295 7.037769 7.999224 3.425166 7.592696 5.445505 4.303535 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330743 0.1909243 0.1618841 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= 626 RedAO= T EigKep= 1.22D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.56D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91497167876 -2276.91497167879 -0.000000000030 -2276.91497168 2 2.269890285505e+03 -1.047383794933e+04 3.373566426773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 5.11D-14 1.00D-09 XBig12= 2.52D+02 4.35D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 5.00D+01 8.93D-01. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 4.42D-01 4.27D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 2.34D-03 3.39D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 6.98D-06 2.46D-04. 109 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.50D-08 1.10D-05. 52 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 2.61D-11 5.14D-07. 4 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 3.86D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 750 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.185 41.465 352.467 -35.083 2.932 327.148 299.515 46.226 400.065 -46.715 6.663 386.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116860.100S Fri Dec 10 10:04:03 2021 -3.25433132e-01 -1.98735186e+00 -1.67241143e+00 2.76184833e+02 4.14653724e+01 3.52467261e+02 -3.50831758e+01 2.93234714e+00 3.27148269e+02 -5.9281 -0.0032 -0.0030 -0.0027 4.0373 14.7421 28.0067 37.3311 47.9767 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 23.4818 37.0428 47.6642 50.7956 61.3666 65.9708 87.5374 105.8587 127.0414 132.6606 146.2825 167.8279 189.8299 201.9934 204.1565 210.6097 242.2559 253.0013 272.8512 289.3655 321.4375 331.3134 353.3396 372.6298 388.4143 419.5171 431.4101 437.4520 483.5690 520.8312 533.2059 554.7783 580.6018 588.9166 636.0235 662.4727 672.9826 678.4201 749.2593 772.3166 790.5358 792.4378 810.8848 820.5596 846.5368 861.5152 866.8370 873.5461 884.8083 895.8752 901.4667 920.6783 929.1081 989.9038 1016.8910 1037.6744 1054.5435 1083.4166 1096.6402 1103.5980 1105.3164 1127.0892 1142.9369 1149.5923 1191.2803 1223.8729 1230.7521 1258.1850 1273.3308 1281.2722 1288.8893 1298.4456 1311.9178 1322.0916 1332.8511 1367.5796 1383.8856 1394.7073 1403.5676 1408.9913 1413.7532 1419.4781 1442.1223 1463.9446 1478.0792 1480.5353 1491.4622 1499.2640 1502.5602 1504.1256 1516.3377 1553.7000 1579.0345 1603.8332 1687.0438 3020.3356 3027.8505 3043.1415 3056.9875 3085.2408 3086.3591 3093.1794 3101.2603 3127.0014 3153.4245 3161.8809 3213.5813 3214.8336 3242.6560 3263.3738 3303.4599 7.0501 4.7957 9.8119 5.4679 4.2683 8.8491 7.3872 4.8172 4.1239 4.4855 5.1040 3.8356 21.0785 7.2663 5.3686 4.6619 2.8893 3.4480 1.5980 5.3219 3.8505 3.7002 7.0452 21.5243 2.8102 3.0081 6.5464 8.2689 3.1179 5.0023 3.5584 3.1378 6.6113 3.2825 3.7543 3.6542 3.6267 6.1004 6.7671 4.4467 1.4436 4.4685 1.6150 3.9005 1.4730 3.3663 2.8045 1.4863 1.3851 1.4222 2.5019 5.8435 1.5362 2.6750 3.8728 2.2742 2.7320 2.3559 3.2596 2.0966 1.9592 1.4181 2.8267 2.2179 3.4052 2.2236 1.6155 2.9945 1.5713 6.5749 1.6644 1.2323 1.4251 4.1696 1.2133 1.6986 1.6894 1.7556 1.3316 3.0612 1.4883 1.2998 1.4839 2.6712 1.0689 1.1431 1.0700 1.0991 1.2219 1.4273 1.9327 4.5266 8.6783 6.7732 9.5299 1.0359 1.0615 1.0692 1.1006 1.1014 1.1010 1.0668 1.0617 1.0974 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-2276.670817 200.065 81.681 159.141 0.000 0.000 0.000 0.889 2.981 43.658 0.889 2.981 35.055 198.287 75.720 80.428 1 0.593 1.985 6.316 2 0.594 1.982 5.411 3 0.595 1.978 4.912 4 0.595 1.977 4.786 5 0.597 1.973 4.413 6 0.597 1.971 4.270 7 0.601 1.958 3.714 8 0.605 1.945 3.343 9 0.611 1.926 2.990 10 0.613 1.921 2.907 11 0.617 1.907 2.720 12 0.625 1.882 2.460 13 0.633 1.854 2.229 14 0.639 1.837 2.115 15 0.640 1.834 2.095 16 0.643 1.825 2.038 17 0.658 1.776 1.786 18 0.664 1.758 1.710 19 0.676 1.723 1.578 20 0.686 1.694 1.478 21 0.707 1.632 1.303 22 0.714 1.613 1.254 23 0.730 1.568 1.151 24 0.744 1.528 1.069 25 0.757 1.495 1.006 26 0.782 1.428 0.894 27 0.792 1.402 0.854 28 0.798 1.389 0.835 29 0.840 1.286 0.701 30 0.876 1.204 0.608 31 0.888 1.177 0.580 32 0.910 1.129 0.534 33 0.937 1.073 0.484 34 0.946 1.055 0.469 0.176484e+25 24.246705 55.830102 0.604593e+09 8.781463 20.220066 0.100000e+01 0.000000 0.000000 0.285466e+09 8.455554 19.469633 0.102256e+08 7.009688 16.140403 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.9149717 9.721E-10 8.708E-6 0.2968688 0.3188236 -2276.596148 -2276.5952039 -2276.6708168 8.3151148,-4.4385322,-3.8765826,10.0950203,7.6530403,-7.9966906 C01 [X(C15H16Cl3N3O2)] -0.8712382 -1.2279165 -2.1414012 -0.1127587 0.0226675 -0.1521686 0.0188328 -0.2077217 0.2819471 -0.1489281 0.3094916 -0.8367528 -0.2733597 -0.2164908 -0.2495109 -0.2002474 -0.340473 -0.3429482 -0.280132 -0.386156 -0.5692908 -0.232067 -0.3202638 0.0681656 -0.35966 -0.8739239 0.2072491 0.0708511 0.1946503 -0.1867006 -1.0798416 -0.4215828 0.3143347 -0.7878228 -1.4550011 0.4781108 0.5152042 0.500458 -0.716996 -0.542718 -0.1630134 -0.0331882 -0.0503037 -1.1302119 0.4403974 -0.0024498 0.3639758 -1.7603705 -0.6508899 0.0634711 0.0732331 0.0017799 -1.008513 -0.3278773 -0.1955584 -0.3933328 -1.5265233 -0.0989712 -0.2354037 -0.0148001 -0.1737369 -2.0981019 -0.2832167 -0.0417756 -0.1835387 -0.2862558 -0.4328809 -0.1274801 -0.0106563 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263.8945901|46.1034716|354.6955383|2.8632176|-3.6982323|337.2102337 -0.000005010 0.000007539 -0.000003979 0.000002624 -0.000001322 0.000009087 -0.000002843 -0.000014576 0.000001080 -0.000000688 -0.000011341 0.000033078 -0.000005515 -0.000003233 0.000000995 -0.000032312 -0.000006694 -0.000002576 -0.000013018 0.000016767 -0.000012309 0.000003385 0.000005302 -0.000015897 0.000021229 -0.000005576 0.000008952 0.000011964 0.000002883 0.000002990 -0.000005262 0.000000407 -0.000005276 -0.000008316 -0.000001938 -0.000009509 0.000021967 0.000002070 -0.000008138 0.000004446 -0.000001258 -0.000003758 0.000000444 0.000014541 -0.000020787 0.000004838 -0.000004335 0.000016424 0.000000564 -0.000000504 -0.000000395 0.000015419 0.000001152 0.000023237 -0.000008457 -0.000016114 -0.000002817 -0.000006785 0.000013971 -0.000005445 -0.000007715 -0.000005819 0.000007163 0.000007775 -0.000005061 0.000002617 0.000003184 0.000014262 -0.000005785 -0.000006184 -0.000000187 0.000000324 0.000004657 -0.000003056 -0.000007427 -0.000000550 -0.000002870 0.000005785 -0.000000244 0.000000524 0.000006531 -0.000000250 -0.000000172 -0.000000406 0.000002221 -0.000004347 -0.000004529 -0.000001259 0.000004185 0.000010838 -0.000008495 -0.000001261 0.000005321 0.000000134 0.000003120 -0.000003159 0.000000709 0.000001418 -0.000005997 -0.000000997 0.000001539 -0.000005273 0.000003621 -0.000003225 -0.000001924 -0.000003814 0.000005504 -0.000005093 0.000002303 0.000000601 -0.000008735 -0.000000924 0.000001483 0.000002338 0.000007156 -0.000004379 0.000002452 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF19/opt #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 prochloraz CONF19 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2553.5273903299 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 -0.0576436163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.460578 0.000000 5.405503 5.417659 0.000000 3.062171 2.941994 5.917846 0.000000 3.980615 5.945694 7.014967 4.093355 0.000000 4.440149 3.960494 6.078476 3.140631 2.286537 0.000000 4.571327 5.671845 5.500623 4.777529 2.286885 2.370241 0.000000 5.979452 7.561196 5.881459 6.841518 4.081480 4.565117 2.220476 0.000000 5.672306 3.778446 6.077794 4.075707 3.589640 1.482431 2.913086 4.795063 0.000000 4.457679 3.818236 6.984961 2.493814 2.729089 1.476307 3.706580 5.920887 2.506381 0.000000 6.941299 4.789482 7.558392 5.153681 4.217408 2.511200 3.895956 5.589889 1.533152 3.075182 0.000000 3.323524 3.915023 6.803429 1.455332 3.026516 2.519203 4.283535 6.433783 3.749211 1.521556 4.563448 0.000000 4.121074 5.118510 6.160235 3.817988 1.224960 1.355029 1.431106 3.579504 2.499867 2.405387 3.371022 3.035241 0.000000 7.356114 6.174166 8.305642 6.052688 3.947044 3.066403 3.736261 5.103920 2.559729 3.746437 1.529124 5.195270 3.342748 0.000000 2.741921 2.728175 4.560838 1.358639 4.190295 3.108426 4.233326 6.101243 3.863347 3.103875 5.214278 2.434977 3.657990 6.123480 0.000000 4.723235 5.347560 4.262757 4.972780 3.530988 3.012605 1.391518 2.259947 3.152567 4.408581 4.389339 4.879034 2.548963 4.541500 4.086748 0.000000 5.394662 7.043109 6.296948 6.038896 2.849166 3.609945 1.375152 1.309704 4.078192 4.862873 4.778981 5.423613 2.474644 4.207785 5.516850 2.219961 0.000000 1.754345 4.013303 4.008844 2.436887 4.140613 3.698734 4.029818 5.565916 4.600339 3.974485 6.029497 3.182401 3.753118 6.703894 1.404649 3.787832 5.126395 0.000000 4.020611 1.754653 4.006020 2.384497 5.089452 3.477746 4.621355 6.367866 3.675678 3.695980 5.055053 3.483408 4.279689 6.184673 1.404405 4.150773 5.956117 2.391394 0.000000 5.595630 6.629707 4.575805 6.273068 4.386925 4.273814 2.192083 1.387738 4.327253 5.687148 5.382063 6.146756 3.594150 5.274693 5.338332 1.362657 2.150797 4.831215 5.386267 0.000000 2.699275 4.530904 2.720077 3.704226 4.939820 4.434899 4.198664 5.270388 5.057451 5.040580 6.572767 4.481527 4.382936 7.227240 2.445907 3.526899 5.166439 1.390322 2.776923 4.319908 0.000000 4.535269 2.708166 2.720729 3.671209 5.778463 4.260915 4.789778 6.135095 4.234206 4.828618 5.690879 4.707367 4.858828 6.754044 2.449211 3.933556 6.013963 2.783674 1.389419 4.954364 2.424703 0.000000 3.990696 3.996054 1.758246 4.159766 5.683120 4.656226 4.562101 5.566726 4.871456 5.376440 6.397462 5.086100 4.874616 7.229226 2.802994 3.589175 5.610007 2.389739 2.385673 4.378799 1.388190 1.389024 0.000000 5.882202 4.338738 5.577350 4.746608 3.843246 2.107668 2.479065 4.011428 1.086519 3.421244 2.149568 4.519153 2.647588 2.792332 4.254483 2.423815 3.528046 4.738213 3.964976 3.446773 4.910512 4.172826 4.625477 0.000000 5.738289 2.795408 5.753652 3.754908 4.362915 2.089257 3.713550 5.578924 1.090149 2.729388 2.170366 3.781108 3.294039 3.498443 3.497945 3.658899 4.973290 4.453228 2.996518 4.894235 4.890550 3.605794 4.503978 1.754401 0.000000 5.180437 3.186497 7.163158 2.660758 3.782178 2.079405 4.447626 6.642231 2.491145 1.088878 2.894486 2.141567 3.291861 3.924932 3.314371 4.950265 5.668221 4.451751 3.561489 6.268556 5.460341 4.759060 5.563954 3.537637 2.352611 0.000000 5.080525 4.834253 7.975417 3.391031 2.654376 2.121403 4.078752 6.207521 3.088995 1.094799 3.192650 2.126480 2.688942 3.510980 4.125799 5.026943 5.024939 4.876575 4.789808 6.203204 5.970543 5.906553 6.395361 3.988967 3.526135 1.765791 0.000000 7.057127 4.662652 8.160141 4.934744 4.459340 2.784984 4.623542 6.489347 2.167621 2.779746 1.094630 4.272314 3.801853 2.164814 5.264038 5.206243 5.567350 6.237400 5.184124 6.297057 6.963049 6.034069 6.849545 3.056670 2.500737 2.372297 2.751390 0.000000 7.772947 4.981924 7.719105 5.889017 5.238859 3.419737 4.596952 6.064163 2.124510 4.030037 1.095664 5.479123 4.301460 2.164627 5.836781 4.843784 5.436021 6.693860 5.428610 5.738733 7.094453 5.909664 6.715741 2.445889 2.433619 3.667224 4.234377 1.753203 0.000000 2.641116 4.756786 6.763426 2.096968 2.432448 2.762379 3.943787 5.951452 4.184374 2.172727 5.059146 1.086872 2.758643 5.433470 2.730845 4.655101 4.925352 2.973685 3.978969 5.802922 4.258932 5.027128 5.112596 4.780277 4.409387 3.056866 2.539512 4.917162 6.036426 0.000000 3.982425 4.406632 7.772698 2.012308 3.780077 3.430381 5.293731 7.443156 4.567610 2.134180 5.151271 1.089797 3.971938 5.776358 3.269776 5.955827 6.374897 4.065772 4.269692 7.216953 5.417061 5.576480 6.030354 5.438453 4.545524 2.495344 2.369128 4.649701 6.065395 1.766765 0.000000 6.786159 6.346884 8.424601 5.703191 3.116385 2.798938 3.450377 4.947303 2.860648 3.320322 2.184085 4.655488 2.804647 1.094242 5.892921 4.521823 3.854889 6.378324 6.202559 5.282484 7.028486 6.878945 7.239198 3.205583 3.857401 3.754323 2.873632 2.529141 3.084237 4.752144 5.190508 0.000000 7.513227 6.572644 7.970801 6.537027 4.146815 3.417773 3.389322 4.346629 2.810542 4.416303 2.179052 5.777504 3.435961 1.094764 6.394551 4.069612 3.638265 6.807331 6.390946 4.571528 7.136306 6.748172 7.088510 2.601863 3.798914 4.678908 4.317075 3.080952 2.530507 5.895978 6.488180 1.769712 0.000000 8.367070 6.937627 9.339279 6.925749 4.858839 4.069805 4.800130 6.022631 3.504351 4.537522 2.172528 6.015806 4.380471 1.093629 7.098844 5.606830 5.152008 7.747182 7.127151 6.269348 8.303659 7.732265 8.275537 3.777274 4.323729 4.595780 4.145385 2.504883 2.498184 6.306727 6.468201 1.762527 1.768301 0.000000 4.507172 4.410392 3.549909 4.386297 3.951035 2.893308 2.164320 3.317018 2.896071 4.179340 4.324354 4.569902 2.875385 4.829616 3.364325 1.074712 3.243953 3.234552 3.189852 2.232439 2.918442 2.883796 2.708044 2.287559 3.082821 4.548335 4.984301 5.053302 4.696407 4.524878 5.647872 4.902746 4.505890 5.893977 0.000000 5.782078 7.705593 7.319586 6.452446 2.714590 3.982323 2.145790 2.138761 4.584401 5.044467 5.032387 5.621234 2.749320 4.194915 6.125285 3.246984 1.078332 5.770052 6.701892 3.205528 5.981268 6.908357 6.541834 4.199627 5.566257 5.926189 4.975579 5.723562 5.781212 5.047886 6.462911 3.643917 3.716201 5.020568 4.222756 0.000000 6.208941 7.077761 4.206547 6.978858 5.437185 5.192223 3.248100 2.159916 5.103487 6.604070 6.186595 7.014402 4.622296 6.163742 5.914603 2.196144 3.175216 5.338844 5.801877 1.079190 4.567520 5.121075 4.435405 4.152048 5.536075 7.109586 7.191447 7.133731 6.408600 6.699489 8.098678 6.271372 5.400549 7.127601 2.747929 4.193737 0.000000 2.823261 5.612149 2.869131 4.582326 5.293455 5.179423 4.517808 5.202627 5.874231 5.845296 7.370068 5.228542 4.875725 7.870111 3.421147 3.848487 5.246152 2.149113 3.858327 4.345915 1.081440 3.406137 2.155482 5.623692 5.826997 6.377410 6.692066 7.818466 7.919173 4.816081 6.149396 7.609344 7.689537 8.960569 3.478142 6.038849 4.487955 0.000000 5.616032 2.840887 2.872265 4.533685 6.629371 4.911142 5.460881 6.674850 4.572557 5.516400 5.923896 5.567924 5.617461 7.082405 3.424443 4.492541 6.657142 3.864968 2.150198 5.414671 3.406853 1.081354 2.157583 4.439983 3.816048 5.284706 6.588227 6.298145 5.944625 5.986368 6.395629 7.360295 7.037769 7.999224 3.425166 7.592696 5.445505 4.303535 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330743 0.1909243 0.1618841 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= 626 RedAO= T EigKep= 1.22D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.56D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91497167879 -2276.91497168 1 2.269890285528e+03 -1.047383794985e+04 3.373566427268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT1150.200S Fri Dec 10 10:04:57 2021 GINC-BELVIS4 PAULAPLA 10-Dec-2021 0 Wavefunction prochlorazCONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9149717 RMSD=4.431e-09 Dipole=-0.8712382,-1.2279166,-2.1414012 Quadrupole=8.3151147,-4.4385321,-3.8765826,10.0950202,7.6530403,-7.9966904 PG=C01 [X(C15H16Cl3N3O2)] 0 2.2437551965 -1.2039598748 2.1725829384 0 0.4791991997 -1.8052395123 -2.9599328554 0 2.9953095576 2.7457548745 -1.4405015892 0 0.8219143376 -2.6050122185 -0.1495518594 0 -1.6955150086 -0.7119065836 2.4646886653 0 -1.6986382369 -0.7603843036 0.178667631 0 -1.5053368106 1.2833513207 1.3634969607 0 -1.6232016475 3.3567374827 2.1494306025 0 -2.3234529019 -0.1662107291 -1.0272202436 0 -1.6191581348 -2.2343808571 0.2010262107 0 -3.7949101068 -0.564758992 -1.1900918444 0 -0.3097908352 -2.7836281297 0.7478500682 0 -1.6582450217 -0.1394373553 1.3823687061 0 -4.6834849399 -0.0923764669 -0.0387833529 0 1.2974234997 -1.356456624 -0.3963330602 0 -0.7299795653 2.0718829734 0.5188893951 0 -2.0039173306 2.1176103151 2.3363648483 0 1.9763152117 -0.578077112 0.5556493945 0 1.2268378759 -0.8393914628 -1.700179009 0 -0.8173186321 3.3360976724 1.0198545642 0 2.4971278664 0.6744279631 0.250722053 0 1.7483991434 0.4029270139 -2.0394472189 0 2.3662335657 1.151958194 -1.0461597181 0 -2.2526489815 0.9165718115 -0.9716178147 0 -1.742705538 -0.4871559629 -1.8921776459 0 -1.7523331906 -2.5823160098 -0.8221354419 0 -2.4312364385 -2.6496779167 0.8065359047 0 -3.8786001333 -1.6496931695 -1.3089580345 0 -4.1369855104 -0.1239697299 -2.1330497933 0 -0.0811092722 -2.3760687308 1.7291201763 0 -0.3985643394 -3.8663190611 0.8347853483 0 -4.392061986 -0.5515672615 0.910732957 0 -4.6300263975 0.9943053686 0.0827650125 0 -5.7286077652 -0.3574676664 -0.2217305636 0 -0.1912546778 1.6594747223 -0.31459715 0 -2.6362316775 1.7467714545 3.1272238145 0 -0.342782354 4.2299425166 0.6450112718 0 2.9986808647 1.2564206265 1.0118006437 0 1.6671770737 0.7736891613 -3.052000754 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF19/opt #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 prochloraz CONF19 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2553.5273903299 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 -0.0576436163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.460578 0.000000 5.405503 5.417659 0.000000 3.062171 2.941994 5.917846 0.000000 3.980615 5.945694 7.014967 4.093355 0.000000 4.440149 3.960494 6.078476 3.140631 2.286537 0.000000 4.571327 5.671845 5.500623 4.777529 2.286885 2.370241 0.000000 5.979452 7.561196 5.881459 6.841518 4.081480 4.565117 2.220476 0.000000 5.672306 3.778446 6.077794 4.075707 3.589640 1.482431 2.913086 4.795063 0.000000 4.457679 3.818236 6.984961 2.493814 2.729089 1.476307 3.706580 5.920887 2.506381 0.000000 6.941299 4.789482 7.558392 5.153681 4.217408 2.511200 3.895956 5.589889 1.533152 3.075182 0.000000 3.323524 3.915023 6.803429 1.455332 3.026516 2.519203 4.283535 6.433783 3.749211 1.521556 4.563448 0.000000 4.121074 5.118510 6.160235 3.817988 1.224960 1.355029 1.431106 3.579504 2.499867 2.405387 3.371022 3.035241 0.000000 7.356114 6.174166 8.305642 6.052688 3.947044 3.066403 3.736261 5.103920 2.559729 3.746437 1.529124 5.195270 3.342748 0.000000 2.741921 2.728175 4.560838 1.358639 4.190295 3.108426 4.233326 6.101243 3.863347 3.103875 5.214278 2.434977 3.657990 6.123480 0.000000 4.723235 5.347560 4.262757 4.972780 3.530988 3.012605 1.391518 2.259947 3.152567 4.408581 4.389339 4.879034 2.548963 4.541500 4.086748 0.000000 5.394662 7.043109 6.296948 6.038896 2.849166 3.609945 1.375152 1.309704 4.078192 4.862873 4.778981 5.423613 2.474644 4.207785 5.516850 2.219961 0.000000 1.754345 4.013303 4.008844 2.436887 4.140613 3.698734 4.029818 5.565916 4.600339 3.974485 6.029497 3.182401 3.753118 6.703894 1.404649 3.787832 5.126395 0.000000 4.020611 1.754653 4.006020 2.384497 5.089452 3.477746 4.621355 6.367866 3.675678 3.695980 5.055053 3.483408 4.279689 6.184673 1.404405 4.150773 5.956117 2.391394 0.000000 5.595630 6.629707 4.575805 6.273068 4.386925 4.273814 2.192083 1.387738 4.327253 5.687148 5.382063 6.146756 3.594150 5.274693 5.338332 1.362657 2.150797 4.831215 5.386267 0.000000 2.699275 4.530904 2.720077 3.704226 4.939820 4.434899 4.198664 5.270388 5.057451 5.040580 6.572767 4.481527 4.382936 7.227240 2.445907 3.526899 5.166439 1.390322 2.776923 4.319908 0.000000 4.535269 2.708166 2.720729 3.671209 5.778463 4.260915 4.789778 6.135095 4.234206 4.828618 5.690879 4.707367 4.858828 6.754044 2.449211 3.933556 6.013963 2.783674 1.389419 4.954364 2.424703 0.000000 3.990696 3.996054 1.758246 4.159766 5.683120 4.656226 4.562101 5.566726 4.871456 5.376440 6.397462 5.086100 4.874616 7.229226 2.802994 3.589175 5.610007 2.389739 2.385673 4.378799 1.388190 1.389024 0.000000 5.882202 4.338738 5.577350 4.746608 3.843246 2.107668 2.479065 4.011428 1.086519 3.421244 2.149568 4.519153 2.647588 2.792332 4.254483 2.423815 3.528046 4.738213 3.964976 3.446773 4.910512 4.172826 4.625477 0.000000 5.738289 2.795408 5.753652 3.754908 4.362915 2.089257 3.713550 5.578924 1.090149 2.729388 2.170366 3.781108 3.294039 3.498443 3.497945 3.658899 4.973290 4.453228 2.996518 4.894235 4.890550 3.605794 4.503978 1.754401 0.000000 5.180437 3.186497 7.163158 2.660758 3.782178 2.079405 4.447626 6.642231 2.491145 1.088878 2.894486 2.141567 3.291861 3.924932 3.314371 4.950265 5.668221 4.451751 3.561489 6.268556 5.460341 4.759060 5.563954 3.537637 2.352611 0.000000 5.080525 4.834253 7.975417 3.391031 2.654376 2.121403 4.078752 6.207521 3.088995 1.094799 3.192650 2.126480 2.688942 3.510980 4.125799 5.026943 5.024939 4.876575 4.789808 6.203204 5.970543 5.906553 6.395361 3.988967 3.526135 1.765791 0.000000 7.057127 4.662652 8.160141 4.934744 4.459340 2.784984 4.623542 6.489347 2.167621 2.779746 1.094630 4.272314 3.801853 2.164814 5.264038 5.206243 5.567350 6.237400 5.184124 6.297057 6.963049 6.034069 6.849545 3.056670 2.500737 2.372297 2.751390 0.000000 7.772947 4.981924 7.719105 5.889017 5.238859 3.419737 4.596952 6.064163 2.124510 4.030037 1.095664 5.479123 4.301460 2.164627 5.836781 4.843784 5.436021 6.693860 5.428610 5.738733 7.094453 5.909664 6.715741 2.445889 2.433619 3.667224 4.234377 1.753203 0.000000 2.641116 4.756786 6.763426 2.096968 2.432448 2.762379 3.943787 5.951452 4.184374 2.172727 5.059146 1.086872 2.758643 5.433470 2.730845 4.655101 4.925352 2.973685 3.978969 5.802922 4.258932 5.027128 5.112596 4.780277 4.409387 3.056866 2.539512 4.917162 6.036426 0.000000 3.982425 4.406632 7.772698 2.012308 3.780077 3.430381 5.293731 7.443156 4.567610 2.134180 5.151271 1.089797 3.971938 5.776358 3.269776 5.955827 6.374897 4.065772 4.269692 7.216953 5.417061 5.576480 6.030354 5.438453 4.545524 2.495344 2.369128 4.649701 6.065395 1.766765 0.000000 6.786159 6.346884 8.424601 5.703191 3.116385 2.798938 3.450377 4.947303 2.860648 3.320322 2.184085 4.655488 2.804647 1.094242 5.892921 4.521823 3.854889 6.378324 6.202559 5.282484 7.028486 6.878945 7.239198 3.205583 3.857401 3.754323 2.873632 2.529141 3.084237 4.752144 5.190508 0.000000 7.513227 6.572644 7.970801 6.537027 4.146815 3.417773 3.389322 4.346629 2.810542 4.416303 2.179052 5.777504 3.435961 1.094764 6.394551 4.069612 3.638265 6.807331 6.390946 4.571528 7.136306 6.748172 7.088510 2.601863 3.798914 4.678908 4.317075 3.080952 2.530507 5.895978 6.488180 1.769712 0.000000 8.367070 6.937627 9.339279 6.925749 4.858839 4.069805 4.800130 6.022631 3.504351 4.537522 2.172528 6.015806 4.380471 1.093629 7.098844 5.606830 5.152008 7.747182 7.127151 6.269348 8.303659 7.732265 8.275537 3.777274 4.323729 4.595780 4.145385 2.504883 2.498184 6.306727 6.468201 1.762527 1.768301 0.000000 4.507172 4.410392 3.549909 4.386297 3.951035 2.893308 2.164320 3.317018 2.896071 4.179340 4.324354 4.569902 2.875385 4.829616 3.364325 1.074712 3.243953 3.234552 3.189852 2.232439 2.918442 2.883796 2.708044 2.287559 3.082821 4.548335 4.984301 5.053302 4.696407 4.524878 5.647872 4.902746 4.505890 5.893977 0.000000 5.782078 7.705593 7.319586 6.452446 2.714590 3.982323 2.145790 2.138761 4.584401 5.044467 5.032387 5.621234 2.749320 4.194915 6.125285 3.246984 1.078332 5.770052 6.701892 3.205528 5.981268 6.908357 6.541834 4.199627 5.566257 5.926189 4.975579 5.723562 5.781212 5.047886 6.462911 3.643917 3.716201 5.020568 4.222756 0.000000 6.208941 7.077761 4.206547 6.978858 5.437185 5.192223 3.248100 2.159916 5.103487 6.604070 6.186595 7.014402 4.622296 6.163742 5.914603 2.196144 3.175216 5.338844 5.801877 1.079190 4.567520 5.121075 4.435405 4.152048 5.536075 7.109586 7.191447 7.133731 6.408600 6.699489 8.098678 6.271372 5.400549 7.127601 2.747929 4.193737 0.000000 2.823261 5.612149 2.869131 4.582326 5.293455 5.179423 4.517808 5.202627 5.874231 5.845296 7.370068 5.228542 4.875725 7.870111 3.421147 3.848487 5.246152 2.149113 3.858327 4.345915 1.081440 3.406137 2.155482 5.623692 5.826997 6.377410 6.692066 7.818466 7.919173 4.816081 6.149396 7.609344 7.689537 8.960569 3.478142 6.038849 4.487955 0.000000 5.616032 2.840887 2.872265 4.533685 6.629371 4.911142 5.460881 6.674850 4.572557 5.516400 5.923896 5.567924 5.617461 7.082405 3.424443 4.492541 6.657142 3.864968 2.150198 5.414671 3.406853 1.081354 2.157583 4.439983 3.816048 5.284706 6.588227 6.298145 5.944625 5.986368 6.395629 7.360295 7.037769 7.999224 3.425166 7.592696 5.445505 4.303535 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330743 0.1909243 0.1618841 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= 626 RedAO= T EigKep= 1.22D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.56D-07 NBFU= 624 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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91497167879 -2276.91497167884 -0.000000000052 -2276.91497168 2 2.269890285530e+03 -1.047383794981e+04 3.373566427231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5632 271.71 0.0182 0.000 95 99 -0.23309 96 98 0.16951 97 98 0.62785 -2276.74727892 2 Singlet-A 4.7500 261.02 0.0266 0.000 96 98 0.67094 97 98 -0.20225 3 Singlet-A 4.9538 250.28 0.0386 0.000 95 98 0.11719 96 99 0.28055 96 101 -0.13012 97 99 0.45729 97 100 -0.18724 97 101 -0.32844 4 Singlet-A 4.9982 248.06 0.0015 0.000 96 99 0.61174 96 100 0.10769 97 99 -0.29286 5 Singlet-A 5.0309 246.45 0.0288 0.000 96 100 0.14029 96 101 0.11649 97 99 0.35482 97 100 0.48964 97 101 0.22902 6 Singlet-A 5.1983 238.51 0.0339 0.000 95 99 -0.10610 96 100 0.49783 97 99 0.13738 97 100 -0.33154 97 101 0.25932 7 Singlet-A 5.2642 235.52 0.0533 0.000 94 98 -0.17466 94 99 0.10220 95 98 -0.10847 95 99 0.23694 96 99 -0.14471 96 100 0.40361 96 101 -0.18074 97 99 -0.11833 97 100 0.13872 97 101 -0.35276 8 Singlet-A 5.3238 232.89 0.0041 0.000 94 98 0.54974 95 99 -0.21926 96 100 0.11189 97 100 0.22408 97 101 -0.24352 9 Singlet-A 5.3811 230.41 0.0050 0.000 94 98 -0.13300 95 98 -0.10885 95 100 0.17167 95 101 0.22350 96 101 0.57197 97 101 -0.18327 10 Singlet-A 5.4975 225.53 0.0721 0.000 94 99 0.26221 95 98 0.54464 95 101 -0.19263 96 101 0.17899 PT42205S Fri Dec 10 10:34:25 2021 GINC-BELVIS4 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9149717 RMSD=2.922e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 2.2437551965 -1.2039598748 2.1725829384 0 0.4791991997 -1.8052395123 -2.9599328554 0 2.9953095576 2.7457548745 -1.4405015892 0 0.8219143376 -2.6050122185 -0.1495518594 0 -1.6955150086 -0.7119065836 2.4646886653 0 -1.6986382369 -0.7603843036 0.178667631 0 -1.5053368106 1.2833513207 1.3634969607 0 -1.6232016475 3.3567374827 2.1494306025 0 -2.3234529019 -0.1662107291 -1.0272202436 0 -1.6191581348 -2.2343808571 0.2010262107 0 -3.7949101068 -0.564758992 -1.1900918444 0 -0.3097908352 -2.7836281297 0.7478500682 0 -1.6582450217 -0.1394373553 1.3823687061 0 -4.6834849399 -0.0923764669 -0.0387833529 0 1.2974234997 -1.356456624 -0.3963330602 0 -0.7299795653 2.0718829734 0.5188893951 0 -2.0039173306 2.1176103151 2.3363648483 0 1.9763152117 -0.578077112 0.5556493945 0 1.2268378759 -0.8393914628 -1.700179009 0 -0.8173186321 3.3360976724 1.0198545642 0 2.4971278664 0.6744279631 0.250722053 0 1.7483991434 0.4029270139 -2.0394472189 0 2.3662335657 1.151958194 -1.0461597181 0 -2.2526489815 0.9165718115 -0.9716178147 0 -1.742705538 -0.4871559629 -1.8921776459 0 -1.7523331906 -2.5823160098 -0.8221354419 0 -2.4312364385 -2.6496779167 0.8065359047 0 -3.8786001333 -1.6496931695 -1.3089580345 0 -4.1369855104 -0.1239697299 -2.1330497933 0 -0.0811092722 -2.3760687308 1.7291201763 0 -0.3985643394 -3.8663190611 0.8347853483 0 -4.392061986 -0.5515672615 0.910732957 0 -4.6300263975 0.9943053686 0.0827650125 0 -5.7286077652 -0.3574676664 -0.2217305636 0 -0.1912546778 1.6594747223 -0.31459715 0 -2.6362316775 1.7467714545 3.1272238145 0 -0.342782354 4.2299425166 0.6450112718 0 2.9986808647 1.2564206265 1.0118006437 0 1.6671770737 0.7736891613 -3.052000754 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF19/opt #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 prochloraz CONF19 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 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2553.5273903299 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 -0.0576436163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.460578 0.000000 5.405503 5.417659 0.000000 3.062171 2.941994 5.917846 0.000000 3.980615 5.945694 7.014967 4.093355 0.000000 4.440149 3.960494 6.078476 3.140631 2.286537 0.000000 4.571327 5.671845 5.500623 4.777529 2.286885 2.370241 0.000000 5.979452 7.561196 5.881459 6.841518 4.081480 4.565117 2.220476 0.000000 5.672306 3.778446 6.077794 4.075707 3.589640 1.482431 2.913086 4.795063 0.000000 4.457679 3.818236 6.984961 2.493814 2.729089 1.476307 3.706580 5.920887 2.506381 0.000000 6.941299 4.789482 7.558392 5.153681 4.217408 2.511200 3.895956 5.589889 1.533152 3.075182 0.000000 3.323524 3.915023 6.803429 1.455332 3.026516 2.519203 4.283535 6.433783 3.749211 1.521556 4.563448 0.000000 4.121074 5.118510 6.160235 3.817988 1.224960 1.355029 1.431106 3.579504 2.499867 2.405387 3.371022 3.035241 0.000000 7.356114 6.174166 8.305642 6.052688 3.947044 3.066403 3.736261 5.103920 2.559729 3.746437 1.529124 5.195270 3.342748 0.000000 2.741921 2.728175 4.560838 1.358639 4.190295 3.108426 4.233326 6.101243 3.863347 3.103875 5.214278 2.434977 3.657990 6.123480 0.000000 4.723235 5.347560 4.262757 4.972780 3.530988 3.012605 1.391518 2.259947 3.152567 4.408581 4.389339 4.879034 2.548963 4.541500 4.086748 0.000000 5.394662 7.043109 6.296948 6.038896 2.849166 3.609945 1.375152 1.309704 4.078192 4.862873 4.778981 5.423613 2.474644 4.207785 5.516850 2.219961 0.000000 1.754345 4.013303 4.008844 2.436887 4.140613 3.698734 4.029818 5.565916 4.600339 3.974485 6.029497 3.182401 3.753118 6.703894 1.404649 3.787832 5.126395 0.000000 4.020611 1.754653 4.006020 2.384497 5.089452 3.477746 4.621355 6.367866 3.675678 3.695980 5.055053 3.483408 4.279689 6.184673 1.404405 4.150773 5.956117 2.391394 0.000000 5.595630 6.629707 4.575805 6.273068 4.386925 4.273814 2.192083 1.387738 4.327253 5.687148 5.382063 6.146756 3.594150 5.274693 5.338332 1.362657 2.150797 4.831215 5.386267 0.000000 2.699275 4.530904 2.720077 3.704226 4.939820 4.434899 4.198664 5.270388 5.057451 5.040580 6.572767 4.481527 4.382936 7.227240 2.445907 3.526899 5.166439 1.390322 2.776923 4.319908 0.000000 4.535269 2.708166 2.720729 3.671209 5.778463 4.260915 4.789778 6.135095 4.234206 4.828618 5.690879 4.707367 4.858828 6.754044 2.449211 3.933556 6.013963 2.783674 1.389419 4.954364 2.424703 0.000000 3.990696 3.996054 1.758246 4.159766 5.683120 4.656226 4.562101 5.566726 4.871456 5.376440 6.397462 5.086100 4.874616 7.229226 2.802994 3.589175 5.610007 2.389739 2.385673 4.378799 1.388190 1.389024 0.000000 5.882202 4.338738 5.577350 4.746608 3.843246 2.107668 2.479065 4.011428 1.086519 3.421244 2.149568 4.519153 2.647588 2.792332 4.254483 2.423815 3.528046 4.738213 3.964976 3.446773 4.910512 4.172826 4.625477 0.000000 5.738289 2.795408 5.753652 3.754908 4.362915 2.089257 3.713550 5.578924 1.090149 2.729388 2.170366 3.781108 3.294039 3.498443 3.497945 3.658899 4.973290 4.453228 2.996518 4.894235 4.890550 3.605794 4.503978 1.754401 0.000000 5.180437 3.186497 7.163158 2.660758 3.782178 2.079405 4.447626 6.642231 2.491145 1.088878 2.894486 2.141567 3.291861 3.924932 3.314371 4.950265 5.668221 4.451751 3.561489 6.268556 5.460341 4.759060 5.563954 3.537637 2.352611 0.000000 5.080525 4.834253 7.975417 3.391031 2.654376 2.121403 4.078752 6.207521 3.088995 1.094799 3.192650 2.126480 2.688942 3.510980 4.125799 5.026943 5.024939 4.876575 4.789808 6.203204 5.970543 5.906553 6.395361 3.988967 3.526135 1.765791 0.000000 7.057127 4.662652 8.160141 4.934744 4.459340 2.784984 4.623542 6.489347 2.167621 2.779746 1.094630 4.272314 3.801853 2.164814 5.264038 5.206243 5.567350 6.237400 5.184124 6.297057 6.963049 6.034069 6.849545 3.056670 2.500737 2.372297 2.751390 0.000000 7.772947 4.981924 7.719105 5.889017 5.238859 3.419737 4.596952 6.064163 2.124510 4.030037 1.095664 5.479123 4.301460 2.164627 5.836781 4.843784 5.436021 6.693860 5.428610 5.738733 7.094453 5.909664 6.715741 2.445889 2.433619 3.667224 4.234377 1.753203 0.000000 2.641116 4.756786 6.763426 2.096968 2.432448 2.762379 3.943787 5.951452 4.184374 2.172727 5.059146 1.086872 2.758643 5.433470 2.730845 4.655101 4.925352 2.973685 3.978969 5.802922 4.258932 5.027128 5.112596 4.780277 4.409387 3.056866 2.539512 4.917162 6.036426 0.000000 3.982425 4.406632 7.772698 2.012308 3.780077 3.430381 5.293731 7.443156 4.567610 2.134180 5.151271 1.089797 3.971938 5.776358 3.269776 5.955827 6.374897 4.065772 4.269692 7.216953 5.417061 5.576480 6.030354 5.438453 4.545524 2.495344 2.369128 4.649701 6.065395 1.766765 0.000000 6.786159 6.346884 8.424601 5.703191 3.116385 2.798938 3.450377 4.947303 2.860648 3.320322 2.184085 4.655488 2.804647 1.094242 5.892921 4.521823 3.854889 6.378324 6.202559 5.282484 7.028486 6.878945 7.239198 3.205583 3.857401 3.754323 2.873632 2.529141 3.084237 4.752144 5.190508 0.000000 7.513227 6.572644 7.970801 6.537027 4.146815 3.417773 3.389322 4.346629 2.810542 4.416303 2.179052 5.777504 3.435961 1.094764 6.394551 4.069612 3.638265 6.807331 6.390946 4.571528 7.136306 6.748172 7.088510 2.601863 3.798914 4.678908 4.317075 3.080952 2.530507 5.895978 6.488180 1.769712 0.000000 8.367070 6.937627 9.339279 6.925749 4.858839 4.069805 4.800130 6.022631 3.504351 4.537522 2.172528 6.015806 4.380471 1.093629 7.098844 5.606830 5.152008 7.747182 7.127151 6.269348 8.303659 7.732265 8.275537 3.777274 4.323729 4.595780 4.145385 2.504883 2.498184 6.306727 6.468201 1.762527 1.768301 0.000000 4.507172 4.410392 3.549909 4.386297 3.951035 2.893308 2.164320 3.317018 2.896071 4.179340 4.324354 4.569902 2.875385 4.829616 3.364325 1.074712 3.243953 3.234552 3.189852 2.232439 2.918442 2.883796 2.708044 2.287559 3.082821 4.548335 4.984301 5.053302 4.696407 4.524878 5.647872 4.902746 4.505890 5.893977 0.000000 5.782078 7.705593 7.319586 6.452446 2.714590 3.982323 2.145790 2.138761 4.584401 5.044467 5.032387 5.621234 2.749320 4.194915 6.125285 3.246984 1.078332 5.770052 6.701892 3.205528 5.981268 6.908357 6.541834 4.199627 5.566257 5.926189 4.975579 5.723562 5.781212 5.047886 6.462911 3.643917 3.716201 5.020568 4.222756 0.000000 6.208941 7.077761 4.206547 6.978858 5.437185 5.192223 3.248100 2.159916 5.103487 6.604070 6.186595 7.014402 4.622296 6.163742 5.914603 2.196144 3.175216 5.338844 5.801877 1.079190 4.567520 5.121075 4.435405 4.152048 5.536075 7.109586 7.191447 7.133731 6.408600 6.699489 8.098678 6.271372 5.400549 7.127601 2.747929 4.193737 0.000000 2.823261 5.612149 2.869131 4.582326 5.293455 5.179423 4.517808 5.202627 5.874231 5.845296 7.370068 5.228542 4.875725 7.870111 3.421147 3.848487 5.246152 2.149113 3.858327 4.345915 1.081440 3.406137 2.155482 5.623692 5.826997 6.377410 6.692066 7.818466 7.919173 4.816081 6.149396 7.609344 7.689537 8.960569 3.478142 6.038849 4.487955 0.000000 5.616032 2.840887 2.872265 4.533685 6.629371 4.911142 5.460881 6.674850 4.572557 5.516400 5.923896 5.567924 5.617461 7.082405 3.424443 4.492541 6.657142 3.864968 2.150198 5.414671 3.406853 1.081354 2.157583 4.439983 3.816048 5.284706 6.588227 6.298145 5.944625 5.986368 6.395629 7.360295 7.037769 7.999224 3.425166 7.592696 5.445505 4.303535 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2330743 0.1909243 0.1618841 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= 1065 RedAO= T EigKep= 1.71D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.47D-07 NBFU= 1061 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= 1190 1190 1190 1190 1190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91935580494 -2276.99194041956 -0.072584614620 -2276.99174739776 0.000193021800 -2276.99247595769 -0.000728559933 -2276.99250902183 -0.000033064135 -2276.99251428905 -0.000005267224 -2276.99251553676 -0.000001247708 -2276.99251555599 -0.000000019232 -2276.99251556336 -0.000000007371 -2276.99251556352 -0.000000000154 -2276.99251556353 -0.000000000010 -2276.99251556349 0.000000000041 -2276.99251556 12 2.269585209350e+03 -1.047410511460e+04 3.374061124319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT48140.200S Fri Dec 10 11:08:12 2021 GINC-BELVIS4 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9925156 RMSD=3.426e-09 Dipole=-0.8330326,-1.2536927,-2.1223045 Quadrupole=8.3509935,-4.3015552,-4.0494383,9.6119313,7.533617,-7.6804972 PG=C01 [X(C15H16Cl3N3O2)] 0 2.2437551965 -1.2039598748 2.1725829384 0 0.4791991997 -1.8052395123 -2.9599328554 0 2.9953095576 2.7457548745 -1.4405015892 0 0.8219143376 -2.6050122185 -0.1495518594 0 -1.6955150086 -0.7119065836 2.4646886653 0 -1.6986382369 -0.7603843036 0.178667631 0 -1.5053368106 1.2833513207 1.3634969607 0 -1.6232016475 3.3567374827 2.1494306025 0 -2.3234529019 -0.1662107291 -1.0272202436 0 -1.6191581348 -2.2343808571 0.2010262107 0 -3.7949101068 -0.564758992 -1.1900918444 0 -0.3097908352 -2.7836281297 0.7478500682 0 -1.6582450217 -0.1394373553 1.3823687061 0 -4.6834849399 -0.0923764669 -0.0387833529 0 1.2974234997 -1.356456624 -0.3963330602 0 -0.7299795653 2.0718829734 0.5188893951 0 -2.0039173306 2.1176103151 2.3363648483 0 1.9763152117 -0.578077112 0.5556493945 0 1.2268378759 -0.8393914628 -1.700179009 0 -0.8173186321 3.3360976724 1.0198545642 0 2.4971278664 0.6744279631 0.250722053 0 1.7483991434 0.4029270139 -2.0394472189 0 2.3662335657 1.151958194 -1.0461597181 0 -2.2526489815 0.9165718115 -0.9716178147 0 -1.742705538 -0.4871559629 -1.8921776459 0 -1.7523331906 -2.5823160098 -0.8221354419 0 -2.4312364385 -2.6496779167 0.8065359047 0 -3.8786001333 -1.6496931695 -1.3089580345 0 -4.1369855104 -0.1239697299 -2.1330497933 0 -0.0811092722 -2.3760687308 1.7291201763 0 -0.3985643394 -3.8663190611 0.8347853483 0 -4.392061986 -0.5515672615 0.910732957 0 -4.6300263975 0.9943053686 0.0827650125 0 -5.7286077652 -0.3574676664 -0.2217305636 0 -0.1912546778 1.6594747223 -0.31459715 0 -2.6362316775 1.7467714545 3.1272238145 0 -0.342782354 4.2299425166 0.6450112718 0 2.9986808647 1.2564206265 1.0118006437 0 1.6671770737 0.7736891613 -3.052000754