Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2985,-2.2869,-1.3876;5.4463,.6251,.3583;-1.9874,2.116,1.2096;-2.6585,-.7017,.6264;-3.6886,-.0586,1.1929;-4.3445,-2.0573,.4467;-1.6886,1.7342,-1.2213;-1.3075,1.3599,.2368;-1.3904,3.2267,-1.3936;-3.1575,1.4916,-1.5689;-.8002,.9428,-2.1816;-1.3696,-.1206,.5535;-.3219,-.9233,.7375;1.0882,-.5177,.6399;-3.0734,-1.897,.1814;1.9357,-1.1075,-.2955;1.6407,.4278,1.5016;-4.6751,-.9069,1.0647;3.2743,-.7678,-.3956;2.9744,.7898,1.4245;3.7792,.1866,.4718;-.2563,1.641,.3316;-2.0271,3.8481,-.7631;-.3514,3.4616,-1.1505;-1.5587,3.5311,-2.4283;-3.4242,.4345,-1.5971;-3.3654,1.8873,-2.5656;-3.8373,1.9977,-.8816;-.9914,-.1309,-2.1409;.2617,1.0991,-1.9748;-.978,1.2616,-3.2107;-.4954,-1.97,.9688;-2.871,1.7375,1.3333;-2.4303,-2.5889,-.3393;1.0137,.8846,2.2565;-5.6664,-.6881,1.4293;3.9068,-1.2358,-1.137;3.3771,1.5281,2.1038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508842/Gau-68235.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508842/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_E CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7291 1.7276 1.4072 0.9691 1.34 1.4157 1.3412 1.3074 1.3083 1.3471 1.5529 1.5318 1.5288 1.5289 1.5154 1.0921 1.0904 1.0926 1.0916 1.0905 1.0923 1.0912 1.0914 1.0931 1.092 1.3325 1.4705 1.0859 1.3932 1.3934 1.0786 1.3847 1.3842 1.0825 1.0786 1.3851 1.0811 1.3853 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 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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.6025 121.6418 109.2792 129.0786 103.1323 103.1111 107.014 114.274 108.8066 108.4274 108.6981 109.4727 113.6404 111.1395 105.477 114.9382 104.8151 105.827 112.1205 111.6904 110.3824 107.7044 107.4044 107.3133 113.2411 109.4397 112.4472 106.3242 108.2665 106.7461 112.5832 111.8177 110.2531 107.6879 107.0903 107.1404 116.6882 117.4808 125.8117 125.354 118.9717 115.6707 120.7351 121.7582 117.4671 110.0262 123.1827 126.7718 119.2531 118.5469 122.1937 121.6738 119.2077 119.1163 114.4502 121.9209 123.6288 118.434 120.5995 120.9661 118.9595 120.1705 120.8691 119.0457 119.6901 121.264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 80.8758 -50.6324 -164.8672 -179.9508 0.2775 -39.7701 141.7343 139.9523 -38.5433 -0.3202 178.1783 179.9302 -1.5713 -0.153 179.8535 0.2105 -178.2207 -0.0326 179.9607 57.6275 -172.7521 -57.0235 -62.414 67.2064 -177.065 174.9096 -55.47 60.2586 -65.1357 55.8591 175.1635 58.5823 179.5771 -61.1185 177.5109 -61.4943 57.8101 -68.1641 173.4144 54.9633 172.588 54.1666 -64.2845 54.1493 -64.2722 177.2767 66.1883 -55.208 -174.2919 -177.6063 60.9974 -58.0865 -59.336 179.2676 60.1838 59.9774 -121.6684 -70.861 107.4931 173.9933 -7.6526 177.1035 -2.181 -1.2389 179.4766 -119.4664 62.879 59.839 -117.8155 2.2405 -178.6888 179.9929 -0.9365 178.7663 -0.6781 1.0384 -178.406 179.3859 -0.3904 0.309 -179.4674 -0.5162 179.8386 178.9287 -0.7165 -179.8553 0.2546 -0.0798 -179.9699 179.9575 -0.153 -0.3999 179.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1980.1679662497 38 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.26D-07 NBFU= 577 Berny optimization. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00325 0.00367 0.00402 0.00617 0.00910 0.01240 0.01705 0.01929 0.01992 0.02103 0.02204 0.02239 0.02252 0.02268 0.02287 0.02288 0.02293 0.02295 0.02476 0.02601 0.02661 0.02893 0.03504 0.04569 0.04847 0.05205 0.05319 0.05414 0.05472 0.05534 0.05615 0.05623 0.05694 0.06016 0.07059 0.08527 0.14890 0.15266 0.15455 0.15893 0.15924 0.15994 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16020 0.16034 0.16066 0.16197 0.16293 0.17248 0.18718 0.19387 0.22376 0.22858 0.23127 0.23948 0.24534 0.24957 0.25004 0.25059 0.26540 0.27898 0.29008 0.29304 0.29645 0.29863 0.31753 0.32551 0.33248 0.34364 0.34466 0.34535 0.34578 0.34625 0.34683 0.34701 0.34726 0.35006 0.35091 0.35286 0.35703 0.35814 0.35879 0.36136 0.36183 0.36663 0.37958 0.41323 0.42961 0.43428 0.43671 0.47272 0.47673 0.47932 0.48182 0.50986 0.51378 0.52763 0.55023 0.56176 0.61151 0.61858 0.66146 -7.07463464e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33253 3.32945 2.71032 1.83768 2.58094 2.70389 2.55324 2.49436 2.49968 2.57206 2.95659 2.91095 2.90541 2.90692 2.87061 2.05707 2.06448 2.06946 2.06761 2.06330 2.06804 2.06506 2.06526 2.06876 2.06740 2.52755 2.78898 2.05299 2.64752 2.64966 2.03776 2.62782 2.62667 2.04755 2.03952 2.62616 2.04393 2.62778 2.04529 1.88699 2.12049 1.90338 2.25868 1.79922 1.80402 1.86341 1.97850 1.89945 1.89879 1.90351 1.91835 1.96959 1.93925 1.83246 2.00797 1.84024 1.85877 1.94201 1.94076 1.92227 1.88667 1.88695 1.88321 1.96360 1.90906 1.94606 1.87176 1.89185 1.87814 1.95308 1.94386 1.91929 1.88334 1.87981 1.88181 2.02651 2.05148 2.20352 2.19754 2.06604 2.01917 2.11508 2.12299 2.04446 1.92234 2.14074 2.21990 2.08883 2.05640 2.13782 2.12643 2.07343 2.08329 1.99579 2.12758 2.15982 2.06178 2.10796 2.11344 2.07268 2.10382 2.10667 2.07379 2.08630 2.12309 1.47459 -0.81062 -2.81328 3.11320 0.00677 -0.77748 2.42235 2.32109 -0.76226 -0.00766 3.11400 -3.11045 0.01122 -0.00385 3.13734 0.00497 -3.11557 -0.00058 3.14142 1.05840 -2.97458 -0.93220 -1.03208 1.21813 -3.02268 3.11073 -0.92225 1.12013 -1.07714 1.02711 3.11384 1.06403 -3.11491 -1.02819 -3.12679 -1.02254 1.06418 -1.18405 3.02093 0.94575 3.02896 0.95076 -1.12442 0.94583 -1.13238 3.07563 1.17988 -0.92988 -3.01488 -3.07657 1.09685 -0.98815 -0.99633 -3.10609 1.09209 1.06554 -2.14010 -1.19960 1.87795 3.05174 -0.15389 3.09088 -0.01761 0.01415 -3.09434 -2.14132 1.04039 0.96796 -2.13352 0.04050 -3.11933 -3.13946 -0.01611 3.11811 -0.01354 0.01508 -3.11657 3.13029 -0.00644 0.00662 -3.13011 -0.00473 -3.14091 3.12686 -0.00932 -3.14012 0.00459 -0.00340 3.14130 3.13923 -0.00550 -0.00778 3.13068 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 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0.00002 0.00003 0.00005 0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00002 0.00002 0.00004 0.00006 0.00006 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 0.00007 0.00005 0.00007 0.00006 0.00013 0.00006 0.00013 0.00002 0.00009 0.00001 -0.00003 -0.00006 -0.00010 -0.00010 -0.00013 -0.00006 -0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00008 -0.00007 -0.00005 -0.00011 -0.00011 0.00014 0.00009 0.00015 0.00009 0.00002 0.00004 0.00002 0.00003 0.00017 0.00000 0.00008 0.00006 -0.00016 0.00001 0.00014 0.00012 0.00013 0.00014 0.00012 0.00013 0.00013 0.00011 0.00013 0.00006 0.00005 0.00005 0.00008 0.00007 0.00008 0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00000 0.00002 0.00002 0.00016 0.00014 0.00015 0.00017 0.00015 0.00017 0.00013 0.00011 0.00013 0.00008 0.00014 0.00008 0.00014 0.00005 0.00011 0.00007 0.00003 0.00002 -0.00003 -0.00020 -0.00016 -0.00015 -0.00012 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 3.33254 3.32946 2.71036 1.83769 2.58094 2.70390 2.55322 2.49433 2.49967 2.57204 2.95655 2.91094 2.90541 2.90692 2.87059 2.05708 2.06449 2.06946 2.06761 2.06331 2.06804 2.06506 2.06525 2.06876 2.06741 2.52756 2.78896 2.05298 2.64752 2.64966 2.03776 2.62783 2.62667 2.04755 2.03953 2.62616 2.04393 2.62777 2.04529 1.88701 2.12049 1.90337 2.25868 1.79922 1.80402 1.86343 1.97852 1.89947 1.89878 1.90349 1.91833 1.96960 1.93922 1.83245 2.00797 1.84026 1.85877 1.94203 1.94075 1.92229 1.88666 1.88693 1.88321 1.96359 1.90908 1.94609 1.87174 1.89184 1.87812 1.95311 1.94386 1.91930 1.88335 1.87978 1.88178 2.02650 2.05149 2.20353 2.19753 2.06605 2.01918 2.11510 2.12298 2.04445 1.92234 2.14076 2.21988 2.08883 2.05639 2.13783 2.12643 2.07343 2.08328 1.99579 2.12758 2.15982 2.06176 2.10797 2.11344 2.07268 2.10381 2.10668 2.07379 2.08629 2.12310 1.47451 -0.81069 -2.81333 3.11309 0.00665 -0.77734 2.42244 2.32124 -0.76217 -0.00764 3.11404 -3.11043 0.01125 -0.00368 3.13734 0.00504 -3.11551 -0.00074 3.14143 1.05854 -2.97446 -0.93207 -1.03194 1.21824 -3.02255 3.11086 -0.92214 1.12025 -1.07708 1.02716 3.11389 1.06411 -3.11484 -1.02811 -3.12675 -1.02251 1.06422 -1.18408 3.02092 0.94574 3.02891 0.95073 -1.12445 0.94583 -1.13236 3.07564 1.18004 -0.92975 -3.01473 -3.07640 1.09699 -0.98799 -0.99620 -3.10599 1.09222 1.06562 -2.13996 -1.19952 1.87808 3.05180 -0.15378 3.09096 -0.01758 0.01417 -3.09437 -2.14151 1.04023 0.96781 -2.13364 0.04054 -3.11931 -3.13946 -0.01613 3.11809 -0.01355 0.01509 -3.11655 3.13029 -0.00646 0.00664 -3.13011 -0.00475 -3.14093 3.12684 -0.00934 -3.14013 0.00457 -0.00339 3.14130 3.13924 -0.00548 -0.00777 3.13070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001044 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.452237e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7635 1.7619 1.4342 0.9725 1.3658 1.4308 1.3511 1.32 1.3228 1.3611 1.5646 1.5404 1.5375 1.5383 1.5191 1.0886 1.0925 1.0951 1.0941 1.0918 1.0944 1.0928 1.0929 1.0947 1.094 1.3375 1.4759 1.0864 1.401 1.4021 1.0783 1.3906 1.39 1.0835 1.0793 1.3897 1.0816 1.3906 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1168 121.4949 109.0554 129.4128 103.0875 103.3629 106.7658 113.3598 108.8303 108.7927 109.0633 109.9134 112.8491 111.1106 104.9921 115.0484 105.4381 106.4998 111.2692 111.1973 110.1378 108.0983 108.1144 107.9001 112.5058 109.3812 111.5009 107.244 108.3948 107.6097 111.9032 111.375 109.9672 107.9076 107.705 107.8195 116.1103 117.5412 126.2526 125.9098 118.3752 115.6902 121.1853 121.6381 117.1388 110.142 122.6556 127.1911 119.6814 117.8228 122.4879 121.8354 118.7985 119.3636 114.3504 121.9011 123.7484 118.1312 120.7772 121.091 118.7556 120.5402 120.7035 118.8195 119.5359 121.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 84.4877 -46.4449 -161.1889 178.3732 0.3877 -44.5463 138.7906 132.9889 -43.6742 -0.4391 178.4192 -178.2157 0.6426 -0.2208 179.7565 0.2846 -178.5088 -0.0331 179.9901 60.642 -170.4307 -53.4113 -59.1336 69.7936 -173.187 178.2319 -52.8408 64.1785 -61.7155 58.8492 178.4096 60.9642 -178.4711 -58.9107 -179.1518 -58.5871 60.9733 -67.841 173.0868 54.1875 173.5467 54.4745 -64.4248 54.1919 -64.8803 176.2204 67.6023 -53.2783 -172.74 -176.2748 62.8447 -56.617 -57.0855 -177.966 62.5722 61.0507 -122.6187 -68.7322 107.5984 174.8521 -8.8173 177.0947 -1.009 0.8108 -177.2929 -122.6884 59.6098 55.46 -122.2417 2.3207 -178.7246 -179.878 -0.9233 178.6544 -0.7757 0.8637 -178.5664 179.3525 -0.3691 0.3794 -179.3422 -0.2708 -179.9609 179.1561 -0.534 -179.9158 0.2628 -0.195 179.9835 179.8647 -0.3151 -0.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495336642 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 0 309.0859999999998 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0.4469510 0.1484762 0.1345975 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.52D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.97D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 -5.27650529e-01 -1.90571717e-01 3.17612283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004383904 -0.010840742 -0.010368353 0.015132168 0.004006627 -0.001029878 -0.004848072 0.010444381 0.009460763 0.010024734 -0.001219671 -0.003399647 -0.005003059 0.015956254 0.008791456 -0.011452016 -0.011180507 -0.002333086 -0.000787482 0.001253852 -0.002463850 0.010306647 -0.005917796 -0.006870809 0.000977448 0.005439396 -0.000784286 -0.005599097 -0.000879472 -0.001559267 0.003510859 -0.003029118 -0.004034931 0.004642425 0.001712944 0.000972044 0.001485569 -0.002158150 0.002692299 -0.002971270 -0.000924218 0.001460829 0.010134106 -0.010262321 -0.008497024 0.003008887 0.004658220 0.004174226 -0.001565580 0.002986073 0.004056784 -0.016126360 0.001720855 0.005177642 0.003368250 -0.002155405 -0.003458146 0.000579297 0.003370764 0.003788736 -0.007570673 -0.002025748 0.000173688 -0.001979579 0.000253573 0.000262526 -0.001072615 -0.000153044 0.001680096 0.001904155 -0.000339879 0.000778217 -0.000542239 -0.000173049 -0.001985988 0.000810380 -0.001819929 0.001393867 0.000416822 0.000996041 -0.001614712 0.000136474 0.000346366 0.002075931 -0.000654021 -0.001014617 0.001136065 0.001047959 0.000131838 0.001172097 -0.000794824 0.000944914 -0.001277705 -0.000118224 -0.000317320 -0.000942858 -0.002410680 -0.001440176 0.000742743 0.000607553 0.000771399 0.000153979 -0.001002980 0.000185265 0.000214581 -0.000559190 0.000247366 0.000256651 0.000417230 -0.000179511 -0.000421606 0.000930901 0.000604548 0.000426927 0.016126360 0.004785309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02366712495 -1742.02366970113 -0.000002576186 -1742.02366969034 0.000000010795 -1742.02366973685 -0.000000046512 -1742.02366973832 -0.000000001468 -1742.02366973876 -0.000000000438 -1742.02366973862 0.000000000139 -1742.02366973878 -0.000000000163 -1742.02366974 8 1.736277165093e+03 -8.021975222945e+03 2.581189832172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT146924.300S Tue Jul 6 08:54:18 2021 Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.307750 0.378548 -0.245043 0.234877 -0.096557 -0.229972 0.665319 -0.176202 -0.531370 -0.702600 -0.647301 -0.825686 -0.900810 0.513789 0.013415 0.202760 -0.437793 -0.050029 -0.455152 -0.621015 0.586094 0.171876 0.160452 0.146471 0.152999 0.154553 0.159771 0.170795 0.161415 0.163246 0.159324 0.202277 0.280917 0.196943 0.182423 0.176360 0.195193 0.181964 -0.00000 -101.56673 -101.56501 -19.12332 -14.41998 -14.35731 -14.32326 -10.25604 -10.25345 -10.25285 -10.24027 -10.23470 -10.23351 -10.21429 -10.20374 -10.20104 -10.19846 -10.19664 -10.18468 -10.15227 -10.15020 -10.14928 -9.48147 -9.47954 -7.24596 -7.24409 -7.23638 -7.23593 -7.23444 -7.23404 -1.10087 -1.02686 -0.92855 -0.92006 -0.88564 -0.87064 -0.84216 -0.81978 -0.79971 -0.76268 -0.74741 -0.69215 -0.68339 -0.68116 -0.66381 -0.64231 -0.63389 -0.60933 -0.58905 -0.55478 -0.53825 -0.53473 -0.50731 -0.49815 -0.48858 -0.47577 -0.46812 -0.46446 -0.45219 -0.44826 -0.44515 -0.43490 -0.43054 -0.42006 -0.41129 -0.39367 -0.38692 -0.38399 -0.37845 -0.37450 -0.37027 -0.36381 -0.36077 -0.34761 -0.33807 -0.33300 -0.32954 -0.32597 -0.32562 -0.31370 -0.30339 -0.29726 -0.28215 -0.27790 -0.26938 -0.24857 -0.05550 -0.03879 -0.02815 -0.01251 0.00073 0.00447 0.01104 0.01504 0.01849 0.02409 0.02600 0.03435 0.03782 0.04078 0.04322 0.04475 0.05104 0.05396 0.05565 0.06056 0.06776 0.07165 0.07221 0.07707 0.08052 0.08421 0.08610 0.09107 0.09836 0.09995 0.10547 0.10635 0.10938 0.11401 0.11649 0.11986 0.12068 0.12293 0.12956 0.13418 0.13579 0.14000 0.14253 0.14555 0.14688 0.15268 0.15696 0.15904 0.15930 0.16445 0.16690 0.17019 0.17365 0.17650 0.17999 0.18394 0.18520 0.18876 0.19228 0.19945 0.20164 0.20290 0.20586 0.20748 0.20883 0.21225 0.21400 0.21635 0.21818 0.22045 0.22469 0.22693 0.23234 0.23433 0.23537 0.23746 0.24067 0.24232 0.24635 0.24855 0.25283 0.25551 0.26060 0.26297 0.26374 0.27042 0.27449 0.27518 0.27719 0.27978 0.28382 0.28624 0.28801 0.29039 0.29301 0.29770 0.30190 0.30820 0.31309 0.31613 0.32126 0.32380 0.32739 0.33147 0.33523 0.33606 0.34076 0.35052 0.35635 0.36242 0.36444 0.37472 0.37862 0.39167 0.39304 0.40479 0.41388 0.41911 0.42122 0.42449 0.43121 0.43564 0.44724 0.44869 0.45766 0.46141 0.46628 0.47717 0.48080 0.48952 0.49682 0.50286 0.51098 0.51643 0.52212 0.53371 0.54526 0.55324 0.55717 0.56607 0.56951 0.57490 0.58186 0.58640 0.59146 0.59830 0.60149 0.60421 0.60896 0.61715 0.62374 0.63034 0.63211 0.63714 0.64797 0.65423 0.65602 0.66165 0.66565 0.66812 0.67023 0.68227 0.68620 0.69087 0.69887 0.70206 0.70656 0.71508 0.71790 0.72196 0.72704 0.73525 0.73932 0.74319 0.75110 0.75425 0.76231 0.76706 0.77850 0.78506 0.78687 0.79828 0.81374 0.81722 0.82192 0.83211 0.84071 0.84791 0.85012 0.85499 0.85992 0.86202 0.86861 0.87645 0.88041 0.88419 0.89768 0.89923 0.90004 0.90245 0.90949 0.92223 0.92906 0.93274 0.93399 0.94036 0.95391 0.95819 0.96486 0.97424 0.97635 0.98201 0.98968 1.01034 1.01081 1.02414 1.03110 1.03981 1.05534 1.06300 1.07219 1.07929 1.08957 1.10427 1.11159 1.11909 1.13408 1.14566 1.15085 1.16447 1.18194 1.18810 1.19070 1.20771 1.21415 1.23314 1.24326 1.25098 1.26033 1.26537 1.27784 1.29131 1.31336 1.31747 1.31833 1.34311 1.34677 1.36820 1.37340 1.39532 1.41615 1.42555 1.44111 1.46232 1.46748 1.47607 1.48437 1.49569 1.50969 1.51619 1.53023 1.53314 1.53999 1.54986 1.55808 1.56362 1.56449 1.56822 1.58671 1.59050 1.60359 1.60995 1.61717 1.62303 1.63306 1.64952 1.65797 1.66672 1.66979 1.67858 1.68985 1.69772 1.70246 1.71575 1.72467 1.73090 1.74093 1.75631 1.76340 1.76732 1.77625 1.78385 1.79507 1.80045 1.81211 1.82493 1.82878 1.84144 1.84983 1.86247 1.86714 1.87141 1.88416 1.90069 1.91152 1.91287 1.92649 1.93019 1.94750 1.95549 1.97046 1.97489 1.98760 2.00148 2.01395 2.02433 2.02676 2.04658 2.05345 2.06365 2.06981 2.09237 2.11916 2.12452 2.13488 2.14124 2.16221 2.16935 2.19029 2.19551 2.21097 2.24671 2.24931 2.26126 2.27031 2.27552 2.28782 2.30718 2.32060 2.32437 2.34527 2.35177 2.37394 2.38442 2.39258 2.41150 2.41945 2.43296 2.45322 2.45657 2.46727 2.47134 2.48870 2.49489 2.51731 2.52797 2.54461 2.54779 2.55292 2.55857 2.56352 2.56532 2.57409 2.58090 2.59399 2.60130 2.60300 2.61720 2.62654 2.64613 2.66146 2.66230 2.68601 2.68886 2.69198 2.71101 2.72156 2.73921 2.74865 2.76134 2.76795 2.77262 2.77836 2.79137 2.79287 2.81305 2.82038 2.82919 2.83484 2.84112 2.84819 2.85478 2.87276 2.87572 2.89692 2.91836 2.92338 2.93941 2.94983 2.96369 3.00685 3.01770 3.03813 3.04926 3.06346 3.07274 3.09992 3.11752 3.12636 3.13506 3.15258 3.15896 3.18590 3.18920 3.21962 3.23968 3.25598 3.27473 3.30317 3.32187 3.33895 3.35216 3.46068 3.47869 3.53341 3.54774 3.56160 3.63268 3.63704 3.68347 3.70746 3.73654 3.78626 3.79390 3.80397 3.81174 3.83021 3.83883 3.84457 3.86652 3.87924 3.90658 3.91803 3.93157 4.00957 4.04842 4.06456 4.12787 4.14802 4.19688 4.26058 4.30662 4.31476 4.42123 4.47844 4.66539 4.80909 4.82288 5.14424 5.20532 5.42717 5.43395 5.68198 9.76962 9.81432 23.48755 23.72970 23.81037 23.83745 23.88084 23.92945 23.93212 23.94357 23.99106 24.00227 24.00859 24.02147 24.06530 24.14370 24.24510 25.82819 25.94816 26.10491 26.28866 26.57876 26.73990 35.49142 35.53256 35.69214 49.97102 215.76069 215.81365 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.337673 0.392141 -0.265296 0.222584 -0.109208 -0.229946 0.666452 -0.201606 -0.551121 -0.698279 -0.643094 -0.887696 -0.910174 0.666061 -0.003617 0.202140 -0.407140 -0.047770 -0.511322 -0.650101 0.585841 0.173964 0.161905 0.146341 0.154043 0.152741 0.160104 0.170076 0.158592 0.162813 0.160160 0.205280 0.280325 0.202630 0.187720 0.182857 0.198865 0.185063 -0.00000 -5.41581113e-01 -2.11502632e-01 3.20930059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3766 -0.5376 0.8157 1.6880 -154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730 -6.6261 -0.8031 7.4292 4.2726 2.4086 2.8730 19.0882 -4.3976 3.9557 -38.6670 39.4350 -11.6184 -8.3763 -0.0767 10.8426 17.9422 -7908.0825 -2207.1003 -1210.6516 277.0030 -241.8571 59.5890 -16.7891 12.5817 -21.9978 -1813.6290 -1435.0849 -549.5484 -16.4008 32.2857 -23.4039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0236697 7.337E-9 6.241E-6 -5.0868855,-0.7490851,5.8359706,-2.9749515,1.6838269,-1.8689428 C01[X(C15H17Cl2N3O1)] 0.5462001 -0.2358813 -0.2950678 0.000001225 0.000002997 -0.000003133 -0.000000004 0.000002301 0.000002679 -0.000003327 0.000005137 0.000014119 -0.000008580 -0.000007278 -0.000009330 -0.000015188 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0.000001724 0.000000423 -0.000004263 -0.000007558 -0.000004350 0.000003451 -0.000001006 -0.000003587 -0.000005804 -0.000000134 -0.000002265 0.000002147 -0.000001369 -0.000004318 -0.000002474 0.000000165 0.000003731 0.000000768 -0.000003001 -0.000000441 0.000003421 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4005,-2.3742,-1.3515;5.533,.6341,.4348;-1.9997,2.1369,1.2186;-2.6476,-.7082,.6131;-3.6857,-.0931,1.2529;-4.376,-2.0248,.3212;-1.7185,1.7356,-1.2325;-1.3014,1.3675,.2299;-1.3747,3.2239,-1.4314;-3.2173,1.5323,-1.5083;-.8861,.8922,-2.2134;-1.3467,-.115,.5578;-.2922,-.9199,.7288;1.1256,-.5179,.6481;-3.09,-1.8587,.0598;2.0047,-1.1356,-.2511;1.6619,.4611,1.4965;-4.6938,-.921,1.0513;3.3508,-.7964,-.3317;3.0029,.8231,1.4427;3.8307,.1886,.5231;-.2602,1.6723,.3196;-1.9366,3.8563,-.74;-.3073,3.4087,-1.2705;-1.6196,3.534,-2.4516;-3.5057,.4794,-1.4947;-3.4599,1.9223,-2.5016;-3.8344,2.0683,-.783;-1.1416,-.1689,-2.1571;.1858,.9914,-2.0147;-1.0686,1.2244,-3.2397;-.4728,-1.9745,.9168;-2.8532,1.704,1.3912;-2.4538,-2.5074,-.5209;1.0111,.9393,2.2187;-5.6808,-.7233,1.4407;4.0027,-1.284,-1.0439;3.395,1.5813,2.1082; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4005,-2.3742,-1.3515;5.533,.6341,.4348;-1.9997,2.1369,1.2186;-2.6476,-.7082,.6131;-3.6857,-.0931,1.2529;-4.376,-2.0248,.3212;-1.7185,1.7356,-1.2325;-1.3014,1.3675,.2299;-1.3747,3.2239,-1.4314;-3.2173,1.5323,-1.5083;-.8861,.8922,-2.2134;-1.3467,-.115,.5578;-.2922,-.9199,.7288;1.1256,-.5179,.6481;-3.09,-1.8587,.0598;2.0047,-1.1356,-.2511;1.6619,.4611,1.4965;-4.6938,-.921,1.0513;3.3508,-.7964,-.3317;3.0029,.8231,1.4427;3.8307,.1886,.5231;-.2602,1.6723,.3196;-1.9366,3.8563,-.74;-.3073,3.4087,-1.2705;-1.6196,3.534,-2.4516;-3.5057,.4794,-1.4947;-3.4599,1.9223,-2.5016;-3.8344,2.0683,-.783;-1.1416,-.1689,-2.1571;.1858,.9914,-2.0147;-1.0686,1.2244,-3.2397;-.4728,-1.9745,.9168;-2.8532,1.704,1.3912;-2.4538,-2.5074,-.5209;1.0111,.9393,2.2187;-5.6808,-.7233,1.4407;4.0027,-1.284,-1.0439;3.395,1.5813,2.1082; Optimization diniconazole_E CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7635 1.7619 1.4342 0.9725 1.3658 1.4308 1.3511 1.32 1.3228 1.3611 1.5646 1.5404 1.5375 1.5383 1.5191 1.0886 1.0925 1.0951 1.0941 1.0918 1.0944 1.0928 1.0929 1.0947 1.094 1.3375 1.4759 1.0864 1.401 1.4021 1.0783 1.3906 1.39 1.0835 1.0793 1.3897 1.0816 1.3906 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1168 121.4949 109.0554 129.4128 103.0875 103.3629 106.7658 113.3598 108.8303 108.7927 109.0633 109.9134 112.8491 111.1106 104.9921 115.0484 105.4381 106.4998 111.2692 111.1973 110.1378 108.0983 108.1144 107.9001 112.5058 109.3812 111.5009 107.244 108.3948 107.6097 111.9032 111.375 109.9672 107.9076 107.705 107.8195 116.1103 117.5412 126.2526 125.9098 118.3752 115.6902 121.1853 121.6381 117.1388 110.142 122.6556 127.1911 119.6814 117.8228 122.4879 121.8354 118.7985 119.3636 114.3504 121.9011 123.7484 118.1312 120.7772 121.091 118.7556 120.5402 120.7035 118.8195 119.5359 121.6443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 84.4877 -46.4449 -161.1889 178.3732 0.3877 -44.5463 138.7906 132.9889 -43.6742 -0.4391 178.4192 -178.2157 0.6426 -0.2208 179.7565 0.2846 -178.5088 -0.0331 179.9901 60.642 -170.4307 -53.4113 -59.1336 69.7936 -173.187 178.2319 -52.8408 64.1785 -61.7155 58.8492 178.4096 60.9642 -178.4711 -58.9107 -179.1518 -58.5871 60.9733 -67.841 173.0868 54.1875 173.5467 54.4745 -64.4248 54.1919 -64.8803 176.2204 67.6023 -53.2783 -172.74 -176.2748 62.8447 -56.617 -57.0855 -177.966 62.5722 61.0507 -122.6187 -68.7322 107.5984 174.8521 -8.8173 177.0947 -1.009 0.8108 -177.2929 -122.6884 59.6098 55.46 -122.2417 2.3207 -178.7246 -179.878 -0.9233 178.6544 -0.7757 0.8637 -178.5664 179.3525 -0.3691 0.3794 -179.3422 -0.2708 -179.9609 179.1561 -0.534 -179.9158 0.2628 -0.195 179.9835 179.8647 -0.3151 -0.4457 179.3745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00351 0.00368 0.00393 0.00555 0.00621 0.00818 0.00916 0.01585 0.01707 0.01771 0.01864 0.02162 0.02269 0.02330 0.02475 0.02518 0.02739 0.02905 0.03015 0.03063 0.03217 0.03672 0.04427 0.04452 0.04510 0.04533 0.04619 0.04665 0.04676 0.04825 0.05188 0.05745 0.06091 0.07111 0.07200 0.07780 0.10865 0.11358 0.11634 0.11813 0.11825 0.11871 0.12305 0.12356 0.12738 0.13063 0.13748 0.14118 0.14334 0.14543 0.15187 0.15322 0.15428 0.15966 0.17512 0.17673 0.17783 0.18104 0.18567 0.18827 0.19567 0.19785 0.21887 0.22414 0.22835 0.24787 0.24955 0.25284 0.25687 0.27051 0.27426 0.28008 0.29808 0.31176 0.32641 0.32851 0.32907 0.33026 0.33111 0.33137 0.33361 0.33379 0.33743 0.34049 0.34117 0.34389 0.35303 0.35840 0.36231 0.36373 0.36402 0.36928 0.37350 0.37383 0.40122 0.41049 0.42005 0.43178 0.43860 0.46224 0.46652 0.47178 0.49578 0.50401 0.53093 0.57753 0.63414 Angle between quadratic step and forces= 69.68 degrees. 1 2 0.00016632 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33253 3.32945 2.71032 1.83768 2.58094 2.70389 2.55324 2.49436 2.49968 2.57206 2.95659 2.91095 2.90541 2.90692 2.87061 2.05707 2.06448 2.06946 2.06761 2.06330 2.06804 2.06506 2.06526 2.06876 2.06740 2.52755 2.78898 2.05299 2.64752 2.64966 2.03776 2.62782 2.62667 2.04755 2.03952 2.62616 2.04393 2.62778 2.04529 1.88699 2.12049 1.90338 2.25868 1.79922 1.80402 1.86341 1.97850 1.89945 1.89879 1.90351 1.91835 1.96959 1.93925 1.83246 2.00797 1.84024 1.85877 1.94201 1.94076 1.92227 1.88667 1.88695 1.88321 1.96360 1.90906 1.94606 1.87176 1.89185 1.87814 1.95308 1.94386 1.91929 1.88334 1.87981 1.88181 2.02651 2.05148 2.20352 2.19754 2.06604 2.01917 2.11508 2.12299 2.04446 1.92234 2.14074 2.21990 2.08883 2.05640 2.13782 2.12643 2.07343 2.08329 1.99579 2.12758 2.15982 2.06178 2.10796 2.11344 2.07268 2.10382 2.10667 2.07379 2.08630 2.12309 1.47459 -0.81062 -2.81328 3.11320 0.00677 -0.77748 2.42235 2.32109 -0.76226 -0.00766 3.11400 -3.11045 0.01122 -0.00385 3.13734 0.00497 -3.11557 -0.00058 3.14142 1.05840 -2.97458 -0.93220 -1.03208 1.21813 -3.02268 3.11073 -0.92225 1.12013 -1.07714 1.02711 3.11384 1.06403 -3.11491 -1.02819 -3.12679 -1.02254 1.06418 -1.18405 3.02093 0.94575 3.02896 0.95076 -1.12442 0.94583 -1.13238 3.07563 1.17988 -0.92988 -3.01488 -3.07657 1.09685 -0.98815 -0.99633 -3.10609 1.09209 1.06554 -2.14010 -1.19960 1.87795 3.05174 -0.15389 3.09088 -0.01761 0.01415 -3.09434 -2.14132 1.04039 0.96796 -2.13352 0.04050 -3.11933 -3.13946 -0.01611 3.11811 -0.01354 0.01508 -3.11657 3.13029 -0.00644 0.00662 -3.13011 -0.00473 -3.14091 3.12686 -0.00932 -3.14012 0.00459 -0.00340 3.14130 3.13923 -0.00550 -0.00778 3.13068 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 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0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00000 0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00015 -0.00015 -0.00012 -0.00011 -0.00010 0.00016 0.00016 0.00015 0.00015 0.00004 0.00003 0.00005 0.00005 0.00012 0.00001 0.00003 0.00004 -0.00010 0.00002 0.00012 0.00011 0.00012 0.00009 0.00008 0.00010 0.00011 0.00010 0.00011 0.00009 0.00007 0.00008 0.00013 0.00012 0.00013 0.00008 0.00006 0.00007 0.00009 0.00011 0.00011 0.00004 0.00007 0.00007 0.00009 0.00012 0.00012 0.00020 0.00018 0.00020 0.00022 0.00020 0.00021 0.00018 0.00016 0.00017 0.00005 0.00005 0.00004 0.00004 0.00001 0.00001 0.00005 0.00002 0.00005 0.00002 -0.00014 -0.00010 -0.00011 -0.00006 0.00004 0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 3.33253 3.32945 2.71038 1.83769 2.58095 2.70391 2.55322 2.49432 2.49967 2.57204 2.95652 2.91094 2.90541 2.90693 2.87060 2.05707 2.06449 2.06947 2.06761 2.06331 2.06804 2.06506 2.06526 2.06876 2.06741 2.52757 2.78897 2.05298 2.64752 2.64967 2.03776 2.62783 2.62667 2.04755 2.03953 2.62616 2.04393 2.62778 2.04530 1.88698 2.12050 1.90337 2.25867 1.79922 1.80402 1.86343 1.97853 1.89946 1.89879 1.90349 1.91832 1.96961 1.93922 1.83243 2.00797 1.84027 1.85877 1.94204 1.94076 1.92230 1.88665 1.88693 1.88321 1.96360 1.90908 1.94610 1.87173 1.89184 1.87812 1.95310 1.94387 1.91930 1.88334 1.87978 1.88178 2.02651 2.05148 2.20352 2.19753 2.06605 2.01917 2.11511 2.12297 2.04445 1.92235 2.14078 2.21986 2.08882 2.05639 2.13783 2.12643 2.07344 2.08328 1.99580 2.12757 2.15981 2.06177 2.10796 2.11344 2.07268 2.10381 2.10668 2.07379 2.08629 2.12309 1.47444 -0.81077 -2.81340 3.11309 0.00667 -0.77732 2.42252 2.32124 -0.76211 -0.00762 3.11404 -3.11040 0.01126 -0.00373 3.13735 0.00500 -3.11553 -0.00067 3.14144 1.05852 -2.97447 -0.93208 -1.03198 1.21821 -3.02259 3.11084 -0.92215 1.12024 -1.07705 1.02718 3.11392 1.06416 -3.11479 -1.02806 -3.12671 -1.02248 1.06426 -1.18396 3.02105 0.94586 3.02900 0.95083 -1.12436 0.94592 -1.13225 3.07574 1.18009 -0.92970 -3.01469 -3.07635 1.09704 -0.98794 -0.99615 -3.10594 1.09227 1.06559 -2.14004 -1.19956 1.87799 3.05175 -0.15388 3.09094 -0.01759 0.01420 -3.09433 -2.14146 1.04029 0.96785 -2.13358 0.04055 -3.11931 -3.13946 -0.01613 3.11808 -0.01355 0.01509 -3.11654 3.13029 -0.00646 0.00663 -3.13012 -0.00474 -3.14093 3.12684 -0.00935 -3.14012 0.00457 -0.00339 3.14131 3.13923 -0.00549 -0.00777 3.13069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000854 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.109106e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7635 1.7619 1.4342 0.9725 1.3658 1.4308 1.3511 1.32 1.3228 1.3611 1.5646 1.5404 1.5375 1.5383 1.5191 1.0886 1.0925 1.0951 1.0941 1.0918 1.0944 1.0928 1.0929 1.0947 1.094 1.3375 1.4759 1.0864 1.401 1.4021 1.0783 1.3906 1.39 1.0835 1.0793 1.3897 1.0816 1.3906 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1168 121.4949 109.0554 129.4128 103.0875 103.3629 106.7658 113.3598 108.8303 108.7927 109.0633 109.9134 112.8491 111.1106 104.9921 115.0484 105.4381 106.4998 111.2692 111.1973 110.1378 108.0983 108.1144 107.9001 112.5058 109.3812 111.5009 107.244 108.3948 107.6097 111.9032 111.375 109.9672 107.9076 107.705 107.8195 116.1103 117.5412 126.2526 125.9098 118.3752 115.6902 121.1853 121.6381 117.1388 110.142 122.6556 127.1911 119.6814 117.8228 122.4879 121.8354 118.7985 119.3636 114.3504 121.9011 123.7484 118.1312 120.7772 121.091 118.7556 120.5402 120.7035 118.8195 119.5359 121.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 84.4877 -46.4449 -161.1889 178.3732 0.3877 -44.5463 138.7906 132.9889 -43.6742 -0.4391 178.4192 -178.2157 0.6426 -0.2208 179.7565 0.2846 -178.5088 -0.0331 179.9901 60.642 -170.4307 -53.4113 -59.1336 69.7936 -173.187 178.2319 -52.8408 64.1785 -61.7155 58.8492 178.4096 60.9642 -178.4711 -58.9107 -179.1518 -58.5871 60.9733 -67.841 173.0868 54.1875 173.5467 54.4745 -64.4248 54.1919 -64.8803 176.2204 67.6023 -53.2783 -172.74 -176.2748 62.8447 -56.617 -57.0855 -177.966 62.5722 61.0507 -122.6187 -68.7322 107.5984 174.8521 -8.8173 177.0947 -1.009 0.8108 -177.2929 -122.6884 59.6098 55.46 -122.2417 2.3207 -178.7246 -179.878 -0.9233 178.6544 -0.7757 0.8637 -178.5664 179.3525 -0.3691 0.3794 -179.3422 -0.2708 -179.9609 179.1561 -0.534 -179.9158 0.2628 -0.195 179.9835 179.8647 -0.3151 -0.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1962.5384607930 38 38 38 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 -0.0493770337 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.414622 0.000000 6.206151 7.721072 0.000000 4.798190 8.291971 2.980070 0.000000 6.152724 9.283480 2.795764 1.365773 0.000000 6.024022 10.260249 4.875629 2.192283 2.253068 0.000000 5.160685 7.521837 2.499514 3.200224 3.659341 4.859714 0.000000 4.878672 6.876713 1.434238 2.503593 2.977403 4.579298 1.564562 0.000000 6.248737 7.609638 2.931607 4.611030 4.852648 6.295107 1.540407 2.492212 0.000000 6.050607 9.008403 3.046938 3.137658 3.238142 4.164473 1.537479 2.592153 2.502518 0.000000 4.079336 6.948774 3.816714 3.695001 4.563250 5.206950 1.538275 2.523443 2.507390 2.518176 0.000000 4.036898 6.921514 2.435976 1.430836 2.440176 3.588891 2.601516 1.519061 3.886617 3.237529 2.984276 0.000000 3.050919 6.036134 3.535379 2.367712 3.531832 4.250255 3.596127 2.549407 4.796739 4.424247 3.506088 1.337522 0.000000 2.742189 4.560538 4.140142 3.778143 4.867696 5.713605 4.087008 3.101612 4.957506 5.264441 3.771411 2.506530 1.475866 0.000000 4.735263 8.983989 4.300725 1.351118 2.212642 1.322773 4.058358 3.692838 5.567698 3.738266 4.194322 2.515479 3.025998 4.462620 0.000000 1.763498 4.006469 5.376226 4.751116 5.977358 6.467728 4.802991 4.174547 5.640775 5.997284 4.039718 3.595488 2.506463 1.401009 5.155127 0.000000 4.027179 4.017779 4.036501 4.551928 5.381787 6.634638 4.527612 3.347748 5.042523 5.829573 4.521289 3.203934 2.512998 1.402139 5.479671 2.391849 0.000000 6.710142 10.362726 4.078757 2.103345 1.319959 1.361074 4.596200 4.173776 5.861722 3.840597 5.333272 3.477922 4.413352 5.847202 2.105814 6.827245 6.519470 0.000000 2.707917 2.719567 6.295713 6.073046 7.246956 7.851103 5.737659 5.161516 6.301040 7.067401 4.933984 4.829340 3.796286 2.447329 6.539603 1.390585 2.788576 8.163579 0.000000 4.538467 2.730090 5.177051 5.912795 6.753672 7.988542 5.502756 4.504859 5.760809 6.921127 5.338160 4.536738 3.795422 2.440097 6.799110 2.775233 1.389974 7.901472 2.427478 0.000000 3.998445 1.761871 6.186546 6.540731 7.557000 8.502401 6.022379 5.273923 6.334777 7.457011 5.498374 5.186441 4.274294 2.798684 7.232064 2.384809 2.392775 8.612612 1.389702 1.390562 0.000000 4.682395 5.886684 2.012396 3.384191 3.965031 5.532523 2.130618 1.088555 2.591401 3.479273 2.723300 2.105177 2.624468 2.612577 4.532513 3.652365 2.558713 5.188155 4.422528 3.553888 4.356447 0.000000 7.094253 8.219361 2.606983 4.813611 4.756921 6.454765 2.187985 2.745523 1.092477 2.762458 3.472704 4.219386 5.260472 5.516998 5.884843 6.378953 5.429456 5.799379 7.054867 6.193728 6.950472 2.950019 0.000000 6.030314 6.687032 3.267532 5.096404 5.481121 6.972107 2.189072 2.721264 1.095110 3.470615 2.748938 4.103546 4.767952 4.599175 6.103983 5.199510 4.496972 6.586127 5.652131 5.000372 5.541605 2.354878 1.770899 0.000000 6.725925 8.240241 3.945481 5.333454 5.581033 6.796083 2.174969 3.461983 1.094134 2.729328 2.752050 4.737762 5.631513 5.793329 6.127913 6.307372 5.983283 6.447310 6.924754 6.624346 7.053153 3.604672 1.770289 1.770014 0.000000 5.677561 9.243729 3.518101 2.566961 2.812316 3.213324 2.200251 2.936348 3.475334 1.091849 2.747603 3.037627 4.150689 5.199527 2.838304 5.875292 5.970984 3.139144 7.070559 7.149000 7.614431 3.904898 3.799371 4.342920 3.715402 0.000000 6.588350 9.547538 4.002259 4.157027 4.267223 4.938329 2.162910 3.525361 2.681013 1.094360 2.787193 4.239839 5.343005 6.074720 4.581941 6.654111 6.659883 4.714858 7.647640 7.650712 8.081339 4.273173 3.027212 3.696461 2.446799 1.760164 0.000000 6.889350 9.554487 2.716007 3.326626 2.972951 4.273900 2.188517 2.816548 2.793872 1.092784 3.481564 3.571121 4.874557 5.773870 4.084871 6.681475 6.163505 3.610947 7.748391 7.297372 7.999538 3.761247 2.607700 3.804472 3.136531 1.771819 1.765048 0.000000 3.460411 7.205088 4.177102 3.198917 4.255173 4.477510 2.194304 2.843223 3.477398 2.761141 1.092886 2.723166 3.100603 3.623664 3.401015 3.803437 4.648194 4.845384 4.889533 5.578445 5.659939 3.209534 4.340756 3.779050 3.745245 2.539379 3.141110 3.760942 0.000000 3.639009 5.892403 4.067286 4.221679 5.180942 5.946825 2.189130 2.718726 2.785620 3.482893 1.094741 3.192278 3.377617 3.201844 4.812319 3.307963 3.845652 6.071931 4.005755 4.462917 4.513326 2.472193 3.786411 2.576893 3.148871 3.763044 3.794101 4.340397 1.768791 0.000000 4.755139 7.578375 4.644912 4.590412 5.363570 5.846022 2.170837 3.480266 2.713244 2.776574 1.094022 4.036314 4.577017 4.792150 4.947579 4.893462 5.519963 6.013052 5.663148 6.217890 6.263739 3.677294 3.732052 3.037817 2.501776 3.088656 2.598103 3.794342 1.765931 1.768718 0.000000 2.968883 6.565615 4.396128 2.534873 3.738372 3.948747 4.464959 3.511084 5.775008 5.070637 4.264606 2.085750 1.086396 2.179124 2.756373 2.864521 3.290184 4.352551 4.191275 4.492617 4.832623 3.701516 6.235828 5.812925 6.557836 4.586422 5.982769 5.525733 3.627161 4.221870 5.278630 0.000000 6.499870 8.508173 0.972459 2.542918 1.985332 4.167472 2.858680 1.967261 3.530276 2.927292 4.185831 2.504586 3.725872 4.617364 3.810721 5.861691 4.684324 3.223896 6.907320 5.922200 6.908348 2.805886 3.164570 4.058538 4.431475 3.202118 3.945844 2.412920 4.362105 4.619947 4.985932 4.407148 0.000000 3.945086 8.635529 4.980088 2.135567 3.239283 2.153364 4.364638 4.111822 5.902666 4.228172 4.108473 2.848301 2.958810 4.258703 1.078337 4.672540 5.460900 3.163244 6.054515 6.687566 6.917635 4.794639 6.388417 6.337925 6.397061 3.312937 4.955589 4.786647 3.141304 4.630445 4.820460 2.505062 4.642368 0.000000 4.886486 4.870722 3.391039 4.321862 4.904911 6.434897 4.471610 3.079985 4.922828 5.667601 4.821331 3.070763 2.715722 2.145630 5.413779 3.375306 1.083516 6.113004 3.872000 2.140801 3.374810 2.400017 5.094240 4.473282 5.955261 5.865363 6.575543 5.810583 5.001017 4.313455 5.848101 3.519593 4.025212 5.602785 0.000000 7.788868 11.340355 4.666904 3.144055 2.100660 2.156269 5.375058 5.001672 6.509314 4.455667 6.241020 4.464692 5.438909 6.855396 3.147675 7.880206 7.437824 1.079268 9.204153 8.820243 9.599046 6.031425 6.304498 7.300481 7.054624 3.846203 5.241487 4.018324 5.818572 7.021185 6.853546 5.381712 3.726810 4.176609 6.939035 0.000000 2.838036 2.864880 7.269832 6.877810 8.112048 8.521504 6.471963 6.065214 7.027696 7.763811 5.477681 5.705128 4.660643 3.424576 7.201086 2.154728 3.870173 8.952702 1.081603 3.409230 2.157207 5.363944 7.860690 6.375714 7.536987 7.725935 8.252080 8.527982 5.380212 4.548502 6.068949 4.934705 7.865246 6.592206 4.953599 10.012864 0.000000 5.620745 2.875540 5.495687 6.632487 7.326019 8.751337 6.109925 5.062537 6.162476 7.536815 6.121966 5.269221 4.664095 3.418882 7.621318 3.857535 2.152290 8.532640 3.407151 1.082323 2.154533 4.070328 6.458569 5.334938 7.053437 7.862218 8.267768 7.801215 6.468076 5.257822 6.974955 5.387279 6.290399 7.605116 2.471297 9.387513 4.302887 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4591,-2.3228,1.5119;-5.5982,.6332,-.345;1.9304,1.9896,-1.3917;2.5593,-.8247,-.64;3.5886,-.2607,-1.3384;4.2786,-2.1452,-.3144;1.7044,1.7321,1.0843;1.2473,1.287,-.3443;1.3831,3.2337,1.2058;3.207,1.5251,1.3357;.8863,.9569,2.1312;1.2672,-.2123,-.5879;.1994,-1.0116,-.6876;-1.2112,-.5871,-.5965;3.0014,-1.9477,-.0326;-2.0753,-1.141,.3571;-1.7565,.3491,-1.4865;4.5915,-1.089,-1.1137;-3.415,-.7801,.4501;-3.0913,.7313,-1.4217;-3.9039,.161,-.448;.208,1.5999,-.4267;1.9354,3.8183,.4664;.3144,3.4231,1.06;1.6565,3.5981,2.2006;3.4825,.4694,1.3754;3.4783,1.9677,2.2991;3.8124,2.0108,.5665;1.1277,-.109,2.1297;-.189,1.0588,1.9527;1.0976,1.3445,3.1322;.3629,-2.0775,-.8192;2.7743,1.5364,-1.5594;2.372,-2.5538,.5992;-1.1178,.7769,-2.2501;5.5709,-.9268,-1.5371;-4.055,-1.2177,1.2042;-3.4906,1.4554,-2.12; 0.4469510 0.1484762 0.1345975 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= 580 RedAO= T EigKep= 1.52D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.97D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02366973870 -1742.02366974 1 1.736277163284e+03 -8.021975220574e+03 2.581189831611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.12D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 3.71D+01 8.21D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 4.09D-01 6.98D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.94D-03 4.68D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 8.14D-06 2.62D-04. 103 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.70D-08 1.28D-05. 47 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 2.51D-11 4.28D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 3.03D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.856 -22.939 278.075 -10.269 -40.333 252.568 420.867 -24.459 316.653 -13.771 -58.084 292.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127372.100S Tue Jul 6 11:07:57 2021 -101.56673 -101.56501 -19.12332 -14.41998 -14.35731 -14.32326 -10.25604 -10.25345 -10.25285 -10.24027 -10.23470 -10.23351 -10.21429 -10.20374 -10.20104 -10.19846 -10.19664 -10.18468 -10.15227 -10.15020 -10.14928 -9.48147 -9.47954 -7.24596 -7.24409 -7.23638 -7.23593 -7.23444 -7.23404 -1.10087 -1.02686 -0.92855 -0.92006 -0.88564 -0.87064 -0.84216 -0.81978 -0.79971 -0.76268 -0.74741 -0.69215 -0.68339 -0.68116 -0.66381 -0.64231 -0.63389 -0.60933 -0.58905 -0.55478 -0.53825 -0.53473 -0.50731 -0.49815 -0.48858 -0.47577 -0.46812 -0.46446 -0.45219 -0.44826 -0.44515 -0.43490 -0.43054 -0.42006 -0.41129 -0.39367 -0.38692 -0.38399 -0.37845 -0.37450 -0.37027 -0.36381 -0.36077 -0.34761 -0.33807 -0.33300 -0.32954 -0.32597 -0.32562 -0.31370 -0.30339 -0.29726 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215.81365 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.337673 0.392141 -0.265296 0.222584 -0.109208 -0.229946 0.666452 -0.201606 -0.551121 -0.698279 -0.643094 -0.887696 -0.910174 0.666061 -0.003617 0.202141 -0.407140 -0.047770 -0.511322 -0.650101 0.585840 0.173964 0.161905 0.146341 0.154043 0.152741 0.160104 0.170076 0.158592 0.162813 0.160160 0.205280 0.280325 0.202630 0.187720 0.182857 0.198865 0.185063 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.337673 0.392141 0.015029 0.222584 -0.109208 -0.229946 0.666452 -0.027642 -0.088833 -0.215358 -0.161530 -0.887696 -0.704894 0.666061 0.199013 0.202141 -0.219420 0.135087 -0.312457 -0.465038 0.585840 -0.00000 -5.41581812e-01 -2.11502326e-01 3.20929573e-01 4.00856105e+02 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0236697 7.321E-9 6.238E-6 0.299353 0.3195546 -1741.7041152 -1741.703171 -1741.7745747 -5.086891,-0.7490822,5.8359732,-2.9749549,1.6838282,-1.8689446 C01 [X(C15H17Cl2N3O1)] 0.5462008 -0.235881 -0.2950673 -0.2545136 -0.2009155 -0.1614488 -0.2180494 -0.5765703 -0.4211365 -0.1644398 -0.4340903 -0.4581918 -1.158206 -0.2529269 0.0153699 -0.2770698 -0.1754687 -0.0251198 0.0528776 -0.0119094 -0.1111268 -0.8553476 0.1277982 0.2748037 0.2748738 -0.9376678 -0.1126246 0.2897703 -0.124771 -1.0576522 -1.0292622 -0.3443809 -0.0424273 -0.4385131 -0.2817276 0.0887028 -0.0425257 0.146408 -0.0275346 -0.0159205 -0.0395343 -0.0333467 -0.4692285 -0.7466072 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Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF1/ #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 diniconazole_E CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1962.5384607930 38 38 38 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 -0.0493770337 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414622 0.000000 6.206151 7.721072 0.000000 4.798190 8.291971 2.980070 0.000000 6.152724 9.283480 2.795764 1.365773 0.000000 6.024022 10.260249 4.875629 2.192283 2.253068 0.000000 5.160685 7.521837 2.499514 3.200224 3.659341 4.859714 0.000000 4.878672 6.876713 1.434238 2.503593 2.977403 4.579298 1.564562 0.000000 6.248737 7.609638 2.931607 4.611030 4.852648 6.295107 1.540407 2.492212 0.000000 6.050607 9.008403 3.046938 3.137658 3.238142 4.164473 1.537479 2.592153 2.502518 0.000000 4.079336 6.948774 3.816714 3.695001 4.563250 5.206950 1.538275 2.523443 2.507390 2.518176 0.000000 4.036898 6.921514 2.435976 1.430836 2.440176 3.588891 2.601516 1.519061 3.886617 3.237529 2.984276 0.000000 3.050919 6.036134 3.535379 2.367712 3.531832 4.250255 3.596127 2.549407 4.796739 4.424247 3.506088 1.337522 0.000000 2.742189 4.560538 4.140142 3.778143 4.867696 5.713605 4.087008 3.101612 4.957506 5.264441 3.771411 2.506530 1.475866 0.000000 4.735263 8.983989 4.300725 1.351118 2.212642 1.322773 4.058358 3.692838 5.567698 3.738266 4.194322 2.515479 3.025998 4.462620 0.000000 1.763498 4.006469 5.376226 4.751116 5.977358 6.467728 4.802991 4.174547 5.640775 5.997284 4.039718 3.595488 2.506463 1.401009 5.155127 0.000000 4.027179 4.017779 4.036501 4.551928 5.381787 6.634638 4.527612 3.347748 5.042523 5.829573 4.521289 3.203934 2.512998 1.402139 5.479671 2.391849 0.000000 6.710142 10.362726 4.078757 2.103345 1.319959 1.361074 4.596200 4.173776 5.861722 3.840597 5.333272 3.477922 4.413352 5.847202 2.105814 6.827245 6.519470 0.000000 2.707917 2.719567 6.295713 6.073046 7.246956 7.851103 5.737659 5.161516 6.301040 7.067401 4.933984 4.829340 3.796286 2.447329 6.539603 1.390585 2.788576 8.163579 0.000000 4.538467 2.730090 5.177051 5.912795 6.753672 7.988542 5.502756 4.504859 5.760809 6.921127 5.338160 4.536738 3.795422 2.440097 6.799110 2.775233 1.389974 7.901472 2.427478 0.000000 3.998445 1.761871 6.186546 6.540731 7.557000 8.502401 6.022379 5.273923 6.334777 7.457011 5.498374 5.186441 4.274294 2.798684 7.232064 2.384809 2.392775 8.612612 1.389702 1.390562 0.000000 4.682395 5.886684 2.012396 3.384191 3.965031 5.532523 2.130618 1.088555 2.591401 3.479273 2.723300 2.105177 2.624468 2.612577 4.532513 3.652365 2.558713 5.188155 4.422528 3.553888 4.356447 0.000000 7.094253 8.219361 2.606983 4.813611 4.756921 6.454765 2.187985 2.745523 1.092477 2.762458 3.472704 4.219386 5.260472 5.516998 5.884843 6.378953 5.429456 5.799379 7.054867 6.193728 6.950472 2.950019 0.000000 6.030314 6.687032 3.267532 5.096404 5.481121 6.972107 2.189072 2.721264 1.095110 3.470615 2.748938 4.103546 4.767952 4.599175 6.103983 5.199510 4.496972 6.586127 5.652131 5.000372 5.541605 2.354878 1.770899 0.000000 6.725925 8.240241 3.945481 5.333454 5.581033 6.796083 2.174969 3.461983 1.094134 2.729328 2.752050 4.737762 5.631513 5.793329 6.127913 6.307372 5.983283 6.447310 6.924754 6.624346 7.053153 3.604672 1.770289 1.770014 0.000000 5.677561 9.243729 3.518101 2.566961 2.812316 3.213324 2.200251 2.936348 3.475334 1.091849 2.747603 3.037627 4.150689 5.199527 2.838304 5.875292 5.970984 3.139144 7.070559 7.149000 7.614431 3.904898 3.799371 4.342920 3.715402 0.000000 6.588350 9.547538 4.002259 4.157027 4.267223 4.938329 2.162910 3.525361 2.681013 1.094360 2.787193 4.239839 5.343005 6.074720 4.581941 6.654111 6.659883 4.714858 7.647640 7.650712 8.081339 4.273173 3.027212 3.696461 2.446799 1.760164 0.000000 6.889350 9.554487 2.716007 3.326626 2.972951 4.273900 2.188517 2.816548 2.793872 1.092784 3.481564 3.571121 4.874557 5.773870 4.084871 6.681475 6.163505 3.610947 7.748391 7.297372 7.999538 3.761247 2.607700 3.804472 3.136531 1.771819 1.765048 0.000000 3.460411 7.205088 4.177102 3.198917 4.255173 4.477510 2.194304 2.843223 3.477398 2.761141 1.092886 2.723166 3.100603 3.623664 3.401015 3.803437 4.648194 4.845384 4.889533 5.578445 5.659939 3.209534 4.340756 3.779050 3.745245 2.539379 3.141110 3.760942 0.000000 3.639009 5.892403 4.067286 4.221679 5.180942 5.946825 2.189130 2.718726 2.785620 3.482893 1.094741 3.192278 3.377617 3.201844 4.812319 3.307963 3.845652 6.071931 4.005755 4.462917 4.513326 2.472193 3.786411 2.576893 3.148871 3.763044 3.794101 4.340397 1.768791 0.000000 4.755139 7.578375 4.644912 4.590412 5.363570 5.846022 2.170837 3.480266 2.713244 2.776574 1.094022 4.036314 4.577017 4.792150 4.947579 4.893462 5.519963 6.013052 5.663148 6.217890 6.263739 3.677294 3.732052 3.037817 2.501776 3.088656 2.598103 3.794342 1.765931 1.768718 0.000000 2.968883 6.565615 4.396128 2.534873 3.738372 3.948747 4.464959 3.511084 5.775008 5.070637 4.264606 2.085750 1.086396 2.179124 2.756373 2.864521 3.290184 4.352551 4.191275 4.492617 4.832623 3.701516 6.235828 5.812925 6.557836 4.586422 5.982769 5.525733 3.627161 4.221870 5.278630 0.000000 6.499870 8.508173 0.972459 2.542918 1.985332 4.167472 2.858680 1.967261 3.530276 2.927292 4.185831 2.504586 3.725872 4.617364 3.810721 5.861691 4.684324 3.223896 6.907320 5.922200 6.908348 2.805886 3.164570 4.058538 4.431475 3.202118 3.945844 2.412920 4.362105 4.619947 4.985932 4.407148 0.000000 3.945086 8.635529 4.980088 2.135567 3.239283 2.153364 4.364638 4.111822 5.902666 4.228172 4.108473 2.848301 2.958810 4.258703 1.078337 4.672540 5.460900 3.163244 6.054515 6.687566 6.917635 4.794639 6.388417 6.337925 6.397061 3.312937 4.955589 4.786647 3.141304 4.630445 4.820460 2.505062 4.642368 0.000000 4.886486 4.870722 3.391039 4.321862 4.904911 6.434897 4.471610 3.079985 4.922828 5.667601 4.821331 3.070763 2.715722 2.145630 5.413779 3.375306 1.083516 6.113004 3.872000 2.140801 3.374810 2.400017 5.094240 4.473282 5.955261 5.865363 6.575543 5.810583 5.001017 4.313455 5.848101 3.519593 4.025212 5.602785 0.000000 7.788868 11.340355 4.666904 3.144055 2.100660 2.156269 5.375058 5.001672 6.509314 4.455667 6.241020 4.464692 5.438909 6.855396 3.147675 7.880206 7.437824 1.079268 9.204153 8.820243 9.599046 6.031425 6.304498 7.300481 7.054624 3.846203 5.241487 4.018324 5.818572 7.021185 6.853546 5.381712 3.726810 4.176609 6.939035 0.000000 2.838036 2.864880 7.269832 6.877810 8.112048 8.521504 6.471963 6.065214 7.027696 7.763811 5.477681 5.705128 4.660643 3.424576 7.201086 2.154728 3.870173 8.952702 1.081603 3.409230 2.157207 5.363944 7.860690 6.375714 7.536987 7.725935 8.252080 8.527982 5.380212 4.548502 6.068949 4.934705 7.865246 6.592206 4.953599 10.012864 0.000000 5.620745 2.875540 5.495687 6.632487 7.326019 8.751337 6.109925 5.062537 6.162476 7.536815 6.121966 5.269221 4.664095 3.418882 7.621318 3.857535 2.152290 8.532640 3.407151 1.082323 2.154533 4.070328 6.458569 5.334938 7.053437 7.862218 8.267768 7.801215 6.468076 5.257822 6.974955 5.387279 6.290399 7.605116 2.471297 9.387513 4.302887 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4591,-2.3228,1.5119;-5.5982,.6332,-.345;1.9304,1.9896,-1.3917;2.5593,-.8247,-.64;3.5886,-.2607,-1.3384;4.2786,-2.1452,-.3144;1.7044,1.7321,1.0843;1.2473,1.287,-.3443;1.3831,3.2337,1.2058;3.207,1.5251,1.3357;.8863,.9569,2.1312;1.2672,-.2123,-.5879;.1994,-1.0116,-.6876;-1.2112,-.5871,-.5965;3.0014,-1.9477,-.0326;-2.0753,-1.141,.3571;-1.7565,.3491,-1.4865;4.5915,-1.089,-1.1137;-3.415,-.7801,.4501;-3.0913,.7313,-1.4217;-3.9039,.161,-.448;.208,1.5999,-.4267;1.9354,3.8183,.4664;.3144,3.4231,1.06;1.6565,3.5981,2.2006;3.4825,.4694,1.3754;3.4783,1.9677,2.2991;3.8124,2.0108,.5665;1.1277,-.109,2.1297;-.189,1.0588,1.9527;1.0976,1.3445,3.1322;.3629,-2.0775,-.8192;2.7743,1.5364,-1.5594;2.372,-2.5538,.5992;-1.1178,.7769,-2.2501;5.5709,-.9268,-1.5371;-4.055,-1.2177,1.2042;-3.4906,1.4554,-2.12; 0.4469510 0.1484762 0.1345975 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= 580 RedAO= T EigKep= 1.52D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.97D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02366973873 -1742.02366973858 0.000000000148 -1742.02366974 2 1.736277164364e+03 -8.021975223585e+03 2.581189833542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1962.200S Tue Jul 6 11:10:07 2021 -101.56673 -101.56501 -19.12332 -14.41998 -14.35731 -14.32326 -10.25604 -10.25345 -10.25285 -10.24027 -10.23470 -10.23351 -10.21429 -10.20374 -10.20104 -10.19846 -10.19664 -10.18468 -10.15227 -10.15020 -10.14928 -9.48147 -9.47954 -7.24596 -7.24409 -7.23638 -7.23593 -7.23444 -7.23404 -1.10087 -1.02686 -0.92855 -0.92006 -0.88564 -0.87064 -0.84216 -0.81978 -0.79971 -0.76268 -0.74741 -0.69215 -0.68339 -0.68116 -0.66381 -0.64231 -0.63389 -0.60933 -0.58905 -0.55478 -0.53825 -0.53473 -0.50731 -0.49815 -0.48858 -0.47577 -0.46812 -0.46446 -0.45219 -0.44826 -0.44515 -0.43490 -0.43054 -0.42006 -0.41129 -0.39367 -0.38692 -0.38399 -0.37845 -0.37450 -0.37027 -0.36381 -0.36077 -0.34761 -0.33807 -0.33300 -0.32954 -0.32597 -0.32562 -0.31370 -0.30339 -0.29726 -0.28215 -0.27790 -0.26938 -0.24857 -0.05550 -0.03879 -0.02815 -0.01251 0.00073 0.00447 0.01104 0.01504 0.01849 0.02409 0.02600 0.03435 0.03782 0.04078 0.04322 0.04475 0.05104 0.05396 0.05565 0.06056 0.06776 0.07165 0.07221 0.07707 0.08052 0.08421 0.08610 0.09107 0.09836 0.09995 0.10547 0.10635 0.10938 0.11401 0.11649 0.11986 0.12068 0.12293 0.12956 0.13418 0.13579 0.14000 0.14253 0.14555 0.14688 0.15268 0.15696 0.15904 0.15930 0.16445 0.16690 0.17019 0.17365 0.17650 0.17999 0.18394 0.18520 0.18876 0.19228 0.19945 0.20164 0.20290 0.20586 0.20748 0.20883 0.21225 0.21400 0.21635 0.21818 0.22045 0.22469 0.22693 0.23234 0.23433 0.23537 0.23746 0.24067 0.24232 0.24635 0.24855 0.25283 0.25551 0.26060 0.26297 0.26374 0.27042 0.27449 0.27518 0.27719 0.27978 0.28382 0.28624 0.28801 0.29039 0.29301 0.29770 0.30190 0.30820 0.31309 0.31613 0.32126 0.32380 0.32739 0.33147 0.33523 0.33606 0.34076 0.35052 0.35635 0.36242 0.36444 0.37472 0.37862 0.39167 0.39304 0.40479 0.41388 0.41911 0.42122 0.42449 0.43121 0.43564 0.44724 0.44869 0.45766 0.46141 0.46628 0.47717 0.48080 0.48952 0.49682 0.50286 0.51098 0.51643 0.52212 0.53371 0.54526 0.55324 0.55717 0.56607 0.56951 0.57490 0.58186 0.58640 0.59146 0.59830 0.60149 0.60421 0.60896 0.61715 0.62374 0.63034 0.63211 0.63714 0.64797 0.65423 0.65602 0.66165 0.66565 0.66812 0.67023 0.68227 0.68620 0.69087 0.69887 0.70206 0.70656 0.71508 0.71790 0.72196 0.72704 0.73525 0.73932 0.74319 0.75110 0.75425 0.76231 0.76706 0.77850 0.78506 0.78687 0.79828 0.81374 0.81722 0.82192 0.83211 0.84071 0.84791 0.85012 0.85499 0.85992 0.86202 0.86861 0.87645 0.88041 0.88419 0.89768 0.89923 0.90004 0.90245 0.90949 0.92223 0.92906 0.93274 0.93399 0.94036 0.95391 0.95819 0.96486 0.97424 0.97635 0.98201 0.98968 1.01034 1.01081 1.02414 1.03110 1.03981 1.05534 1.06300 1.07219 1.07929 1.08957 1.10427 1.11159 1.11909 1.13408 1.14566 1.15085 1.16447 1.18194 1.18810 1.19070 1.20771 1.21415 1.23314 1.24326 1.25098 1.26033 1.26537 1.27784 1.29131 1.31336 1.31747 1.31833 1.34311 1.34677 1.36820 1.37340 1.39532 1.41615 1.42555 1.44111 1.46232 1.46748 1.47607 1.48437 1.49569 1.50969 1.51619 1.53023 1.53314 1.53999 1.54986 1.55808 1.56362 1.56449 1.56822 1.58671 1.59050 1.60359 1.60995 1.61717 1.62303 1.63306 1.64952 1.65797 1.66672 1.66979 1.67858 1.68985 1.69772 1.70246 1.71575 1.72467 1.73090 1.74093 1.75631 1.76340 1.76732 1.77625 1.78385 1.79507 1.80045 1.81211 1.82493 1.82878 1.84144 1.84983 1.86247 1.86714 1.87141 1.88416 1.90069 1.91152 1.91287 1.92649 1.93019 1.94750 1.95549 1.97046 1.97489 1.98760 2.00148 2.01395 2.02433 2.02676 2.04658 2.05345 2.06365 2.06981 2.09237 2.11916 2.12452 2.13488 2.14124 2.16221 2.16935 2.19029 2.19551 2.21097 2.24671 2.24931 2.26126 2.27031 2.27552 2.28782 2.30718 2.32060 2.32437 2.34527 2.35177 2.37394 2.38442 2.39258 2.41150 2.41945 2.43296 2.45322 2.45657 2.46727 2.47134 2.48870 2.49489 2.51731 2.52797 2.54461 2.54779 2.55292 2.55857 2.56352 2.56532 2.57409 2.58090 2.59399 2.60130 2.60300 2.61720 2.62654 2.64613 2.66146 2.66230 2.68601 2.68886 2.69198 2.71101 2.72156 2.73921 2.74865 2.76134 2.76795 2.77262 2.77836 2.79137 2.79287 2.81305 2.82038 2.82919 2.83484 2.84112 2.84819 2.85478 2.87276 2.87572 2.89692 2.91836 2.92338 2.93941 2.94983 2.96369 3.00685 3.01770 3.03813 3.04926 3.06346 3.07274 3.09992 3.11752 3.12636 3.13506 3.15258 3.15896 3.18590 3.18920 3.21962 3.23968 3.25598 3.27473 3.30317 3.32187 3.33895 3.35216 3.46068 3.47869 3.53341 3.54774 3.56160 3.63268 3.63704 3.68347 3.70746 3.73654 3.78626 3.79390 3.80397 3.81174 3.83021 3.83883 3.84457 3.86652 3.87924 3.90658 3.91803 3.93157 4.00957 4.04842 4.06456 4.12787 4.14802 4.19688 4.26058 4.30662 4.31476 4.42123 4.47844 4.66539 4.80909 4.82288 5.14424 5.20532 5.42717 5.43395 5.68198 9.76962 9.81432 23.48755 23.72970 23.81037 23.83745 23.88084 23.92945 23.93212 23.94357 23.99106 24.00227 24.00859 24.02147 24.06530 24.14370 24.24510 25.82819 25.94816 26.10491 26.28866 26.57876 26.73990 35.49142 35.53256 35.69214 49.97102 215.76069 215.81365 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.337673 0.392141 -0.265296 0.222584 -0.109208 -0.229946 0.666452 -0.201606 -0.551121 -0.698279 -0.643094 -0.887696 -0.910174 0.666061 -0.003617 0.202140 -0.407140 -0.047770 -0.511322 -0.650101 0.585840 0.173964 0.161905 0.146341 0.154043 0.152741 0.160104 0.170076 0.158592 0.162813 0.160160 0.205280 0.280325 0.202630 0.187720 0.182857 0.198865 0.185063 -0.00000 -1.3766 -0.5376 0.8157 1.6880 -154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730 -6.6261 -0.8031 7.4292 4.2726 2.4086 2.8730 19.0881 -4.3976 3.9557 -38.6670 39.4350 -11.6184 -8.3763 -0.0767 10.8426 17.9422 -7908.0826 -2207.1003 -1210.6516 277.0030 -241.8571 59.5890 -16.7891 12.5817 -21.9978 -1813.6291 -1435.0850 -549.5484 -16.4008 32.2857 -23.4039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0236697 RMSD=4.801e-09 Dipole=0.5462004,-0.2358812,-0.2950676 Quadrupole=-5.0868877,-0.7490839,5.8359716,-2.9749531,1.6838274,-1.8689436 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4005400235 -2.3741637994 -1.3515169346 0 5.5330427586 0.6340903617 0.4348095974 0 -1.9997111562 2.1368618229 1.2185513959 0 -2.6476191227 -0.7082103769 0.6130788581 0 -3.6856869179 -0.0930716307 1.2528883976 0 -4.3760473421 -2.0248044285 0.321155239 0 -1.7185040717 1.7355883179 -1.2324631415 0 -1.3013720821 1.3675404232 0.2298621651 0 -1.3746969989 3.2239071721 -1.4313562629 0 -3.2173138262 1.5323290577 -1.5083182341 0 -0.8861421435 0.8922203482 -2.2133774578 0 -1.346715782 -0.1150139363 0.5577687522 0 -0.292225575 -0.9198555662 0.7287805579 0 1.1255673212 -0.5179432387 0.6480918245 0 -3.0900222158 -1.8587384628 0.0598303179 0 2.0046542661 -1.1356002806 -0.2510929616 0 1.6619494082 0.4610594781 1.4965259755 0 -4.6937779375 -0.920961782 1.0512922257 0 3.3508345631 -0.7964483342 -0.3317232419 0 3.0028593804 0.8231232582 1.4426926025 0 3.8307163439 0.188579982 0.5230891258 0 -0.2602165838 1.6723219923 0.3196087191 0 -1.9365815791 3.8562565298 -0.7400336861 0 -0.3073464094 3.4086767868 -1.2704551655 0 -1.6196099888 3.5340068228 -2.4516432225 0 -3.5057452846 0.479354367 -1.4946684794 0 -3.4599124898 1.9222955957 -2.5016434357 0 -3.8343592087 2.0683259254 -0.7829638753 0 -1.1415637077 -0.1689093054 -2.1571240506 0 0.1858457405 0.991405179 -2.0147259354 0 -1.0685928941 1.2243979068 -3.2396588393 0 -0.4728030923 -1.9745155655 0.9167722713 0 -2.8532368302 1.7039948429 1.3911669728 0 -2.453814387 -2.5074160576 -0.5209162618 0 1.0110575942 0.9393445144 2.2187373924 0 -5.6807605798 -0.7233018089 1.4406692097 0 4.0027362308 -1.2840385275 -1.0438648302 0 3.3949602986 1.5812877037 2.1081747595 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4005,-2.3742,-1.3515;5.533,.6341,.4348;-1.9997,2.1369,1.2186;-2.6476,-.7082,.6131;-3.6857,-.0931,1.2529;-4.376,-2.0248,.3212;-1.7185,1.7356,-1.2325;-1.3014,1.3675,.2299;-1.3747,3.2239,-1.4314;-3.2173,1.5323,-1.5083;-.8861,.8922,-2.2134;-1.3467,-.115,.5578;-.2922,-.9199,.7288;1.1256,-.5179,.6481;-3.09,-1.8587,.0598;2.0047,-1.1356,-.2511;1.6619,.4611,1.4965;-4.6938,-.921,1.0513;3.3508,-.7964,-.3317;3.0029,.8231,1.4427;3.8307,.1886,.5231;-.2602,1.6723,.3196;-1.9366,3.8563,-.74;-.3073,3.4087,-1.2705;-1.6196,3.534,-2.4516;-3.5057,.4794,-1.4947;-3.4599,1.9223,-2.5016;-3.8344,2.0683,-.783;-1.1416,-.1689,-2.1571;.1858,.9914,-2.0147;-1.0686,1.2244,-3.2397;-.4728,-1.9745,.9168;-2.8532,1.704,1.3912;-2.4538,-2.5074,-.5209;1.0111,.9393,2.2187;-5.6808,-.7233,1.4407;4.0027,-1.284,-1.0439;3.395,1.5813,2.1082; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF1/ #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 diniconazole_E CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1962.5384607930 38 38 38 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 -0.0493770337 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414622 0.000000 6.206151 7.721072 0.000000 4.798190 8.291971 2.980070 0.000000 6.152724 9.283480 2.795764 1.365773 0.000000 6.024022 10.260249 4.875629 2.192283 2.253068 0.000000 5.160685 7.521837 2.499514 3.200224 3.659341 4.859714 0.000000 4.878672 6.876713 1.434238 2.503593 2.977403 4.579298 1.564562 0.000000 6.248737 7.609638 2.931607 4.611030 4.852648 6.295107 1.540407 2.492212 0.000000 6.050607 9.008403 3.046938 3.137658 3.238142 4.164473 1.537479 2.592153 2.502518 0.000000 4.079336 6.948774 3.816714 3.695001 4.563250 5.206950 1.538275 2.523443 2.507390 2.518176 0.000000 4.036898 6.921514 2.435976 1.430836 2.440176 3.588891 2.601516 1.519061 3.886617 3.237529 2.984276 0.000000 3.050919 6.036134 3.535379 2.367712 3.531832 4.250255 3.596127 2.549407 4.796739 4.424247 3.506088 1.337522 0.000000 2.742189 4.560538 4.140142 3.778143 4.867696 5.713605 4.087008 3.101612 4.957506 5.264441 3.771411 2.506530 1.475866 0.000000 4.735263 8.983989 4.300725 1.351118 2.212642 1.322773 4.058358 3.692838 5.567698 3.738266 4.194322 2.515479 3.025998 4.462620 0.000000 1.763498 4.006469 5.376226 4.751116 5.977358 6.467728 4.802991 4.174547 5.640775 5.997284 4.039718 3.595488 2.506463 1.401009 5.155127 0.000000 4.027179 4.017779 4.036501 4.551928 5.381787 6.634638 4.527612 3.347748 5.042523 5.829573 4.521289 3.203934 2.512998 1.402139 5.479671 2.391849 0.000000 6.710142 10.362726 4.078757 2.103345 1.319959 1.361074 4.596200 4.173776 5.861722 3.840597 5.333272 3.477922 4.413352 5.847202 2.105814 6.827245 6.519470 0.000000 2.707917 2.719567 6.295713 6.073046 7.246956 7.851103 5.737659 5.161516 6.301040 7.067401 4.933984 4.829340 3.796286 2.447329 6.539603 1.390585 2.788576 8.163579 0.000000 4.538467 2.730090 5.177051 5.912795 6.753672 7.988542 5.502756 4.504859 5.760809 6.921127 5.338160 4.536738 3.795422 2.440097 6.799110 2.775233 1.389974 7.901472 2.427478 0.000000 3.998445 1.761871 6.186546 6.540731 7.557000 8.502401 6.022379 5.273923 6.334777 7.457011 5.498374 5.186441 4.274294 2.798684 7.232064 2.384809 2.392775 8.612612 1.389702 1.390562 0.000000 4.682395 5.886684 2.012396 3.384191 3.965031 5.532523 2.130618 1.088555 2.591401 3.479273 2.723300 2.105177 2.624468 2.612577 4.532513 3.652365 2.558713 5.188155 4.422528 3.553888 4.356447 0.000000 7.094253 8.219361 2.606983 4.813611 4.756921 6.454765 2.187985 2.745523 1.092477 2.762458 3.472704 4.219386 5.260472 5.516998 5.884843 6.378953 5.429456 5.799379 7.054867 6.193728 6.950472 2.950019 0.000000 6.030314 6.687032 3.267532 5.096404 5.481121 6.972107 2.189072 2.721264 1.095110 3.470615 2.748938 4.103546 4.767952 4.599175 6.103983 5.199510 4.496972 6.586127 5.652131 5.000372 5.541605 2.354878 1.770899 0.000000 6.725925 8.240241 3.945481 5.333454 5.581033 6.796083 2.174969 3.461983 1.094134 2.729328 2.752050 4.737762 5.631513 5.793329 6.127913 6.307372 5.983283 6.447310 6.924754 6.624346 7.053153 3.604672 1.770289 1.770014 0.000000 5.677561 9.243729 3.518101 2.566961 2.812316 3.213324 2.200251 2.936348 3.475334 1.091849 2.747603 3.037627 4.150689 5.199527 2.838304 5.875292 5.970984 3.139144 7.070559 7.149000 7.614431 3.904898 3.799371 4.342920 3.715402 0.000000 6.588350 9.547538 4.002259 4.157027 4.267223 4.938329 2.162910 3.525361 2.681013 1.094360 2.787193 4.239839 5.343005 6.074720 4.581941 6.654111 6.659883 4.714858 7.647640 7.650712 8.081339 4.273173 3.027212 3.696461 2.446799 1.760164 0.000000 6.889350 9.554487 2.716007 3.326626 2.972951 4.273900 2.188517 2.816548 2.793872 1.092784 3.481564 3.571121 4.874557 5.773870 4.084871 6.681475 6.163505 3.610947 7.748391 7.297372 7.999538 3.761247 2.607700 3.804472 3.136531 1.771819 1.765048 0.000000 3.460411 7.205088 4.177102 3.198917 4.255173 4.477510 2.194304 2.843223 3.477398 2.761141 1.092886 2.723166 3.100603 3.623664 3.401015 3.803437 4.648194 4.845384 4.889533 5.578445 5.659939 3.209534 4.340756 3.779050 3.745245 2.539379 3.141110 3.760942 0.000000 3.639009 5.892403 4.067286 4.221679 5.180942 5.946825 2.189130 2.718726 2.785620 3.482893 1.094741 3.192278 3.377617 3.201844 4.812319 3.307963 3.845652 6.071931 4.005755 4.462917 4.513326 2.472193 3.786411 2.576893 3.148871 3.763044 3.794101 4.340397 1.768791 0.000000 4.755139 7.578375 4.644912 4.590412 5.363570 5.846022 2.170837 3.480266 2.713244 2.776574 1.094022 4.036314 4.577017 4.792150 4.947579 4.893462 5.519963 6.013052 5.663148 6.217890 6.263739 3.677294 3.732052 3.037817 2.501776 3.088656 2.598103 3.794342 1.765931 1.768718 0.000000 2.968883 6.565615 4.396128 2.534873 3.738372 3.948747 4.464959 3.511084 5.775008 5.070637 4.264606 2.085750 1.086396 2.179124 2.756373 2.864521 3.290184 4.352551 4.191275 4.492617 4.832623 3.701516 6.235828 5.812925 6.557836 4.586422 5.982769 5.525733 3.627161 4.221870 5.278630 0.000000 6.499870 8.508173 0.972459 2.542918 1.985332 4.167472 2.858680 1.967261 3.530276 2.927292 4.185831 2.504586 3.725872 4.617364 3.810721 5.861691 4.684324 3.223896 6.907320 5.922200 6.908348 2.805886 3.164570 4.058538 4.431475 3.202118 3.945844 2.412920 4.362105 4.619947 4.985932 4.407148 0.000000 3.945086 8.635529 4.980088 2.135567 3.239283 2.153364 4.364638 4.111822 5.902666 4.228172 4.108473 2.848301 2.958810 4.258703 1.078337 4.672540 5.460900 3.163244 6.054515 6.687566 6.917635 4.794639 6.388417 6.337925 6.397061 3.312937 4.955589 4.786647 3.141304 4.630445 4.820460 2.505062 4.642368 0.000000 4.886486 4.870722 3.391039 4.321862 4.904911 6.434897 4.471610 3.079985 4.922828 5.667601 4.821331 3.070763 2.715722 2.145630 5.413779 3.375306 1.083516 6.113004 3.872000 2.140801 3.374810 2.400017 5.094240 4.473282 5.955261 5.865363 6.575543 5.810583 5.001017 4.313455 5.848101 3.519593 4.025212 5.602785 0.000000 7.788868 11.340355 4.666904 3.144055 2.100660 2.156269 5.375058 5.001672 6.509314 4.455667 6.241020 4.464692 5.438909 6.855396 3.147675 7.880206 7.437824 1.079268 9.204153 8.820243 9.599046 6.031425 6.304498 7.300481 7.054624 3.846203 5.241487 4.018324 5.818572 7.021185 6.853546 5.381712 3.726810 4.176609 6.939035 0.000000 2.838036 2.864880 7.269832 6.877810 8.112048 8.521504 6.471963 6.065214 7.027696 7.763811 5.477681 5.705128 4.660643 3.424576 7.201086 2.154728 3.870173 8.952702 1.081603 3.409230 2.157207 5.363944 7.860690 6.375714 7.536987 7.725935 8.252080 8.527982 5.380212 4.548502 6.068949 4.934705 7.865246 6.592206 4.953599 10.012864 0.000000 5.620745 2.875540 5.495687 6.632487 7.326019 8.751337 6.109925 5.062537 6.162476 7.536815 6.121966 5.269221 4.664095 3.418882 7.621318 3.857535 2.152290 8.532640 3.407151 1.082323 2.154533 4.070328 6.458569 5.334938 7.053437 7.862218 8.267768 7.801215 6.468076 5.257822 6.974955 5.387279 6.290399 7.605116 2.471297 9.387513 4.302887 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4591,-2.3228,1.5119;-5.5982,.6332,-.345;1.9304,1.9896,-1.3917;2.5593,-.8247,-.64;3.5886,-.2607,-1.3384;4.2786,-2.1452,-.3144;1.7044,1.7321,1.0843;1.2473,1.287,-.3443;1.3831,3.2337,1.2058;3.207,1.5251,1.3357;.8863,.9569,2.1312;1.2672,-.2123,-.5879;.1994,-1.0116,-.6876;-1.2112,-.5871,-.5965;3.0014,-1.9477,-.0326;-2.0753,-1.141,.3571;-1.7565,.3491,-1.4865;4.5915,-1.089,-1.1137;-3.415,-.7801,.4501;-3.0913,.7313,-1.4217;-3.9039,.161,-.448;.208,1.5999,-.4267;1.9354,3.8183,.4664;.3144,3.4231,1.06;1.6565,3.5981,2.2006;3.4825,.4694,1.3754;3.4783,1.9677,2.2991;3.8124,2.0108,.5665;1.1277,-.109,2.1297;-.189,1.0588,1.9527;1.0976,1.3445,3.1322;.3629,-2.0775,-.8192;2.7743,1.5364,-1.5594;2.372,-2.5538,.5992;-1.1178,.7769,-2.2501;5.5709,-.9268,-1.5371;-4.055,-1.2177,1.2042;-3.4906,1.4554,-2.12; 0.4469510 0.1484762 0.1345975 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= 580 RedAO= T EigKep= 1.52D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.97D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02366973873 -1742.02366973885 -0.000000000115 -1742.02366974 2 1.736277164364e+03 -8.021975223585e+03 2.581189833542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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 4.6647 265.79 0.5461 0.000 85 86 0.69333 -1741.85224457 2 Singlet-A 4.7890 258.90 0.0157 0.000 83 86 0.12526 84 86 0.40169 84 88 -0.12062 85 87 0.53566 3 Singlet-A 5.1955 238.64 0.0356 0.000 82 86 -0.11882 83 86 -0.40904 84 86 0.41680 85 87 -0.22278 85 88 0.27808 4 Singlet-A 5.3382 232.26 0.0262 0.000 82 86 0.48764 83 86 0.13897 84 87 0.10603 85 88 0.45651 5 Singlet-A 5.3931 229.89 0.0799 0.000 83 86 0.38634 83 87 -0.15434 84 86 0.34569 84 88 0.11673 85 87 -0.33228 85 88 -0.21871 6 Singlet-A 5.5195 224.63 0.0589 0.000 82 86 0.40163 83 86 -0.23257 84 87 -0.24637 85 88 -0.29034 85 89 -0.32061 7 Singlet-A 5.5515 223.33 0.0085 0.000 82 86 0.20813 83 86 -0.14099 84 87 -0.15937 85 88 -0.11662 85 89 0.59770 8 Singlet-A 5.7160 216.91 0.0400 0.000 82 87 -0.11884 83 86 0.17906 83 87 0.40423 83 88 0.12636 84 86 0.10184 84 87 -0.33798 84 88 0.30621 85 88 0.12856 9 Singlet-A 5.8352 212.48 0.0084 0.000 80 86 0.61641 80 88 0.28911 10 Singlet-A 5.8825 210.77 0.0320 0.000 81 86 0.58569 84 87 -0.15404 84 88 -0.16161 85 91 0.19534 PT52603S Tue Jul 6 12:05:25 2021 -101.56673 -101.56501 -19.12332 -14.41998 -14.35731 -14.32326 -10.25604 -10.25345 -10.25285 -10.24027 -10.23470 -10.23351 -10.21429 -10.20374 -10.20104 -10.19846 -10.19664 -10.18468 -10.15227 -10.15020 -10.14928 -9.48147 -9.47954 -7.24596 -7.24409 -7.23638 -7.23593 -7.23444 -7.23404 -1.10087 -1.02686 -0.92855 -0.92006 -0.88564 -0.87064 -0.84216 -0.81978 -0.79971 -0.76268 -0.74741 -0.69215 -0.68339 -0.68116 -0.66381 -0.64231 -0.63389 -0.60933 -0.58905 -0.55478 -0.53825 -0.53473 -0.50731 -0.49815 -0.48858 -0.47577 -0.46812 -0.46446 -0.45219 -0.44826 -0.44515 -0.43490 -0.43054 -0.42006 -0.41129 -0.39367 -0.38692 -0.38399 -0.37845 -0.37450 -0.37027 -0.36381 -0.36077 -0.34761 -0.33807 -0.33300 -0.32954 -0.32597 -0.32562 -0.31370 -0.30339 -0.29726 -0.28215 -0.27790 -0.26938 -0.24857 -0.05550 -0.03879 -0.02815 -0.01251 0.00073 0.00447 0.01104 0.01504 0.01849 0.02409 0.02600 0.03435 0.03782 0.04078 0.04322 0.04475 0.05104 0.05396 0.05565 0.06056 0.06776 0.07165 0.07221 0.07707 0.08052 0.08421 0.08610 0.09107 0.09836 0.09995 0.10547 0.10635 0.10938 0.11401 0.11649 0.11986 0.12068 0.12293 0.12956 0.13418 0.13579 0.14000 0.14253 0.14555 0.14688 0.15268 0.15696 0.15904 0.15930 0.16445 0.16690 0.17019 0.17365 0.17650 0.17999 0.18394 0.18520 0.18876 0.19228 0.19945 0.20164 0.20290 0.20586 0.20748 0.20883 0.21225 0.21400 0.21635 0.21818 0.22045 0.22469 0.22693 0.23234 0.23433 0.23537 0.23746 0.24067 0.24232 0.24635 0.24855 0.25283 0.25551 0.26060 0.26297 0.26374 0.27042 0.27449 0.27518 0.27719 0.27978 0.28382 0.28624 0.28801 0.29039 0.29301 0.29770 0.30190 0.30820 0.31309 0.31613 0.32126 0.32380 0.32739 0.33147 0.33523 0.33606 0.34076 0.35052 0.35635 0.36242 0.36444 0.37472 0.37862 0.39167 0.39304 0.40479 0.41388 0.41911 0.42122 0.42449 0.43121 0.43564 0.44724 0.44869 0.45766 0.46141 0.46628 0.47717 0.48080 0.48952 0.49682 0.50286 0.51098 0.51643 0.52212 0.53371 0.54526 0.55324 0.55717 0.56607 0.56951 0.57490 0.58186 0.58640 0.59146 0.59830 0.60149 0.60421 0.60896 0.61715 0.62374 0.63034 0.63211 0.63714 0.64797 0.65423 0.65602 0.66165 0.66565 0.66812 0.67023 0.68227 0.68620 0.69087 0.69887 0.70206 0.70656 0.71508 0.71790 0.72196 0.72704 0.73525 0.73932 0.74319 0.75110 0.75425 0.76231 0.76706 0.77850 0.78506 0.78687 0.79828 0.81374 0.81722 0.82192 0.83211 0.84071 0.84791 0.85012 0.85499 0.85992 0.86202 0.86861 0.87645 0.88041 0.88419 0.89768 0.89923 0.90004 0.90245 0.90949 0.92223 0.92906 0.93274 0.93399 0.94036 0.95391 0.95819 0.96486 0.97424 0.97635 0.98201 0.98968 1.01034 1.01081 1.02414 1.03110 1.03981 1.05534 1.06300 1.07219 1.07929 1.08957 1.10427 1.11159 1.11909 1.13408 1.14566 1.15085 1.16447 1.18194 1.18810 1.19070 1.20771 1.21415 1.23314 1.24326 1.25098 1.26033 1.26537 1.27784 1.29131 1.31336 1.31747 1.31833 1.34311 1.34677 1.36820 1.37340 1.39532 1.41615 1.42555 1.44111 1.46232 1.46748 1.47607 1.48437 1.49569 1.50969 1.51619 1.53023 1.53314 1.53999 1.54986 1.55808 1.56362 1.56449 1.56822 1.58671 1.59050 1.60359 1.60995 1.61717 1.62303 1.63306 1.64952 1.65797 1.66672 1.66979 1.67858 1.68985 1.69772 1.70246 1.71575 1.72467 1.73090 1.74093 1.75631 1.76340 1.76732 1.77625 1.78385 1.79507 1.80045 1.81211 1.82493 1.82878 1.84144 1.84983 1.86247 1.86714 1.87141 1.88416 1.90069 1.91152 1.91287 1.92649 1.93019 1.94750 1.95549 1.97046 1.97489 1.98760 2.00148 2.01395 2.02433 2.02676 2.04658 2.05345 2.06365 2.06981 2.09237 2.11916 2.12452 2.13488 2.14124 2.16221 2.16935 2.19029 2.19551 2.21097 2.24671 2.24931 2.26126 2.27031 2.27552 2.28782 2.30718 2.32060 2.32437 2.34527 2.35177 2.37394 2.38442 2.39258 2.41150 2.41945 2.43296 2.45322 2.45657 2.46727 2.47134 2.48870 2.49489 2.51731 2.52797 2.54461 2.54779 2.55292 2.55857 2.56352 2.56532 2.57409 2.58090 2.59399 2.60130 2.60300 2.61720 2.62654 2.64613 2.66146 2.66230 2.68601 2.68886 2.69198 2.71101 2.72156 2.73921 2.74865 2.76134 2.76795 2.77262 2.77836 2.79137 2.79287 2.81305 2.82038 2.82919 2.83484 2.84112 2.84819 2.85478 2.87276 2.87572 2.89692 2.91836 2.92338 2.93941 2.94983 2.96369 3.00685 3.01770 3.03813 3.04926 3.06346 3.07274 3.09992 3.11752 3.12636 3.13506 3.15258 3.15896 3.18590 3.18920 3.21962 3.23968 3.25598 3.27473 3.30317 3.32187 3.33895 3.35216 3.46068 3.47869 3.53341 3.54774 3.56160 3.63268 3.63704 3.68347 3.70746 3.73654 3.78626 3.79390 3.80397 3.81174 3.83021 3.83883 3.84457 3.86652 3.87924 3.90658 3.91803 3.93157 4.00957 4.04842 4.06456 4.12787 4.14802 4.19688 4.26058 4.30662 4.31476 4.42123 4.47844 4.66539 4.80909 4.82288 5.14424 5.20532 5.42717 5.43395 5.68198 9.76962 9.81432 23.48755 23.72970 23.81037 23.83745 23.88084 23.92945 23.93212 23.94357 23.99106 24.00227 24.00859 24.02147 24.06530 24.14370 24.24510 25.82819 25.94816 26.10491 26.28866 26.57876 26.73990 35.49142 35.53256 35.69214 49.97102 215.76069 215.81365 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.337673 0.392141 -0.265296 0.222584 -0.109208 -0.229946 0.666452 -0.201606 -0.551121 -0.698279 -0.643094 -0.887696 -0.910174 0.666061 -0.003617 0.202140 -0.407140 -0.047770 -0.511322 -0.650101 0.585840 0.173964 0.161905 0.146341 0.154043 0.152741 0.160104 0.170076 0.158592 0.162813 0.160160 0.205280 0.280325 0.202630 0.187720 0.182857 0.198865 0.185063 -0.00000 -1.3766 -0.5376 0.8157 1.6880 -154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730 -6.6261 -0.8031 7.4292 4.2726 2.4086 2.8730 19.0881 -4.3976 3.9557 -38.6670 39.4350 -11.6184 -8.3763 -0.0767 10.8426 17.9422 -7908.0826 -2207.1003 -1210.6516 277.0030 -241.8571 59.5890 -16.7891 12.5817 -21.9978 -1813.6291 -1435.0850 -549.5484 -16.4008 32.2857 -23.4039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0236697 RMSD=4.802e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4005400235 -2.3741637994 -1.3515169346 0 5.5330427586 0.6340903617 0.4348095974 0 -1.9997111562 2.1368618229 1.2185513959 0 -2.6476191227 -0.7082103769 0.6130788581 0 -3.6856869179 -0.0930716307 1.2528883976 0 -4.3760473421 -2.0248044285 0.321155239 0 -1.7185040717 1.7355883179 -1.2324631415 0 -1.3013720821 1.3675404232 0.2298621651 0 -1.3746969989 3.2239071721 -1.4313562629 0 -3.2173138262 1.5323290577 -1.5083182341 0 -0.8861421435 0.8922203482 -2.2133774578 0 -1.346715782 -0.1150139363 0.5577687522 0 -0.292225575 -0.9198555662 0.7287805579 0 1.1255673212 -0.5179432387 0.6480918245 0 -3.0900222158 -1.8587384628 0.0598303179 0 2.0046542661 -1.1356002806 -0.2510929616 0 1.6619494082 0.4610594781 1.4965259755 0 -4.6937779375 -0.920961782 1.0512922257 0 3.3508345631 -0.7964483342 -0.3317232419 0 3.0028593804 0.8231232582 1.4426926025 0 3.8307163439 0.188579982 0.5230891258 0 -0.2602165838 1.6723219923 0.3196087191 0 -1.9365815791 3.8562565298 -0.7400336861 0 -0.3073464094 3.4086767868 -1.2704551655 0 -1.6196099888 3.5340068228 -2.4516432225 0 -3.5057452846 0.479354367 -1.4946684794 0 -3.4599124898 1.9222955957 -2.5016434357 0 -3.8343592087 2.0683259254 -0.7829638753 0 -1.1415637077 -0.1689093054 -2.1571240506 0 0.1858457405 0.991405179 -2.0147259354 0 -1.0685928941 1.2243979068 -3.2396588393 0 -0.4728030923 -1.9745155655 0.9167722713 0 -2.8532368302 1.7039948429 1.3911669728 0 -2.453814387 -2.5074160576 -0.5209162618 0 1.0110575942 0.9393445144 2.2187373924 0 -5.6807605798 -0.7233018089 1.4406692097 0 4.0027362308 -1.2840385275 -1.0438648302 0 3.3949602986 1.5812877037 2.1081747595 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4005,-2.3742,-1.3515;5.533,.6341,.4348;-1.9997,2.1369,1.2186;-2.6476,-.7082,.6131;-3.6857,-.0931,1.2529;-4.376,-2.0248,.3212;-1.7185,1.7356,-1.2325;-1.3014,1.3675,.2299;-1.3747,3.2239,-1.4314;-3.2173,1.5323,-1.5083;-.8861,.8922,-2.2134;-1.3467,-.115,.5578;-.2922,-.9199,.7288;1.1256,-.5179,.6481;-3.09,-1.8587,.0598;2.0047,-1.1356,-.2511;1.6619,.4611,1.4965;-4.6938,-.921,1.0513;3.3508,-.7964,-.3317;3.0029,.8231,1.4427;3.8307,.1886,.5231;-.2602,1.6723,.3196;-1.9366,3.8563,-.74;-.3073,3.4087,-1.2705;-1.6196,3.534,-2.4516;-3.5057,.4794,-1.4947;-3.4599,1.9223,-2.5016;-3.8344,2.0683,-.783;-1.1416,-.1689,-2.1571;.1858,.9914,-2.0147;-1.0686,1.2244,-3.2397;-.4728,-1.9745,.9168;-2.8532,1.704,1.3912;-2.4538,-2.5074,-.5209;1.0111,.9393,2.2187;-5.6808,-.7233,1.4407;4.0027,-1.284,-1.0439;3.395,1.5813,2.1082; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF1/ #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 diniconazole_E CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1962.5384607930 38 38 38 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 -0.0493770337 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.414622 0.000000 6.206151 7.721072 0.000000 4.798190 8.291971 2.980070 0.000000 6.152724 9.283480 2.795764 1.365773 0.000000 6.024022 10.260249 4.875629 2.192283 2.253068 0.000000 5.160685 7.521837 2.499514 3.200224 3.659341 4.859714 0.000000 4.878672 6.876713 1.434238 2.503593 2.977403 4.579298 1.564562 0.000000 6.248737 7.609638 2.931607 4.611030 4.852648 6.295107 1.540407 2.492212 0.000000 6.050607 9.008403 3.046938 3.137658 3.238142 4.164473 1.537479 2.592153 2.502518 0.000000 4.079336 6.948774 3.816714 3.695001 4.563250 5.206950 1.538275 2.523443 2.507390 2.518176 0.000000 4.036898 6.921514 2.435976 1.430836 2.440176 3.588891 2.601516 1.519061 3.886617 3.237529 2.984276 0.000000 3.050919 6.036134 3.535379 2.367712 3.531832 4.250255 3.596127 2.549407 4.796739 4.424247 3.506088 1.337522 0.000000 2.742189 4.560538 4.140142 3.778143 4.867696 5.713605 4.087008 3.101612 4.957506 5.264441 3.771411 2.506530 1.475866 0.000000 4.735263 8.983989 4.300725 1.351118 2.212642 1.322773 4.058358 3.692838 5.567698 3.738266 4.194322 2.515479 3.025998 4.462620 0.000000 1.763498 4.006469 5.376226 4.751116 5.977358 6.467728 4.802991 4.174547 5.640775 5.997284 4.039718 3.595488 2.506463 1.401009 5.155127 0.000000 4.027179 4.017779 4.036501 4.551928 5.381787 6.634638 4.527612 3.347748 5.042523 5.829573 4.521289 3.203934 2.512998 1.402139 5.479671 2.391849 0.000000 6.710142 10.362726 4.078757 2.103345 1.319959 1.361074 4.596200 4.173776 5.861722 3.840597 5.333272 3.477922 4.413352 5.847202 2.105814 6.827245 6.519470 0.000000 2.707917 2.719567 6.295713 6.073046 7.246956 7.851103 5.737659 5.161516 6.301040 7.067401 4.933984 4.829340 3.796286 2.447329 6.539603 1.390585 2.788576 8.163579 0.000000 4.538467 2.730090 5.177051 5.912795 6.753672 7.988542 5.502756 4.504859 5.760809 6.921127 5.338160 4.536738 3.795422 2.440097 6.799110 2.775233 1.389974 7.901472 2.427478 0.000000 3.998445 1.761871 6.186546 6.540731 7.557000 8.502401 6.022379 5.273923 6.334777 7.457011 5.498374 5.186441 4.274294 2.798684 7.232064 2.384809 2.392775 8.612612 1.389702 1.390562 0.000000 4.682395 5.886684 2.012396 3.384191 3.965031 5.532523 2.130618 1.088555 2.591401 3.479273 2.723300 2.105177 2.624468 2.612577 4.532513 3.652365 2.558713 5.188155 4.422528 3.553888 4.356447 0.000000 7.094253 8.219361 2.606983 4.813611 4.756921 6.454765 2.187985 2.745523 1.092477 2.762458 3.472704 4.219386 5.260472 5.516998 5.884843 6.378953 5.429456 5.799379 7.054867 6.193728 6.950472 2.950019 0.000000 6.030314 6.687032 3.267532 5.096404 5.481121 6.972107 2.189072 2.721264 1.095110 3.470615 2.748938 4.103546 4.767952 4.599175 6.103983 5.199510 4.496972 6.586127 5.652131 5.000372 5.541605 2.354878 1.770899 0.000000 6.725925 8.240241 3.945481 5.333454 5.581033 6.796083 2.174969 3.461983 1.094134 2.729328 2.752050 4.737762 5.631513 5.793329 6.127913 6.307372 5.983283 6.447310 6.924754 6.624346 7.053153 3.604672 1.770289 1.770014 0.000000 5.677561 9.243729 3.518101 2.566961 2.812316 3.213324 2.200251 2.936348 3.475334 1.091849 2.747603 3.037627 4.150689 5.199527 2.838304 5.875292 5.970984 3.139144 7.070559 7.149000 7.614431 3.904898 3.799371 4.342920 3.715402 0.000000 6.588350 9.547538 4.002259 4.157027 4.267223 4.938329 2.162910 3.525361 2.681013 1.094360 2.787193 4.239839 5.343005 6.074720 4.581941 6.654111 6.659883 4.714858 7.647640 7.650712 8.081339 4.273173 3.027212 3.696461 2.446799 1.760164 0.000000 6.889350 9.554487 2.716007 3.326626 2.972951 4.273900 2.188517 2.816548 2.793872 1.092784 3.481564 3.571121 4.874557 5.773870 4.084871 6.681475 6.163505 3.610947 7.748391 7.297372 7.999538 3.761247 2.607700 3.804472 3.136531 1.771819 1.765048 0.000000 3.460411 7.205088 4.177102 3.198917 4.255173 4.477510 2.194304 2.843223 3.477398 2.761141 1.092886 2.723166 3.100603 3.623664 3.401015 3.803437 4.648194 4.845384 4.889533 5.578445 5.659939 3.209534 4.340756 3.779050 3.745245 2.539379 3.141110 3.760942 0.000000 3.639009 5.892403 4.067286 4.221679 5.180942 5.946825 2.189130 2.718726 2.785620 3.482893 1.094741 3.192278 3.377617 3.201844 4.812319 3.307963 3.845652 6.071931 4.005755 4.462917 4.513326 2.472193 3.786411 2.576893 3.148871 3.763044 3.794101 4.340397 1.768791 0.000000 4.755139 7.578375 4.644912 4.590412 5.363570 5.846022 2.170837 3.480266 2.713244 2.776574 1.094022 4.036314 4.577017 4.792150 4.947579 4.893462 5.519963 6.013052 5.663148 6.217890 6.263739 3.677294 3.732052 3.037817 2.501776 3.088656 2.598103 3.794342 1.765931 1.768718 0.000000 2.968883 6.565615 4.396128 2.534873 3.738372 3.948747 4.464959 3.511084 5.775008 5.070637 4.264606 2.085750 1.086396 2.179124 2.756373 2.864521 3.290184 4.352551 4.191275 4.492617 4.832623 3.701516 6.235828 5.812925 6.557836 4.586422 5.982769 5.525733 3.627161 4.221870 5.278630 0.000000 6.499870 8.508173 0.972459 2.542918 1.985332 4.167472 2.858680 1.967261 3.530276 2.927292 4.185831 2.504586 3.725872 4.617364 3.810721 5.861691 4.684324 3.223896 6.907320 5.922200 6.908348 2.805886 3.164570 4.058538 4.431475 3.202118 3.945844 2.412920 4.362105 4.619947 4.985932 4.407148 0.000000 3.945086 8.635529 4.980088 2.135567 3.239283 2.153364 4.364638 4.111822 5.902666 4.228172 4.108473 2.848301 2.958810 4.258703 1.078337 4.672540 5.460900 3.163244 6.054515 6.687566 6.917635 4.794639 6.388417 6.337925 6.397061 3.312937 4.955589 4.786647 3.141304 4.630445 4.820460 2.505062 4.642368 0.000000 4.886486 4.870722 3.391039 4.321862 4.904911 6.434897 4.471610 3.079985 4.922828 5.667601 4.821331 3.070763 2.715722 2.145630 5.413779 3.375306 1.083516 6.113004 3.872000 2.140801 3.374810 2.400017 5.094240 4.473282 5.955261 5.865363 6.575543 5.810583 5.001017 4.313455 5.848101 3.519593 4.025212 5.602785 0.000000 7.788868 11.340355 4.666904 3.144055 2.100660 2.156269 5.375058 5.001672 6.509314 4.455667 6.241020 4.464692 5.438909 6.855396 3.147675 7.880206 7.437824 1.079268 9.204153 8.820243 9.599046 6.031425 6.304498 7.300481 7.054624 3.846203 5.241487 4.018324 5.818572 7.021185 6.853546 5.381712 3.726810 4.176609 6.939035 0.000000 2.838036 2.864880 7.269832 6.877810 8.112048 8.521504 6.471963 6.065214 7.027696 7.763811 5.477681 5.705128 4.660643 3.424576 7.201086 2.154728 3.870173 8.952702 1.081603 3.409230 2.157207 5.363944 7.860690 6.375714 7.536987 7.725935 8.252080 8.527982 5.380212 4.548502 6.068949 4.934705 7.865246 6.592206 4.953599 10.012864 0.000000 5.620745 2.875540 5.495687 6.632487 7.326019 8.751337 6.109925 5.062537 6.162476 7.536815 6.121966 5.269221 4.664095 3.418882 7.621318 3.857535 2.152290 8.532640 3.407151 1.082323 2.154533 4.070328 6.458569 5.334938 7.053437 7.862218 8.267768 7.801215 6.468076 5.257822 6.974955 5.387279 6.290399 7.605116 2.471297 9.387513 4.302887 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4591,-2.3228,1.5119;-5.5982,.6332,-.345;1.9304,1.9896,-1.3917;2.5593,-.8247,-.64;3.5886,-.2607,-1.3384;4.2786,-2.1452,-.3144;1.7044,1.7321,1.0843;1.2473,1.287,-.3443;1.3831,3.2337,1.2058;3.207,1.5251,1.3357;.8863,.9569,2.1312;1.2672,-.2123,-.5879;.1994,-1.0116,-.6876;-1.2112,-.5871,-.5965;3.0014,-1.9477,-.0326;-2.0753,-1.141,.3571;-1.7565,.3491,-1.4865;4.5915,-1.089,-1.1137;-3.415,-.7801,.4501;-3.0913,.7313,-1.4217;-3.9039,.161,-.448;.208,1.5999,-.4267;1.9354,3.8183,.4664;.3144,3.4231,1.06;1.6565,3.5981,2.2006;3.4825,.4694,1.3754;3.4783,1.9677,2.2991;3.8124,2.0108,.5665;1.1277,-.109,2.1297;-.189,1.0588,1.9527;1.0976,1.3445,3.1322;.3629,-2.0775,-.8192;2.7743,1.5364,-1.5594;2.372,-2.5538,.5992;-1.1178,.7769,-2.2501;5.5709,-.9268,-1.5371;-4.055,-1.2177,1.2042;-3.4906,1.4554,-2.12; 0.4469510 0.1484762 0.1345975 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= 988 RedAO= T EigKep= 1.09D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.37D-07 NBFU= 984 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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02852538743 -1742.08826645433 -0.059741066900 -1742.08817366618 0.000092788147 -1742.08862994284 -0.000456276655 -1742.08867599604 -0.000046053198 -1742.08867998505 -0.000003989013 -1742.08868095618 -0.000000971127 -1742.08868098578 -0.000000029609 -1742.08868099304 -0.000000007260 -1742.08868099314 -0.000000000100 -1742.08868099304 0.000000000107 -1742.08868099311 -0.000000000072 -1742.08868099 12 1.735995990826e+03 -8.022132699049e+03 2.581563471288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT51112.500S Tue Jul 6 12:58:52 2021 -101.56455 -101.56288 -19.12303 -14.41795 -14.35539 -14.32168 -10.25375 -10.25121 -10.25014 -10.23784 -10.23233 -10.23150 -10.21236 -10.20159 -10.19883 -10.19658 -10.19471 -10.18350 -10.15102 -10.14887 -10.14815 -9.47942 -9.47757 -7.24319 -7.24139 -7.23473 -7.23426 -7.23286 -7.23245 -1.09627 -1.02420 -0.92507 -0.91678 -0.88228 -0.86731 -0.83948 -0.81835 -0.79733 -0.76037 -0.74499 -0.69025 -0.68231 -0.68057 -0.66143 -0.63961 -0.63163 -0.60710 -0.58681 -0.55348 -0.53624 -0.53266 -0.50508 -0.49599 -0.48653 -0.47411 -0.46681 -0.46296 -0.45079 -0.44614 -0.44318 -0.43270 -0.42998 -0.41923 -0.41046 -0.39180 -0.38549 -0.38275 -0.37776 -0.37405 -0.36958 -0.36311 -0.36053 -0.34655 -0.33739 -0.33216 -0.32872 -0.32546 -0.32464 -0.31284 -0.30218 -0.29621 -0.28152 -0.27695 -0.26857 -0.24751 -0.05525 -0.03945 -0.02800 -0.01421 -0.00031 0.00455 0.00998 0.01425 0.01795 0.02292 0.02408 0.03219 0.03580 0.03930 0.04158 0.04366 0.04989 0.05207 0.05381 0.05873 0.06609 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0.47944 0.48664 0.49026 0.49444 0.49807 0.49974 0.51051 0.51329 0.51590 0.51906 0.52537 0.53313 0.53866 0.54043 0.54486 0.54585 0.55352 0.55435 0.55653 0.56160 0.56270 0.56475 0.57020 0.57265 0.57587 0.57992 0.58294 0.58687 0.58986 0.59791 0.60102 0.60185 0.60501 0.60666 0.61060 0.61430 0.61917 0.61993 0.62489 0.62738 0.63072 0.63356 0.63979 0.64313 0.64994 0.65239 0.65630 0.66043 0.67043 0.67476 0.67798 0.68268 0.68367 0.69103 0.69454 0.70206 0.70472 0.71603 0.71686 0.72198 0.72931 0.73574 0.73649 0.73984 0.74662 0.75111 0.75538 0.76317 0.76736 0.76828 0.77289 0.77528 0.77684 0.78328 0.79068 0.79538 0.79707 0.80573 0.81302 0.81681 0.82289 0.82754 0.83058 0.83846 0.84837 0.85162 0.85669 0.86113 0.86731 0.86804 0.87284 0.87983 0.88703 0.89725 0.89757 0.90733 0.91109 0.91363 0.91594 0.92867 0.93895 0.94397 0.95335 0.96334 0.97727 0.98342 0.99332 0.99493 0.99931 1.00113 1.00563 1.01046 1.01318 1.02336 1.02549 1.03160 1.03587 1.04243 1.05077 1.05240 1.05779 1.06036 1.06235 1.07823 1.08373 1.08591 1.09083 1.10062 1.10291 1.10816 1.11178 1.11900 1.12783 1.13085 1.13491 1.13775 1.13918 1.14320 1.15133 1.15416 1.15726 1.16157 1.16302 1.17173 1.17590 1.17989 1.18049 1.18482 1.19808 1.20256 1.20476 1.21409 1.21469 1.22157 1.22425 1.23078 1.23441 1.23986 1.24163 1.24546 1.25165 1.25838 1.26070 1.26436 1.26905 1.27078 1.28215 1.28636 1.29051 1.29624 1.30039 1.30594 1.30969 1.31299 1.31436 1.31684 1.32402 1.33020 1.34039 1.34248 1.34650 1.34966 1.35527 1.35906 1.36668 1.37450 1.37768 1.38324 1.39583 1.39621 1.40509 1.41299 1.42040 1.42842 1.43302 1.43603 1.44025 1.44446 1.45320 1.46416 1.46490 1.47120 1.47465 1.48382 1.49356 1.49449 1.49954 1.50447 1.51287 1.51598 1.52087 1.53549 1.53952 1.54106 1.54751 1.55507 1.56358 1.56968 1.57735 1.58015 1.58557 1.59303 1.60566 1.60686 1.61045 1.61634 1.62967 1.63515 1.63871 1.64399 1.65554 1.66060 1.67747 1.68293 1.68890 1.69750 1.69967 1.70494 1.71661 1.72706 1.73591 1.74010 1.74683 1.75279 1.76101 1.78008 1.79475 1.80137 1.81506 1.81822 1.82503 1.83409 1.83822 1.85132 1.85823 1.87099 1.87395 1.88003 1.88494 1.88969 1.90169 1.90971 1.91779 1.92320 1.92979 1.94913 1.95976 1.97116 1.97367 1.98006 1.99846 2.00786 2.02107 2.02625 2.03216 2.04093 2.04505 2.06037 2.07172 2.07485 2.08291 2.08925 2.10859 2.11532 2.12303 2.13685 2.14118 2.15061 2.15809 2.16280 2.16468 2.17537 2.18438 2.18522 2.18826 2.20231 2.20434 2.20883 2.21521 2.22324 2.23144 2.23491 2.24243 2.24603 2.25916 2.26151 2.29010 2.29281 2.29827 2.30291 2.31398 2.32926 2.35496 2.35881 2.36557 2.37217 2.37988 2.38952 2.39511 2.41055 2.41295 2.42892 2.43640 2.44785 2.46794 2.47589 2.48722 2.49912 2.51065 2.51189 2.51853 2.53634 2.54146 2.55003 2.57986 2.59370 2.60672 2.60903 2.62522 2.63870 2.64277 2.66318 2.66341 2.67028 2.70142 2.72870 2.75646 2.77327 2.78281 2.78463 2.80383 2.80894 2.81435 2.82121 2.82183 2.82902 2.83951 2.85264 2.86583 2.87311 2.87608 2.88041 2.88830 2.89386 2.89826 2.89944 2.91738 2.92403 2.92953 2.93465 2.94175 2.94976 2.96638 2.96691 2.97967 2.98149 2.99287 3.00587 3.01187 3.01502 3.02198 3.03732 3.03920 3.05330 3.06118 3.07657 3.08482 3.09065 3.09751 3.10200 3.10991 3.11581 3.12696 3.13777 3.15577 3.15911 3.16323 3.16796 3.17712 3.19009 3.19909 3.20150 3.20989 3.21684 3.22724 3.23018 3.24182 3.24854 3.25551 3.26493 3.27234 3.28262 3.28794 3.29133 3.30008 3.30366 3.31640 3.31718 3.33404 3.33681 3.34437 3.35049 3.35986 3.36985 3.37338 3.38268 3.38394 3.40803 3.41753 3.43052 3.43398 3.44003 3.44713 3.44825 3.45875 3.46232 3.48208 3.48962 3.49313 3.50106 3.50543 3.51512 3.52884 3.53484 3.55798 3.56632 3.56941 3.57723 3.58932 3.59703 3.60282 3.60403 3.62171 3.62778 3.64201 3.64765 3.66895 3.67685 3.68711 3.71964 3.72317 3.73498 3.75414 3.76517 3.77458 3.78136 3.79084 3.80694 3.81125 3.82080 3.83747 3.85188 3.85421 3.86861 3.87806 3.89152 3.90057 3.91693 3.92777 3.93175 3.94598 3.95343 3.96918 3.97193 3.99322 3.99723 4.00524 4.01286 4.02989 4.04594 4.06465 4.07464 4.07955 4.08897 4.10937 4.12324 4.13319 4.14736 4.17061 4.17517 4.18692 4.19226 4.20528 4.21928 4.23630 4.24567 4.26451 4.27157 4.27954 4.29615 4.29799 4.32120 4.32926 4.34762 4.35116 4.36274 4.36498 4.36906 4.38188 4.38425 4.38761 4.40318 4.41070 4.41924 4.42825 4.43358 4.44829 4.45524 4.46044 4.46847 4.47573 4.49160 4.49604 4.51078 4.51525 4.51876 4.53263 4.54177 4.54674 4.55249 4.58542 4.59822 4.59983 4.60656 4.61114 4.64289 4.65384 4.66213 4.66872 4.68729 4.68859 4.69107 4.70769 4.72219 4.73128 4.75899 4.76691 4.78407 4.80153 4.82126 4.83346 4.87229 4.87468 4.88767 4.90706 4.91420 4.94449 4.95580 4.95908 5.00083 5.01602 5.02624 5.02978 5.04379 5.07798 5.11977 5.14636 5.15148 5.17927 5.19176 5.20689 5.20744 5.25040 5.25753 5.26267 5.26695 5.28672 5.29254 5.31894 5.34753 5.39325 5.42451 5.45028 5.46713 5.47380 5.49864 5.51905 5.52892 5.56999 5.58100 5.61829 5.66230 5.68695 5.74785 5.79049 5.81280 5.82369 5.83351 5.84570 5.85200 5.86696 5.87768 5.88028 5.92552 5.95039 5.96042 5.96743 5.98522 6.02407 6.08512 6.09808 6.14600 6.23854 6.27525 6.49635 6.52538 6.54135 6.68773 7.09443 7.11979 7.15083 7.16805 7.18006 7.18526 7.19567 7.23872 7.25165 7.25891 7.27058 7.27231 7.27851 7.29161 7.29737 7.33010 7.34876 7.35648 7.36053 7.37222 7.38532 7.39696 7.40249 7.41227 7.42304 7.43066 7.44154 7.46545 7.50735 7.51879 7.53666 7.55973 7.58857 7.60296 7.62289 7.63014 7.65159 7.66837 7.68123 7.71450 7.74922 7.80129 7.81576 7.83874 7.84525 7.85908 7.87991 7.90833 7.90973 7.93353 7.95577 7.96272 7.98575 8.01324 8.01986 8.03106 8.03464 8.03943 8.14386 8.16927 8.23758 8.24677 8.25226 8.27460 8.32213 8.36946 8.39959 8.40718 8.43717 8.52970 8.58702 8.70096 8.74568 8.81627 8.91597 9.34128 10.02383 10.09453 10.19210 10.44124 10.51325 10.54550 10.56224 10.57703 10.67563 10.71155 10.77770 10.92582 10.98315 11.10455 11.30430 11.49303 12.29627 14.47476 14.53825 14.58289 14.88030 15.09512 24.01193 24.33079 24.42375 24.43611 24.44773 24.50134 24.55098 24.91374 24.96851 24.98099 25.14660 25.33359 25.39050 25.73000 25.78239 26.02733 26.24253 27.03757 27.24025 28.09716 28.42146 36.18038 36.22123 36.33036 50.29329 216.03060 216.11847 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.591865 -0.330453 -0.802253 -0.346183 -0.630903 -0.980011 -0.610231 0.766072 -0.227430 -0.532757 -0.436411 0.139922 -0.387652 0.791087 0.493371 1.017609 -0.298671 0.496520 -0.696357 -0.983968 1.141823 0.185114 0.155130 0.153588 0.154233 0.150744 0.152205 0.158597 0.149171 0.169379 0.150264 0.168107 0.312554 0.238344 0.169478 0.203486 0.168559 0.169787 -0.00000 -1.3493 -0.5005 0.7291 1.6133 -153.8384 -147.5727 -139.5566 4.3179 2.3688 2.8021 -6.8492 -0.5835 7.4326 4.3179 2.3688 2.8021 19.9947 -4.4521 3.2170 -38.1400 38.0441 -11.9391 -8.4215 -0.0244 9.8973 17.0999 -7900.8358 -2201.2080 -1209.3201 275.0630 -238.7868 58.7694 -18.3301 11.2190 -22.1879 -1806.4207 -1431.9751 -548.7154 -15.8863 31.0802 -22.8384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.088681 RMSD=5.140e-09 Dipole=0.5348564,-0.2192229,-0.2621467 Quadrupole=-5.2520992,-0.5795093,5.8316085,-3.0073569,1.652746,-1.8262464 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4005400235 -2.3741637994 -1.3515169346 0 5.5330427586 0.6340903617 0.4348095974 0 -1.9997111562 2.1368618229 1.2185513959 0 -2.6476191227 -0.7082103769 0.6130788581 0 -3.6856869179 -0.0930716307 1.2528883976 0 -4.3760473421 -2.0248044285 0.321155239 0 -1.7185040717 1.7355883179 -1.2324631415 0 -1.3013720821 1.3675404232 0.2298621651 0 -1.3746969989 3.2239071721 -1.4313562629 0 -3.2173138262 1.5323290577 -1.5083182341 0 -0.8861421435 0.8922203482 -2.2133774578 0 -1.346715782 -0.1150139363 0.5577687522 0 -0.292225575 -0.9198555662 0.7287805579 0 1.1255673212 -0.5179432387 0.6480918245 0 -3.0900222158 -1.8587384628 0.0598303179 0 2.0046542661 -1.1356002806 -0.2510929616 0 1.6619494082 0.4610594781 1.4965259755 0 -4.6937779375 -0.920961782 1.0512922257 0 3.3508345631 -0.7964483342 -0.3317232419 0 3.0028593804 0.8231232582 1.4426926025 0 3.8307163439 0.188579982 0.5230891258 0 -0.2602165838 1.6723219923 0.3196087191 0 -1.9365815791 3.8562565298 -0.7400336861 0 -0.3073464094 3.4086767868 -1.2704551655 0 -1.6196099888 3.5340068228 -2.4516432225 0 -3.5057452846 0.479354367 -1.4946684794 0 -3.4599124898 1.9222955957 -2.5016434357 0 -3.8343592087 2.0683259254 -0.7829638753 0 -1.1415637077 -0.1689093054 -2.1571240506 0 0.1858457405 0.991405179 -2.0147259354 0 -1.0685928941 1.2243979068 -3.2396588393 0 -0.4728030923 -1.9745155655 0.9167722713 0 -2.8532368302 1.7039948429 1.3911669728 0 -2.453814387 -2.5074160576 -0.5209162618 0 1.0110575942 0.9393445144 2.2187373924 0 -5.6807605798 -0.7233018089 1.4406692097 0 4.0027362308 -1.2840385275 -1.0438648302 0 3.3949602986 1.5812877037 2.1081747595