Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization imibenconazole_trans CONF104 octanol EM64L-G16RevC.01 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568452/Gau-11612.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568452/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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 imibenconazole_trans CONF104 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.726 1.7316 1.7305 1.8225 1.7511 1.3354 1.4374 1.3381 1.2604 1.3882 1.3067 1.3084 1.3501 1.5185 1.0899 1.0917 1.4977 1.0893 1.0893 1.3918 1.3913 1.3856 1.0832 1.3864 1.0832 1.3946 1.3933 1.3863 1.0816 1.386 1.0815 1.0789 1.384 1.3826 1.0823 1.3849 1.0813 1.3849 1.0813 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4894 121.6779 109.8985 128.4235 125.2397 102.6638 102.7682 113.6849 108.0741 109.0899 109.5938 109.4779 106.6763 108.6073 108.6325 108.1526 111.7279 111.5514 108.0685 120.2603 111.1246 128.6088 120.4186 120.7978 118.7831 121.0052 119.9593 119.0326 120.9599 119.9963 119.042 120.4649 121.3541 117.8696 119.0816 120.2282 120.6895 119.1103 120.2209 120.6679 109.8926 123.2446 126.8619 118.8434 119.4271 121.7263 121.3275 119.1794 119.4859 119.4466 119.5002 121.0526 118.7933 120.2693 120.9365 119.2914 119.9136 120.7947 119.2171 119.7998 120.9826 114.7762 121.9381 123.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -167.239 71.0429 -46.022 -5.6966 173.4682 -179.6408 0.2512 111.7172 -10.1774 -125.7954 -68.1532 169.9522 54.3341 -0.205 179.4617 179.6778 -0.6555 171.8079 -7.1951 114.9255 -71.6194 -0.2238 -179.92 0.0617 -179.5899 0.107 179.7986 150.7619 -30.1613 -88.1904 90.8864 28.4886 -152.4346 91.3764 -88.3618 -148.8171 31.4447 -27.7286 152.5332 179.2748 -0.104 -0.9818 179.6394 -179.459 0.049 0.7986 -179.6934 0.4731 -179.2254 179.8576 0.1591 -0.1123 179.5366 -179.625 0.024 -6.1096 174.5512 -179.7881 0.8727 -173.6678 5.352 -0.0486 178.9712 -179.4842 0.2372 0.2128 179.9343 179.306 -0.4153 -0.3413 179.9374 179.5302 -0.134 -1.1344 179.2014 -0.4858 179.7298 -179.5027 0.7129 -179.1863 0.5729 0.4755 -179.7652 179.9782 0.2203 -0.2393 -179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2621.8592628461 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= 660 RedAO= T EigKep= 1.41D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.30D-07 NBFU= 657 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00375 0.00472 0.00659 0.01631 0.01651 0.01845 0.02100 0.02190 0.02226 0.02233 0.02242 0.02246 0.02257 0.02268 0.02272 0.02274 0.02274 0.02288 0.02291 0.02293 0.02298 0.02320 0.02334 0.02603 0.02636 0.02759 0.03677 0.04882 0.05308 0.06464 0.06497 0.06818 0.07547 0.09846 0.10314 0.11239 0.13511 0.14036 0.15803 0.15979 0.15991 0.15998 0.16002 0.16003 0.16012 0.16018 0.16021 0.17903 0.22005 0.22088 0.22356 0.23042 0.23522 0.23606 0.23775 0.24140 0.24493 0.24766 0.24959 0.24989 0.24994 0.25018 0.25450 0.25933 0.26460 0.26851 0.27713 0.30021 0.30916 0.31857 0.32404 0.32765 0.34021 0.34671 0.34878 0.34902 0.35011 0.35611 0.35616 0.35715 0.35783 0.35807 0.35831 0.35842 0.36160 0.36212 0.40025 0.43127 0.43270 0.43393 0.43647 0.45710 0.46846 0.47190 0.47404 0.47689 0.47895 0.48209 0.48454 0.48697 0.49378 0.53438 0.54743 0.58172 0.61193 0.64170 0.91042 -1.40706594e-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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.32323 3.33976 3.33432 3.49461 3.34167 2.57156 2.75227 2.54593 2.40204 2.65231 2.49485 2.50134 2.57581 2.89225 2.05977 2.06242 2.84082 2.05837 2.05959 2.64302 2.64279 2.63173 2.05009 2.63196 2.04997 2.64975 2.64682 2.62892 2.04621 2.62865 2.04618 2.03905 2.62669 2.62478 2.04759 2.62603 2.04397 2.62726 2.04556 2.03950 1.77062 2.12012 1.91368 2.24912 2.13934 1.79210 1.79873 1.96698 1.86991 1.90459 1.90688 1.93033 1.88236 1.90315 1.87359 1.87457 1.95359 1.95440 1.90115 2.11057 1.95513 2.21749 2.10489 2.10324 2.07502 2.11121 2.09038 2.08158 2.11113 2.09065 2.08139 2.10705 2.11734 2.05571 2.07340 2.10550 2.10428 2.07349 2.10527 2.10443 1.92011 2.14422 2.21880 2.08636 2.07061 2.12606 2.11937 2.07128 2.09253 2.08044 2.08064 2.12211 2.06819 2.10126 2.11374 2.07616 2.10086 2.10612 2.07524 2.08759 2.12036 2.00014 2.12679 2.15625 3.13767 1.01793 -1.02420 -0.08168 3.05720 3.12381 0.00516 2.12773 0.02977 -2.00384 -1.04163 -3.13959 1.10999 -0.00614 -3.13765 -3.12259 0.02909 3.06442 -0.07403 2.00984 -1.21798 -0.00265 3.13718 0.00418 3.13515 -0.00088 -3.14067 2.33531 -0.80919 -1.87132 1.26737 0.19808 -2.94642 1.54530 -1.58717 -2.66753 0.48318 -0.52677 2.62394 -3.13609 0.00873 -0.00347 3.14135 3.13647 -0.00955 0.00384 3.14100 0.00188 -3.13718 3.14026 0.00120 -0.00261 3.13589 -3.13979 -0.00130 -0.06638 3.09473 -3.12472 0.03640 -3.08032 0.06312 -0.02250 3.12093 -3.13938 -0.00061 -0.00032 3.13845 3.13974 0.00097 0.00124 -3.13753 3.13650 -0.00631 -0.02445 3.11593 -0.00264 -3.13360 3.13709 0.00613 3.13921 -0.00218 -0.00116 3.14064 -3.12593 0.01545 0.00500 -3.13680 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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3.32323 3.33975 3.33432 3.49459 3.34168 2.57155 2.75226 2.54593 2.40203 2.65232 2.49485 2.50134 2.57580 2.89225 2.05978 2.06242 2.84083 2.05837 2.05959 2.64303 2.64279 2.63173 2.05009 2.63197 2.04997 2.64975 2.64682 2.62893 2.04621 2.62865 2.04618 2.03905 2.62668 2.62478 2.04759 2.62603 2.04397 2.62726 2.04556 2.03950 1.77063 2.12013 1.91367 2.24911 2.13932 1.79211 1.79873 1.96699 1.86992 1.90460 1.90685 1.93033 1.88236 1.90314 1.87361 1.87457 1.95358 1.95440 1.90115 2.11057 1.95512 2.21749 2.10488 2.10325 2.07502 2.11121 2.09038 2.08159 2.11113 2.09065 2.08139 2.10707 2.11733 2.05571 2.07340 2.10550 2.10428 2.07349 2.10527 2.10443 1.92011 2.14422 2.21880 2.08636 2.07061 2.12605 2.11938 2.07128 2.09253 2.08044 2.08064 2.12211 2.06819 2.10125 2.11374 2.07615 2.10086 2.10612 2.07524 2.08759 2.12036 2.00013 2.12679 2.15626 3.13765 1.01791 -1.02423 -0.08172 3.05713 3.12377 0.00517 2.12788 0.02994 -2.00367 -1.04152 -3.13946 1.11012 -0.00614 -3.13763 -3.12256 0.02913 3.06451 -0.07389 2.00967 -1.21813 -0.00264 3.13718 0.00419 3.13513 -0.00088 -3.14067 2.33521 -0.80933 -1.87142 1.26722 0.19796 -2.94658 1.54514 -1.58733 -2.66768 0.48304 -0.52693 2.62379 -3.13607 0.00874 -0.00346 3.14135 3.13646 -0.00957 0.00384 3.14100 0.00188 -3.13718 3.14026 0.00120 -0.00261 3.13588 -3.13980 -0.00130 -0.06632 3.09478 -3.12467 0.03643 -3.08037 0.06309 -0.02253 3.12092 -3.13939 -0.00062 -0.00032 3.13845 3.13975 0.00098 0.00125 -3.13752 3.13648 -0.00633 -0.02445 3.11592 -0.00263 -3.13359 3.13708 0.00612 3.13920 -0.00219 -0.00117 3.14062 -3.12593 0.01546 0.00500 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001094 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.829698e-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 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7586 1.7673 1.7644 1.8493 1.7683 1.3608 1.4564 1.3472 1.2711 1.4035 1.3202 1.3237 1.3631 1.5305 1.09 1.0914 1.5033 1.0892 1.0899 1.3986 1.3985 1.3927 1.0849 1.3928 1.0848 1.4022 1.4006 1.3912 1.0828 1.391 1.0828 1.079 1.39 1.389 1.0835 1.3896 1.0816 1.3903 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4492 121.4739 109.6457 128.8648 122.5749 102.6799 103.0596 112.6998 107.1378 109.1252 109.2561 110.5996 107.8513 109.0422 107.3489 107.4051 111.9323 111.9789 108.9277 120.9265 112.0205 127.0528 120.6011 120.5069 118.89 120.9636 119.7702 119.266 120.9591 119.7857 119.2547 120.7252 121.3147 117.7833 118.7971 120.6361 120.5666 118.802 120.623 120.5748 110.0143 122.8549 127.1279 119.5397 118.637 121.8141 121.4312 118.6755 119.8932 119.2003 119.2116 121.5878 118.4984 120.3933 121.1083 118.9551 120.3706 120.6715 118.9027 119.6099 121.4874 114.5995 121.8563 123.5442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 179.7755 58.323 -58.6823 -4.6802 175.1648 178.9809 0.2959 121.9097 1.7056 -114.8114 -59.6809 -179.885 63.5979 -0.3518 -179.774 -178.9113 1.6665 175.5783 -4.2416 115.1555 -69.785 -0.1516 179.7471 0.2396 179.6308 -0.0504 -179.9471 133.8036 -46.363 -107.2186 72.6148 11.3491 -168.8175 88.5392 -90.9383 -152.8381 27.6844 -30.1817 150.3408 -179.6848 0.5001 -0.199 179.9859 179.7066 -0.5474 0.2203 179.9663 0.1077 -179.7471 179.9237 0.069 -0.1496 179.6731 -179.897 -0.0743 -3.8034 177.3152 -179.033 2.0856 -176.4892 3.6163 -1.2893 178.8163 -179.873 -0.0349 -0.0181 179.82 179.8936 0.0556 0.0709 -179.7672 179.708 -0.3616 -1.4009 178.5295 -0.1514 -179.5422 179.7418 0.351 179.8633 -0.1248 -0.0666 179.9454 -179.1025 0.8854 0.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475741846 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.753558 0.000000 5.374241 14.360983 0.000000 4.941800 6.823269 8.442819 0.000000 3.983006 10.765026 5.977673 3.948328 0.000000 2.951481 8.804647 5.898802 2.622784 2.961262 0.000000 4.643723 11.769038 5.238963 5.028827 1.335407 3.713678 0.000000 3.865969 12.579557 5.527114 5.798330 2.166586 4.406579 2.238007 0.000000 4.461175 9.443026 6.840469 2.699777 1.437353 2.506595 2.421832 3.566091 0.000000 4.926634 6.005658 8.545873 1.822510 5.219091 2.839659 6.203330 6.868784 4.160032 0.000000 3.755433 8.440879 6.765589 1.751056 2.474985 1.260357 3.456874 4.316498 1.518541 2.767504 0.000000 6.349058 4.508022 9.977599 2.703078 6.520826 4.316010 7.523693 8.249061 5.329676 1.497720 4.090061 0.000000 7.397766 3.983291 10.449535 3.503368 7.229438 5.050856 8.090744 9.113527 5.946682 2.508179 4.813157 1.391764 0.000000 6.862034 3.984477 10.999401 3.476568 7.293698 5.265542 8.417264 8.874351 6.156904 2.512487 4.984599 1.391273 2.395268 0.000000 2.691893 10.105276 4.515133 3.953949 2.879449 1.388234 3.181289 3.886452 3.012917 4.160402 2.352618 5.631376 6.269782 6.612601 0.000000 8.693184 2.698277 11.815347 4.689878 8.512626 6.423722 9.395085 10.413967 7.189179 3.787857 6.129803 2.417390 1.385636 2.775677 7.654629 0.000000 8.239457 2.698749 12.308968 4.668687 8.566956 6.595434 9.679195 10.203284 7.364332 3.791035 6.265892 2.417082 2.774839 1.386395 7.940490 2.413519 0.000000 3.463847 11.315660 6.126960 4.553663 1.338143 3.498934 2.188686 1.308426 2.499452 5.712592 3.199435 7.042488 7.938884 7.628361 3.367809 9.209265 8.940321 0.000000 1.725967 11.017816 3.975354 4.938342 3.406677 2.415638 3.659878 3.592270 3.952082 5.026602 3.393275 6.519254 7.312892 7.336740 1.394607 8.682576 8.703623 3.372177 0.000000 3.976551 10.647362 3.983068 4.690575 3.336694 2.425131 3.127137 4.433278 3.457962 4.948074 3.125840 6.317466 6.690866 7.457740 1.393283 8.060023 8.712305 4.133127 2.388053 0.000000 9.050625 1.731634 12.668253 5.160575 9.101097 7.077053 10.107992 10.896131 7.807316 4.274145 6.742642 2.776457 2.389386 2.390131 8.382460 1.386305 1.386001 9.645664 9.289494 8.963285 0.000000 2.691055 12.294112 2.692950 6.256320 4.199830 3.689158 4.041698 3.898840 4.983279 6.331338 4.640281 7.813975 8.526849 8.674712 2.427027 9.901995 10.031511 4.121052 1.384025 2.774315 10.571540 0.000000 4.490504 11.952638 2.700870 6.058526 4.150081 3.690202 3.572080 4.701644 4.601727 6.261535 4.445406 7.637617 7.986680 8.771755 2.419901 9.347726 10.032411 4.776981 2.764544 1.382593 10.275965 2.410483 0.000000 3.973153 12.709639 1.730495 6.717802 4.513620 4.169037 3.994698 4.448430 5.243678 6.845986 5.052149 8.291358 8.809160 9.304605 2.784650 10.185728 10.621200 4.760353 2.383209 2.388135 11.004848 1.384855 1.384921 0.000000 4.523497 12.772259 4.924110 5.965253 2.062946 4.444706 1.306659 1.350086 3.448037 7.062075 4.361428 8.443505 9.131350 9.242735 3.723447 10.452521 10.550243 2.077384 3.712445 3.830847 11.089535 3.815532 3.943602 3.926824 0.000000 5.301576 9.571267 6.898884 3.153139 2.055737 3.031058 2.486278 4.191862 1.089947 4.568090 2.145705 5.629132 6.001802 6.597975 3.384573 7.215540 7.721112 3.333012 4.506441 3.393575 7.981818 5.391130 4.497892 5.375515 3.729875 0.000000 5.051352 9.217491 7.854164 2.662796 2.069800 3.309071 3.155245 3.957958 1.091665 4.376249 2.145513 5.358783 6.033763 6.002710 4.003348 7.165736 7.137922 2.792490 4.832796 4.544994 7.646103 5.914700 5.684761 6.272344 4.044875 1.750031 0.000000 4.271207 6.486259 8.403992 2.403473 5.314366 2.861266 6.362569 6.683641 4.475679 1.089300 3.034170 2.153525 3.366276 2.686669 4.110222 4.529350 4.046848 5.562697 4.692102 5.125906 4.785174 6.016940 6.356838 6.725500 7.049726 5.079404 4.693335 0.000000 4.902775 6.479311 7.889377 2.396931 5.227144 2.564907 6.023531 6.902771 4.231026 1.089346 2.802279 2.151390 2.662235 3.378861 3.704020 4.026599 4.536758 5.856134 4.681370 4.284312 4.778994 5.878303 5.555118 6.232032 6.927250 4.469605 4.685177 1.763327 0.000000 7.342703 4.831286 9.849859 3.577484 6.951593 4.771109 7.665273 8.898885 5.681218 2.714077 4.599087 2.148487 1.083189 3.380775 5.859566 2.133093 3.857994 7.794658 7.007125 6.074354 3.367866 8.132661 7.327928 8.257280 8.764786 5.574870 5.916623 3.688818 2.459046 0.000000 6.345693 4.832537 10.868356 3.531663 7.071763 5.170394 8.271137 8.456811 6.069581 2.722058 4.915868 2.148470 3.381136 1.083229 6.499352 3.858866 2.133908 7.220212 7.052388 7.503900 3.368510 8.408364 8.788292 9.178311 8.972208 6.672618 5.861157 2.501442 3.713684 4.282409 0.000000 9.529394 2.848852 12.286829 5.479881 9.172762 7.119722 9.960770 11.143767 7.824633 4.651774 6.833573 3.396020 2.144513 3.857286 8.278189 1.081617 3.394665 9.967413 9.376728 8.529042 2.149961 10.538437 9.776275 10.703417 11.076940 7.717590 7.842071 5.463706 4.715372 2.455883 4.940474 0.000000 8.784073 2.849365 13.120258 5.447071 9.261736 7.393538 10.432620 10.791447 8.108379 4.656470 7.049222 3.395662 3.856369 2.145049 8.743814 3.394488 1.081532 9.521835 9.411615 9.601632 2.149390 10.754282 10.916229 11.431290 11.240020 8.542364 7.796016 4.743470 5.477457 4.939525 2.456655 4.289731 0.000000 3.296493 10.858727 6.899282 4.298332 2.130138 3.610662 3.215705 2.137657 2.831745 5.416925 3.249726 6.677994 7.706869 7.086066 3.788589 8.923018 8.387875 1.078872 3.710737 4.791252 9.213029 4.639812 5.555652 5.479499 3.135668 3.838878 2.842179 5.139081 5.741594 7.710090 6.560701 9.759572 8.875588 0.000000 4.832092 10.138470 4.835276 4.418973 3.583029 2.656067 3.385337 5.064247 3.342161 4.751269 3.064715 5.986156 6.166765 7.220919 2.140829 7.497569 8.392662 4.623167 3.370820 1.082342 8.499999 3.856620 2.134514 3.368321 4.355271 2.983697 4.395644 5.155437 4.024633 5.444604 7.408571 7.870459 9.339371 5.269688 0.000000 2.834839 13.037339 2.845775 7.066187 4.928310 4.556501 4.797719 4.192351 5.827841 7.091823 5.499013 8.568626 9.366348 9.327714 3.403405 10.727117 10.694231 4.587858 2.143233 3.855590 11.318647 1.081299 3.393270 2.150969 4.317091 6.326460 6.682966 6.648150 6.709153 9.037841 8.966868 11.407319 11.352718 5.006384 4.937906 0.000000 5.571784 12.460261 2.856544 6.754542 4.855991 4.559360 4.084460 5.467785 5.242820 6.981686 5.206802 8.281778 8.477367 9.489000 3.395360 9.802875 10.696824 5.609827 3.845835 2.138202 10.824259 3.392334 1.081312 2.149559 4.520484 4.932983 6.321110 7.189994 6.200253 7.716751 9.594645 10.128298 11.625731 6.459055 2.454608 4.290380 0.000000 5.253381 13.760086 4.579730 6.979109 3.103236 5.327935 2.088583 2.141212 4.435260 8.024399 5.340745 9.419560 10.054639 10.263479 4.430913 11.386733 11.572571 3.117900 4.311253 4.304591 12.075404 4.072701 4.078658 3.950750 1.078693 4.568958 5.056030 8.019413 7.809609 9.624684 10.012119 11.970309 12.282647 4.147108 4.851267 4.467976 4.480622 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829051 0.0624992 0.0597133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.527921 0.000000 5.424983 14.765974 0.000000 4.998188 6.876934 8.493667 0.000000 4.003983 10.702015 5.980112 3.890400 0.000000 3.005136 8.919430 5.959232 2.655772 3.020593 0.000000 4.585730 11.966440 5.172627 5.101362 1.360813 3.856304 0.000000 3.901881 12.128891 5.924834 5.634690 2.188107 4.520510 2.258116 0.000000 4.540751 9.589831 6.686562 2.738429 1.456437 2.510502 2.458171 3.608300 0.000000 4.935025 6.053050 8.730494 1.849269 5.206341 2.882941 6.344198 6.749272 4.214652 0.000000 3.827290 8.540879 6.762228 1.768337 2.486785 1.271105 3.560502 4.328105 1.530510 2.800901 0.000000 6.244367 4.549764 10.227050 2.737467 6.481571 4.378292 7.681749 7.998225 5.420373 1.503297 4.145962 0.000000 7.440831 4.023201 10.975528 3.513173 7.344833 5.249331 8.472123 9.055778 6.120932 2.521250 4.956238 1.398627 0.000000 6.520728 4.023355 11.028467 3.536907 7.082064 5.205319 8.364562 8.326660 6.186354 2.519964 4.966709 1.398505 2.408726 0.000000 2.736824 10.294696 4.556875 3.986888 2.952075 1.403544 3.308545 4.141953 2.950580 4.242865 2.346639 5.745732 6.571418 6.564238 0.000000 8.661256 2.730885 12.360763 4.704238 8.588694 6.606684 9.754892 10.252410 7.363716 3.806239 6.263947 2.428971 1.392652 2.790963 7.945169 0.000000 7.878253 2.730924 12.408253 4.722363 8.363478 6.571594 9.661093 9.609300 7.418884 3.805440 6.272494 2.428916 2.790869 1.392774 7.939285 2.428489 0.000000 3.561994 10.836255 6.377575 4.334945 1.347250 3.550735 2.213516 1.323652 2.529580 5.528493 3.156717 6.732789 7.774473 7.082758 3.539421 8.953045 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13.006973 5.486271 9.338025 7.370311 10.450852 11.102601 8.042447 4.676205 7.010133 3.411460 2.156113 3.873757 8.669661 1.082806 3.407938 9.800911 9.681964 9.142636 2.154042 10.961908 10.477511 11.303420 11.401323 8.280646 7.825446 5.504281 4.763722 2.474827 4.958535 0.000000 8.302821 2.869963 13.086558 5.513915 8.968907 7.314442 10.295530 10.032667 8.131872 4.674926 7.023686 3.411300 3.873649 2.156074 8.659960 3.408003 1.082793 8.816034 9.165116 9.685654 2.153990 10.534843 10.991317 11.359412 10.814911 8.865251 7.853803 4.750591 5.496303 4.958494 2.474510 4.299714 0.000000 3.489628 10.069909 7.187768 3.936364 2.134638 3.591869 3.240404 2.154183 2.855762 5.061909 3.130101 6.134889 7.264884 6.311964 3.920253 8.363917 7.544208 1.079019 3.921521 4.944832 8.467517 4.899649 5.765525 5.725337 3.162206 3.863140 2.982984 4.687954 5.630023 7.446439 5.691581 9.267736 7.924996 0.000000 4.878925 10.669524 4.878508 4.454923 3.711852 2.662520 3.702199 5.420034 3.204115 4.896122 3.030258 6.281213 6.695281 7.400330 2.142971 8.072266 8.670825 4.819264 3.380408 1.083538 8.945593 3.872292 2.145563 3.379129 4.784817 2.608790 4.175966 5.083850 4.307130 6.106185 7.416705 8.571714 9.550717 5.365943 0.000000 2.846275 13.073418 2.868746 7.090629 4.895086 4.587337 4.642664 4.426852 5.745134 7.175417 5.497865 8.619786 9.633906 9.134313 3.416999 10.955862 10.515645 4.775276 2.150168 3.870369 11.334609 1.081620 3.407736 2.157340 4.320175 5.966713 6.726573 6.534970 7.035012 9.497386 8.572626 11.768657 11.034514 5.286650 4.953888 0.000000 5.620181 13.055712 2.878146 6.795307 4.929215 4.591614 4.255688 5.918364 5.060783 7.166368 5.177783 8.607652 9.083717 9.655389 3.412298 10.467664 10.971541 5.864464 3.861697 2.149720 11.318290 3.405497 1.082464 2.154067 4.957438 4.448333 6.083209 7.145770 6.568409 8.489628 9.548682 10.964227 11.804115 6.663640 2.476287 4.302214 0.000000 5.159382 13.779465 4.848140 6.996650 3.134750 5.511072 2.100432 2.156041 4.482029 8.125281 5.443548 9.485640 10.393162 10.028402 4.686750 11.671776 11.345728 3.145218 4.410021 4.755039 12.088490 4.182030 4.560161 4.254299 1.079257 4.588347 5.049893 7.857524 8.212586 10.211632 9.539929 12.424406 11.877721 4.175325 5.368643 4.431591 5.052270 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915599 0.0610610 0.0587608 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= 654 654 654 654 654 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2574.7937774839 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 -0.0446218031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.9946955794 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 -0.0481692605 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.0847428987 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 -0.0473973505 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2590.9430275853 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 -0.0461777151 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.5230476440 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 -0.0468950372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2595.2722849085 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 -0.0467268466 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.2232291514 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 -0.0468384176 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.3576142471 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 -0.0467850260 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.8149875158 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 -0.0467818855 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.9599165636 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 -0.0467609480 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.3064819470 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 -0.0467822010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.8515407510 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 -0.0467585840 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7301609192 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 -0.0467679752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.6876208881 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 -0.0467651252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.6189353500 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 -0.0467490731 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5784522171 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 -0.0467460297 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5659169178 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 -0.0467465974 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5617065035 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 -0.0467467765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5603340566 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 -0.0467472108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5646487725 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 -0.0467474032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.66D-07 NBFU= 657 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= 650 650 650 650 650 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20628931350 -2653.42037055974 -0.214081246246 -2653.74750271697 -0.327132157226 -2653.77635968036 -0.028856963396 -2653.79957677905 -0.023217098683 -2653.80021917848 -0.000642399428 -2653.80034205795 -0.000122879477 -2653.80035013251 -0.000008074558 -2653.80035106223 -0.000000929723 -2653.80035126374 -0.000000201503 -2653.80035127520 -0.000000011466 -2653.80035127673 -0.000000001530 -2653.80035127684 -0.000000000111 -2653.80035127703 -0.000000000189 -2653.80035127676 0.000000000276 -2653.80035128 15 2.646993550998e+03 -1.150506103526e+04 3.582463892916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -1.44419608e+00 3.10088113e-01 -8.25628205e-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 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004470779 -0.002416888 0.014649446 -0.015299085 0.001373600 -0.002175049 0.014022804 -0.005606687 -0.003069384 -0.005943004 0.008648714 0.001915544 -0.011012853 0.001863083 0.002849222 -0.003097730 -0.007891940 0.000104885 0.005140636 0.002943038 -0.018052804 0.011248087 -0.002393166 0.010797421 -0.006192073 0.005255356 -0.003323852 -0.001317940 -0.006623232 -0.000440140 0.000361793 0.005043786 -0.001139500 0.001974979 -0.001237844 0.000499566 0.002266258 -0.000652285 -0.004059457 0.000960477 -0.000438759 0.004608647 0.001182834 -0.000192492 -0.001521731 -0.000988563 0.000220224 -0.005076457 -0.002435194 0.000391975 0.004513945 -0.011999403 0.000828517 0.012303950 0.003179703 -0.000670055 -0.005588359 -0.001731487 0.000402501 -0.005401872 0.007860676 -0.000558751 0.001244257 0.003128874 -0.002604715 0.003599176 0.000488350 0.000800101 -0.005392444 -0.007062540 0.002958967 0.001939769 0.017919123 -0.000101573 -0.002381572 0.000882890 -0.000830604 -0.001093790 0.000072191 0.000296531 0.000823111 0.000506836 0.000407237 0.000869639 0.000600847 0.000719608 -0.000677575 0.001074755 -0.000150710 -0.000721965 0.000842147 -0.000191922 0.000991982 -0.000968880 0.000120306 -0.000753266 -0.001124873 0.000088050 0.000535231 -0.000725992 -0.000299657 -0.000760727 -0.000978438 0.000861848 0.000059912 0.000258558 -0.000029316 0.000507380 0.000924435 -0.000084789 -0.000755943 0.000451581 -0.000248055 -0.000427194 0.018052804 0.004959319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80581261595 -2653.80581470286 -0.000002086908 -2653.80581471641 -0.000000013551 -2653.80581472399 -0.000000007578 -2653.80581472464 -0.000000000654 -2653.80581472487 -0.000000000233 -2653.80581472499 -0.000000000116 -2653.80581472496 0.000000000031 -2653.80581472 8 2.646214049008e+03 -1.145376494590e+04 3.557235273627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT113610.500S Sun Jul 25 06:47:57 2021 -1.28358185e+00 -1.26897296e-01 -1.38568193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8058147 7.258E-9 3.301E-6 -20.4687122,5.7856681,14.6830441,2.0015403,-5.952421,-3.1414179 C01 [X(C17H13Cl3N4S1)] -1.2201972 0.5715078 -1.3297734 -0.000002876 -0.000002181 -0.000001205 0.000001333 0.000002653 -0.000005575 0.000001336 -0.000001948 0.000001994 -0.000004871 -0.000000199 0.000001553 0.000001137 -0.000001107 -0.000003027 -0.000001557 0.000010539 -0.000006340 -0.000004699 0.000000051 0.000008262 0.000000230 -0.000002439 -0.000000664 0.000005591 0.000001825 0.000006687 0.000005105 0.000003713 -0.000004080 0.000007244 -0.000012253 0.000003816 -0.000003051 0.000001317 0.000000080 -0.000000672 0.000002765 -0.000004485 0.000000040 0.000000502 -0.000004552 -0.000001264 -0.000002973 0.000008275 0.000003040 0.000002652 -0.000005372 -0.000002001 0.000001507 -0.000004438 -0.000000462 -0.000001629 0.000001924 0.000000456 -0.000000632 -0.000000401 -0.000001810 -0.000001045 0.000001324 -0.000001952 0.000002302 -0.000002258 -0.000001013 -0.000001796 0.000001486 0.000002980 -0.000000658 0.000001655 -0.000002602 0.000000779 -0.000000022 0.000000258 -0.000002814 0.000010022 0.000000448 0.000000371 0.000000868 0.000000933 -0.000000636 0.000001427 -0.000001467 -0.000000570 -0.000001859 -0.000000246 0.000001884 -0.000001676 0.000001878 0.000002923 -0.000002547 -0.000000973 -0.000000530 -0.000002838 0.000001167 0.000003916 -0.000003919 -0.000001615 0.000000200 -0.000004465 -0.000000866 -0.000003412 0.000001856 0.000001790 0.000000785 0.000000846 -0.000002474 -0.000002098 0.000001124 0.000001389 0.000000815 0.000002052 0.000000120 -0.000002579 0.000004471 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization imibenconazole_trans CONF104 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF104 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CONF104/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7586 1.7673 1.7644 1.8493 1.7683 1.3608 1.4564 1.3472 1.2711 1.4035 1.3202 1.3237 1.3631 1.5305 1.09 1.0914 1.5033 1.0892 1.0899 1.3986 1.3985 1.3927 1.0849 1.3928 1.0848 1.4022 1.4006 1.3912 1.0828 1.391 1.0828 1.079 1.39 1.389 1.0835 1.3896 1.0816 1.3903 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4492 121.4739 109.6457 128.8648 122.5749 102.6799 103.0596 112.6998 107.1378 109.1252 109.2561 110.5996 107.8513 109.0422 107.3489 107.4051 111.9323 111.9789 108.9277 120.9265 112.0205 127.0528 120.6011 120.5069 118.89 120.9636 119.7702 119.266 120.9591 119.7857 119.2547 120.7252 121.3147 117.7833 118.7971 120.6361 120.5666 118.802 120.623 120.5748 110.0143 122.8549 127.1279 119.5397 118.637 121.8141 121.4312 118.6755 119.8932 119.2003 119.2116 121.5878 118.4984 120.3933 121.1083 118.9551 120.3706 120.6715 118.9027 119.6099 121.4874 114.5995 121.8563 123.5442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 179.7755 58.323 -58.6823 -4.6802 175.1648 178.9809 0.2959 121.9097 1.7056 -114.8114 -59.6809 -179.885 63.5979 -0.3518 -179.774 -178.9113 1.6665 175.5783 -4.2416 115.1555 -69.785 -0.1516 179.7471 0.2396 179.6308 -0.0504 -179.9471 133.8036 -46.363 -107.2186 72.6148 11.3491 -168.8175 88.5392 -90.9383 -152.8381 27.6844 -30.1817 150.3408 -179.6848 0.5001 -0.199 179.9859 179.7066 -0.5474 0.2203 179.9663 0.1077 -179.7471 179.9237 0.069 -0.1496 179.6731 -179.897 -0.0743 -3.8034 177.3152 -179.033 2.0856 -176.4892 3.6163 -1.2893 178.8163 -179.873 -0.0349 -0.0181 179.82 179.8936 0.0556 0.0709 -179.7672 179.708 -0.3616 -1.4009 178.5295 -0.1514 -179.5422 179.7418 0.351 179.8633 -0.1248 -0.0666 179.9454 -179.1025 0.8854 0.2865 -179.7256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00307 0.00472 0.00754 0.00844 0.01561 0.01576 0.01680 0.01713 0.01717 0.01759 0.01853 0.02003 0.02216 0.02229 0.02271 0.02314 0.02451 0.02583 0.02609 0.02631 0.02692 0.02882 0.02894 0.02970 0.02980 0.03618 0.04159 0.04851 0.05108 0.05389 0.05796 0.06220 0.07267 0.08511 0.08628 0.08869 0.10757 0.11254 0.11260 0.11542 0.11599 0.11670 0.11866 0.12189 0.12589 0.12630 0.13219 0.14954 0.15230 0.15391 0.15683 0.16359 0.17376 0.17825 0.17969 0.18396 0.18980 0.19089 0.19129 0.19434 0.19885 0.20333 0.21405 0.21734 0.23245 0.24818 0.24989 0.25178 0.25288 0.25358 0.26738 0.29337 0.31024 0.31490 0.32245 0.33869 0.34016 0.34546 0.34879 0.35465 0.35581 0.35724 0.35943 0.36028 0.36168 0.36174 0.36393 0.36876 0.37001 0.37174 0.37645 0.40267 0.41210 0.41706 0.42020 0.43966 0.44533 0.46180 0.46310 0.46329 0.46620 0.50040 0.50364 0.50632 0.50815 0.55871 0.76397 Angle between quadratic step and forces= 72.03 degrees. 1 2 0.00018984 0.00000002 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.32323 3.33976 3.33432 3.49461 3.34167 2.57156 2.75227 2.54593 2.40204 2.65231 2.49485 2.50134 2.57581 2.89225 2.05977 2.06242 2.84082 2.05837 2.05959 2.64302 2.64279 2.63173 2.05009 2.63196 2.04997 2.64975 2.64682 2.62892 2.04621 2.62865 2.04618 2.03905 2.62669 2.62478 2.04759 2.62603 2.04397 2.62726 2.04556 2.03950 1.77062 2.12012 1.91368 2.24912 2.13934 1.79210 1.79873 1.96698 1.86991 1.90459 1.90688 1.93033 1.88236 1.90315 1.87359 1.87457 1.95359 1.95440 1.90115 2.11057 1.95513 2.21749 2.10489 2.10324 2.07502 2.11121 2.09038 2.08158 2.11113 2.09065 2.08139 2.10705 2.11734 2.05571 2.07340 2.10550 2.10428 2.07349 2.10527 2.10443 1.92011 2.14422 2.21880 2.08636 2.07061 2.12606 2.11937 2.07128 2.09253 2.08044 2.08064 2.12211 2.06819 2.10126 2.11374 2.07616 2.10086 2.10612 2.07524 2.08759 2.12036 2.00014 2.12679 2.15625 3.13767 1.01793 -1.02420 -0.08168 3.05720 3.12381 0.00516 2.12773 0.02977 -2.00384 -1.04163 -3.13959 1.10999 -0.00614 -3.13765 -3.12259 0.02909 3.06442 -0.07403 2.00984 -1.21798 -0.00265 3.13718 0.00418 3.13515 -0.00088 -3.14067 2.33531 -0.80919 -1.87132 1.26737 0.19808 -2.94642 1.54530 -1.58717 -2.66753 0.48318 -0.52677 2.62394 -3.13609 0.00873 -0.00347 3.14135 3.13647 -0.00955 0.00384 3.14100 0.00188 -3.13718 3.14026 0.00120 -0.00261 3.13589 -3.13979 -0.00130 -0.06638 3.09473 -3.12472 0.03640 -3.08032 0.06312 -0.02250 3.12093 -3.13938 -0.00061 -0.00032 3.13845 3.13974 0.00097 0.00124 -3.13753 3.13650 -0.00631 -0.02445 3.11593 -0.00264 -3.13360 3.13709 0.00613 3.13921 -0.00218 -0.00116 3.14064 -3.12593 0.01545 0.00500 -3.13680 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 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0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00009 -0.00005 0.00001 0.00022 0.00024 0.00023 0.00014 0.00016 0.00016 -0.00001 0.00002 0.00006 0.00009 0.00009 0.00014 -0.00018 -0.00015 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00010 -0.00015 -0.00010 -0.00014 -0.00012 -0.00017 -0.00008 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00009 -0.00005 0.00001 0.00022 0.00024 0.00023 0.00014 0.00016 0.00016 -0.00001 0.00002 0.00006 0.00009 0.00009 0.00014 -0.00018 -0.00015 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00010 -0.00015 -0.00010 -0.00014 -0.00012 -0.00017 -0.00008 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 3.32323 3.33975 3.33432 3.49459 3.34170 2.57155 2.75225 2.54593 2.40202 2.65231 2.49485 2.50134 2.57579 2.89225 2.05978 2.06242 2.84083 2.05837 2.05959 2.64303 2.64278 2.63173 2.05009 2.63197 2.04997 2.64975 2.64682 2.62893 2.04621 2.62865 2.04618 2.03905 2.62668 2.62478 2.04759 2.62603 2.04396 2.62726 2.04556 2.03950 1.77063 2.12013 1.91368 2.24910 2.13933 1.79211 1.79873 1.96699 1.86992 1.90461 1.90685 1.93033 1.88235 1.90314 1.87361 1.87458 1.95358 1.95439 1.90115 2.11058 1.95512 2.21749 2.10488 2.10325 2.07502 2.11121 2.09038 2.08159 2.11113 2.09065 2.08139 2.10707 2.11732 2.05571 2.07340 2.10550 2.10428 2.07349 2.10527 2.10443 1.92011 2.14422 2.21880 2.08635 2.07061 2.12606 2.11938 2.07128 2.09253 2.08044 2.08064 2.12211 2.06819 2.10125 2.11374 2.07615 2.10086 2.10612 2.07524 2.08759 2.12036 2.00013 2.12679 2.15626 3.13765 1.01791 -1.02424 -0.08173 3.05711 3.12375 0.00517 2.12794 0.03001 -2.00361 -1.04149 -3.13942 1.11015 -0.00615 -3.13763 -3.12253 0.02917 3.06451 -0.07389 2.00967 -1.21813 -0.00265 3.13718 0.00419 3.13512 -0.00088 -3.14067 2.33521 -0.80933 -1.87141 1.26722 0.19796 -2.94659 1.54522 -1.58724 -2.66760 0.48313 -0.52685 2.62388 -3.13607 0.00874 -0.00346 3.14135 3.13645 -0.00957 0.00384 3.14100 0.00188 -3.13718 3.14026 0.00120 -0.00261 3.13588 -3.13980 -0.00130 -0.06632 3.09478 -3.12467 0.03643 -3.08037 0.06308 -0.02253 3.12092 -3.13938 -0.00062 -0.00032 3.13845 3.13975 0.00098 0.00125 -3.13752 3.13648 -0.00633 -0.02445 3.11592 -0.00263 -3.13359 3.13708 0.00612 3.13920 -0.00219 -0.00117 3.14063 -3.12593 0.01546 0.00500 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000872 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.265246e-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 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7586 1.7673 1.7644 1.8493 1.7683 1.3608 1.4564 1.3472 1.2711 1.4035 1.3202 1.3237 1.3631 1.5305 1.09 1.0914 1.5033 1.0892 1.0899 1.3986 1.3985 1.3927 1.0849 1.3928 1.0848 1.4022 1.4006 1.3912 1.0828 1.391 1.0828 1.079 1.39 1.389 1.0835 1.3896 1.0816 1.3903 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4492 121.4739 109.6457 128.8648 122.5749 102.6799 103.0596 112.6998 107.1378 109.1252 109.2561 110.5996 107.8513 109.0422 107.3489 107.4051 111.9323 111.9789 108.9277 120.9265 112.0205 127.0528 120.6011 120.5069 118.89 120.9636 119.7702 119.266 120.9591 119.7857 119.2547 120.7252 121.3147 117.7833 118.7971 120.6361 120.5666 118.802 120.623 120.5748 110.0143 122.8549 127.1279 119.5397 118.637 121.8141 121.4312 118.6755 119.8932 119.2003 119.2116 121.5878 118.4984 120.3933 121.1083 118.9551 120.3706 120.6715 118.9027 119.6099 121.4874 114.5995 121.8563 123.5442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 179.7755 58.323 -58.6823 -4.6802 175.1648 178.9809 0.2959 121.9097 1.7056 -114.8114 -59.6809 -179.885 63.5979 -0.3518 -179.774 -178.9113 1.6665 175.5783 -4.2416 115.1555 -69.785 -0.1516 179.7471 0.2396 179.6308 -0.0504 -179.9471 133.8036 -46.363 -107.2186 72.6148 11.3491 -168.8175 88.5392 -90.9383 -152.8381 27.6844 -30.1817 150.3408 -179.6848 0.5001 -0.199 179.9859 179.7066 -0.5474 0.2203 179.9663 0.1077 -179.7471 179.9237 0.069 -0.1496 179.6731 -179.897 -0.0743 -3.8034 177.3152 -179.033 2.0856 -176.4892 3.6163 -1.2893 178.8163 -179.873 -0.0349 -0.0181 179.82 179.8936 0.0556 0.0709 -179.7672 179.708 -0.3616 -1.4009 178.5295 -0.1514 -179.5422 179.7418 0.351 179.8633 -0.1248 -0.0666 179.9454 -179.1025 0.8854 0.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2596.5646487725 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 -0.0467474032 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.527921 0.000000 5.424983 14.765974 0.000000 4.998188 6.876934 8.493667 0.000000 4.003983 10.702015 5.980112 3.890400 0.000000 3.005136 8.919430 5.959232 2.655772 3.020593 0.000000 4.585730 11.966440 5.172627 5.101362 1.360813 3.856304 0.000000 3.901881 12.128891 5.924834 5.634690 2.188107 4.520510 2.258116 0.000000 4.540751 9.589831 6.686562 2.738429 1.456437 2.510502 2.458171 3.608300 0.000000 4.935025 6.053050 8.730494 1.849269 5.206341 2.882941 6.344198 6.749272 4.214652 0.000000 3.827290 8.540879 6.762228 1.768337 2.486785 1.271105 3.560502 4.328105 1.530510 2.800901 0.000000 6.244367 4.549764 10.227050 2.737467 6.481571 4.378292 7.681749 7.998225 5.420373 1.503297 4.145962 0.000000 7.440831 4.023201 10.975528 3.513173 7.344833 5.249331 8.472123 9.055778 6.120932 2.521250 4.956238 1.398627 0.000000 6.520728 4.023355 11.028467 3.536907 7.082064 5.205319 8.364562 8.326660 6.186354 2.519964 4.966709 1.398505 2.408726 0.000000 2.736824 10.294696 4.556875 3.986888 2.952075 1.403544 3.308545 4.141953 2.950580 4.242865 2.346639 5.745732 6.571418 6.564238 0.000000 8.661256 2.730885 12.360763 4.704238 8.588694 6.606684 9.754892 10.252410 7.363716 3.806239 6.263947 2.428971 1.392652 2.790963 7.945169 0.000000 7.878253 2.730924 12.408253 4.722363 8.363478 6.571594 9.661093 9.609300 7.418884 3.805440 6.272494 2.428916 2.790869 1.392774 7.939285 2.428489 0.000000 3.561994 10.836255 6.377575 4.334945 1.347250 3.550735 2.213516 1.323652 2.529580 5.528493 3.156717 6.732789 7.774473 7.082758 3.539421 8.953045 8.354629 0.000000 1.758580 11.066701 4.011824 4.968241 3.425751 2.438666 3.640143 3.817232 3.908098 5.089317 3.400308 6.560765 7.543645 7.172885 1.402190 8.879677 8.564401 3.550533 0.000000 4.025708 11.056400 4.021193 4.728266 3.439146 2.444419 3.351133 4.801970 3.326865 5.084486 3.102025 6.553793 7.155360 7.544957 1.400639 8.547118 8.878588 4.354709 2.399758 0.000000 8.832598 1.767323 13.002152 5.186996 9.023692 7.154004 10.274126 10.482313 7.919599 4.285727 6.808925 2.782445 2.396112 2.396156 8.527535 1.391164 1.391023 9.191549 9.311439 9.301871 0.000000 2.714341 12.423376 2.722957 6.284400 4.194428 3.719143 3.960597 4.194607 4.888271 6.428728 4.634609 7.908929 8.842497 8.546811 2.439897 10.193833 9.936384 4.331320 1.389982 2.788769 10.666374 0.000000 4.537742 12.409086 2.733176 6.093412 4.213051 3.718475 3.704340 5.125054 4.437069 6.419368 4.417681 7.897758 8.504221 8.860102 2.433112 9.896710 10.206722 5.025791 2.779238 1.388972 10.652830 2.425320 0.000000 4.003681 13.025224 1.764444 6.741877 4.521122 4.194824 3.973956 4.831430 5.088954 6.980254 5.024805 8.480165 9.249577 9.287972 2.792523 10.633792 10.667562 4.994539 2.388799 2.394137 11.259401 1.389634 1.390286 0.000000 4.473227 12.711002 5.137245 5.949260 2.093678 4.605487 1.320216 1.363057 3.494905 7.115985 4.443567 8.448893 9.372042 8.973901 3.959503 10.633672 10.281812 2.103653 3.820037 4.216196 11.027258 3.929131 4.330240 4.174086 0.000000 5.193551 10.089482 6.427415 3.356003 2.060304 2.918536 2.491178 4.217324 1.089985 4.724847 2.151945 5.937125 6.446044 6.867425 3.097103 7.713852 8.072391 3.354211 4.220979 2.986970 8.426919 5.015834 4.026093 4.914028 3.750641 0.000000 5.316728 9.242342 7.729487 2.662833 2.086602 3.360165 3.128547 4.017368 1.091387 4.413921 2.170019 5.390397 6.037159 6.057203 3.998604 7.162658 7.180001 2.876468 4.905416 4.399485 7.654223 5.919590 5.508778 6.160224 4.054920 1.763101 0.000000 4.109653 6.539405 8.366134 2.409883 5.121476 2.708283 6.264840 6.369275 4.400525 1.089243 2.927167 2.160919 3.392664 2.679814 3.977453 4.560262 4.053622 5.224790 4.550221 5.039509 4.801198 5.905410 6.288235 6.638229 6.865560 5.041250 4.713141 0.000000 5.125977 6.541574 8.307850 2.411105 5.405998 2.771784 6.387072 7.078646 4.355759 1.089890 2.931515 2.161984 2.692268 3.385280 3.984156 4.062811 4.555537 5.921720 4.966269 4.601306 4.803247 6.210635 5.912184 6.592796 7.261464 4.635511 4.722814 1.773268 0.000000 7.552295 4.874083 10.570673 3.565271 7.211443 5.072979 8.227030 9.071320 5.907482 2.725427 4.803456 2.154031 1.084863 3.394063 6.303504 2.143267 3.875723 7.815977 7.402118 6.687709 3.378433 8.630837 8.013477 8.880495 9.229520 6.052766 5.902276 3.719264 2.495187 0.000000 5.842977 4.874057 10.668739 3.607526 6.727263 4.991895 8.029071 7.726947 6.028426 2.723609 4.823282 2.154032 3.394125 1.084797 6.290530 3.875750 2.143202 6.540497 6.713347 7.412194 3.378301 8.082709 8.673982 8.951965 8.495518 6.829749 5.939536 2.473325 3.706130 4.293979 0.000000 9.584874 2.869696 13.006973 5.486271 9.338025 7.370311 10.450852 11.102601 8.042447 4.676205 7.010133 3.411460 2.156113 3.873757 8.669661 1.082806 3.407938 9.800911 9.681964 9.142636 2.154042 10.961908 10.477511 11.303420 11.401323 8.280646 7.825446 5.504281 4.763722 2.474827 4.958535 0.000000 8.302821 2.869963 13.086558 5.513915 8.968907 7.314442 10.295530 10.032667 8.131872 4.674926 7.023686 3.411300 3.873649 2.156074 8.659960 3.408003 1.082793 8.816034 9.165116 9.685654 2.153990 10.534843 10.991317 11.359412 10.814911 8.865251 7.853803 4.750591 5.496303 4.958494 2.474510 4.299714 0.000000 3.489628 10.069909 7.187768 3.936364 2.134638 3.591869 3.240404 2.154183 2.855762 5.061909 3.130101 6.134889 7.264884 6.311964 3.920253 8.363917 7.544208 1.079019 3.921521 4.944832 8.467517 4.899649 5.765525 5.725337 3.162206 3.863140 2.982984 4.687954 5.630023 7.446439 5.691581 9.267736 7.924996 0.000000 4.878925 10.669524 4.878508 4.454923 3.711852 2.662520 3.702199 5.420034 3.204115 4.896122 3.030258 6.281213 6.695281 7.400330 2.142971 8.072266 8.670825 4.819264 3.380408 1.083538 8.945593 3.872292 2.145563 3.379129 4.784817 2.608790 4.175966 5.083850 4.307130 6.106185 7.416705 8.571714 9.550717 5.365943 0.000000 2.846275 13.073418 2.868746 7.090629 4.895086 4.587337 4.642664 4.426852 5.745134 7.175417 5.497865 8.619786 9.633906 9.134313 3.416999 10.955862 10.515645 4.775276 2.150168 3.870369 11.334609 1.081620 3.407736 2.157340 4.320175 5.966713 6.726573 6.534970 7.035012 9.497386 8.572626 11.768657 11.034514 5.286650 4.953888 0.000000 5.620181 13.055712 2.878146 6.795307 4.929215 4.591614 4.255688 5.918364 5.060783 7.166368 5.177783 8.607652 9.083717 9.655389 3.412298 10.467664 10.971541 5.864464 3.861697 2.149720 11.318290 3.405497 1.082464 2.154067 4.957438 4.448333 6.083209 7.145770 6.568409 8.489628 9.548682 10.964227 11.804115 6.663640 2.476287 4.302214 0.000000 5.159382 13.779465 4.848140 6.996650 3.134750 5.511072 2.100432 2.156041 4.482029 8.125281 5.443548 9.485640 10.393162 10.028402 4.686750 11.671776 11.345728 3.145218 4.410021 4.755039 12.088490 4.182030 4.560161 4.254299 1.079257 4.588347 5.049893 7.857524 8.212586 10.211632 9.539929 12.424406 11.877721 4.175325 5.368643 4.431591 5.052270 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915599 0.0610610 0.0587608 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.66D-07 NBFU= 657 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80581472498 -2653.80581472 1 2.646214048197e+03 -1.145376495056e+04 3.557235279094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 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. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 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= 5.80D-14 1.00D-09 XBig12= 4.48D+02 7.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D+01 1.35D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.09D-01 6.49D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.58D-03 4.75D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.37D-05 2.91D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.95D-08 1.17D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.74D-11 3.90D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.42D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 545.523 -34.094 270.837 -3.311 28.945 354.170 571.894 -41.755 314.639 -2.342 37.762 439.838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62079.500S Sun Jul 25 07:52:44 2021 -1.28358171e+00 -1.26898115e-01 -1.38568326e+00 5.45522639e+02 -3.40938520e+01 2.70837294e+02 -3.31073700e+00 2.89450093e+01 3.54170174e+02 -0.0012 -0.0010 -0.0002 4.9519 5.2694 10.9780 16.4943 23.4824 24.1316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3948 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-0.000004452 -0.000000870 -0.000003412 0.000001863 0.000001792 0.000000783 0.000000849 -0.000002471 -0.000002100 0.000001128 0.000001389 0.000000815 0.000002053 0.000000124 -0.000002580 0.000004477 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF104 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5646487725 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 -0.0467474032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.527921 0.000000 5.424983 14.765974 0.000000 4.998188 6.876934 8.493667 0.000000 4.003983 10.702015 5.980112 3.890400 0.000000 3.005136 8.919430 5.959232 2.655772 3.020593 0.000000 4.585730 11.966440 5.172627 5.101362 1.360813 3.856304 0.000000 3.901881 12.128891 5.924834 5.634690 2.188107 4.520510 2.258116 0.000000 4.540751 9.589831 6.686562 2.738429 1.456437 2.510502 2.458171 3.608300 0.000000 4.935025 6.053050 8.730494 1.849269 5.206341 2.882941 6.344198 6.749272 4.214652 0.000000 3.827290 8.540879 6.762228 1.768337 2.486785 1.271105 3.560502 4.328105 1.530510 2.800901 0.000000 6.244367 4.549764 10.227050 2.737467 6.481571 4.378292 7.681749 7.998225 5.420373 1.503297 4.145962 0.000000 7.440831 4.023201 10.975528 3.513173 7.344833 5.249331 8.472123 9.055778 6.120932 2.521250 4.956238 1.398627 0.000000 6.520728 4.023355 11.028467 3.536907 7.082064 5.205319 8.364562 8.326660 6.186354 2.519964 4.966709 1.398505 2.408726 0.000000 2.736824 10.294696 4.556875 3.986888 2.952075 1.403544 3.308545 4.141953 2.950580 4.242865 2.346639 5.745732 6.571418 6.564238 0.000000 8.661256 2.730885 12.360763 4.704238 8.588694 6.606684 9.754892 10.252410 7.363716 3.806239 6.263947 2.428971 1.392652 2.790963 7.945169 0.000000 7.878253 2.730924 12.408253 4.722363 8.363478 6.571594 9.661093 9.609300 7.418884 3.805440 6.272494 2.428916 2.790869 1.392774 7.939285 2.428489 0.000000 3.561994 10.836255 6.377575 4.334945 1.347250 3.550735 2.213516 1.323652 2.529580 5.528493 3.156717 6.732789 7.774473 7.082758 3.539421 8.953045 8.354629 0.000000 1.758580 11.066701 4.011824 4.968241 3.425751 2.438666 3.640143 3.817232 3.908098 5.089317 3.400308 6.560765 7.543645 7.172885 1.402190 8.879677 8.564401 3.550533 0.000000 4.025708 11.056400 4.021193 4.728266 3.439146 2.444419 3.351133 4.801970 3.326865 5.084486 3.102025 6.553793 7.155360 7.544957 1.400639 8.547118 8.878588 4.354709 2.399758 0.000000 8.832598 1.767323 13.002152 5.186996 9.023692 7.154004 10.274126 10.482313 7.919599 4.285727 6.808925 2.782445 2.396112 2.396156 8.527535 1.391164 1.391023 9.191549 9.311439 9.301871 0.000000 2.714341 12.423376 2.722957 6.284400 4.194428 3.719143 3.960597 4.194607 4.888271 6.428728 4.634609 7.908929 8.842497 8.546811 2.439897 10.193833 9.936384 4.331320 1.389982 2.788769 10.666374 0.000000 4.537742 12.409086 2.733176 6.093412 4.213051 3.718475 3.704340 5.125054 4.437069 6.419368 4.417681 7.897758 8.504221 8.860102 2.433112 9.896710 10.206722 5.025791 2.779238 1.388972 10.652830 2.425320 0.000000 4.003681 13.025224 1.764444 6.741877 4.521122 4.194824 3.973956 4.831430 5.088954 6.980254 5.024805 8.480165 9.249577 9.287972 2.792523 10.633792 10.667562 4.994539 2.388799 2.394137 11.259401 1.389634 1.390286 0.000000 4.473227 12.711002 5.137245 5.949260 2.093678 4.605487 1.320216 1.363057 3.494905 7.115985 4.443567 8.448893 9.372042 8.973901 3.959503 10.633672 10.281812 2.103653 3.820037 4.216196 11.027258 3.929131 4.330240 4.174086 0.000000 5.193551 10.089482 6.427415 3.356003 2.060304 2.918536 2.491178 4.217324 1.089985 4.724847 2.151945 5.937125 6.446044 6.867425 3.097103 7.713852 8.072391 3.354211 4.220979 2.986970 8.426919 5.015834 4.026093 4.914028 3.750641 0.000000 5.316728 9.242342 7.729487 2.662833 2.086602 3.360165 3.128547 4.017368 1.091387 4.413921 2.170019 5.390397 6.037159 6.057203 3.998604 7.162658 7.180001 2.876468 4.905416 4.399485 7.654223 5.919590 5.508778 6.160224 4.054920 1.763101 0.000000 4.109653 6.539405 8.366134 2.409883 5.121476 2.708283 6.264840 6.369275 4.400525 1.089243 2.927167 2.160919 3.392664 2.679814 3.977453 4.560262 4.053622 5.224790 4.550221 5.039509 4.801198 5.905410 6.288235 6.638229 6.865560 5.041250 4.713141 0.000000 5.125977 6.541574 8.307850 2.411105 5.405998 2.771784 6.387072 7.078646 4.355759 1.089890 2.931515 2.161984 2.692268 3.385280 3.984156 4.062811 4.555537 5.921720 4.966269 4.601306 4.803247 6.210635 5.912184 6.592796 7.261464 4.635511 4.722814 1.773268 0.000000 7.552295 4.874083 10.570673 3.565271 7.211443 5.072979 8.227030 9.071320 5.907482 2.725427 4.803456 2.154031 1.084863 3.394063 6.303504 2.143267 3.875723 7.815977 7.402118 6.687709 3.378433 8.630837 8.013477 8.880495 9.229520 6.052766 5.902276 3.719264 2.495187 0.000000 5.842977 4.874057 10.668739 3.607526 6.727263 4.991895 8.029071 7.726947 6.028426 2.723609 4.823282 2.154032 3.394125 1.084797 6.290530 3.875750 2.143202 6.540497 6.713347 7.412194 3.378301 8.082709 8.673982 8.951965 8.495518 6.829749 5.939536 2.473325 3.706130 4.293979 0.000000 9.584874 2.869696 13.006973 5.486271 9.338025 7.370311 10.450852 11.102601 8.042447 4.676205 7.010133 3.411460 2.156113 3.873757 8.669661 1.082806 3.407938 9.800911 9.681964 9.142636 2.154042 10.961908 10.477511 11.303420 11.401323 8.280646 7.825446 5.504281 4.763722 2.474827 4.958535 0.000000 8.302821 2.869963 13.086558 5.513915 8.968907 7.314442 10.295530 10.032667 8.131872 4.674926 7.023686 3.411300 3.873649 2.156074 8.659960 3.408003 1.082793 8.816034 9.165116 9.685654 2.153990 10.534843 10.991317 11.359412 10.814911 8.865251 7.853803 4.750591 5.496303 4.958494 2.474510 4.299714 0.000000 3.489628 10.069909 7.187768 3.936364 2.134638 3.591869 3.240404 2.154183 2.855762 5.061909 3.130101 6.134889 7.264884 6.311964 3.920253 8.363917 7.544208 1.079019 3.921521 4.944832 8.467517 4.899649 5.765525 5.725337 3.162206 3.863140 2.982984 4.687954 5.630023 7.446439 5.691581 9.267736 7.924996 0.000000 4.878925 10.669524 4.878508 4.454923 3.711852 2.662520 3.702199 5.420034 3.204115 4.896122 3.030258 6.281213 6.695281 7.400330 2.142971 8.072266 8.670825 4.819264 3.380408 1.083538 8.945593 3.872292 2.145563 3.379129 4.784817 2.608790 4.175966 5.083850 4.307130 6.106185 7.416705 8.571714 9.550717 5.365943 0.000000 2.846275 13.073418 2.868746 7.090629 4.895086 4.587337 4.642664 4.426852 5.745134 7.175417 5.497865 8.619786 9.633906 9.134313 3.416999 10.955862 10.515645 4.775276 2.150168 3.870369 11.334609 1.081620 3.407736 2.157340 4.320175 5.966713 6.726573 6.534970 7.035012 9.497386 8.572626 11.768657 11.034514 5.286650 4.953888 0.000000 5.620181 13.055712 2.878146 6.795307 4.929215 4.591614 4.255688 5.918364 5.060783 7.166368 5.177783 8.607652 9.083717 9.655389 3.412298 10.467664 10.971541 5.864464 3.861697 2.149720 11.318290 3.405497 1.082464 2.154067 4.957438 4.448333 6.083209 7.145770 6.568409 8.489628 9.548682 10.964227 11.804115 6.663640 2.476287 4.302214 0.000000 5.159382 13.779465 4.848140 6.996650 3.134750 5.511072 2.100432 2.156041 4.482029 8.125281 5.443548 9.485640 10.393162 10.028402 4.686750 11.671776 11.345728 3.145218 4.410021 4.755039 12.088490 4.182030 4.560161 4.254299 1.079257 4.588347 5.049893 7.857524 8.212586 10.211632 9.539929 12.424406 11.877721 4.175325 5.368643 4.431591 5.052270 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915599 0.0610610 0.0587608 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.66D-07 NBFU= 657 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80581472461 -2653.80581472479 -0.000000000180 -2653.80581472 2 2.646214048724e+03 -1.145376495270e+04 3.557235280712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT910.100S Sun Jul 25 07:53:45 2021 GINC-CIBELES21 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF104 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8058147 RMSD=3.754e-09 Dipole=-1.2201972,0.5715077,-1.329774 Quadrupole=-20.4687155,5.7856698,14.6830457,2.0015412,-5.9524206,-3.1414189 PG=C01 [X(C17H13Cl3N4S1)] 0 1.819374988 -1.5144307225 2.1721097267 0 -8.2859513629 0.4070390643 -0.0700887555 0 6.2199183425 -2.2175758987 -0.9216335969 0 -1.4741473635 1.3247132146 -0.2924102589 0 2.2745224436 2.0657514924 0.4380343187 0 0.5994122399 -0.3345742588 -0.3079049025 0 3.5566956539 2.1229311463 -0.0142658748 0 3.5139130165 1.9996266284 2.2400747723 0 1.1425631302 2.1106057178 -0.477315753 0 -2.2835249649 -0.3379778109 -0.3051155417 0 0.2368366167 0.8827246994 -0.3571913326 0 -3.774902908 -0.1579412819 -0.2478299776 0 -4.5201109041 -0.0123040162 -1.4223990067 0 -4.4389756874 -0.1224436391 0.9824394318 0 1.938764289 -0.7303596557 -0.4472767429 0 -5.9011646159 0.1614323596 -1.3778348061 0 -5.8195415986 0.049963701 1.046720868 0 2.271485749 1.9973222115 1.7835415877 0 2.6207346499 -1.3377721863 0.6167265088 0 2.6042819744 -0.6272839879 -1.6753853143 0 -6.5332937525 0.1905142389 -0.1389221302 0 3.9292641872 -1.7881682818 0.486558555 0 3.9061909064 -1.0844687794 -1.8343144907 0 4.5576293926 -1.6527533428 -0.7454732532 0 4.260058847 2.0783240276 1.1020946601 0 1.548342096 2.160504058 -1.487721919 0 0.5747535878 3.0254890341 -0.2992551847 0 -1.9069032614 -0.8891380103 0.5555990702 0 -1.9687762206 -0.8468294612 -1.21608366 0 -4.0195085563 -0.0373925512 -2.3845294119 0 -3.8753058009 -0.2344710052 1.9024997772 0 -6.4734283735 0.269591713 -2.2906791452 0 -6.3288265454 0.0713570501 2.0020281887 0 1.3641659915 1.9400140246 2.3647202111 0 2.0837114553 -0.1779737899 -2.512750977 0 4.4416143741 -2.2320455945 1.3293948775 0 4.4068446314 -0.9894879613 -2.7893290689 0 5.3390547079 2.1014881352 1.0968368258 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF104 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5646487725 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 -0.0467474032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.527921 0.000000 5.424983 14.765974 0.000000 4.998188 6.876934 8.493667 0.000000 4.003983 10.702015 5.980112 3.890400 0.000000 3.005136 8.919430 5.959232 2.655772 3.020593 0.000000 4.585730 11.966440 5.172627 5.101362 1.360813 3.856304 0.000000 3.901881 12.128891 5.924834 5.634690 2.188107 4.520510 2.258116 0.000000 4.540751 9.589831 6.686562 2.738429 1.456437 2.510502 2.458171 3.608300 0.000000 4.935025 6.053050 8.730494 1.849269 5.206341 2.882941 6.344198 6.749272 4.214652 0.000000 3.827290 8.540879 6.762228 1.768337 2.486785 1.271105 3.560502 4.328105 1.530510 2.800901 0.000000 6.244367 4.549764 10.227050 2.737467 6.481571 4.378292 7.681749 7.998225 5.420373 1.503297 4.145962 0.000000 7.440831 4.023201 10.975528 3.513173 7.344833 5.249331 8.472123 9.055778 6.120932 2.521250 4.956238 1.398627 0.000000 6.520728 4.023355 11.028467 3.536907 7.082064 5.205319 8.364562 8.326660 6.186354 2.519964 4.966709 1.398505 2.408726 0.000000 2.736824 10.294696 4.556875 3.986888 2.952075 1.403544 3.308545 4.141953 2.950580 4.242865 2.346639 5.745732 6.571418 6.564238 0.000000 8.661256 2.730885 12.360763 4.704238 8.588694 6.606684 9.754892 10.252410 7.363716 3.806239 6.263947 2.428971 1.392652 2.790963 7.945169 0.000000 7.878253 2.730924 12.408253 4.722363 8.363478 6.571594 9.661093 9.609300 7.418884 3.805440 6.272494 2.428916 2.790869 1.392774 7.939285 2.428489 0.000000 3.561994 10.836255 6.377575 4.334945 1.347250 3.550735 2.213516 1.323652 2.529580 5.528493 3.156717 6.732789 7.774473 7.082758 3.539421 8.953045 8.354629 0.000000 1.758580 11.066701 4.011824 4.968241 3.425751 2.438666 3.640143 3.817232 3.908098 5.089317 3.400308 6.560765 7.543645 7.172885 1.402190 8.879677 8.564401 3.550533 0.000000 4.025708 11.056400 4.021193 4.728266 3.439146 2.444419 3.351133 4.801970 3.326865 5.084486 3.102025 6.553793 7.155360 7.544957 1.400639 8.547118 8.878588 4.354709 2.399758 0.000000 8.832598 1.767323 13.002152 5.186996 9.023692 7.154004 10.274126 10.482313 7.919599 4.285727 6.808925 2.782445 2.396112 2.396156 8.527535 1.391164 1.391023 9.191549 9.311439 9.301871 0.000000 2.714341 12.423376 2.722957 6.284400 4.194428 3.719143 3.960597 4.194607 4.888271 6.428728 4.634609 7.908929 8.842497 8.546811 2.439897 10.193833 9.936384 4.331320 1.389982 2.788769 10.666374 0.000000 4.537742 12.409086 2.733176 6.093412 4.213051 3.718475 3.704340 5.125054 4.437069 6.419368 4.417681 7.897758 8.504221 8.860102 2.433112 9.896710 10.206722 5.025791 2.779238 1.388972 10.652830 2.425320 0.000000 4.003681 13.025224 1.764444 6.741877 4.521122 4.194824 3.973956 4.831430 5.088954 6.980254 5.024805 8.480165 9.249577 9.287972 2.792523 10.633792 10.667562 4.994539 2.388799 2.394137 11.259401 1.389634 1.390286 0.000000 4.473227 12.711002 5.137245 5.949260 2.093678 4.605487 1.320216 1.363057 3.494905 7.115985 4.443567 8.448893 9.372042 8.973901 3.959503 10.633672 10.281812 2.103653 3.820037 4.216196 11.027258 3.929131 4.330240 4.174086 0.000000 5.193551 10.089482 6.427415 3.356003 2.060304 2.918536 2.491178 4.217324 1.089985 4.724847 2.151945 5.937125 6.446044 6.867425 3.097103 7.713852 8.072391 3.354211 4.220979 2.986970 8.426919 5.015834 4.026093 4.914028 3.750641 0.000000 5.316728 9.242342 7.729487 2.662833 2.086602 3.360165 3.128547 4.017368 1.091387 4.413921 2.170019 5.390397 6.037159 6.057203 3.998604 7.162658 7.180001 2.876468 4.905416 4.399485 7.654223 5.919590 5.508778 6.160224 4.054920 1.763101 0.000000 4.109653 6.539405 8.366134 2.409883 5.121476 2.708283 6.264840 6.369275 4.400525 1.089243 2.927167 2.160919 3.392664 2.679814 3.977453 4.560262 4.053622 5.224790 4.550221 5.039509 4.801198 5.905410 6.288235 6.638229 6.865560 5.041250 4.713141 0.000000 5.125977 6.541574 8.307850 2.411105 5.405998 2.771784 6.387072 7.078646 4.355759 1.089890 2.931515 2.161984 2.692268 3.385280 3.984156 4.062811 4.555537 5.921720 4.966269 4.601306 4.803247 6.210635 5.912184 6.592796 7.261464 4.635511 4.722814 1.773268 0.000000 7.552295 4.874083 10.570673 3.565271 7.211443 5.072979 8.227030 9.071320 5.907482 2.725427 4.803456 2.154031 1.084863 3.394063 6.303504 2.143267 3.875723 7.815977 7.402118 6.687709 3.378433 8.630837 8.013477 8.880495 9.229520 6.052766 5.902276 3.719264 2.495187 0.000000 5.842977 4.874057 10.668739 3.607526 6.727263 4.991895 8.029071 7.726947 6.028426 2.723609 4.823282 2.154032 3.394125 1.084797 6.290530 3.875750 2.143202 6.540497 6.713347 7.412194 3.378301 8.082709 8.673982 8.951965 8.495518 6.829749 5.939536 2.473325 3.706130 4.293979 0.000000 9.584874 2.869696 13.006973 5.486271 9.338025 7.370311 10.450852 11.102601 8.042447 4.676205 7.010133 3.411460 2.156113 3.873757 8.669661 1.082806 3.407938 9.800911 9.681964 9.142636 2.154042 10.961908 10.477511 11.303420 11.401323 8.280646 7.825446 5.504281 4.763722 2.474827 4.958535 0.000000 8.302821 2.869963 13.086558 5.513915 8.968907 7.314442 10.295530 10.032667 8.131872 4.674926 7.023686 3.411300 3.873649 2.156074 8.659960 3.408003 1.082793 8.816034 9.165116 9.685654 2.153990 10.534843 10.991317 11.359412 10.814911 8.865251 7.853803 4.750591 5.496303 4.958494 2.474510 4.299714 0.000000 3.489628 10.069909 7.187768 3.936364 2.134638 3.591869 3.240404 2.154183 2.855762 5.061909 3.130101 6.134889 7.264884 6.311964 3.920253 8.363917 7.544208 1.079019 3.921521 4.944832 8.467517 4.899649 5.765525 5.725337 3.162206 3.863140 2.982984 4.687954 5.630023 7.446439 5.691581 9.267736 7.924996 0.000000 4.878925 10.669524 4.878508 4.454923 3.711852 2.662520 3.702199 5.420034 3.204115 4.896122 3.030258 6.281213 6.695281 7.400330 2.142971 8.072266 8.670825 4.819264 3.380408 1.083538 8.945593 3.872292 2.145563 3.379129 4.784817 2.608790 4.175966 5.083850 4.307130 6.106185 7.416705 8.571714 9.550717 5.365943 0.000000 2.846275 13.073418 2.868746 7.090629 4.895086 4.587337 4.642664 4.426852 5.745134 7.175417 5.497865 8.619786 9.633906 9.134313 3.416999 10.955862 10.515645 4.775276 2.150168 3.870369 11.334609 1.081620 3.407736 2.157340 4.320175 5.966713 6.726573 6.534970 7.035012 9.497386 8.572626 11.768657 11.034514 5.286650 4.953888 0.000000 5.620181 13.055712 2.878146 6.795307 4.929215 4.591614 4.255688 5.918364 5.060783 7.166368 5.177783 8.607652 9.083717 9.655389 3.412298 10.467664 10.971541 5.864464 3.861697 2.149720 11.318290 3.405497 1.082464 2.154067 4.957438 4.448333 6.083209 7.145770 6.568409 8.489628 9.548682 10.964227 11.804115 6.663640 2.476287 4.302214 0.000000 5.159382 13.779465 4.848140 6.996650 3.134750 5.511072 2.100432 2.156041 4.482029 8.125281 5.443548 9.485640 10.393162 10.028402 4.686750 11.671776 11.345728 3.145218 4.410021 4.755039 12.088490 4.182030 4.560161 4.254299 1.079257 4.588347 5.049893 7.857524 8.212586 10.211632 9.539929 12.424406 11.877721 4.175325 5.368643 4.431591 5.052270 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915599 0.0610610 0.0587608 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.66D-07 NBFU= 657 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80581472461 -2653.80581472494 -0.000000000332 -2653.80581472 2 2.646214048724e+03 -1.145376495270e+04 3.557235280712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.1220 300.78 0.1773 0.000 105 106 0.67541 105 111 0.10102 -2653.65433236 2 Singlet-A 4.6053 269.22 0.0274 0.000 102 106 -0.25578 105 107 0.30251 105 108 0.55623 3 Singlet-A 4.8869 253.71 0.0146 0.000 103 107 -0.14239 104 106 -0.20439 104 109 -0.10792 105 107 0.56214 105 108 -0.29016 4 Singlet-A 4.9349 251.24 0.3365 0.000 101 107 0.12073 103 106 -0.25926 104 106 0.50020 104 109 0.12932 105 107 0.17238 105 108 -0.10700 105 109 -0.14661 105 110 0.23950 5 Singlet-A 4.9806 248.93 0.1276 0.000 101 107 0.16440 103 106 0.47429 104 106 0.21844 104 109 0.18757 105 107 0.16213 105 110 -0.29523 6 Singlet-A 5.1015 243.04 0.0081 0.000 104 106 0.29214 104 109 -0.12101 105 109 0.51047 105 110 -0.26114 105 111 -0.11505 7 Singlet-A 5.1534 240.59 0.1593 0.000 102 106 -0.12515 103 106 0.32676 104 106 0.10959 105 109 0.23132 105 110 0.43597 105 111 0.27006 8 Singlet-A 5.1964 238.60 0.0032 0.000 105 110 0.15400 105 111 -0.25855 105 112 0.60392 105 113 -0.10673 9 Singlet-A 5.2346 236.85 0.0090 0.000 101 107 0.17692 102 106 0.10495 103 107 0.24860 103 108 -0.10939 104 106 -0.20598 104 109 0.37213 105 109 0.36211 105 110 0.13636 10 Singlet-A 5.2691 235.30 0.0634 0.000 102 106 0.60756 102 110 -0.10241 103 107 -0.11519 105 108 0.20869 105 110 0.10524 PT28166S Sun Jul 25 08:23:13 2021 GINC-CIBELES21 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF104 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8058147 RMSD=3.738e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.819374988 -1.5144307225 2.1721097267 0 -8.2859513629 0.4070390643 -0.0700887555 0 6.2199183425 -2.2175758987 -0.9216335969 0 -1.4741473635 1.3247132146 -0.2924102589 0 2.2745224436 2.0657514924 0.4380343187 0 0.5994122399 -0.3345742588 -0.3079049025 0 3.5566956539 2.1229311463 -0.0142658748 0 3.5139130165 1.9996266284 2.2400747723 0 1.1425631302 2.1106057178 -0.477315753 0 -2.2835249649 -0.3379778109 -0.3051155417 0 0.2368366167 0.8827246994 -0.3571913326 0 -3.774902908 -0.1579412819 -0.2478299776 0 -4.5201109041 -0.0123040162 -1.4223990067 0 -4.4389756874 -0.1224436391 0.9824394318 0 1.938764289 -0.7303596557 -0.4472767429 0 -5.9011646159 0.1614323596 -1.3778348061 0 -5.8195415986 0.049963701 1.046720868 0 2.271485749 1.9973222115 1.7835415877 0 2.6207346499 -1.3377721863 0.6167265088 0 2.6042819744 -0.6272839879 -1.6753853143 0 -6.5332937525 0.1905142389 -0.1389221302 0 3.9292641872 -1.7881682818 0.486558555 0 3.9061909064 -1.0844687794 -1.8343144907 0 4.5576293926 -1.6527533428 -0.7454732532 0 4.260058847 2.0783240276 1.1020946601 0 1.548342096 2.160504058 -1.487721919 0 0.5747535878 3.0254890341 -0.2992551847 0 -1.9069032614 -0.8891380103 0.5555990702 0 -1.9687762206 -0.8468294612 -1.21608366 0 -4.0195085563 -0.0373925512 -2.3845294119 0 -3.8753058009 -0.2344710052 1.9024997772 0 -6.4734283735 0.269591713 -2.2906791452 0 -6.3288265454 0.0713570501 2.0020281887 0 1.3641659915 1.9400140246 2.3647202111 0 2.0837114553 -0.1779737899 -2.512750977 0 4.4416143741 -2.2320455945 1.3293948775 0 4.4068446314 -0.9894879613 -2.7893290689 0 5.3390547079 2.1014881352 1.0968368258 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF104 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2596.5646487725 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 -0.0467474032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.527921 0.000000 5.424983 14.765974 0.000000 4.998188 6.876934 8.493667 0.000000 4.003983 10.702015 5.980112 3.890400 0.000000 3.005136 8.919430 5.959232 2.655772 3.020593 0.000000 4.585730 11.966440 5.172627 5.101362 1.360813 3.856304 0.000000 3.901881 12.128891 5.924834 5.634690 2.188107 4.520510 2.258116 0.000000 4.540751 9.589831 6.686562 2.738429 1.456437 2.510502 2.458171 3.608300 0.000000 4.935025 6.053050 8.730494 1.849269 5.206341 2.882941 6.344198 6.749272 4.214652 0.000000 3.827290 8.540879 6.762228 1.768337 2.486785 1.271105 3.560502 4.328105 1.530510 2.800901 0.000000 6.244367 4.549764 10.227050 2.737467 6.481571 4.378292 7.681749 7.998225 5.420373 1.503297 4.145962 0.000000 7.440831 4.023201 10.975528 3.513173 7.344833 5.249331 8.472123 9.055778 6.120932 2.521250 4.956238 1.398627 0.000000 6.520728 4.023355 11.028467 3.536907 7.082064 5.205319 8.364562 8.326660 6.186354 2.519964 4.966709 1.398505 2.408726 0.000000 2.736824 10.294696 4.556875 3.986888 2.952075 1.403544 3.308545 4.141953 2.950580 4.242865 2.346639 5.745732 6.571418 6.564238 0.000000 8.661256 2.730885 12.360763 4.704238 8.588694 6.606684 9.754892 10.252410 7.363716 3.806239 6.263947 2.428971 1.392652 2.790963 7.945169 0.000000 7.878253 2.730924 12.408253 4.722363 8.363478 6.571594 9.661093 9.609300 7.418884 3.805440 6.272494 2.428916 2.790869 1.392774 7.939285 2.428489 0.000000 3.561994 10.836255 6.377575 4.334945 1.347250 3.550735 2.213516 1.323652 2.529580 5.528493 3.156717 6.732789 7.774473 7.082758 3.539421 8.953045 8.354629 0.000000 1.758580 11.066701 4.011824 4.968241 3.425751 2.438666 3.640143 3.817232 3.908098 5.089317 3.400308 6.560765 7.543645 7.172885 1.402190 8.879677 8.564401 3.550533 0.000000 4.025708 11.056400 4.021193 4.728266 3.439146 2.444419 3.351133 4.801970 3.326865 5.084486 3.102025 6.553793 7.155360 7.544957 1.400639 8.547118 8.878588 4.354709 2.399758 0.000000 8.832598 1.767323 13.002152 5.186996 9.023692 7.154004 10.274126 10.482313 7.919599 4.285727 6.808925 2.782445 2.396112 2.396156 8.527535 1.391164 1.391023 9.191549 9.311439 9.301871 0.000000 2.714341 12.423376 2.722957 6.284400 4.194428 3.719143 3.960597 4.194607 4.888271 6.428728 4.634609 7.908929 8.842497 8.546811 2.439897 10.193833 9.936384 4.331320 1.389982 2.788769 10.666374 0.000000 4.537742 12.409086 2.733176 6.093412 4.213051 3.718475 3.704340 5.125054 4.437069 6.419368 4.417681 7.897758 8.504221 8.860102 2.433112 9.896710 10.206722 5.025791 2.779238 1.388972 10.652830 2.425320 0.000000 4.003681 13.025224 1.764444 6.741877 4.521122 4.194824 3.973956 4.831430 5.088954 6.980254 5.024805 8.480165 9.249577 9.287972 2.792523 10.633792 10.667562 4.994539 2.388799 2.394137 11.259401 1.389634 1.390286 0.000000 4.473227 12.711002 5.137245 5.949260 2.093678 4.605487 1.320216 1.363057 3.494905 7.115985 4.443567 8.448893 9.372042 8.973901 3.959503 10.633672 10.281812 2.103653 3.820037 4.216196 11.027258 3.929131 4.330240 4.174086 0.000000 5.193551 10.089482 6.427415 3.356003 2.060304 2.918536 2.491178 4.217324 1.089985 4.724847 2.151945 5.937125 6.446044 6.867425 3.097103 7.713852 8.072391 3.354211 4.220979 2.986970 8.426919 5.015834 4.026093 4.914028 3.750641 0.000000 5.316728 9.242342 7.729487 2.662833 2.086602 3.360165 3.128547 4.017368 1.091387 4.413921 2.170019 5.390397 6.037159 6.057203 3.998604 7.162658 7.180001 2.876468 4.905416 4.399485 7.654223 5.919590 5.508778 6.160224 4.054920 1.763101 0.000000 4.109653 6.539405 8.366134 2.409883 5.121476 2.708283 6.264840 6.369275 4.400525 1.089243 2.927167 2.160919 3.392664 2.679814 3.977453 4.560262 4.053622 5.224790 4.550221 5.039509 4.801198 5.905410 6.288235 6.638229 6.865560 5.041250 4.713141 0.000000 5.125977 6.541574 8.307850 2.411105 5.405998 2.771784 6.387072 7.078646 4.355759 1.089890 2.931515 2.161984 2.692268 3.385280 3.984156 4.062811 4.555537 5.921720 4.966269 4.601306 4.803247 6.210635 5.912184 6.592796 7.261464 4.635511 4.722814 1.773268 0.000000 7.552295 4.874083 10.570673 3.565271 7.211443 5.072979 8.227030 9.071320 5.907482 2.725427 4.803456 2.154031 1.084863 3.394063 6.303504 2.143267 3.875723 7.815977 7.402118 6.687709 3.378433 8.630837 8.013477 8.880495 9.229520 6.052766 5.902276 3.719264 2.495187 0.000000 5.842977 4.874057 10.668739 3.607526 6.727263 4.991895 8.029071 7.726947 6.028426 2.723609 4.823282 2.154032 3.394125 1.084797 6.290530 3.875750 2.143202 6.540497 6.713347 7.412194 3.378301 8.082709 8.673982 8.951965 8.495518 6.829749 5.939536 2.473325 3.706130 4.293979 0.000000 9.584874 2.869696 13.006973 5.486271 9.338025 7.370311 10.450852 11.102601 8.042447 4.676205 7.010133 3.411460 2.156113 3.873757 8.669661 1.082806 3.407938 9.800911 9.681964 9.142636 2.154042 10.961908 10.477511 11.303420 11.401323 8.280646 7.825446 5.504281 4.763722 2.474827 4.958535 0.000000 8.302821 2.869963 13.086558 5.513915 8.968907 7.314442 10.295530 10.032667 8.131872 4.674926 7.023686 3.411300 3.873649 2.156074 8.659960 3.408003 1.082793 8.816034 9.165116 9.685654 2.153990 10.534843 10.991317 11.359412 10.814911 8.865251 7.853803 4.750591 5.496303 4.958494 2.474510 4.299714 0.000000 3.489628 10.069909 7.187768 3.936364 2.134638 3.591869 3.240404 2.154183 2.855762 5.061909 3.130101 6.134889 7.264884 6.311964 3.920253 8.363917 7.544208 1.079019 3.921521 4.944832 8.467517 4.899649 5.765525 5.725337 3.162206 3.863140 2.982984 4.687954 5.630023 7.446439 5.691581 9.267736 7.924996 0.000000 4.878925 10.669524 4.878508 4.454923 3.711852 2.662520 3.702199 5.420034 3.204115 4.896122 3.030258 6.281213 6.695281 7.400330 2.142971 8.072266 8.670825 4.819264 3.380408 1.083538 8.945593 3.872292 2.145563 3.379129 4.784817 2.608790 4.175966 5.083850 4.307130 6.106185 7.416705 8.571714 9.550717 5.365943 0.000000 2.846275 13.073418 2.868746 7.090629 4.895086 4.587337 4.642664 4.426852 5.745134 7.175417 5.497865 8.619786 9.633906 9.134313 3.416999 10.955862 10.515645 4.775276 2.150168 3.870369 11.334609 1.081620 3.407736 2.157340 4.320175 5.966713 6.726573 6.534970 7.035012 9.497386 8.572626 11.768657 11.034514 5.286650 4.953888 0.000000 5.620181 13.055712 2.878146 6.795307 4.929215 4.591614 4.255688 5.918364 5.060783 7.166368 5.177783 8.607652 9.083717 9.655389 3.412298 10.467664 10.971541 5.864464 3.861697 2.149720 11.318290 3.405497 1.082464 2.154067 4.957438 4.448333 6.083209 7.145770 6.568409 8.489628 9.548682 10.964227 11.804115 6.663640 2.476287 4.302214 0.000000 5.159382 13.779465 4.848140 6.996650 3.134750 5.511072 2.100432 2.156041 4.482029 8.125281 5.443548 9.485640 10.393162 10.028402 4.686750 11.671776 11.345728 3.145218 4.410021 4.755039 12.088490 4.182030 4.560161 4.254299 1.079257 4.588347 5.049893 7.857524 8.212586 10.211632 9.539929 12.424406 11.877721 4.175325 5.368643 4.431591 5.052270 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915599 0.0610610 0.0587608 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= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 9.37D-07 NBFU= 1120 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= 1205 1203 1203 1204 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80972651170 -2653.88845316250 -0.078726650801 -2653.88828145340 0.000171709095 -2653.88899269173 -0.000711238326 -2653.88905662655 -0.000063934822 -2653.88906179322 -0.000005166668 -2653.88906270783 -0.000000914612 -2653.88906273704 -0.000000029214 -2653.88906274884 -0.000000011794 -2653.88906274914 -0.000000000301 -2653.88906274911 0.000000000032 -2653.88906274887 0.000000000232 -2653.88906275 12 2.645841037178e+03 -1.145395541251e+04 3.557715504045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT23791S Sun Jul 25 08:48:05 2021 GINC-CIBELES21 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF104 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8890627 RMSD=7.076e-09 Dipole=-1.2402478,0.5574705,-1.3126652 Quadrupole=-20.6654129,6.130773,14.5346399,2.1374507,-5.8012812,-3.0484707 PG=C01 [X(C17H13Cl3N4S1)] 0 1.819374988 -1.5144307225 2.1721097267 0 -8.2859513629 0.4070390643 -0.0700887555 0 6.2199183425 -2.2175758987 -0.9216335969 0 -1.4741473635 1.3247132146 -0.2924102589 0 2.2745224436 2.0657514924 0.4380343187 0 0.5994122399 -0.3345742588 -0.3079049025 0 3.5566956539 2.1229311463 -0.0142658748 0 3.5139130165 1.9996266284 2.2400747723 0 1.1425631302 2.1106057178 -0.477315753 0 -2.2835249649 -0.3379778109 -0.3051155417 0 0.2368366167 0.8827246994 -0.3571913326 0 -3.774902908 -0.1579412819 -0.2478299776 0 -4.5201109041 -0.0123040162 -1.4223990067 0 -4.4389756874 -0.1224436391 0.9824394318 0 1.938764289 -0.7303596557 -0.4472767429 0 -5.9011646159 0.1614323596 -1.3778348061 0 -5.8195415986 0.049963701 1.046720868 0 2.271485749 1.9973222115 1.7835415877 0 2.6207346499 -1.3377721863 0.6167265088 0 2.6042819744 -0.6272839879 -1.6753853143 0 -6.5332937525 0.1905142389 -0.1389221302 0 3.9292641872 -1.7881682818 0.486558555 0 3.9061909064 -1.0844687794 -1.8343144907 0 4.5576293926 -1.6527533428 -0.7454732532 0 4.260058847 2.0783240276 1.1020946601 0 1.548342096 2.160504058 -1.487721919 0 0.5747535878 3.0254890341 -0.2992551847 0 -1.9069032614 -0.8891380103 0.5555990702 0 -1.9687762206 -0.8468294612 -1.21608366 0 -4.0195085563 -0.0373925512 -2.3845294119 0 -3.8753058009 -0.2344710052 1.9024997772 0 -6.4734283735 0.269591713 -2.2906791452 0 -6.3288265454 0.0713570501 2.0020281887 0 1.3641659915 1.9400140246 2.3647202111 0 2.0837114553 -0.1779737899 -2.512750977 0 4.4416143741 -2.2320455945 1.3293948775 0 4.4068446314 -0.9894879613 -2.7893290689 0 5.3390547079 2.1014881352 1.0968368258