Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization difenoconazole_RS CONF9 octanol EM64L-G16RevC.01 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557134/Gau-25914.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557134/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF9/ #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 difenoconazole_RS CONF9 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7334 1.7321 1.3878 1.4232 1.4002 1.4214 1.3626 1.3654 1.3346 1.4406 1.3353 1.3071 1.3112 1.348 1.5316 1.527 1.5371 1.5076 1.0965 1.0904 1.0876 1.0924 1.0929 1.3933 1.3914 1.0912 1.0905 1.0905 1.3847 1.3838 1.081 1.3873 1.0821 1.3838 1.0821 1.0786 1.0791 1.3869 1.3894 1.3856 1.0823 1.3858 1.0826 1.3856 1.0814 1.386 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.6867 107.6219 120.4113 121.1265 109.903 128.6906 102.5933 102.5204 105.4477 108.1394 113.0114 108.562 110.3122 111.1232 102.7056 109.6598 109.5664 114.8531 110.1656 109.6314 111.3853 109.5225 107.6751 109.4167 110.6559 108.1118 104.4885 108.4152 111.2349 112.5826 111.7465 108.3231 123.2971 119.6362 116.8868 111.4106 111.1718 109.9241 108.6042 108.131 107.4667 121.7111 116.197 122.087 122.3218 119.5117 118.1517 119.1753 119.8028 121.0207 119.1264 120.462 120.4112 121.9049 117.6686 120.3798 110.0248 123.1183 126.854 114.9546 121.779 123.2648 116.9135 122.5957 120.4306 119.9404 120.1006 119.9583 119.6165 121.3654 119.0179 119.5047 119.6918 120.8015 119.7493 119.471 120.7785 119.63 119.6174 120.7525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -37.7351 -153.7157 82.8386 28.7792 151.3311 -88.2973 30.7462 146.4373 -91.5806 -12.2198 -132.4895 108.5076 41.1302 -141.3485 -145.252 37.562 -174.9574 -0.5321 95.1345 -143.6915 -26.3586 -78.1451 43.0288 160.3618 0.675 -179.9059 174.5591 -6.0218 0.2327 -179.3251 -0.4881 -179.8801 0.1548 179.7052 -173.7552 65.009 -54.013 72.311 -48.9248 -167.9468 -49.1751 -170.4109 70.5671 48.2433 -136.7872 166.0041 -19.0264 -73.5389 101.4306 -9.8574 107.5841 -130.2437 -128.8379 -11.3964 110.7759 106.7916 -135.7669 -13.5946 -59.6399 61.6486 -179.4857 55.3762 176.6647 -64.4696 -179.9721 -58.6835 60.1822 -3.4553 175.7073 -178.5533 0.6093 -174.664 3.9086 0.6224 179.195 177.5346 -2.0805 -1.6715 178.7134 -0.7579 179.0094 -179.349 0.4183 178.9719 1.5165 -1.4178 -178.8731 -177.8992 -0.3383 2.3334 179.8943 -177.1955 2.5013 0.055 179.7519 177.6753 -2.1587 0.5854 -179.2486 -0.6719 179.8437 179.6308 0.1464 -0.6024 179.7967 179.2355 -0.3654 -179.4661 0.6562 0.0124 -179.8652 -179.8943 -0.0166 -0.2987 179.5789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2783.0694100758 44 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= 712 RedAO= T EigKep= 1.14D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.26D-07 NBFU= 709 Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00114 0.00255 0.00570 0.00601 0.00914 0.01314 0.01501 0.01665 0.01825 0.02162 0.02249 0.02255 0.02260 0.02269 0.02270 0.02274 0.02275 0.02276 0.02277 0.02281 0.02289 0.02299 0.02306 0.02410 0.02571 0.02640 0.02661 0.03245 0.04058 0.04432 0.04974 0.05134 0.05312 0.05614 0.05770 0.05858 0.05937 0.06257 0.06712 0.08097 0.09309 0.09403 0.10911 0.11326 0.12193 0.12958 0.15009 0.15636 0.15853 0.15946 0.15964 0.15985 0.16003 0.16006 0.16017 0.16021 0.16028 0.16049 0.16144 0.17935 0.19521 0.21055 0.21940 0.21945 0.22435 0.22984 0.23358 0.23594 0.23721 0.24000 0.24256 0.24669 0.24960 0.25094 0.26183 0.26793 0.27856 0.28550 0.30210 0.31380 0.31560 0.31811 0.32587 0.34119 0.34523 0.34620 0.34729 0.34757 0.34800 0.34912 0.35409 0.35695 0.35712 0.35744 0.35774 0.35815 0.35839 0.35945 0.36136 0.36173 0.37938 0.38754 0.39618 0.40285 0.41817 0.43449 0.43859 0.44264 0.45056 0.45942 0.47252 0.47562 0.47812 0.48058 0.48117 0.48268 0.49022 0.50785 0.51615 0.52276 0.53106 0.54338 0.58781 0.62015 0.63571 -2.14141922e-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 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34288 3.33979 2.66429 2.73325 2.69659 2.72860 2.60721 2.62345 2.57173 2.74570 2.54320 2.49593 2.50417 2.57402 2.90705 2.90376 2.89736 2.85481 2.07117 2.05866 2.05395 2.06622 2.06382 2.64675 2.64396 2.06615 2.06464 2.06685 2.62726 2.62430 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.62748 2.63353 2.63309 2.04710 2.62986 2.04694 2.62808 2.04594 2.63088 2.04584 1.84623 1.89019 2.09203 2.11916 1.91172 2.24868 1.79338 1.79693 1.84204 1.87305 1.96938 1.88265 1.92154 1.96878 1.77774 1.91235 1.89152 2.01772 1.92213 1.93319 1.95302 1.90553 1.88527 1.88256 1.92720 1.91001 1.82259 1.88933 1.91425 1.95296 1.96446 1.91660 2.16006 2.08407 2.03778 1.92917 1.92989 1.91508 1.90267 1.89701 1.88924 2.13017 2.01924 2.13376 2.13491 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-0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.34288 3.33978 2.66427 2.73325 2.69657 2.72858 2.60722 2.62347 2.57173 2.74571 2.54321 2.49593 2.50417 2.57403 2.90709 2.90378 2.89736 2.85481 2.07117 2.05866 2.05395 2.06622 2.06382 2.64675 2.64396 2.06615 2.06464 2.06686 2.62726 2.62430 2.04363 2.63152 2.04365 2.62699 2.04673 2.03801 2.03979 2.62747 2.63353 2.63309 2.04710 2.62985 2.04694 2.62808 2.04595 2.63089 2.04584 1.84626 1.89021 2.09199 2.11916 1.91171 2.24868 1.79338 1.79692 1.84205 1.87304 1.96938 1.88266 1.92152 1.96879 1.77773 1.91235 1.89153 2.01773 1.92213 1.93318 1.95304 1.90551 1.88528 1.88254 1.92722 1.91001 1.82259 1.88936 1.91424 1.95297 1.96445 1.91659 2.16006 2.08407 2.03778 1.92919 1.92988 1.91508 1.90267 1.89701 1.88924 2.13016 2.01925 2.13376 2.13491 2.06608 2.08207 2.07704 2.10022 2.10589 2.07890 2.11552 2.08874 2.13309 2.04509 2.10383 1.92258 2.14215 2.21846 2.00014 2.12705 2.15598 2.04863 2.11921 2.11355 2.08789 2.08724 2.10805 2.08470 2.09886 2.09962 2.07819 2.09934 2.10563 2.08089 2.09793 2.10434 2.08212 2.07999 2.12107 -0.64181 -2.64640 1.45728 0.63512 2.78031 -1.39160 0.37202 2.36997 -1.75819 0.02433 -2.05893 2.13335 0.58663 -2.60678 -2.33726 0.86800 -3.06619 -0.00836 1.64455 -2.55596 -0.48040 -1.39565 0.68703 2.76259 0.00956 -3.13308 3.05936 -0.08328 0.00467 -3.13046 -0.00621 3.13649 0.00081 3.13582 -3.10220 1.08482 -1.00154 1.20368 -0.89248 -2.97884 -0.92234 -3.01850 1.17832 0.92229 -2.27534 2.97518 -0.22245 -1.20407 1.88148 -0.39519 1.64455 -2.47045 -2.46681 -0.42707 1.74112 1.60910 -2.63434 -0.46616 -1.00939 1.09917 -3.10130 0.98625 3.09481 -1.10565 -3.09526 -0.98670 1.09602 -0.04246 3.09328 -3.12937 0.00636 -3.08559 0.03899 0.00383 3.12840 3.11837 -0.01509 -0.01772 3.13201 -0.00233 3.13143 -3.12676 0.00701 3.10710 0.01903 -0.04265 -3.13072 -3.10002 -0.00933 0.04927 3.13997 -3.08130 0.05949 -0.00316 3.13763 3.08682 -0.05927 0.01125 -3.13484 -0.00645 3.14155 3.13595 0.00077 -0.00954 3.13989 3.13655 0.00279 -3.13323 0.00812 0.00194 -3.13990 3.14128 -0.00007 -0.00818 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001383 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.347219e-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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.427 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5383 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0934 1.0926 1.0937 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3904 1.3936 1.3934 1.0833 1.3917 1.0832 1.3907 1.0827 1.3922 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7815 108.2999 119.8645 121.419 109.5333 128.8397 102.7532 102.9563 105.5409 107.318 112.8369 107.8679 110.0959 112.8031 101.8569 109.5698 108.3762 115.6068 110.1298 110.7634 111.8996 109.1788 108.0181 107.8628 110.4206 109.4357 104.4266 108.2509 109.6783 111.8966 112.5551 109.8132 123.7624 119.4084 116.7562 110.5335 110.5745 109.7259 109.0152 108.6906 108.2455 122.0498 115.6937 122.2556 122.3211 118.3778 119.294 119.0055 120.3339 120.659 119.1121 121.2106 119.6758 122.2165 117.1754 120.5408 110.1553 122.736 127.1086 114.5992 121.8709 123.5288 117.3753 121.4247 121.0972 119.628 119.5898 120.7822 119.4445 120.2565 120.2985 119.0713 120.2835 120.6441 119.2261 120.2023 120.57 119.2964 119.1748 121.5287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -36.778 -151.6316 83.492 36.3912 159.3014 -79.7311 21.3217 135.7956 -100.731 1.3887 -117.972 122.2276 33.6251 -149.3455 -133.942 49.706 -175.676 -0.4777 94.2271 -146.4427 -27.5214 -79.9598 39.3704 158.2916 0.5466 -179.513 175.2846 -4.7751 0.2666 -179.3623 -0.3551 179.7078 0.0468 179.6687 -177.7456 62.1517 -57.3882 68.964 -51.1386 -170.6785 -52.8488 -172.9515 67.5086 52.8375 -130.3747 170.4594 -12.7528 -68.9943 107.7935 -22.6408 94.2258 -141.5451 -141.3363 -24.4698 99.7593 92.1962 -150.9372 -26.7081 -57.8326 62.9793 -177.6893 56.5098 177.3218 -63.3469 -177.3442 -56.5322 62.7991 -2.4332 177.2331 -179.2995 0.3668 -176.7912 2.2338 0.2183 179.2433 178.669 -0.8645 -1.0172 179.4493 -0.1343 179.4174 -179.1507 0.401 178.0227 1.0911 -2.4454 -179.377 -177.6156 -0.5336 2.8256 179.9077 -176.5465 3.4075 -0.1818 179.7722 176.8619 -3.3943 0.6453 -179.611 -0.3695 179.9982 179.677 0.0447 -0.5464 179.9024 179.7099 0.1587 -179.5199 0.4657 0.111 -179.9033 179.9812 -0.0045 -0.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0537047651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.235323 0.000000 2.953380 10.806562 0.000000 4.506964 11.246827 2.218500 0.000000 5.054561 5.855719 6.423831 6.288349 0.000000 4.243294 9.760074 3.640129 2.956673 5.999370 0.000000 4.120742 8.560965 4.431882 4.033862 5.360241 1.334636 0.000000 6.112210 9.936368 5.609372 4.288598 6.314914 2.168302 2.238825 0.000000 3.150086 10.230209 1.387831 1.400174 5.686516 2.455580 3.295611 4.280783 0.000000 3.947148 11.548600 1.423223 2.340149 6.701435 4.680723 5.535950 6.409332 2.255205 0.000000 3.467358 10.237015 2.365425 2.381478 6.349284 1.440559 2.417475 3.570481 1.531557 3.564113 0.000000 4.913801 11.955151 2.313097 1.421439 6.756103 4.336809 5.352028 5.677608 2.277283 1.537067 3.548883 0.000000 2.735846 8.918600 2.432052 2.403500 4.163092 2.850842 3.124106 4.302912 1.527050 3.014116 2.522540 3.092829 0.000000 4.869003 12.788253 2.396295 3.536821 8.114611 5.836935 6.770712 7.649531 3.538199 1.507616 4.568278 2.565809 4.468901 0.000000 1.733377 7.864797 3.006789 3.710170 3.652136 3.616576 3.458189 5.123427 2.570847 3.725534 3.246849 4.237471 1.393305 5.035135 0.000000 3.997416 8.887782 3.598655 2.735012 3.615145 3.274691 3.459108 4.013247 2.523692 3.829484 3.441603 3.420167 1.391358 5.336048 2.372877 0.000000 2.653530 6.693804 4.352109 4.825059 2.403964 4.539690 4.062626 5.633233 3.846573 4.895493 4.476119 5.312829 2.430734 6.224363 1.384712 2.758947 0.000000 4.493569 7.876631 4.789874 4.114308 2.349999 4.254346 4.044826 4.612496 3.814567 4.986553 4.613144 4.687097 2.430973 6.484204 2.762332 1.383794 2.404377 0.000000 3.954477 6.699119 5.086385 4.978719 1.362554 4.793339 4.308147 5.389018 4.325207 5.428305 5.030152 5.495509 2.801497 6.864473 2.390562 2.386177 1.387260 1.383787 0.000000 5.493738 10.497826 4.515110 3.174173 6.520399 1.335304 2.185790 1.311249 3.246452 5.312115 2.502632 4.586020 3.654912 6.462027 4.646855 3.629696 5.444027 4.579027 5.398774 0.000000 5.336426 8.713443 5.492458 4.641898 5.574420 2.061664 1.307097 1.347995 4.224246 6.455412 3.445550 6.011308 3.963420 7.743478 4.438895 3.858603 4.808566 4.249499 4.702795 2.074327 0.000000 5.352551 4.492359 7.213733 7.287020 1.365432 6.557504 5.689559 6.849440 6.514911 7.667361 6.961241 7.851380 5.024847 9.041776 4.251196 4.690582 2.907133 3.523186 2.367386 7.178309 5.903757 0.000000 6.332894 3.987984 8.322335 8.504556 2.345697 7.926063 7.061710 8.222596 7.736306 8.679687 8.263406 8.944243 6.232417 9.996438 5.377736 5.903102 3.994301 4.687248 3.535042 8.557020 7.278481 1.386908 0.000000 5.188387 3.990216 7.237553 7.352822 2.416367 6.071126 5.006903 6.302973 6.465797 7.926818 6.602087 8.119001 5.098103 9.295274 4.283298 4.929991 3.128398 3.967346 2.903572 6.742741 5.191558 1.389400 2.409553 0.000000 7.062914 2.700567 9.323538 9.624365 3.621557 8.752084 7.754964 9.012002 8.758700 9.799725 9.129114 10.136193 7.297149 11.084731 6.331812 7.075308 4.981995 5.907366 4.715732 9.431959 7.954456 2.400361 1.385623 2.782196 0.000000 6.047842 2.700789 8.362650 8.619943 3.666001 7.113026 5.942212 7.304122 7.654514 9.133233 7.653000 9.411726 6.350796 10.449644 5.425710 6.284017 4.311465 5.352970 4.259417 7.822601 6.103532 2.398761 2.776767 1.385828 2.409318 0.000000 6.925785 1.732116 9.330993 9.665954 4.123820 8.387113 7.262514 8.600771 8.712657 9.993073 8.849655 10.335662 7.337785 11.281023 6.341302 7.228068 5.101204 6.174697 4.995955 9.099896 7.437213 2.760248 2.393904 2.397464 1.385561 1.386032 0.000000 3.757779 11.003434 2.067133 2.987944 6.072606 5.180495 5.840242 6.831676 2.746719 1.096468 4.184030 2.174123 2.937260 2.141470 3.406230 3.657176 4.376022 4.591342 4.891306 5.864361 6.752655 7.062233 7.964112 7.475737 9.114631 8.684465 9.427035 0.000000 4.316128 11.291881 2.657383 2.549519 7.400018 2.076992 3.236961 3.964929 2.155190 3.737850 1.090358 3.615442 3.456883 4.462186 4.263366 4.300410 5.534542 5.556218 6.071390 2.746668 4.105870 8.045153 9.347853 7.680995 10.219378 8.715947 9.926968 4.572356 0.000000 2.843020 9.758920 2.589897 3.318701 6.397147 2.051727 2.512468 4.189876 2.168834 3.973555 1.087636 4.317585 2.859901 4.862831 3.102529 3.990164 4.318969 4.994704 5.120948 3.314111 3.745109 6.829573 8.090027 6.357937 8.839040 7.280752 8.470340 4.485749 1.763283 0.000000 5.816328 13.013650 2.990369 2.048178 7.820338 4.898860 6.048913 6.151925 3.085724 2.201289 4.091303 1.092450 4.113030 2.625410 5.272373 4.408787 6.388207 5.694557 6.563707 4.986057 6.650651 8.923451 10.027609 9.160999 11.220799 10.449534 11.401793 3.002467 3.867052 4.909363 0.000000 5.359781 11.860807 3.140741 2.083343 6.379165 4.907443 5.797338 5.981276 2.950338 2.191313 4.330961 1.092922 3.285438 3.243609 4.418602 3.233774 5.269763 4.324037 5.228546 5.043093 6.329563 7.580453 8.599084 8.012680 9.862522 9.352157 10.189619 2.332612 4.544229 5.105375 1.771617 0.000000 5.371540 13.411490 2.671934 3.578049 8.818594 5.747232 6.805720 7.546510 3.714465 2.159821 4.456191 2.807103 4.919371 1.091234 5.602214 5.795888 6.881234 7.049737 7.517504 6.287207 7.749473 9.725630 10.758687 9.864900 11.822667 11.008723 11.926634 3.060991 4.092636 4.805201 2.522375 3.681148 0.000000 4.593774 12.616314 2.683621 4.330497 8.282586 6.287381 7.094402 8.237470 4.013407 2.156336 4.938970 3.507278 4.816371 1.090540 5.092716 5.842451 6.252877 6.896058 7.068696 7.079243 8.175873 9.099525 9.984311 9.332304 10.998779 10.402150 11.179757 2.482180 4.905620 4.998696 3.692649 4.145011 1.771829 0.000000 5.733553 13.427391 3.340053 4.096151 8.520959 6.674898 7.625337 8.350247 4.336094 2.140716 5.492111 2.853194 5.127473 1.090520 5.742331 5.803627 6.821513 6.887567 7.336120 7.182875 8.523125 9.534734 10.421030 9.918951 11.570695 11.113891 11.877985 2.473151 5.388102 5.870605 2.753073 3.240456 1.766541 1.758529 0.000000 4.873568 9.814386 3.863658 2.355852 4.468236 3.324885 3.788027 3.755000 2.707801 3.918473 3.591997 3.084948 2.141580 5.371732 3.360070 1.081036 3.839784 2.120166 3.356386 3.301652 3.971590 5.597165 6.799793 5.832180 7.994484 7.188445 8.153902 3.927331 4.247527 4.373984 3.923159 2.817068 5.712316 6.051415 5.749762 0.000000 2.757874 5.980795 5.030452 5.792225 2.675039 5.352699 4.742706 6.489561 4.709184 5.621190 5.229668 6.223187 3.403175 6.832827 2.139624 3.840921 1.082148 3.390234 2.154725 6.347174 5.532671 2.720865 3.580693 2.894993 4.385230 3.835594 4.479744 5.040175 6.282367 4.880659 7.292765 6.212355 7.527185 6.703802 7.447585 4.921830 0.000000 5.575350 8.142606 5.703473 4.720606 2.579156 4.913067 4.707379 4.834419 4.667520 5.773415 5.438554 5.261696 3.407039 7.263098 3.844351 2.145691 3.386748 1.082071 2.145152 4.977676 4.633733 3.792776 4.844123 4.345023 6.089262 5.701516 6.441927 5.383335 6.318169 5.919665 6.194810 4.747071 7.811417 7.759209 7.569034 2.442503 4.288433 0.000000 6.080656 11.515755 4.566324 2.929186 7.257932 2.126063 3.212093 2.139907 3.407618 5.179664 2.835728 4.248336 4.107566 6.201189 5.266249 4.052359 6.166349 5.141945 6.098725 1.078573 3.132435 8.031835 9.393792 7.700714 10.338854 8.828256 10.078823 5.856489 2.722510 3.803918 4.430399 4.743229 5.908026 6.934154 6.844817 3.486959 7.117835 5.475646 0.000000 5.866565 8.042977 6.407665 5.638065 5.490707 3.101743 2.087725 2.139458 5.162464 7.374219 4.430976 6.973962 4.689958 8.698289 4.955059 4.480629 5.057074 4.563177 4.849013 3.116000 1.079096 5.620134 6.947353 4.761507 7.489643 5.524553 6.866223 7.577649 5.137241 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8.013048 5.901255 6.817751 5.635166 10.489173 9.031066 3.378619 2.138634 3.863569 1.081386 3.392102 2.150269 9.888236 11.236474 9.846778 12.097196 10.688106 12.665460 11.759420 12.320644 8.925341 5.255229 6.948609 11.381346 8.559255 2.461739 4.946003 0.000000 6.271487 2.854333 8.619133 8.896552 4.546876 7.065533 5.808864 7.202546 7.886225 9.521027 7.672935 9.797768 6.709574 10.811344 5.810604 6.737846 4.873440 5.947408 4.947001 7.783548 5.935216 3.376918 3.858236 2.136549 3.391958 1.081482 2.150533 9.175437 8.694817 7.229445 10.798999 9.838857 11.286386 10.752385 11.550155 7.607860 4.426855 6.335567 8.831052 5.264531 4.940528 2.443064 4.290166 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148720 0.0842266 0.0772373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.416410 0.000000 3.991105 6.752451 5.108510 4.998514 1.379676 4.981329 4.520007 5.726213 4.348020 5.431913 5.118168 5.670748 2.813297 6.805481 2.397831 2.395727 1.392537 1.390142 0.000000 5.530871 10.925694 4.553763 3.174797 6.828565 1.345804 2.210878 1.325148 3.294790 5.335035 2.524863 4.582651 3.799382 6.544349 4.764084 3.899676 5.625009 4.895695 5.665626 0.000000 5.379136 9.226262 5.580210 4.647812 5.944188 2.095259 1.320787 1.362115 4.283636 6.533693 3.491403 6.083257 4.109312 7.857458 4.570392 4.127523 5.020348 4.604086 5.018896 2.102562 0.000000 5.359827 4.523838 7.262038 7.348067 1.388269 6.826901 5.995020 7.308235 6.576112 7.689652 7.108357 8.050384 5.066842 8.975915 4.261327 4.751225 2.896598 3.586381 2.395476 7.539008 6.343898 0.000000 6.207295 4.026486 8.235576 8.487767 2.373950 8.145644 7.336087 8.695902 7.698924 8.567841 8.320743 9.051691 6.186921 9.756639 5.286114 5.905841 3.897753 4.715924 3.517861 8.895615 7.726988 1.390403 0.000000 5.312190 4.025962 7.434840 7.506104 2.426281 6.423999 5.384598 6.774010 6.642820 8.089682 6.870416 8.402154 5.238094 9.402905 4.397261 5.063519 3.201667 4.074793 2.975885 7.151233 5.659071 1.393605 2.424240 0.000000 6.920935 2.731853 9.256442 9.630221 3.654172 8.999149 8.057139 9.516556 8.741732 9.709172 9.210887 10.255514 7.268467 10.860727 6.246267 7.103161 4.890920 5.959960 4.713956 9.798598 8.434363 2.406288 1.393371 2.799084 0.000000 6.120594 2.731408 8.543518 8.770797 3.686152 7.469079 6.324076 7.794213 7.819902 9.282703 7.916677 9.680719 6.472772 10.536467 5.505892 6.414737 4.348622 5.462992 4.319688 8.241158 6.586023 2.405332 2.795963 1.391661 2.428427 0.000000 6.865142 1.767343 9.376806 9.737796 4.142990 8.684317 7.600561 9.102635 8.776994 10.013736 9.014005 10.520124 7.373009 11.200846 6.321604 7.301508 5.057624 6.251691 5.016234 9.492065 7.920991 2.756507 2.399732 2.401440 1.390719 1.392201 0.000000 4.000894 10.969940 2.071898 2.877204 5.959845 5.131452 5.836308 6.796954 2.674242 1.096017 4.136120 2.169942 2.848324 2.158107 3.452757 3.427038 4.385150 4.370740 4.775739 5.806159 6.750313 6.975905 7.753232 7.527382 8.933101 8.731076 9.354518 0.000000 4.282573 11.501911 2.614772 2.547581 7.501448 2.082759 3.278852 3.982756 2.140422 3.692174 1.089398 3.490013 3.476798 4.497683 4.268147 4.376188 5.570102 5.650057 6.144715 2.745581 4.147088 8.186580 9.392294 7.956752 10.294087 8.995061 10.098311 4.480738 0.000000 2.769660 9.927946 2.614227 3.340705 6.490274 2.066260 2.555572 4.224589 2.171323 4.011393 1.086903 4.313425 2.873298 4.931237 3.091878 4.057833 4.341922 5.079681 5.185200 3.333771 3.794687 6.950861 8.107966 6.620776 8.880370 7.537450 8.609000 4.482855 1.776553 0.000000 5.884553 13.166367 2.872968 2.066221 8.012311 4.752952 5.966695 6.071412 3.037432 2.190128 3.907986 1.093397 4.195737 2.664123 5.369702 4.537297 6.528327 5.855017 6.726739 4.854203 6.593298 9.105077 10.127497 9.399466 11.316027 10.662901 11.540823 3.047502 3.555228 4.728215 0.000000 5.743785 12.274801 3.211909 2.083185 6.763175 4.997640 5.976184 6.100444 3.079826 2.197286 4.387790 1.092128 3.587305 3.182019 4.792217 3.495518 5.678390 4.624954 5.601935 5.101946 6.515395 7.979621 8.925648 8.469438 10.201153 9.799185 10.575558 2.376474 4.461863 5.199164 1.788232 0.000000 5.435454 13.385928 2.660438 3.757271 8.802684 5.845226 6.922509 7.682078 3.798702 2.153222 4.532968 2.816946 4.962883 1.093361 5.633686 5.818338 6.888619 7.045534 7.507890 6.407704 7.886677 9.707840 10.566619 10.016288 11.639069 11.133839 11.882511 3.066918 4.147800 4.857193 2.511972 3.610631 0.000000 4.691293 12.429193 2.701325 4.409812 8.082351 6.362266 7.187752 8.329961 4.042955 2.153132 5.011264 3.510430 4.752431 1.092560 5.048419 5.696104 6.146468 6.700670 6.892104 7.161611 8.278162 8.900259 9.580893 9.339085 10.612320 10.386422 10.966882 2.480601 4.977188 5.080727 3.715947 4.097156 1.779761 0.000000 5.921489 13.374941 3.363212 4.168617 8.448991 6.727881 7.712596 8.421689 4.383603 2.143323 5.539297 2.856368 5.144356 1.093732 5.808344 5.728247 6.847060 6.784154 7.281481 7.235200 8.616916 9.470057 10.188601 10.017007 11.354085 11.193425 11.799285 2.508248 5.393762 5.930452 2.863857 3.128348 1.777111 1.771497 0.000000 4.911986 9.964852 3.818000 2.306761 4.498941 3.510717 3.965023 4.083029 2.695933 3.793149 3.680844 3.124427 2.136662 5.278118 3.364423 1.081441 3.854868 2.137221 3.374185 3.594270 4.236330 5.679091 6.834747 5.980230 8.058976 7.343784 8.261236 3.612943 4.321765 4.437081 4.025928 2.936978 5.726101 5.883658 5.620246 0.000000 2.783041 5.882382 5.100197 5.841504 2.690359 5.448629 4.848544 6.682112 4.739657 5.731257 5.265442 6.439061 3.418896 6.858904 2.149680 3.854883 1.081454 3.398685 2.155125 6.497853 5.708804 2.659815 3.425322 2.911069 4.219277 3.804455 4.359149 5.123730 6.307136 4.890308 7.437000 6.646113 7.537720 6.627128 7.512018 4.936300 0.000000 5.622414 8.286376 5.696933 4.720989 2.573019 5.171513 4.980151 5.305787 4.693841 5.692100 5.573074 5.383934 3.424280 7.152359 3.856274 2.158799 3.393977 1.083082 2.143926 5.353473 5.046263 3.859731 4.909796 4.429584 6.182143 5.806375 6.540900 5.115222 6.442111 6.028128 6.379800 5.005559 7.805819 7.534211 7.425368 2.479164 4.288947 0.000000 6.116832 11.918631 4.580676 2.938610 7.542923 2.131673 3.237055 2.154896 3.452656 5.174012 2.850336 4.203225 4.243461 6.270214 5.374567 4.306500 6.332434 5.435422 6.343536 1.078467 3.160553 8.365716 9.699582 8.085477 10.672514 9.224064 10.443160 5.771703 2.705974 3.813078 4.267091 4.719490 6.027934 7.009289 6.877963 3.777526 7.257207 5.832679 0.000000 5.917105 8.653657 6.505342 5.640875 5.913893 3.136323 2.101222 2.155162 5.222110 7.464068 4.478537 7.062673 4.833901 8.816282 5.095179 4.743959 5.290862 4.937063 5.198562 3.144586 1.079411 6.134177 7.500245 5.284300 8.082766 6.077373 7.448178 7.589877 5.182416 4.645979 7.624339 7.433740 8.894871 9.186982 9.574009 4.944081 5.861168 5.279896 4.174245 0.000000 6.555247 4.890310 8.350647 8.603330 2.580898 8.622660 7.945246 9.234068 7.903076 8.506265 8.699371 9.012201 6.390762 9.640034 5.571501 6.034377 4.221012 4.827451 3.741873 9.345871 8.365031 2.143407 1.083280 3.399438 2.158689 3.879106 3.389523 7.602305 9.742011 8.551575 10.102662 8.785441 10.522373 9.458470 9.966837 6.916794 3.843838 4.938807 10.069555 8.228479 0.000000 4.981915 4.883323 6.905365 6.811796 2.675550 5.485452 4.393029 5.725191 5.983386 7.644245 6.068829 7.832216 4.666802 9.007174 3.988438 4.492513 3.024292 3.664414 2.801442 6.160495 4.592123 2.153294 3.403417 1.083193 3.882242 2.151987 3.387732 7.200535 7.140960 5.873074 8.781343 7.957926 9.533088 9.030391 9.664792 5.347986 3.010937 4.068445 7.124506 4.201731 4.288496 0.000000 7.729659 2.872842 10.084883 10.539611 4.524349 10.028833 9.112073 10.586140 9.652011 10.473538 10.180354 11.082841 8.179215 11.561616 7.132112 8.018848 5.782870 6.861519 5.623652 10.844404 9.512047 3.390332 2.152933 3.881741 1.082667 3.408600 2.154339 9.645092 11.256768 9.830745 12.152924 10.993349 12.383442 11.257638 12.011182 8.971607 5.063312 7.046683 11.701054 9.165207 2.493738 4.964903 0.000000 6.428593 2.870150 8.905427 9.117766 4.570992 7.483160 6.238998 7.699777 8.135328 9.768736 8.027656 10.129318 6.898015 11.021726 5.958613 6.917645 4.960123 6.086614 5.033780 8.238990 6.429062 3.389795 3.878560 2.150490 3.407807 1.082613 2.154851 9.315516 9.077889 7.593535 11.061057 10.328441 11.535804 10.882756 11.745186 7.811052 4.447292 6.456538 9.269258 5.807036 4.961715 2.482753 4.300624 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999197 0.0818965 0.0746923 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= 721 719 719 721 721 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.6550949287 44 44 44 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 -0.0524590845 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 739 A 712 A 712 1142 739 105 105 2747.4786762581 44 44 44 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 -0.0527023017 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 739 A 712 A 712 1142 739 105 105 2751.2844471029 44 44 44 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 -0.0527965271 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 739 A 712 A 712 1142 739 105 105 2748.1367275173 44 44 44 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 -0.0526583165 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 739 A 712 A 712 1142 739 105 105 2749.0716754206 44 44 44 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 -0.0526627710 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 739 A 712 A 712 1142 739 105 105 2748.0891193078 44 44 44 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 -0.0525807585 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 739 A 712 A 712 1142 739 105 105 2746.5734537116 44 44 44 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 -0.0524736739 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 739 A 712 A 712 1142 739 105 105 2745.5385793614 44 44 44 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 -0.0524400117 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 739 A 712 A 712 1142 739 105 105 2743.5433313252 44 44 44 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 -0.0523127738 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 739 A 712 A 712 1142 739 105 105 2743.6851062767 44 44 44 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 -0.0523121910 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 739 A 712 A 712 1142 739 105 105 2745.4935209572 44 44 44 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 -0.0523929083 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 739 A 712 A 712 1142 739 105 105 2743.9020075787 44 44 44 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 -0.0523025009 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 739 A 712 A 712 1142 739 105 105 2743.9749440086 44 44 44 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 -0.0522824608 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 739 A 712 A 712 1142 739 105 105 2743.5008286213 44 44 44 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 -0.0522167094 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 739 A 712 A 712 1142 739 105 105 2744.0377128141 44 44 44 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 -0.0522511109 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 739 A 712 A 712 1142 739 105 105 2745.3449514423 44 44 44 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 -0.0523551701 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 739 A 712 A 712 1142 739 105 105 2744.1645383887 44 44 44 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 -0.0522691347 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 739 A 712 A 712 1142 739 105 105 2744.3867010389 44 44 44 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 -0.0522815942 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 739 A 712 A 712 1142 739 105 105 2743.8436774080 44 44 44 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 -0.0522327161 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 739 A 712 A 712 1142 739 105 105 2744.0517641118 44 44 44 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 -0.0522461387 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 739 A 712 A 712 1142 739 105 105 2744.1597051203 44 44 44 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 -0.0522603147 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 739 A 712 A 712 1142 739 105 105 2744.2509367060 44 44 44 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 -0.0522678038 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 739 A 712 A 712 1142 739 105 105 2744.5391769225 44 44 44 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 -0.0522795636 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 739 A 712 A 712 1142 739 105 105 2744.6031332162 44 44 44 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 -0.0522797864 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 739 A 712 A 712 1142 739 105 105 2744.6237771448 44 44 44 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 -0.0522753992 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 739 A 712 A 712 1142 739 105 105 2744.7312100070 44 44 44 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 -0.0522788562 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 739 A 712 A 712 1142 739 105 105 2744.8428514394 44 44 44 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 -0.0522849502 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 739 A 712 A 712 1142 739 105 105 2744.9303393330 44 44 44 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 -0.0522921652 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 739 A 712 A 712 1142 739 105 105 2744.9421159902 44 44 44 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 -0.0522949729 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 739 A 712 A 712 1142 739 105 105 2744.9538786618 44 44 44 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 -0.0522969341 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 739 A 712 A 712 1142 739 105 105 2744.9518143540 44 44 44 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 -0.0522967851 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 739 A 712 A 712 1142 739 105 105 2744.9566927799 44 44 44 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 -0.0522960234 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37960504485 -2044.62967868589 -0.250073641037 -2044.93404015179 -0.304361465897 -2044.95478627793 -0.020746126143 -2044.96836796601 -0.013581688080 -2044.96887163674 -0.000503670732 -2044.96894481665 -0.000073179905 -2044.96894831208 -0.000003495431 -2044.96894862624 -0.000000314163 -2044.96894868777 -0.000000061531 -2044.96894869154 -0.000000003771 -2044.96894869238 -0.000000000835 -2044.96894869214 0.000000000241 -2044.96894869222 -0.000000000081 -2044.96894869220 0.000000000018 -2044.96894869 15 2.039029711087e+03 -1.037504979784e+04 3.508039840060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.92119231e+00 -1.55333261e+00 8.17845846e-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 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 0.000875412 0.001773336 -0.015927294 -0.012899356 -0.003395751 -0.007930192 0.004294371 0.001117736 -0.014932110 0.005142149 -0.011258607 0.010897479 -0.000789479 0.005629745 0.011527114 0.012393790 0.004455402 -0.003480722 -0.013730950 0.004132558 -0.012489544 -0.002709654 -0.009017108 0.011433115 -0.010674386 -0.006354299 -0.002233037 0.004716802 0.010279490 0.003700787 0.005086936 -0.000639471 -0.007392666 0.006956699 0.008988643 0.006074922 -0.000365583 0.001137928 0.001033741 0.003113601 0.002501541 -0.002019302 -0.001918359 0.000055857 0.006077974 0.002247192 -0.001329634 0.005450063 -0.002911391 0.002637605 -0.003218641 0.000815172 -0.000242461 0.004643479 0.006152900 -0.002178201 -0.002343884 0.015974734 0.000243970 0.005674414 -0.016716474 -0.008955191 0.003448571 -0.006420571 -0.000959938 -0.005050568 -0.001077987 0.003910188 0.002552775 0.002962871 -0.004686158 -0.000284549 -0.003356675 0.004047576 0.000713877 0.000695351 -0.004345068 -0.002213416 0.006553189 0.001551667 0.004068639 -0.001570035 -0.001310214 -0.000293007 0.000623547 0.001612610 0.001777279 -0.000630495 0.001677491 0.000433572 0.000144645 -0.001150067 -0.000954683 -0.001817875 -0.000486704 0.000586697 0.000177267 -0.002258805 0.000096356 -0.001502092 0.000133494 -0.001584056 0.000552664 0.001480834 0.002022494 0.001930141 -0.000386319 -0.001057518 -0.000842637 -0.000453826 0.000899190 -0.001595268 0.000261730 0.000332289 0.000147637 0.000861706 -0.000484709 -0.000531509 -0.000062830 -0.000021401 0.001474266 0.000426070 0.000774159 0.001207520 0.001117719 0.000855050 -0.001308428 0.000290103 -0.000422478 -0.000869651 -0.000854345 -0.000740261 0.016716474 0.005251910 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97465637467 -2044.97466177144 -0.000005396768 -2044.97466176427 0.000000007167 -2044.97466182806 -0.000000063791 -2044.97466182958 -0.000000001519 -2044.97466182990 -0.000000000322 -2044.97466183027 -0.000000000369 -2044.97466182977 0.000000000500 -2044.97466183024 -0.000000000462 -2044.97466183 9 2.038184546823e+03 -1.029837868476e+04 3.470319111982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT400768S Tue Jul 20 06:48:23 2021 -1.77888315e+00 -1.83509934e+00 8.30028696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9746618 3.787E-9 2.895E-6 11.0124493,-3.9808902,-7.0315591,6.3905188,-0.4317495,8.3086893 C01 [X(C19H17Cl2N3O3)] 1.8774024 1.8230512 0.6105795 0.000000887 -0.000002998 0.000000411 0.000001354 -0.000001774 0.000002531 -0.000002919 -0.000004242 0.000006806 -0.000004740 0.000011403 -0.000004374 -0.000000088 -0.000000921 0.000005304 0.000003895 0.000000476 0.000000510 -0.000002836 -0.000000264 0.000002621 0.000002908 -0.000001421 0.000003294 0.000014474 0.000007482 0.000001190 -0.000001500 -0.000002151 0.000001847 -0.000001996 -0.000004041 -0.000006022 -0.000002502 -0.000008888 -0.000008590 -0.000004519 0.000000182 -0.000000580 -0.000000491 -0.000000347 -0.000001777 -0.000003730 0.000003790 -0.000000065 0.000002445 0.000000292 0.000000771 0.000002065 -0.000002069 0.000000170 -0.000001328 0.000000062 -0.000000348 0.000003890 0.000000073 -0.000001357 -0.000001920 -0.000000500 0.000000445 0.000000358 0.000000865 -0.000001652 -0.000005116 0.000002831 -0.000002372 0.000001732 -0.000001338 -0.000000129 -0.000002107 -0.000002198 0.000000862 0.000001432 -0.000000688 0.000001648 0.000002039 -0.000000974 0.000002343 -0.000004691 -0.000001782 -0.000001778 0.000000251 0.000001888 -0.000002150 -0.000000085 0.000000172 0.000001428 -0.000000088 -0.000000914 -0.000001743 -0.000000473 0.000003176 0.000002247 0.000001175 0.000001823 -0.000000463 0.000000243 0.000000845 -0.000002375 -0.000000598 -0.000000605 -0.000001703 -0.000000461 0.000001222 -0.000002409 0.000000686 0.000001126 -0.000000147 -0.000000508 -0.000000623 0.000000186 0.000000891 0.000001275 0.000000239 0.000000398 0.000001069 0.000001169 0.000000854 0.000000221 0.000001700 -0.000000246 0.000000076 -0.000000399 0.000001406 -0.000000242 0.000000654 -0.000001250 -0.000000898 0.000000063 0.000000808 -0.000000470 0.000001996 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization difenoconazole_RS CONF9 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.427 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5383 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0934 1.0926 1.0937 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3904 1.3936 1.3934 1.0833 1.3917 1.0832 1.3907 1.0827 1.3922 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -36.778 -151.6316 83.492 36.3912 159.3014 -79.7311 21.3217 135.7956 -100.731 1.3887 -117.972 122.2276 33.6251 -149.3455 -133.942 49.706 -175.676 -0.4777 94.2271 -146.4427 -27.5214 -79.9598 39.3704 158.2916 0.5466 -179.513 175.2846 -4.7751 0.2666 -179.3623 -0.3551 179.7078 0.0468 179.6687 -177.7456 62.1517 -57.3882 68.964 -51.1386 -170.6785 -52.8488 -172.9515 67.5086 52.8375 -130.3747 170.4594 -12.7528 -68.9943 107.7935 -22.6408 94.2258 -141.5451 -141.3363 -24.4698 99.7593 92.1962 -150.9372 -26.7081 -57.8326 62.9793 -177.6893 56.5098 177.3218 -63.3469 -177.3442 -56.5322 62.7991 -2.4332 177.2331 -179.2995 0.3668 -176.7912 2.2338 0.2183 179.2433 178.669 -0.8645 -1.0172 179.4493 -0.1343 179.4174 -179.1507 0.401 178.0227 1.0911 -2.4454 -179.377 -177.6156 -0.5336 2.8256 179.9077 -176.5465 3.4075 -0.1818 179.7722 176.8619 -3.3943 0.6453 -179.611 -0.3695 179.9982 179.677 0.0447 -0.5464 179.9024 179.7099 0.1587 -179.5199 0.4657 0.111 -179.9033 179.9812 -0.0045 -0.4693 179.545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00122 0.00276 0.00290 0.00510 0.00780 0.00815 0.01032 0.01153 0.01503 0.01660 0.01740 0.01764 0.01802 0.01832 0.02099 0.02130 0.02330 0.02346 0.02457 0.02511 0.02646 0.02718 0.02751 0.02918 0.02982 0.03088 0.03603 0.03639 0.03671 0.04242 0.04303 0.04452 0.04592 0.04851 0.04886 0.05320 0.05782 0.05860 0.07123 0.07319 0.08077 0.08541 0.09325 0.10076 0.10824 0.10837 0.10876 0.11037 0.11285 0.11635 0.11670 0.11712 0.11726 0.12143 0.12154 0.12361 0.12474 0.14434 0.14880 0.15159 0.15380 0.16162 0.17422 0.17465 0.17555 0.18164 0.19308 0.19567 0.19725 0.21145 0.21239 0.21342 0.22187 0.22512 0.23229 0.23594 0.24069 0.24637 0.24821 0.25084 0.25459 0.27772 0.28215 0.28661 0.29605 0.30873 0.31072 0.31605 0.32780 0.32987 0.33449 0.33506 0.33598 0.33622 0.34291 0.34495 0.34719 0.35265 0.35862 0.35936 0.36039 0.36141 0.36213 0.36235 0.36434 0.36528 0.36905 0.37298 0.37845 0.38408 0.40348 0.40881 0.41577 0.43159 0.44433 0.45212 0.45934 0.46557 0.46755 0.48580 0.49858 0.50952 0.51964 0.53276 0.55602 Angle between quadratic step and forces= 75.51 degrees. 1 2 0.00025230 0.00000004 0.00000002 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 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34288 3.33979 2.66429 2.73325 2.69659 2.72860 2.60721 2.62345 2.57173 2.74570 2.54320 2.49593 2.50417 2.57402 2.90705 2.90376 2.89736 2.85481 2.07117 2.05866 2.05395 2.06622 2.06382 2.64675 2.64396 2.06615 2.06464 2.06685 2.62726 2.62430 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.62748 2.63353 2.63309 2.04710 2.62986 2.04694 2.62808 2.04594 2.63088 2.04584 1.84623 1.89019 2.09203 2.11916 1.91172 2.24868 1.79338 1.79693 1.84204 1.87305 1.96938 1.88265 1.92154 1.96878 1.77774 1.91235 1.89152 2.01772 1.92213 1.93319 1.95302 1.90553 1.88527 1.88256 1.92720 1.91001 1.82259 1.88933 1.91425 1.95296 1.96446 1.91660 2.16006 2.08407 2.03778 1.92917 1.92989 1.91508 1.90267 1.89701 1.88924 2.13017 2.01924 2.13376 2.13491 2.06608 2.08207 2.07704 2.10022 2.10590 2.07890 2.11552 2.08874 2.13308 2.04510 2.10383 1.92257 2.14215 2.21846 2.00013 2.12705 2.15599 2.04859 2.11926 2.11355 2.08790 2.08724 2.10805 2.08470 2.09887 2.09960 2.07819 2.09934 2.10564 2.08089 2.09793 2.10434 2.08212 2.07999 2.12108 -0.64190 -2.64647 1.45721 0.63515 2.78033 -1.39157 0.37213 2.37008 -1.75809 0.02424 -2.05900 2.13327 0.58687 -2.60657 -2.33773 0.86753 -3.06612 -0.00834 1.64457 -2.55591 -0.48034 -1.39556 0.68714 2.76271 0.00954 -3.13309 3.05929 -0.08334 0.00465 -3.13046 -0.00620 3.13649 0.00082 3.13581 -3.10225 1.08475 -1.00161 1.20365 -0.89254 -2.97890 -0.92239 -3.01857 1.17825 0.92219 -2.27547 2.97508 -0.22258 -1.20418 1.88135 -0.39516 1.64455 -2.47043 -2.46678 -0.42708 1.74113 1.60913 -2.63435 -0.46615 -1.00937 1.09920 -3.10126 0.98628 3.09485 -1.10561 -3.09524 -0.98667 1.09605 -0.04247 3.09330 -3.12937 0.00640 -3.08559 0.03899 0.00381 3.12839 3.11836 -0.01509 -0.01775 3.13198 -0.00234 3.13143 -3.12677 0.00700 3.10708 0.01904 -0.04268 -3.13072 -3.09998 -0.00931 0.04932 3.13998 -3.08132 0.05947 -0.00317 3.13762 3.08682 -0.05924 0.01126 -3.13480 -0.00645 3.14156 3.13596 0.00078 -0.00954 3.13989 3.13653 0.00277 -3.13321 0.00813 0.00194 -3.13991 3.14126 -0.00008 -0.00819 3.13365 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00013 0.00011 0.00010 -0.00004 -0.00004 -0.00006 -0.00016 -0.00017 -0.00016 0.00013 0.00009 0.00012 -0.00020 -0.00017 0.00041 0.00041 -0.00008 -0.00001 -0.00003 -0.00006 -0.00006 -0.00011 -0.00014 -0.00015 0.00001 0.00001 0.00008 0.00009 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00008 0.00011 0.00012 0.00006 0.00009 0.00010 0.00008 0.00011 0.00012 0.00009 0.00013 0.00009 0.00013 0.00010 0.00014 -0.00005 0.00000 -0.00004 -0.00004 0.00001 -0.00003 -0.00004 0.00001 -0.00003 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00013 0.00011 0.00010 -0.00004 -0.00004 -0.00006 -0.00016 -0.00017 -0.00016 0.00013 0.00009 0.00012 -0.00020 -0.00017 0.00041 0.00041 -0.00008 -0.00001 -0.00003 -0.00006 -0.00006 -0.00011 -0.00014 -0.00015 0.00001 0.00001 0.00008 0.00009 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00008 0.00011 0.00012 0.00006 0.00009 0.00010 0.00008 0.00011 0.00012 0.00009 0.00013 0.00009 0.00013 0.00010 0.00014 -0.00005 0.00000 -0.00004 -0.00004 0.00001 -0.00003 -0.00004 0.00001 -0.00003 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 3.34288 3.33978 2.66426 2.73324 2.69656 2.72856 2.60722 2.62347 2.57173 2.74570 2.54320 2.49592 2.50417 2.57403 2.90709 2.90378 2.89735 2.85481 2.07117 2.05866 2.05395 2.06622 2.06383 2.64675 2.64396 2.06615 2.06464 2.06685 2.62726 2.62430 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.62747 2.63353 2.63310 2.04710 2.62985 2.04694 2.62808 2.04595 2.63089 2.04584 1.84626 1.89021 2.09199 2.11916 1.91171 2.24869 1.79338 1.79692 1.84205 1.87303 1.96938 1.88267 1.92150 1.96880 1.77773 1.91234 1.89153 2.01773 1.92214 1.93317 1.95304 1.90551 1.88528 1.88253 1.92721 1.91002 1.82259 1.88937 1.91424 1.95298 1.96445 1.91657 2.16007 2.08407 2.03778 1.92919 1.92988 1.91508 1.90267 1.89701 1.88924 2.13015 2.01925 2.13377 2.13490 2.06608 2.08207 2.07704 2.10022 2.10590 2.07890 2.11552 2.08874 2.13309 2.04509 2.10383 1.92258 2.14215 2.21846 2.00014 2.12705 2.15598 2.04863 2.11921 2.11355 2.08789 2.08724 2.10805 2.08470 2.09886 2.09962 2.07819 2.09935 2.10563 2.08089 2.09793 2.10435 2.08212 2.07999 2.12107 -0.64177 -2.64636 1.45731 0.63510 2.78029 -1.39163 0.37197 2.36991 -1.75825 0.02437 -2.05891 2.13339 0.58667 -2.60674 -2.33731 0.86794 -3.06620 -0.00834 1.64455 -2.55596 -0.48040 -1.39567 0.68700 2.76256 0.00955 -3.13308 3.05938 -0.08325 0.00466 -3.13046 -0.00620 3.13649 0.00081 3.13581 -3.10216 1.08486 -1.00150 1.20371 -0.89245 -2.97880 -0.92230 -3.01846 1.17837 0.92228 -2.27534 2.97517 -0.22245 -1.20408 1.88149 -0.39520 1.64455 -2.47047 -2.46682 -0.42706 1.74110 1.60909 -2.63434 -0.46617 -1.00942 1.09914 -3.10133 0.98622 3.09478 -1.10569 -3.09529 -0.98673 1.09599 -0.04243 3.09331 -3.12936 0.00637 -3.08561 0.03896 0.00382 3.12840 3.11836 -0.01510 -0.01772 3.13201 -0.00234 3.13144 -3.12677 0.00701 3.10710 0.01903 -0.04265 -3.13073 -3.10001 -0.00932 0.04928 3.13997 -3.08130 0.05949 -0.00315 3.13764 3.08681 -0.05928 0.01125 -3.13484 -0.00646 3.14155 3.13595 0.00077 -0.00954 3.13989 3.13655 0.00279 -3.13322 0.00812 0.00193 -3.13991 3.14128 -0.00006 -0.00817 3.13367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001343 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.989333e-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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.427 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5383 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0934 1.0926 1.0937 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3904 1.3936 1.3934 1.0833 1.3917 1.0832 1.3907 1.0827 1.3922 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7815 108.2999 119.8645 121.419 109.5333 128.8397 102.7532 102.9563 105.5409 107.318 112.8369 107.8679 110.0959 112.8031 101.8569 109.5698 108.3762 115.6068 110.1298 110.7634 111.8996 109.1788 108.0181 107.8628 110.4206 109.4357 104.4266 108.2509 109.6783 111.8966 112.5551 109.8132 123.7624 119.4084 116.7562 110.5335 110.5745 109.7259 109.0152 108.6906 108.2455 122.0498 115.6937 122.2556 122.3211 118.3778 119.294 119.0055 120.3339 120.659 119.1121 121.2106 119.6758 122.2165 117.1754 120.5408 110.1553 122.736 127.1086 114.5992 121.8709 123.5288 117.3753 121.4247 121.0972 119.628 119.5898 120.7822 119.4445 120.2565 120.2985 119.0713 120.2835 120.6441 119.2261 120.2023 120.57 119.2964 119.1748 121.5287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -36.778 -151.6316 83.492 36.3912 159.3014 -79.7311 21.3217 135.7956 -100.731 1.3887 -117.972 122.2276 33.6251 -149.3455 -133.942 49.706 -175.676 -0.4777 94.2271 -146.4427 -27.5214 -79.9598 39.3704 158.2916 0.5466 -179.513 175.2846 -4.7751 0.2666 -179.3623 -0.3551 179.7078 0.0468 179.6687 -177.7456 62.1517 -57.3882 68.964 -51.1386 -170.6785 -52.8488 -172.9515 67.5086 52.8375 -130.3747 170.4594 -12.7528 -68.9943 107.7935 -22.6408 94.2258 -141.5451 -141.3363 -24.4698 99.7593 92.1962 -150.9372 -26.7081 -57.8326 62.9793 -177.6893 56.5098 177.3218 -63.3469 -177.3442 -56.5322 62.7991 -2.4332 177.2331 -179.2995 0.3668 -176.7912 2.2338 0.2183 179.2433 178.669 -0.8645 -1.0172 179.4493 -0.1343 179.4174 -179.1507 0.401 178.0227 1.0911 -2.4454 -179.377 -177.6156 -0.5336 2.8256 179.9077 -176.5465 3.4075 -0.1818 179.7722 176.8619 -3.3943 0.6453 -179.611 -0.3695 179.9982 179.677 0.0447 -0.5464 179.9024 179.7099 0.1587 -179.5199 0.4657 0.111 -179.9033 179.9812 -0.0045 -0.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2744.9566927799 44 44 44 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 -0.0522960234 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.175686 0.000000 3.080143 10.880915 0.000000 4.599888 11.355163 2.258777 0.000000 5.106070 5.910166 6.457563 6.317986 0.000000 4.244031 10.090755 3.674926 2.947606 6.221176 0.000000 4.123643 8.927810 4.508652 4.035764 5.609949 1.360900 0.000000 6.165972 10.473716 5.674176 4.290062 6.708616 2.190022 2.257791 0.000000 3.201528 10.326058 1.409879 1.426974 5.725707 2.478904 3.334222 4.340303 0.000000 4.154746 11.600493 1.446373 2.353454 6.706730 4.707188 5.607277 6.458912 2.277929 0.000000 3.443649 10.433967 2.376030 2.397880 6.463647 1.452964 2.454526 3.605309 1.538347 3.578298 0.000000 5.121722 12.165908 2.313881 1.443912 6.942981 4.337851 5.412026 5.714820 2.327024 1.533218 3.526234 0.000000 2.778581 8.983307 2.455713 2.429853 4.191440 2.945734 3.220616 4.467768 1.536602 3.042055 2.561236 3.240124 0.000000 5.010474 12.733360 2.416192 3.642506 8.043323 5.912310 6.873754 7.748775 3.596684 1.510700 4.633723 2.575867 4.479898 0.000000 1.768978 7.866546 3.067293 3.754851 3.678341 3.686417 3.536028 5.268641 2.591324 3.822762 3.264674 4.423270 1.400602 5.073912 0.000000 4.046123 8.999278 3.592082 2.731413 3.636224 3.462998 3.646779 4.322207 2.535748 3.773283 3.536155 3.538257 1.399122 5.277883 2.384039 0.000000 2.682307 6.675141 4.402360 4.865210 2.427175 4.661392 4.199572 5.860430 3.872208 4.967777 4.525386 5.512200 2.443984 6.223699 1.390288 2.773459 0.000000 4.539885 7.992494 4.788851 4.115181 2.363877 4.476511 4.284832 5.004188 3.833228 4.933218 4.722757 4.823577 2.442085 6.397852 2.773239 1.388720 2.416410 0.000000 3.991105 6.752451 5.108510 4.998514 1.379676 4.981329 4.520007 5.726213 4.348020 5.431913 5.118168 5.670748 2.813297 6.805481 2.397831 2.395727 1.392537 1.390142 0.000000 5.530871 10.925694 4.553763 3.174797 6.828565 1.345804 2.210878 1.325148 3.294790 5.335035 2.524863 4.582651 3.799382 6.544349 4.764084 3.899676 5.625009 4.895695 5.665626 0.000000 5.379136 9.226262 5.580210 4.647812 5.944188 2.095259 1.320787 1.362115 4.283636 6.533693 3.491403 6.083257 4.109312 7.857458 4.570392 4.127523 5.020348 4.604086 5.018896 2.102562 0.000000 5.359827 4.523838 7.262038 7.348067 1.388269 6.826901 5.995020 7.308235 6.576112 7.689652 7.108357 8.050384 5.066842 8.975915 4.261327 4.751225 2.896598 3.586381 2.395476 7.539008 6.343898 0.000000 6.207295 4.026486 8.235576 8.487767 2.373950 8.145644 7.336087 8.695902 7.698924 8.567841 8.320743 9.051691 6.186921 9.756639 5.286114 5.905841 3.897753 4.715924 3.517861 8.895615 7.726988 1.390403 0.000000 5.312190 4.025962 7.434840 7.506104 2.426281 6.423999 5.384598 6.774010 6.642820 8.089682 6.870416 8.402154 5.238094 9.402905 4.397261 5.063519 3.201667 4.074793 2.975885 7.151233 5.659071 1.393605 2.424240 0.000000 6.920935 2.731853 9.256442 9.630221 3.654172 8.999149 8.057139 9.516556 8.741732 9.709172 9.210887 10.255514 7.268467 10.860727 6.246267 7.103161 4.890920 5.959960 4.713956 9.798598 8.434363 2.406288 1.393371 2.799084 0.000000 6.120594 2.731408 8.543518 8.770797 3.686152 7.469079 6.324076 7.794213 7.819902 9.282703 7.916677 9.680719 6.472772 10.536467 5.505892 6.414737 4.348622 5.462992 4.319688 8.241158 6.586023 2.405332 2.795963 1.391661 2.428427 0.000000 6.865142 1.767343 9.376806 9.737796 4.142990 8.684317 7.600561 9.102635 8.776994 10.013736 9.014005 10.520124 7.373009 11.200846 6.321604 7.301508 5.057624 6.251691 5.016234 9.492065 7.920991 2.756507 2.399732 2.401440 1.390719 1.392201 0.000000 4.000894 10.969940 2.071898 2.877204 5.959845 5.131452 5.836308 6.796954 2.674242 1.096017 4.136120 2.169942 2.848324 2.158107 3.452757 3.427038 4.385150 4.370740 4.775739 5.806159 6.750313 6.975905 7.753232 7.527382 8.933101 8.731076 9.354518 0.000000 4.282573 11.501911 2.614772 2.547581 7.501448 2.082759 3.278852 3.982756 2.140422 3.692174 1.089398 3.490013 3.476798 4.497683 4.268147 4.376188 5.570102 5.650057 6.144715 2.745581 4.147088 8.186580 9.392294 7.956752 10.294087 8.995061 10.098311 4.480738 0.000000 2.769660 9.927946 2.614227 3.340705 6.490274 2.066260 2.555572 4.224589 2.171323 4.011393 1.086903 4.313425 2.873298 4.931237 3.091878 4.057833 4.341922 5.079681 5.185200 3.333771 3.794687 6.950861 8.107966 6.620776 8.880370 7.537450 8.609000 4.482855 1.776553 0.000000 5.884553 13.166367 2.872968 2.066221 8.012311 4.752952 5.966695 6.071412 3.037432 2.190128 3.907986 1.093397 4.195737 2.664123 5.369702 4.537297 6.528327 5.855017 6.726739 4.854203 6.593298 9.105077 10.127497 9.399466 11.316027 10.662901 11.540823 3.047502 3.555228 4.728215 0.000000 5.743785 12.274801 3.211909 2.083185 6.763175 4.997640 5.976184 6.100444 3.079826 2.197286 4.387790 1.092128 3.587305 3.182019 4.792217 3.495518 5.678390 4.624954 5.601935 5.101946 6.515395 7.979621 8.925648 8.469438 10.201153 9.799185 10.575558 2.376474 4.461863 5.199164 1.788232 0.000000 5.435454 13.385928 2.660438 3.757271 8.802684 5.845226 6.922509 7.682078 3.798702 2.153222 4.532968 2.816946 4.962883 1.093361 5.633686 5.818338 6.888619 7.045534 7.507890 6.407704 7.886677 9.707840 10.566619 10.016288 11.639069 11.133839 11.882511 3.066918 4.147800 4.857193 2.511972 3.610631 0.000000 4.691293 12.429193 2.701325 4.409812 8.082351 6.362266 7.187752 8.329961 4.042955 2.153132 5.011264 3.510430 4.752431 1.092560 5.048419 5.696104 6.146468 6.700670 6.892104 7.161611 8.278162 8.900259 9.580893 9.339085 10.612320 10.386422 10.966882 2.480601 4.977188 5.080727 3.715947 4.097156 1.779761 0.000000 5.921489 13.374941 3.363212 4.168617 8.448991 6.727881 7.712596 8.421689 4.383603 2.143323 5.539297 2.856368 5.144356 1.093732 5.808344 5.728247 6.847060 6.784154 7.281481 7.235200 8.616916 9.470057 10.188601 10.017007 11.354085 11.193425 11.799285 2.508248 5.393762 5.930452 2.863857 3.128348 1.777111 1.771497 0.000000 4.911986 9.964852 3.818000 2.306761 4.498941 3.510717 3.965023 4.083029 2.695933 3.793149 3.680844 3.124427 2.136662 5.278118 3.364423 1.081441 3.854868 2.137221 3.374185 3.594270 4.236330 5.679091 6.834747 5.980230 8.058976 7.343784 8.261236 3.612943 4.321765 4.437081 4.025928 2.936978 5.726101 5.883658 5.620246 0.000000 2.783041 5.882382 5.100197 5.841504 2.690359 5.448629 4.848544 6.682112 4.739657 5.731257 5.265442 6.439061 3.418896 6.858904 2.149680 3.854883 1.081454 3.398685 2.155125 6.497853 5.708804 2.659815 3.425322 2.911069 4.219277 3.804455 4.359149 5.123730 6.307136 4.890308 7.437000 6.646113 7.537720 6.627128 7.512018 4.936300 0.000000 5.622414 8.286376 5.696933 4.720989 2.573019 5.171513 4.980151 5.305787 4.693841 5.692100 5.573074 5.383934 3.424280 7.152359 3.856274 2.158799 3.393977 1.083082 2.143926 5.353473 5.046263 3.859731 4.909796 4.429584 6.182143 5.806375 6.540900 5.115222 6.442111 6.028128 6.379800 5.005559 7.805819 7.534211 7.425368 2.479164 4.288947 0.000000 6.116832 11.918631 4.580676 2.938610 7.542923 2.131673 3.237055 2.154896 3.452656 5.174012 2.850336 4.203225 4.243461 6.270214 5.374567 4.306500 6.332434 5.435422 6.343536 1.078467 3.160553 8.365716 9.699582 8.085477 10.672514 9.224064 10.443160 5.771703 2.705974 3.813078 4.267091 4.719490 6.027934 7.009289 6.877963 3.777526 7.257207 5.832679 0.000000 5.917105 8.653657 6.505342 5.640875 5.913893 3.136323 2.101222 2.155162 5.222110 7.464068 4.478537 7.062673 4.833901 8.816282 5.095179 4.743959 5.290862 4.937063 5.198562 3.144586 1.079411 6.134177 7.500245 5.284300 8.082766 6.077373 7.448178 7.589877 5.182416 4.645979 7.624339 7.433740 8.894871 9.186982 9.574009 4.944081 5.861168 5.279896 4.174245 0.000000 6.555247 4.890310 8.350647 8.603330 2.580898 8.622660 7.945246 9.234068 7.903076 8.506265 8.699371 9.012201 6.390762 9.640034 5.571501 6.034377 4.221012 4.827451 3.741873 9.345871 8.365031 2.143407 1.083280 3.399438 2.158689 3.879106 3.389523 7.602305 9.742011 8.551575 10.102662 8.785441 10.522373 9.458470 9.966837 6.916794 3.843838 4.938807 10.069555 8.228479 0.000000 4.981915 4.883323 6.905365 6.811796 2.675550 5.485452 4.393029 5.725191 5.983386 7.644245 6.068829 7.832216 4.666802 9.007174 3.988438 4.492513 3.024292 3.664414 2.801442 6.160495 4.592123 2.153294 3.403417 1.083193 3.882242 2.151987 3.387732 7.200535 7.140960 5.873074 8.781343 7.957926 9.533088 9.030391 9.664792 5.347986 3.010937 4.068445 7.124506 4.201731 4.288496 0.000000 7.729659 2.872842 10.084883 10.539611 4.524349 10.028833 9.112073 10.586140 9.652011 10.473538 10.180354 11.082841 8.179215 11.561616 7.132112 8.018848 5.782870 6.861519 5.623652 10.844404 9.512047 3.390332 2.152933 3.881741 1.082667 3.408600 2.154339 9.645092 11.256768 9.830745 12.152924 10.993349 12.383442 11.257638 12.011182 8.971607 5.063312 7.046683 11.701054 9.165207 2.493738 4.964903 0.000000 6.428593 2.870150 8.905427 9.117766 4.570992 7.483160 6.238998 7.699777 8.135328 9.768736 8.027656 10.129318 6.898015 11.021726 5.958613 6.917645 4.960123 6.086614 5.033780 8.238990 6.429062 3.389795 3.878560 2.150490 3.407807 1.082613 2.154851 9.315516 9.077889 7.593535 11.061057 10.328441 11.535804 10.882756 11.745186 7.811052 4.447292 6.456538 9.269258 5.807036 4.961715 2.482753 4.300624 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999197 0.0818965 0.0746923 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466182997 -2044.97466183 1 2.038184547182e+03 -1.029837868475e+04 3.470319111615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13673 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= 740000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.34D+02 8.80D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.43D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.92D-01 6.64D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.72D-03 3.70D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.15D-06 2.22D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.59D-08 1.10D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.38D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.07D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.205 0.796 317.116 -25.830 6.067 333.691 475.186 -7.846 357.391 -31.734 10.305 403.129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155105.700S Tue Jul 20 09:30:05 2021 -1.77888301e+00 -1.83509969e+00 8.30028615e-01 4.50204695e+02 7.95851303e-01 3.17115648e+02 -2.58304182e+01 6.06729675e+00 3.33690830e+02 -9.9239 -2.9832 0.0014 0.0017 0.0019 7.4033 12.1847 23.3868 24.7082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7126 23.0539 24.6238 33.7466 47.9932 50.6257 58.4365 71.0736 73.8940 106.6908 116.7237 156.4698 173.3761 193.1902 206.1220 233.3186 242.4204 271.5774 275.5824 299.7675 307.7784 329.9380 362.3971 374.7142 395.3812 407.5089 426.6797 438.8624 451.1363 466.4636 473.1379 516.6867 548.7644 582.3990 601.9642 635.8863 640.1565 655.0414 664.8179 682.4495 691.8907 704.9021 726.4384 740.1975 743.2954 792.9082 823.1859 825.7906 841.6674 856.7337 863.0121 879.4323 885.7717 888.1721 900.7646 919.9988 927.0410 946.5132 960.5203 965.0192 979.9407 984.7571 1011.7290 1014.7495 1024.8428 1035.6958 1059.9762 1083.2865 1090.4593 1097.0778 1131.3822 1141.3315 1147.9278 1156.3068 1161.1387 1178.9298 1187.7825 1201.0877 1210.0960 1226.8230 1233.1902 1243.4473 1246.1396 1288.0149 1290.1041 1310.0681 1318.5680 1325.3621 1332.0996 1350.4614 1367.7841 1382.2509 1389.8307 1404.3335 1419.0455 1423.5458 1432.5399 1463.5816 1473.1328 1482.0479 1485.3199 1502.7216 1511.7774 1513.5046 1532.6851 1601.6891 1618.4408 1624.5410 1637.8987 3023.8033 3031.5155 3043.5476 3096.2153 3102.0570 3103.9311 3108.2993 3171.1699 3192.0278 3193.5677 3195.0657 3205.7870 3206.9629 3209.1690 3212.9853 3248.1914 3264.7591 8.6107 6.8990 5.9621 6.8195 4.6351 4.6391 4.8195 5.0879 3.0337 5.0388 8.4241 7.1584 6.8463 6.7619 7.5912 1.3539 7.6362 3.4543 4.5972 5.3962 7.1141 7.2073 5.3685 4.7473 5.8318 2.6897 2.9948 4.3537 5.9076 3.3395 3.4436 3.0911 4.6332 5.1975 4.5482 4.4688 5.5785 4.9601 5.0189 3.4712 3.8218 7.8617 3.6673 5.5770 4.0881 5.1035 1.3399 3.1007 1.5639 2.0754 2.7474 1.5029 1.7160 2.9217 1.4243 6.0042 2.0626 7.0168 1.3693 1.2944 1.3508 1.3647 7.2597 4.5200 3.7402 4.3990 3.3570 2.5919 2.9136 3.0226 1.3046 2.0056 2.3803 1.3643 1.9824 2.1866 1.3476 2.6277 2.6223 1.7402 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9566927799 44 44 44 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 -0.0522960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175686 0.000000 3.080143 10.880915 0.000000 4.599888 11.355163 2.258777 0.000000 5.106070 5.910166 6.457563 6.317986 0.000000 4.244031 10.090755 3.674926 2.947606 6.221176 0.000000 4.123643 8.927810 4.508652 4.035764 5.609949 1.360900 0.000000 6.165972 10.473716 5.674176 4.290062 6.708616 2.190022 2.257791 0.000000 3.201528 10.326058 1.409879 1.426974 5.725707 2.478904 3.334222 4.340303 0.000000 4.154746 11.600493 1.446373 2.353454 6.706730 4.707188 5.607277 6.458912 2.277929 0.000000 3.443649 10.433967 2.376030 2.397880 6.463647 1.452964 2.454526 3.605309 1.538347 3.578298 0.000000 5.121722 12.165908 2.313881 1.443912 6.942981 4.337851 5.412026 5.714820 2.327024 1.533218 3.526234 0.000000 2.778581 8.983307 2.455713 2.429853 4.191440 2.945734 3.220616 4.467768 1.536602 3.042055 2.561236 3.240124 0.000000 5.010474 12.733360 2.416192 3.642506 8.043323 5.912310 6.873754 7.748775 3.596684 1.510700 4.633723 2.575867 4.479898 0.000000 1.768978 7.866546 3.067293 3.754851 3.678341 3.686417 3.536028 5.268641 2.591324 3.822762 3.264674 4.423270 1.400602 5.073912 0.000000 4.046123 8.999278 3.592082 2.731413 3.636224 3.462998 3.646779 4.322207 2.535748 3.773283 3.536155 3.538257 1.399122 5.277883 2.384039 0.000000 2.682307 6.675141 4.402360 4.865210 2.427175 4.661392 4.199572 5.860430 3.872208 4.967777 4.525386 5.512200 2.443984 6.223699 1.390288 2.773459 0.000000 4.539885 7.992494 4.788851 4.115181 2.363877 4.476511 4.284832 5.004188 3.833228 4.933218 4.722757 4.823577 2.442085 6.397852 2.773239 1.388720 2.416410 0.000000 3.991105 6.752451 5.108510 4.998514 1.379676 4.981329 4.520007 5.726213 4.348020 5.431913 5.118168 5.670748 2.813297 6.805481 2.397831 2.395727 1.392537 1.390142 0.000000 5.530871 10.925694 4.553763 3.174797 6.828565 1.345804 2.210878 1.325148 3.294790 5.335035 2.524863 4.582651 3.799382 6.544349 4.764084 3.899676 5.625009 4.895695 5.665626 0.000000 5.379136 9.226262 5.580210 4.647812 5.944188 2.095259 1.320787 1.362115 4.283636 6.533693 3.491403 6.083257 4.109312 7.857458 4.570392 4.127523 5.020348 4.604086 5.018896 2.102562 0.000000 5.359827 4.523838 7.262038 7.348067 1.388269 6.826901 5.995020 7.308235 6.576112 7.689652 7.108357 8.050384 5.066842 8.975915 4.261327 4.751225 2.896598 3.586381 2.395476 7.539008 6.343898 0.000000 6.207295 4.026486 8.235576 8.487767 2.373950 8.145644 7.336087 8.695902 7.698924 8.567841 8.320743 9.051691 6.186921 9.756639 5.286114 5.905841 3.897753 4.715924 3.517861 8.895615 7.726988 1.390403 0.000000 5.312190 4.025962 7.434840 7.506104 2.426281 6.423999 5.384598 6.774010 6.642820 8.089682 6.870416 8.402154 5.238094 9.402905 4.397261 5.063519 3.201667 4.074793 2.975885 7.151233 5.659071 1.393605 2.424240 0.000000 6.920935 2.731853 9.256442 9.630221 3.654172 8.999149 8.057139 9.516556 8.741732 9.709172 9.210887 10.255514 7.268467 10.860727 6.246267 7.103161 4.890920 5.959960 4.713956 9.798598 8.434363 2.406288 1.393371 2.799084 0.000000 6.120594 2.731408 8.543518 8.770797 3.686152 7.469079 6.324076 7.794213 7.819902 9.282703 7.916677 9.680719 6.472772 10.536467 5.505892 6.414737 4.348622 5.462992 4.319688 8.241158 6.586023 2.405332 2.795963 1.391661 2.428427 0.000000 6.865142 1.767343 9.376806 9.737796 4.142990 8.684317 7.600561 9.102635 8.776994 10.013736 9.014005 10.520124 7.373009 11.200846 6.321604 7.301508 5.057624 6.251691 5.016234 9.492065 7.920991 2.756507 2.399732 2.401440 1.390719 1.392201 0.000000 4.000894 10.969940 2.071898 2.877204 5.959845 5.131452 5.836308 6.796954 2.674242 1.096017 4.136120 2.169942 2.848324 2.158107 3.452757 3.427038 4.385150 4.370740 4.775739 5.806159 6.750313 6.975905 7.753232 7.527382 8.933101 8.731076 9.354518 0.000000 4.282573 11.501911 2.614772 2.547581 7.501448 2.082759 3.278852 3.982756 2.140422 3.692174 1.089398 3.490013 3.476798 4.497683 4.268147 4.376188 5.570102 5.650057 6.144715 2.745581 4.147088 8.186580 9.392294 7.956752 10.294087 8.995061 10.098311 4.480738 0.000000 2.769660 9.927946 2.614227 3.340705 6.490274 2.066260 2.555572 4.224589 2.171323 4.011393 1.086903 4.313425 2.873298 4.931237 3.091878 4.057833 4.341922 5.079681 5.185200 3.333771 3.794687 6.950861 8.107966 6.620776 8.880370 7.537450 8.609000 4.482855 1.776553 0.000000 5.884553 13.166367 2.872968 2.066221 8.012311 4.752952 5.966695 6.071412 3.037432 2.190128 3.907986 1.093397 4.195737 2.664123 5.369702 4.537297 6.528327 5.855017 6.726739 4.854203 6.593298 9.105077 10.127497 9.399466 11.316027 10.662901 11.540823 3.047502 3.555228 4.728215 0.000000 5.743785 12.274801 3.211909 2.083185 6.763175 4.997640 5.976184 6.100444 3.079826 2.197286 4.387790 1.092128 3.587305 3.182019 4.792217 3.495518 5.678390 4.624954 5.601935 5.101946 6.515395 7.979621 8.925648 8.469438 10.201153 9.799185 10.575558 2.376474 4.461863 5.199164 1.788232 0.000000 5.435454 13.385928 2.660438 3.757271 8.802684 5.845226 6.922509 7.682078 3.798702 2.153222 4.532968 2.816946 4.962883 1.093361 5.633686 5.818338 6.888619 7.045534 7.507890 6.407704 7.886677 9.707840 10.566619 10.016288 11.639069 11.133839 11.882511 3.066918 4.147800 4.857193 2.511972 3.610631 0.000000 4.691293 12.429193 2.701325 4.409812 8.082351 6.362266 7.187752 8.329961 4.042955 2.153132 5.011264 3.510430 4.752431 1.092560 5.048419 5.696104 6.146468 6.700670 6.892104 7.161611 8.278162 8.900259 9.580893 9.339085 10.612320 10.386422 10.966882 2.480601 4.977188 5.080727 3.715947 4.097156 1.779761 0.000000 5.921489 13.374941 3.363212 4.168617 8.448991 6.727881 7.712596 8.421689 4.383603 2.143323 5.539297 2.856368 5.144356 1.093732 5.808344 5.728247 6.847060 6.784154 7.281481 7.235200 8.616916 9.470057 10.188601 10.017007 11.354085 11.193425 11.799285 2.508248 5.393762 5.930452 2.863857 3.128348 1.777111 1.771497 0.000000 4.911986 9.964852 3.818000 2.306761 4.498941 3.510717 3.965023 4.083029 2.695933 3.793149 3.680844 3.124427 2.136662 5.278118 3.364423 1.081441 3.854868 2.137221 3.374185 3.594270 4.236330 5.679091 6.834747 5.980230 8.058976 7.343784 8.261236 3.612943 4.321765 4.437081 4.025928 2.936978 5.726101 5.883658 5.620246 0.000000 2.783041 5.882382 5.100197 5.841504 2.690359 5.448629 4.848544 6.682112 4.739657 5.731257 5.265442 6.439061 3.418896 6.858904 2.149680 3.854883 1.081454 3.398685 2.155125 6.497853 5.708804 2.659815 3.425322 2.911069 4.219277 3.804455 4.359149 5.123730 6.307136 4.890308 7.437000 6.646113 7.537720 6.627128 7.512018 4.936300 0.000000 5.622414 8.286376 5.696933 4.720989 2.573019 5.171513 4.980151 5.305787 4.693841 5.692100 5.573074 5.383934 3.424280 7.152359 3.856274 2.158799 3.393977 1.083082 2.143926 5.353473 5.046263 3.859731 4.909796 4.429584 6.182143 5.806375 6.540900 5.115222 6.442111 6.028128 6.379800 5.005559 7.805819 7.534211 7.425368 2.479164 4.288947 0.000000 6.116832 11.918631 4.580676 2.938610 7.542923 2.131673 3.237055 2.154896 3.452656 5.174012 2.850336 4.203225 4.243461 6.270214 5.374567 4.306500 6.332434 5.435422 6.343536 1.078467 3.160553 8.365716 9.699582 8.085477 10.672514 9.224064 10.443160 5.771703 2.705974 3.813078 4.267091 4.719490 6.027934 7.009289 6.877963 3.777526 7.257207 5.832679 0.000000 5.917105 8.653657 6.505342 5.640875 5.913893 3.136323 2.101222 2.155162 5.222110 7.464068 4.478537 7.062673 4.833901 8.816282 5.095179 4.743959 5.290862 4.937063 5.198562 3.144586 1.079411 6.134177 7.500245 5.284300 8.082766 6.077373 7.448178 7.589877 5.182416 4.645979 7.624339 7.433740 8.894871 9.186982 9.574009 4.944081 5.861168 5.279896 4.174245 0.000000 6.555247 4.890310 8.350647 8.603330 2.580898 8.622660 7.945246 9.234068 7.903076 8.506265 8.699371 9.012201 6.390762 9.640034 5.571501 6.034377 4.221012 4.827451 3.741873 9.345871 8.365031 2.143407 1.083280 3.399438 2.158689 3.879106 3.389523 7.602305 9.742011 8.551575 10.102662 8.785441 10.522373 9.458470 9.966837 6.916794 3.843838 4.938807 10.069555 8.228479 0.000000 4.981915 4.883323 6.905365 6.811796 2.675550 5.485452 4.393029 5.725191 5.983386 7.644245 6.068829 7.832216 4.666802 9.007174 3.988438 4.492513 3.024292 3.664414 2.801442 6.160495 4.592123 2.153294 3.403417 1.083193 3.882242 2.151987 3.387732 7.200535 7.140960 5.873074 8.781343 7.957926 9.533088 9.030391 9.664792 5.347986 3.010937 4.068445 7.124506 4.201731 4.288496 0.000000 7.729659 2.872842 10.084883 10.539611 4.524349 10.028833 9.112073 10.586140 9.652011 10.473538 10.180354 11.082841 8.179215 11.561616 7.132112 8.018848 5.782870 6.861519 5.623652 10.844404 9.512047 3.390332 2.152933 3.881741 1.082667 3.408600 2.154339 9.645092 11.256768 9.830745 12.152924 10.993349 12.383442 11.257638 12.011182 8.971607 5.063312 7.046683 11.701054 9.165207 2.493738 4.964903 0.000000 6.428593 2.870150 8.905427 9.117766 4.570992 7.483160 6.238998 7.699777 8.135328 9.768736 8.027656 10.129318 6.898015 11.021726 5.958613 6.917645 4.960123 6.086614 5.033780 8.238990 6.429062 3.389795 3.878560 2.150490 3.407807 1.082613 2.154851 9.315516 9.077889 7.593535 11.061057 10.328441 11.535804 10.882756 11.745186 7.811052 4.447292 6.456538 9.269258 5.807036 4.961715 2.482753 4.300624 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999197 0.0818965 0.0746923 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466183009 -2044.97466183 1 2.038184546871e+03 -1.029837868467e+04 3.470319111837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1243S Tue Jul 20 09:31:27 2021 GINC-DEPAZ12 PAULAPLA 20-Jul-2021 0 Wavefunction difenoconazole_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9746618 RMSD=5.312e-09 Dipole=1.8774026,1.823051,0.6105796 Quadrupole=11.0124518,-3.9808897,-7.0315621,6.390517,-0.4317472,8.3086869 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0592434582 0.7376296624 -2.3158912992 0 -7.0539159066 0.1158421195 -1.5209933195 0 3.7820615202 0.8691756191 -0.8819324841 0 3.9877279879 -0.1690713105 1.1135170486 0 -2.1628008895 1.1842430149 1.6199586895 0 2.5774619261 -2.4947070799 -0.0226823186 0 1.279099366 -2.8284702145 -0.2570014352 0 2.0936247228 -3.9996025478 1.4930319109 0 3.1647238705 -0.0865167379 -0.0492823574 0 4.3092097656 1.8822634623 0.0056270834 0 3.2362889757 -1.4408643207 -0.7753216148 0 4.7663336453 1.0434892731 1.2048995651 0 1.7314927255 0.3028980292 0.344860933 0 5.3961028885 2.658042588 -0.7008028286 0 0.7376142071 0.6510256233 -0.5785551996 0 1.3516742461 0.2538627366 1.6905487681 0 -0.5651598324 0.9439035408 -0.1913829943 0 0.0557897356 0.529458748 2.1068111843 0 -0.9015432465 0.8692928837 1.1578531124 0 3.0404379672 -3.1980184313 1.0271721828 0 1.038341694 -3.7341601154 0.6737184829 0 -3.2744358224 0.9155313289 0.8329693778 0 -4.2294214875 1.91876674 0.7115582727 0 -3.4666766128 -0.3355825527 0.2499662654 0 -5.3977270879 1.6743227859 -0.007323671 0 -4.6278348451 -0.5804340212 -0.4770005501 0 -5.5800309896 0.4280955114 -0.5970545381 0 3.4875154107 2.5450710591 0.3001756132 0 4.2875658309 -1.696177007 -0.903464585 0 2.7588547114 -1.3746064146 -1.7495000872 0 5.8245274499 0.7769274548 1.1364252693 0 4.569628542 1.5357674954 2.1597365263 0 6.1917384958 1.9863807312 -1.0343772469 0 4.9899448961 3.1863763591 -1.5665897958 0 5.8248170812 3.3975806768 -0.0185003067 0 2.0953972489 -0.0242955157 2.4247272834 0 -1.3059747726 1.2178515928 -0.930090083 0 -0.2208623321 0.4770241395 3.1526504685 0 4.0463601534 -3.0929418088 1.4015656249 0 0.0786910373 -4.2205650426 0.7609506244 0 -4.0564783281 2.8811585018 1.1778080201 0 -2.7164713705 -1.1093588602 0.3584481781 0 -6.1484213044 2.4478705472 -0.1085681087 0 -4.7890440157 -1.547396655 -0.9363980337 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9566927799 44 44 44 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 -0.0522960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175686 0.000000 3.080143 10.880915 0.000000 4.599888 11.355163 2.258777 0.000000 5.106070 5.910166 6.457563 6.317986 0.000000 4.244031 10.090755 3.674926 2.947606 6.221176 0.000000 4.123643 8.927810 4.508652 4.035764 5.609949 1.360900 0.000000 6.165972 10.473716 5.674176 4.290062 6.708616 2.190022 2.257791 0.000000 3.201528 10.326058 1.409879 1.426974 5.725707 2.478904 3.334222 4.340303 0.000000 4.154746 11.600493 1.446373 2.353454 6.706730 4.707188 5.607277 6.458912 2.277929 0.000000 3.443649 10.433967 2.376030 2.397880 6.463647 1.452964 2.454526 3.605309 1.538347 3.578298 0.000000 5.121722 12.165908 2.313881 1.443912 6.942981 4.337851 5.412026 5.714820 2.327024 1.533218 3.526234 0.000000 2.778581 8.983307 2.455713 2.429853 4.191440 2.945734 3.220616 4.467768 1.536602 3.042055 2.561236 3.240124 0.000000 5.010474 12.733360 2.416192 3.642506 8.043323 5.912310 6.873754 7.748775 3.596684 1.510700 4.633723 2.575867 4.479898 0.000000 1.768978 7.866546 3.067293 3.754851 3.678341 3.686417 3.536028 5.268641 2.591324 3.822762 3.264674 4.423270 1.400602 5.073912 0.000000 4.046123 8.999278 3.592082 2.731413 3.636224 3.462998 3.646779 4.322207 2.535748 3.773283 3.536155 3.538257 1.399122 5.277883 2.384039 0.000000 2.682307 6.675141 4.402360 4.865210 2.427175 4.661392 4.199572 5.860430 3.872208 4.967777 4.525386 5.512200 2.443984 6.223699 1.390288 2.773459 0.000000 4.539885 7.992494 4.788851 4.115181 2.363877 4.476511 4.284832 5.004188 3.833228 4.933218 4.722757 4.823577 2.442085 6.397852 2.773239 1.388720 2.416410 0.000000 3.991105 6.752451 5.108510 4.998514 1.379676 4.981329 4.520007 5.726213 4.348020 5.431913 5.118168 5.670748 2.813297 6.805481 2.397831 2.395727 1.392537 1.390142 0.000000 5.530871 10.925694 4.553763 3.174797 6.828565 1.345804 2.210878 1.325148 3.294790 5.335035 2.524863 4.582651 3.799382 6.544349 4.764084 3.899676 5.625009 4.895695 5.665626 0.000000 5.379136 9.226262 5.580210 4.647812 5.944188 2.095259 1.320787 1.362115 4.283636 6.533693 3.491403 6.083257 4.109312 7.857458 4.570392 4.127523 5.020348 4.604086 5.018896 2.102562 0.000000 5.359827 4.523838 7.262038 7.348067 1.388269 6.826901 5.995020 7.308235 6.576112 7.689652 7.108357 8.050384 5.066842 8.975915 4.261327 4.751225 2.896598 3.586381 2.395476 7.539008 6.343898 0.000000 6.207295 4.026486 8.235576 8.487767 2.373950 8.145644 7.336087 8.695902 7.698924 8.567841 8.320743 9.051691 6.186921 9.756639 5.286114 5.905841 3.897753 4.715924 3.517861 8.895615 7.726988 1.390403 0.000000 5.312190 4.025962 7.434840 7.506104 2.426281 6.423999 5.384598 6.774010 6.642820 8.089682 6.870416 8.402154 5.238094 9.402905 4.397261 5.063519 3.201667 4.074793 2.975885 7.151233 5.659071 1.393605 2.424240 0.000000 6.920935 2.731853 9.256442 9.630221 3.654172 8.999149 8.057139 9.516556 8.741732 9.709172 9.210887 10.255514 7.268467 10.860727 6.246267 7.103161 4.890920 5.959960 4.713956 9.798598 8.434363 2.406288 1.393371 2.799084 0.000000 6.120594 2.731408 8.543518 8.770797 3.686152 7.469079 6.324076 7.794213 7.819902 9.282703 7.916677 9.680719 6.472772 10.536467 5.505892 6.414737 4.348622 5.462992 4.319688 8.241158 6.586023 2.405332 2.795963 1.391661 2.428427 0.000000 6.865142 1.767343 9.376806 9.737796 4.142990 8.684317 7.600561 9.102635 8.776994 10.013736 9.014005 10.520124 7.373009 11.200846 6.321604 7.301508 5.057624 6.251691 5.016234 9.492065 7.920991 2.756507 2.399732 2.401440 1.390719 1.392201 0.000000 4.000894 10.969940 2.071898 2.877204 5.959845 5.131452 5.836308 6.796954 2.674242 1.096017 4.136120 2.169942 2.848324 2.158107 3.452757 3.427038 4.385150 4.370740 4.775739 5.806159 6.750313 6.975905 7.753232 7.527382 8.933101 8.731076 9.354518 0.000000 4.282573 11.501911 2.614772 2.547581 7.501448 2.082759 3.278852 3.982756 2.140422 3.692174 1.089398 3.490013 3.476798 4.497683 4.268147 4.376188 5.570102 5.650057 6.144715 2.745581 4.147088 8.186580 9.392294 7.956752 10.294087 8.995061 10.098311 4.480738 0.000000 2.769660 9.927946 2.614227 3.340705 6.490274 2.066260 2.555572 4.224589 2.171323 4.011393 1.086903 4.313425 2.873298 4.931237 3.091878 4.057833 4.341922 5.079681 5.185200 3.333771 3.794687 6.950861 8.107966 6.620776 8.880370 7.537450 8.609000 4.482855 1.776553 0.000000 5.884553 13.166367 2.872968 2.066221 8.012311 4.752952 5.966695 6.071412 3.037432 2.190128 3.907986 1.093397 4.195737 2.664123 5.369702 4.537297 6.528327 5.855017 6.726739 4.854203 6.593298 9.105077 10.127497 9.399466 11.316027 10.662901 11.540823 3.047502 3.555228 4.728215 0.000000 5.743785 12.274801 3.211909 2.083185 6.763175 4.997640 5.976184 6.100444 3.079826 2.197286 4.387790 1.092128 3.587305 3.182019 4.792217 3.495518 5.678390 4.624954 5.601935 5.101946 6.515395 7.979621 8.925648 8.469438 10.201153 9.799185 10.575558 2.376474 4.461863 5.199164 1.788232 0.000000 5.435454 13.385928 2.660438 3.757271 8.802684 5.845226 6.922509 7.682078 3.798702 2.153222 4.532968 2.816946 4.962883 1.093361 5.633686 5.818338 6.888619 7.045534 7.507890 6.407704 7.886677 9.707840 10.566619 10.016288 11.639069 11.133839 11.882511 3.066918 4.147800 4.857193 2.511972 3.610631 0.000000 4.691293 12.429193 2.701325 4.409812 8.082351 6.362266 7.187752 8.329961 4.042955 2.153132 5.011264 3.510430 4.752431 1.092560 5.048419 5.696104 6.146468 6.700670 6.892104 7.161611 8.278162 8.900259 9.580893 9.339085 10.612320 10.386422 10.966882 2.480601 4.977188 5.080727 3.715947 4.097156 1.779761 0.000000 5.921489 13.374941 3.363212 4.168617 8.448991 6.727881 7.712596 8.421689 4.383603 2.143323 5.539297 2.856368 5.144356 1.093732 5.808344 5.728247 6.847060 6.784154 7.281481 7.235200 8.616916 9.470057 10.188601 10.017007 11.354085 11.193425 11.799285 2.508248 5.393762 5.930452 2.863857 3.128348 1.777111 1.771497 0.000000 4.911986 9.964852 3.818000 2.306761 4.498941 3.510717 3.965023 4.083029 2.695933 3.793149 3.680844 3.124427 2.136662 5.278118 3.364423 1.081441 3.854868 2.137221 3.374185 3.594270 4.236330 5.679091 6.834747 5.980230 8.058976 7.343784 8.261236 3.612943 4.321765 4.437081 4.025928 2.936978 5.726101 5.883658 5.620246 0.000000 2.783041 5.882382 5.100197 5.841504 2.690359 5.448629 4.848544 6.682112 4.739657 5.731257 5.265442 6.439061 3.418896 6.858904 2.149680 3.854883 1.081454 3.398685 2.155125 6.497853 5.708804 2.659815 3.425322 2.911069 4.219277 3.804455 4.359149 5.123730 6.307136 4.890308 7.437000 6.646113 7.537720 6.627128 7.512018 4.936300 0.000000 5.622414 8.286376 5.696933 4.720989 2.573019 5.171513 4.980151 5.305787 4.693841 5.692100 5.573074 5.383934 3.424280 7.152359 3.856274 2.158799 3.393977 1.083082 2.143926 5.353473 5.046263 3.859731 4.909796 4.429584 6.182143 5.806375 6.540900 5.115222 6.442111 6.028128 6.379800 5.005559 7.805819 7.534211 7.425368 2.479164 4.288947 0.000000 6.116832 11.918631 4.580676 2.938610 7.542923 2.131673 3.237055 2.154896 3.452656 5.174012 2.850336 4.203225 4.243461 6.270214 5.374567 4.306500 6.332434 5.435422 6.343536 1.078467 3.160553 8.365716 9.699582 8.085477 10.672514 9.224064 10.443160 5.771703 2.705974 3.813078 4.267091 4.719490 6.027934 7.009289 6.877963 3.777526 7.257207 5.832679 0.000000 5.917105 8.653657 6.505342 5.640875 5.913893 3.136323 2.101222 2.155162 5.222110 7.464068 4.478537 7.062673 4.833901 8.816282 5.095179 4.743959 5.290862 4.937063 5.198562 3.144586 1.079411 6.134177 7.500245 5.284300 8.082766 6.077373 7.448178 7.589877 5.182416 4.645979 7.624339 7.433740 8.894871 9.186982 9.574009 4.944081 5.861168 5.279896 4.174245 0.000000 6.555247 4.890310 8.350647 8.603330 2.580898 8.622660 7.945246 9.234068 7.903076 8.506265 8.699371 9.012201 6.390762 9.640034 5.571501 6.034377 4.221012 4.827451 3.741873 9.345871 8.365031 2.143407 1.083280 3.399438 2.158689 3.879106 3.389523 7.602305 9.742011 8.551575 10.102662 8.785441 10.522373 9.458470 9.966837 6.916794 3.843838 4.938807 10.069555 8.228479 0.000000 4.981915 4.883323 6.905365 6.811796 2.675550 5.485452 4.393029 5.725191 5.983386 7.644245 6.068829 7.832216 4.666802 9.007174 3.988438 4.492513 3.024292 3.664414 2.801442 6.160495 4.592123 2.153294 3.403417 1.083193 3.882242 2.151987 3.387732 7.200535 7.140960 5.873074 8.781343 7.957926 9.533088 9.030391 9.664792 5.347986 3.010937 4.068445 7.124506 4.201731 4.288496 0.000000 7.729659 2.872842 10.084883 10.539611 4.524349 10.028833 9.112073 10.586140 9.652011 10.473538 10.180354 11.082841 8.179215 11.561616 7.132112 8.018848 5.782870 6.861519 5.623652 10.844404 9.512047 3.390332 2.152933 3.881741 1.082667 3.408600 2.154339 9.645092 11.256768 9.830745 12.152924 10.993349 12.383442 11.257638 12.011182 8.971607 5.063312 7.046683 11.701054 9.165207 2.493738 4.964903 0.000000 6.428593 2.870150 8.905427 9.117766 4.570992 7.483160 6.238998 7.699777 8.135328 9.768736 8.027656 10.129318 6.898015 11.021726 5.958613 6.917645 4.960123 6.086614 5.033780 8.238990 6.429062 3.389795 3.878560 2.150490 3.407807 1.082613 2.154851 9.315516 9.077889 7.593535 11.061057 10.328441 11.535804 10.882756 11.745186 7.811052 4.447292 6.456538 9.269258 5.807036 4.961715 2.482753 4.300624 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999197 0.0818965 0.0746923 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466183009 -2044.97466183 1 2.038184546871e+03 -1.029837868467e+04 3.470319111837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6238 268.14 0.0250 0.000 103 107 -0.12565 104 107 0.10926 105 106 0.66601 -2044.80473941 2 Singlet-A 4.9001 253.02 0.4224 0.000 105 107 0.68002 105 108 -0.10973 3 Singlet-A 4.9819 248.87 0.0265 0.000 101 107 0.18836 103 106 -0.11850 103 109 -0.12250 104 106 -0.20023 104 107 -0.19962 104 109 0.11484 105 107 0.12576 105 108 0.55332 4 Singlet-A 5.2835 234.66 0.0079 0.000 103 106 0.16155 104 106 0.51822 104 107 0.14946 105 108 0.31755 105 109 0.26687 5 Singlet-A 5.3741 230.71 0.0078 0.000 103 106 -0.12851 103 107 0.21003 104 106 -0.21029 104 107 0.14770 105 108 -0.11467 105 109 0.56924 6 Singlet-A 5.4748 226.46 0.0351 0.000 101 107 0.10565 103 106 0.13857 103 107 -0.18389 103 108 -0.19626 104 106 -0.22249 104 107 0.41069 104 108 -0.32038 105 106 -0.17524 105 108 0.11361 7 Singlet-A 5.5752 222.39 0.0452 0.000 103 106 0.21429 103 107 0.11956 104 110 0.12855 105 110 0.61540 8 Singlet-A 5.5909 221.76 0.1644 0.000 103 106 0.47446 103 107 0.21576 103 108 0.12184 104 106 -0.19535 104 108 0.15804 105 110 -0.29769 9 Singlet-A 5.6869 218.02 0.0056 0.000 101 106 0.12670 102 106 -0.11748 103 106 -0.17647 103 107 0.13771 104 107 0.32654 104 108 0.26251 104 109 0.17202 105 109 -0.11632 105 111 0.35847 105 113 0.16517 10 Singlet-A 5.6997 217.53 0.0108 0.000 102 106 0.10565 103 106 0.15598 104 107 -0.21270 104 108 -0.24061 105 109 0.11515 105 111 0.46533 105 112 -0.10097 105 113 0.21574 PT67780.900S Tue Jul 20 10:42:13 2021 GINC-DEPAZ12 PAULAPLA 20-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9746618 RMSD=4.640e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0592434582 0.7376296624 -2.3158912992 0 -7.0539159066 0.1158421195 -1.5209933195 0 3.7820615202 0.8691756191 -0.8819324841 0 3.9877279879 -0.1690713105 1.1135170486 0 -2.1628008895 1.1842430149 1.6199586895 0 2.5774619261 -2.4947070799 -0.0226823186 0 1.279099366 -2.8284702145 -0.2570014352 0 2.0936247228 -3.9996025478 1.4930319109 0 3.1647238705 -0.0865167379 -0.0492823574 0 4.3092097656 1.8822634623 0.0056270834 0 3.2362889757 -1.4408643207 -0.7753216148 0 4.7663336453 1.0434892731 1.2048995651 0 1.7314927255 0.3028980292 0.344860933 0 5.3961028885 2.658042588 -0.7008028286 0 0.7376142071 0.6510256233 -0.5785551996 0 1.3516742461 0.2538627366 1.6905487681 0 -0.5651598324 0.9439035408 -0.1913829943 0 0.0557897356 0.529458748 2.1068111843 0 -0.9015432465 0.8692928837 1.1578531124 0 3.0404379672 -3.1980184313 1.0271721828 0 1.038341694 -3.7341601154 0.6737184829 0 -3.2744358224 0.9155313289 0.8329693778 0 -4.2294214875 1.91876674 0.7115582727 0 -3.4666766128 -0.3355825527 0.2499662654 0 -5.3977270879 1.6743227859 -0.007323671 0 -4.6278348451 -0.5804340212 -0.4770005501 0 -5.5800309896 0.4280955114 -0.5970545381 0 3.4875154107 2.5450710591 0.3001756132 0 4.2875658309 -1.696177007 -0.903464585 0 2.7588547114 -1.3746064146 -1.7495000872 0 5.8245274499 0.7769274548 1.1364252693 0 4.569628542 1.5357674954 2.1597365263 0 6.1917384958 1.9863807312 -1.0343772469 0 4.9899448961 3.1863763591 -1.5665897958 0 5.8248170812 3.3975806768 -0.0185003067 0 2.0953972489 -0.0242955157 2.4247272834 0 -1.3059747726 1.2178515928 -0.930090083 0 -0.2208623321 0.4770241395 3.1526504685 0 4.0463601534 -3.0929418088 1.4015656249 0 0.0786910373 -4.2205650426 0.7609506244 0 -4.0564783281 2.8811585018 1.1778080201 0 -2.7164713705 -1.1093588602 0.3584481781 0 -6.1484213044 2.4478705472 -0.1085681087 0 -4.7890440157 -1.547396655 -0.9363980337 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2744.9566927799 44 44 44 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 -0.0522960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175686 0.000000 3.080143 10.880915 0.000000 4.599888 11.355163 2.258777 0.000000 5.106070 5.910166 6.457563 6.317986 0.000000 4.244031 10.090755 3.674926 2.947606 6.221176 0.000000 4.123643 8.927810 4.508652 4.035764 5.609949 1.360900 0.000000 6.165972 10.473716 5.674176 4.290062 6.708616 2.190022 2.257791 0.000000 3.201528 10.326058 1.409879 1.426974 5.725707 2.478904 3.334222 4.340303 0.000000 4.154746 11.600493 1.446373 2.353454 6.706730 4.707188 5.607277 6.458912 2.277929 0.000000 3.443649 10.433967 2.376030 2.397880 6.463647 1.452964 2.454526 3.605309 1.538347 3.578298 0.000000 5.121722 12.165908 2.313881 1.443912 6.942981 4.337851 5.412026 5.714820 2.327024 1.533218 3.526234 0.000000 2.778581 8.983307 2.455713 2.429853 4.191440 2.945734 3.220616 4.467768 1.536602 3.042055 2.561236 3.240124 0.000000 5.010474 12.733360 2.416192 3.642506 8.043323 5.912310 6.873754 7.748775 3.596684 1.510700 4.633723 2.575867 4.479898 0.000000 1.768978 7.866546 3.067293 3.754851 3.678341 3.686417 3.536028 5.268641 2.591324 3.822762 3.264674 4.423270 1.400602 5.073912 0.000000 4.046123 8.999278 3.592082 2.731413 3.636224 3.462998 3.646779 4.322207 2.535748 3.773283 3.536155 3.538257 1.399122 5.277883 2.384039 0.000000 2.682307 6.675141 4.402360 4.865210 2.427175 4.661392 4.199572 5.860430 3.872208 4.967777 4.525386 5.512200 2.443984 6.223699 1.390288 2.773459 0.000000 4.539885 7.992494 4.788851 4.115181 2.363877 4.476511 4.284832 5.004188 3.833228 4.933218 4.722757 4.823577 2.442085 6.397852 2.773239 1.388720 2.416410 0.000000 3.991105 6.752451 5.108510 4.998514 1.379676 4.981329 4.520007 5.726213 4.348020 5.431913 5.118168 5.670748 2.813297 6.805481 2.397831 2.395727 1.392537 1.390142 0.000000 5.530871 10.925694 4.553763 3.174797 6.828565 1.345804 2.210878 1.325148 3.294790 5.335035 2.524863 4.582651 3.799382 6.544349 4.764084 3.899676 5.625009 4.895695 5.665626 0.000000 5.379136 9.226262 5.580210 4.647812 5.944188 2.095259 1.320787 1.362115 4.283636 6.533693 3.491403 6.083257 4.109312 7.857458 4.570392 4.127523 5.020348 4.604086 5.018896 2.102562 0.000000 5.359827 4.523838 7.262038 7.348067 1.388269 6.826901 5.995020 7.308235 6.576112 7.689652 7.108357 8.050384 5.066842 8.975915 4.261327 4.751225 2.896598 3.586381 2.395476 7.539008 6.343898 0.000000 6.207295 4.026486 8.235576 8.487767 2.373950 8.145644 7.336087 8.695902 7.698924 8.567841 8.320743 9.051691 6.186921 9.756639 5.286114 5.905841 3.897753 4.715924 3.517861 8.895615 7.726988 1.390403 0.000000 5.312190 4.025962 7.434840 7.506104 2.426281 6.423999 5.384598 6.774010 6.642820 8.089682 6.870416 8.402154 5.238094 9.402905 4.397261 5.063519 3.201667 4.074793 2.975885 7.151233 5.659071 1.393605 2.424240 0.000000 6.920935 2.731853 9.256442 9.630221 3.654172 8.999149 8.057139 9.516556 8.741732 9.709172 9.210887 10.255514 7.268467 10.860727 6.246267 7.103161 4.890920 5.959960 4.713956 9.798598 8.434363 2.406288 1.393371 2.799084 0.000000 6.120594 2.731408 8.543518 8.770797 3.686152 7.469079 6.324076 7.794213 7.819902 9.282703 7.916677 9.680719 6.472772 10.536467 5.505892 6.414737 4.348622 5.462992 4.319688 8.241158 6.586023 2.405332 2.795963 1.391661 2.428427 0.000000 6.865142 1.767343 9.376806 9.737796 4.142990 8.684317 7.600561 9.102635 8.776994 10.013736 9.014005 10.520124 7.373009 11.200846 6.321604 7.301508 5.057624 6.251691 5.016234 9.492065 7.920991 2.756507 2.399732 2.401440 1.390719 1.392201 0.000000 4.000894 10.969940 2.071898 2.877204 5.959845 5.131452 5.836308 6.796954 2.674242 1.096017 4.136120 2.169942 2.848324 2.158107 3.452757 3.427038 4.385150 4.370740 4.775739 5.806159 6.750313 6.975905 7.753232 7.527382 8.933101 8.731076 9.354518 0.000000 4.282573 11.501911 2.614772 2.547581 7.501448 2.082759 3.278852 3.982756 2.140422 3.692174 1.089398 3.490013 3.476798 4.497683 4.268147 4.376188 5.570102 5.650057 6.144715 2.745581 4.147088 8.186580 9.392294 7.956752 10.294087 8.995061 10.098311 4.480738 0.000000 2.769660 9.927946 2.614227 3.340705 6.490274 2.066260 2.555572 4.224589 2.171323 4.011393 1.086903 4.313425 2.873298 4.931237 3.091878 4.057833 4.341922 5.079681 5.185200 3.333771 3.794687 6.950861 8.107966 6.620776 8.880370 7.537450 8.609000 4.482855 1.776553 0.000000 5.884553 13.166367 2.872968 2.066221 8.012311 4.752952 5.966695 6.071412 3.037432 2.190128 3.907986 1.093397 4.195737 2.664123 5.369702 4.537297 6.528327 5.855017 6.726739 4.854203 6.593298 9.105077 10.127497 9.399466 11.316027 10.662901 11.540823 3.047502 3.555228 4.728215 0.000000 5.743785 12.274801 3.211909 2.083185 6.763175 4.997640 5.976184 6.100444 3.079826 2.197286 4.387790 1.092128 3.587305 3.182019 4.792217 3.495518 5.678390 4.624954 5.601935 5.101946 6.515395 7.979621 8.925648 8.469438 10.201153 9.799185 10.575558 2.376474 4.461863 5.199164 1.788232 0.000000 5.435454 13.385928 2.660438 3.757271 8.802684 5.845226 6.922509 7.682078 3.798702 2.153222 4.532968 2.816946 4.962883 1.093361 5.633686 5.818338 6.888619 7.045534 7.507890 6.407704 7.886677 9.707840 10.566619 10.016288 11.639069 11.133839 11.882511 3.066918 4.147800 4.857193 2.511972 3.610631 0.000000 4.691293 12.429193 2.701325 4.409812 8.082351 6.362266 7.187752 8.329961 4.042955 2.153132 5.011264 3.510430 4.752431 1.092560 5.048419 5.696104 6.146468 6.700670 6.892104 7.161611 8.278162 8.900259 9.580893 9.339085 10.612320 10.386422 10.966882 2.480601 4.977188 5.080727 3.715947 4.097156 1.779761 0.000000 5.921489 13.374941 3.363212 4.168617 8.448991 6.727881 7.712596 8.421689 4.383603 2.143323 5.539297 2.856368 5.144356 1.093732 5.808344 5.728247 6.847060 6.784154 7.281481 7.235200 8.616916 9.470057 10.188601 10.017007 11.354085 11.193425 11.799285 2.508248 5.393762 5.930452 2.863857 3.128348 1.777111 1.771497 0.000000 4.911986 9.964852 3.818000 2.306761 4.498941 3.510717 3.965023 4.083029 2.695933 3.793149 3.680844 3.124427 2.136662 5.278118 3.364423 1.081441 3.854868 2.137221 3.374185 3.594270 4.236330 5.679091 6.834747 5.980230 8.058976 7.343784 8.261236 3.612943 4.321765 4.437081 4.025928 2.936978 5.726101 5.883658 5.620246 0.000000 2.783041 5.882382 5.100197 5.841504 2.690359 5.448629 4.848544 6.682112 4.739657 5.731257 5.265442 6.439061 3.418896 6.858904 2.149680 3.854883 1.081454 3.398685 2.155125 6.497853 5.708804 2.659815 3.425322 2.911069 4.219277 3.804455 4.359149 5.123730 6.307136 4.890308 7.437000 6.646113 7.537720 6.627128 7.512018 4.936300 0.000000 5.622414 8.286376 5.696933 4.720989 2.573019 5.171513 4.980151 5.305787 4.693841 5.692100 5.573074 5.383934 3.424280 7.152359 3.856274 2.158799 3.393977 1.083082 2.143926 5.353473 5.046263 3.859731 4.909796 4.429584 6.182143 5.806375 6.540900 5.115222 6.442111 6.028128 6.379800 5.005559 7.805819 7.534211 7.425368 2.479164 4.288947 0.000000 6.116832 11.918631 4.580676 2.938610 7.542923 2.131673 3.237055 2.154896 3.452656 5.174012 2.850336 4.203225 4.243461 6.270214 5.374567 4.306500 6.332434 5.435422 6.343536 1.078467 3.160553 8.365716 9.699582 8.085477 10.672514 9.224064 10.443160 5.771703 2.705974 3.813078 4.267091 4.719490 6.027934 7.009289 6.877963 3.777526 7.257207 5.832679 0.000000 5.917105 8.653657 6.505342 5.640875 5.913893 3.136323 2.101222 2.155162 5.222110 7.464068 4.478537 7.062673 4.833901 8.816282 5.095179 4.743959 5.290862 4.937063 5.198562 3.144586 1.079411 6.134177 7.500245 5.284300 8.082766 6.077373 7.448178 7.589877 5.182416 4.645979 7.624339 7.433740 8.894871 9.186982 9.574009 4.944081 5.861168 5.279896 4.174245 0.000000 6.555247 4.890310 8.350647 8.603330 2.580898 8.622660 7.945246 9.234068 7.903076 8.506265 8.699371 9.012201 6.390762 9.640034 5.571501 6.034377 4.221012 4.827451 3.741873 9.345871 8.365031 2.143407 1.083280 3.399438 2.158689 3.879106 3.389523 7.602305 9.742011 8.551575 10.102662 8.785441 10.522373 9.458470 9.966837 6.916794 3.843838 4.938807 10.069555 8.228479 0.000000 4.981915 4.883323 6.905365 6.811796 2.675550 5.485452 4.393029 5.725191 5.983386 7.644245 6.068829 7.832216 4.666802 9.007174 3.988438 4.492513 3.024292 3.664414 2.801442 6.160495 4.592123 2.153294 3.403417 1.083193 3.882242 2.151987 3.387732 7.200535 7.140960 5.873074 8.781343 7.957926 9.533088 9.030391 9.664792 5.347986 3.010937 4.068445 7.124506 4.201731 4.288496 0.000000 7.729659 2.872842 10.084883 10.539611 4.524349 10.028833 9.112073 10.586140 9.652011 10.473538 10.180354 11.082841 8.179215 11.561616 7.132112 8.018848 5.782870 6.861519 5.623652 10.844404 9.512047 3.390332 2.152933 3.881741 1.082667 3.408600 2.154339 9.645092 11.256768 9.830745 12.152924 10.993349 12.383442 11.257638 12.011182 8.971607 5.063312 7.046683 11.701054 9.165207 2.493738 4.964903 0.000000 6.428593 2.870150 8.905427 9.117766 4.570992 7.483160 6.238998 7.699777 8.135328 9.768736 8.027656 10.129318 6.898015 11.021726 5.958613 6.917645 4.960123 6.086614 5.033780 8.238990 6.429062 3.389795 3.878560 2.150490 3.407807 1.082613 2.154851 9.315516 9.077889 7.593535 11.061057 10.328441 11.535804 10.882756 11.745186 7.811052 4.447292 6.456538 9.269258 5.807036 4.961715 2.482753 4.300624 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999197 0.0818965 0.0746923 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= 1222 RedAO= T EigKep= 1.15D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.45D-07 NBFU= 1216 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= 1337 1337 1337 1337 1337 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97952022891 -2045.06279376585 -0.083273536932 -2045.06270338090 0.000090384941 -2045.06332002163 -0.000616640729 -2045.06337893443 -0.000058912798 -2045.06338645377 -0.000007519339 -2045.06338719766 -0.000000743889 -2045.06338725123 -0.000000053571 -2045.06338725902 -0.000000007793 -2045.06338725945 -0.000000000426 -2045.06338726000 -0.000000000553 -2045.06338725975 0.000000000252 -2045.06338726 12 2.037770112247e+03 -1.029850939565e+04 3.470775532013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT58814.200S Tue Jul 20 11:43:36 2021 GINC-DEPAZ12 PAULAPLA 20-Jul-2021 0 Single Point difenoconazole_RS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0633873 RMSD=4.527e-09 Dipole=1.8671159,1.794352,0.6290244 Quadrupole=10.454706,-3.7963989,-6.658307,6.0256028,-0.8270968,8.1626387 PG=C01 [X(C19H17Cl2N3O3)] 0 1.0592434582 0.7376296624 -2.3158912992 0 -7.0539159066 0.1158421195 -1.5209933195 0 3.7820615202 0.8691756191 -0.8819324841 0 3.9877279879 -0.1690713105 1.1135170486 0 -2.1628008895 1.1842430149 1.6199586895 0 2.5774619261 -2.4947070799 -0.0226823186 0 1.279099366 -2.8284702145 -0.2570014352 0 2.0936247228 -3.9996025478 1.4930319109 0 3.1647238705 -0.0865167379 -0.0492823574 0 4.3092097656 1.8822634623 0.0056270834 0 3.2362889757 -1.4408643207 -0.7753216148 0 4.7663336453 1.0434892731 1.2048995651 0 1.7314927255 0.3028980292 0.344860933 0 5.3961028885 2.658042588 -0.7008028286 0 0.7376142071 0.6510256233 -0.5785551996 0 1.3516742461 0.2538627366 1.6905487681 0 -0.5651598324 0.9439035408 -0.1913829943 0 0.0557897356 0.529458748 2.1068111843 0 -0.9015432465 0.8692928837 1.1578531124 0 3.0404379672 -3.1980184313 1.0271721828 0 1.038341694 -3.7341601154 0.6737184829 0 -3.2744358224 0.9155313289 0.8329693778 0 -4.2294214875 1.91876674 0.7115582727 0 -3.4666766128 -0.3355825527 0.2499662654 0 -5.3977270879 1.6743227859 -0.007323671 0 -4.6278348451 -0.5804340212 -0.4770005501 0 -5.5800309896 0.4280955114 -0.5970545381 0 3.4875154107 2.5450710591 0.3001756132 0 4.2875658309 -1.696177007 -0.903464585 0 2.7588547114 -1.3746064146 -1.7495000872 0 5.8245274499 0.7769274548 1.1364252693 0 4.569628542 1.5357674954 2.1597365263 0 6.1917384958 1.9863807312 -1.0343772469 0 4.9899448961 3.1863763591 -1.5665897958 0 5.8248170812 3.3975806768 -0.0185003067 0 2.0953972489 -0.0242955157 2.4247272834 0 -1.3059747726 1.2178515928 -0.930090083 0 -0.2208623321 0.4770241395 3.1526504685 0 4.0463601534 -3.0929418088 1.4015656249 0 0.0786910373 -4.2205650426 0.7609506244 0 -4.0564783281 2.8811585018 1.1778080201 0 -2.7164713705 -1.1093588602 0.3584481781 0 -6.1484213044 2.4478705472 -0.1085681087 0 -4.7890440157 -1.547396655 -0.9363980337