Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization difenoconazole_RS CONF152 octanol EM64L-G16RevC.01 20-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-2557155/Gau-23446.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557155/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF15 #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 CONF152 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 1.7341 1.732 1.3916 1.4256 1.4049 1.4184 1.3593 1.3662 1.3337 1.4384 1.3361 1.3083 1.3097 1.3475 1.5381 1.5266 1.5183 1.5065 1.0978 1.0885 1.0901 1.096 1.0908 1.3937 1.3922 1.09 1.0905 1.0909 1.3844 1.3847 1.081 1.3869 1.0821 1.387 1.0819 1.0791 1.079 1.3873 1.3885 1.3853 1.0824 1.386 1.0825 1.3857 1.0815 1.3861 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 107.2571 109.0516 121.9689 121.8892 109.81 128.0105 102.6228 102.5044 106.6703 108.791 111.1128 108.3319 111.4187 110.3852 101.0873 110.1495 109.9246 115.1211 110.2298 109.974 112.1526 107.78 109.5181 109.6497 109.7295 107.9014 103.7451 110.2731 109.7547 111.5497 112.8401 108.6043 123.6373 119.4364 116.6868 111.3949 109.7036 111.3742 107.5114 108.628 108.0944 121.8755 116.1663 121.9449 122.6804 119.1506 118.1593 119.6398 120.5709 119.7788 118.945 119.4388 121.605 115.7463 124.0714 120.0885 110.1313 123.0517 126.8122 114.9256 121.8241 123.2489 116.7958 122.5811 120.5027 119.938 120.0476 120.0104 119.5689 121.169 119.2597 119.4363 119.7978 120.7655 119.7335 119.6151 120.6484 119.5955 119.5883 120.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -27.7897 -144.4496 93.8285 35.1392 157.3282 -81.3373 7.4828 124.4477 -113.9412 14.0469 -105.5215 134.8733 153.7213 -29.8084 139.4581 -44.5175 -174.9333 -0.6586 72.8423 -166.3714 -49.2324 -100.3163 20.47 137.609 0.8325 -179.9108 174.661 -6.0823 0.293 -179.2916 -0.5989 -179.8207 0.1851 179.763 -73.0139 167.2862 48.9402 171.3946 51.6947 -66.6513 49.1501 -70.5498 171.1042 -166.0858 19.7287 -47.2838 138.5307 73.127 -101.0585 -29.4124 89.2807 -148.1362 -148.0701 -29.377 93.206 86.839 -154.4679 -31.8849 65.4187 -175.6623 -56.0303 178.8899 -62.1911 57.4408 -55.8863 63.0327 -177.3353 2.9624 -175.6604 177.2953 -1.3276 175.0888 -3.7544 0.5057 -178.3375 -177.236 1.5874 1.461 -179.7156 0.1743 -178.6269 179.0284 0.2272 175.8982 -0.7228 -2.9346 -179.5556 -176.3977 -0.0723 2.3765 178.7018 175.7664 -3.5101 -0.3457 -179.6222 -176.1977 3.2338 -0.3167 179.1148 0.7124 -179.5347 179.9892 -0.258 0.6037 179.9864 -178.8388 0.544 179.8575 -0.4256 0.1071 179.824 179.4817 -0.2352 0.1054 -179.6115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2748.6731458558 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.84D-07 NBFU= 709 Berny optimization. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00288 0.00482 0.00721 0.00854 0.01253 0.01561 0.01675 0.01836 0.01954 0.02211 0.02245 0.02251 0.02254 0.02260 0.02263 0.02270 0.02271 0.02275 0.02275 0.02280 0.02281 0.02284 0.02319 0.02412 0.02536 0.02635 0.02695 0.03188 0.03881 0.04093 0.04522 0.04651 0.05173 0.05460 0.05635 0.05810 0.05907 0.05964 0.06484 0.08251 0.09075 0.09599 0.10512 0.11112 0.12192 0.13158 0.14756 0.15388 0.15582 0.15956 0.15971 0.15997 0.16001 0.16003 0.16005 0.16011 0.16013 0.16044 0.16073 0.17050 0.19686 0.20227 0.21690 0.21872 0.22152 0.22556 0.23096 0.23257 0.23483 0.23837 0.24591 0.24789 0.24923 0.24997 0.25579 0.26934 0.27278 0.28214 0.29873 0.31330 0.31673 0.32320 0.33588 0.33959 0.34120 0.34715 0.34733 0.34770 0.34818 0.34837 0.35226 0.35685 0.35712 0.35750 0.35777 0.35804 0.35817 0.35936 0.36104 0.36162 0.37495 0.38648 0.40340 0.41154 0.41377 0.42278 0.43539 0.43655 0.43758 0.45444 0.47512 0.47561 0.47704 0.47943 0.48136 0.48211 0.49058 0.50354 0.51779 0.52631 0.53821 0.54451 0.58337 0.60241 0.66582 -6.29076390e-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 3.34358 3.33935 2.66492 2.73557 2.70602 2.72489 2.60405 2.62655 2.57022 2.74495 2.54456 2.49672 2.50318 2.57386 2.91416 2.90285 2.87807 2.85443 2.07222 2.05574 2.05807 2.06921 2.06158 2.64849 2.64268 2.06464 2.06664 2.06581 2.62596 2.62618 2.04444 2.63067 2.04507 2.63077 2.04493 2.03890 2.03998 2.62580 2.63212 2.63395 2.04699 2.62971 2.04720 2.62796 2.04592 2.63155 2.04599 1.86428 1.89429 2.08583 2.12912 1.91154 2.23919 1.79271 1.79563 1.85289 1.88900 1.93998 1.87633 1.93821 1.96271 1.76091 1.91058 1.89773 2.02404 1.92309 1.93685 1.97284 1.88441 1.90452 1.90380 1.88973 1.90790 1.81273 1.90859 1.89731 1.94431 1.97706 1.91974 2.17297 2.07368 2.03499 1.92991 1.91536 1.92932 1.88917 1.90083 1.89847 2.13222 2.02012 2.13080 2.14145 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0.00004 0.00004 0.00004 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 0.00008 0.00010 0.00004 0.00005 -0.00007 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00006 -0.00004 -0.00006 -0.00003 -0.00004 -0.00001 0.00008 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 3.34357 3.33935 2.66493 2.73557 2.70603 2.72488 2.60406 2.62653 2.57021 2.74496 2.54457 2.49672 2.50317 2.57385 2.91416 2.90284 2.87808 2.85443 2.07222 2.05574 2.05807 2.06921 2.06158 2.64849 2.64268 2.06464 2.06664 2.06581 2.62597 2.62617 2.04444 2.63066 2.04507 2.63077 2.04493 2.03890 2.03998 2.62580 2.63212 2.63394 2.04699 2.62971 2.04719 2.62796 2.04592 2.63155 2.04599 1.86430 1.89431 2.08584 2.12911 1.91153 2.23921 1.79272 1.79564 1.85289 1.88899 1.93998 1.87635 1.93821 1.96272 1.76092 1.91056 1.89773 2.02404 1.92308 1.93686 1.97282 1.88439 1.90453 1.90382 1.88972 1.90793 1.81274 1.90859 1.89731 1.94430 1.97704 1.91975 2.17296 2.07368 2.03499 1.92991 1.91537 1.92931 1.88917 1.90083 1.89848 2.13224 2.02012 2.13079 2.14145 2.06469 2.07700 2.08322 2.11287 2.08709 2.07398 2.09906 2.11011 2.02360 2.15704 2.10148 1.92349 2.14180 2.21790 2.00136 2.12673 2.15506 2.05737 2.10852 2.11550 2.08656 2.08816 2.10846 2.08497 2.09573 2.10248 2.07780 2.09997 2.10541 2.07912 2.09944 2.10460 2.08148 2.07934 2.12237 -0.51193 -2.52192 1.59770 0.65155 2.79395 -1.37072 0.14063 2.15920 -1.97015 0.25902 -1.81816 2.36883 2.74845 -0.44255 2.16585 -1.03927 -3.06831 -0.00765 1.37984 -2.79583 -0.72383 -1.66451 0.44301 2.51500 0.00864 -3.13274 3.06275 -0.07863 0.00440 -3.13007 -0.00550 3.13586 0.00055 3.13489 -1.27484 2.91191 0.83725 3.01377 0.91734 -1.15732 0.87500 -1.22143 2.98710 -2.94401 0.25956 -0.88535 2.31822 1.21813 -1.86148 -0.54406 1.50849 -2.59939 -2.60554 -0.55299 1.62232 1.45928 -2.77135 -0.59605 1.10724 -3.09310 -0.99911 3.08423 -1.11612 0.97787 -0.98748 1.09535 -3.09384 0.01831 -3.11262 3.09917 -0.03177 3.10917 -0.02211 0.02469 -3.10658 -3.11569 0.02153 0.01589 -3.13009 -0.00175 -3.13578 3.12946 -0.00458 3.10254 0.00867 -0.03474 -3.12860 -3.10560 -0.01553 0.02838 3.11846 3.08018 -0.06134 0.00239 -3.13913 -3.08517 0.05951 -0.00924 3.13544 0.00555 -3.14116 -3.13611 0.00036 0.00797 3.14110 -3.13672 -0.00359 3.13570 -0.00677 -0.00075 3.13996 3.14067 -0.00004 0.00757 -3.13314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001176 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.741471e-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 1.7693 1.7671 1.4102 1.4476 1.432 1.4419 1.378 1.3899 1.3601 1.4526 1.3465 1.3212 1.3246 1.362 1.5421 1.5361 1.523 1.5105 1.0966 1.0879 1.0891 1.095 1.0909 1.4015 1.3984 1.0926 1.0936 1.0932 1.3896 1.3897 1.0819 1.3921 1.0822 1.3921 1.0821 1.0789 1.0795 1.3895 1.3929 1.3938 1.0832 1.3916 1.0833 1.3907 1.0827 1.3926 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 106.8153 108.5351 119.5092 121.9894 109.5231 128.2963 102.7149 102.8821 106.1628 108.2316 111.1528 107.506 111.0514 112.4552 100.8928 109.468 108.732 115.9691 110.1847 110.9731 113.0352 107.9687 109.1211 109.0797 108.2735 109.3149 103.8618 109.354 108.7078 111.4005 113.2774 109.9928 124.5018 118.8133 116.5961 110.5759 109.7423 110.542 108.2415 108.9097 108.7745 122.1674 115.7444 122.0857 122.6961 118.2984 119.0029 119.3599 121.0582 119.5814 118.831 120.2663 120.9013 115.9429 123.591 120.4054 110.2076 122.7161 127.0764 114.6701 121.8528 123.4757 117.8807 120.8068 121.2097 119.5511 119.6431 120.8058 119.4601 120.0763 120.4634 119.0492 120.3191 120.6311 119.1241 120.289 120.585 119.2602 119.1368 121.603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.3341 -144.4976 91.5396 37.3335 160.0844 -78.5338 8.0588 123.7147 -112.8803 14.8412 -104.1725 135.7254 157.4893 -25.3403 124.0604 -59.5808 -175.8044 -0.4413 79.0543 -160.1941 -41.4785 -95.3745 25.3772 144.0928 0.4977 -179.4888 175.4857 -4.5008 0.2544 -179.3392 -0.3164 179.6694 0.0307 179.6169 -73.0454 166.8366 47.969 172.6738 52.5557 -66.3118 50.1323 -69.9857 171.1467 -168.6828 14.8661 -50.7295 132.8193 69.7903 -106.6609 -31.1743 86.4281 -148.9361 -149.2894 -31.687 92.9489 83.6085 -158.7891 -34.1533 63.4446 -177.2178 -57.2414 176.7177 -63.9446 56.0317 -56.5743 62.7633 -177.2603 1.044 -178.3457 177.5667 -1.8231 178.1462 -1.265 1.4167 -177.9946 -178.5149 1.2354 0.9116 -179.3381 -0.0991 -179.6673 179.3082 -0.26 177.7659 0.4988 -1.9881 -179.2552 -177.9422 -0.8926 1.6231 178.6727 176.4806 -3.5154 0.1373 -179.8588 -176.7662 3.4107 -0.5295 179.6473 0.3178 -179.9756 -179.6862 0.0204 0.4563 179.9723 -179.7212 -0.2052 179.6628 -0.3883 -0.0429 179.906 179.9474 -0.0016 0.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526732471 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 10.574081 0.000000 4.513759 10.437992 0.000000 2.931437 11.215995 2.243254 0.000000 4.966746 5.853494 6.330750 6.397058 0.000000 4.228853 10.786442 2.979882 3.664549 5.957715 0.000000 5.430241 10.721194 3.030765 4.421087 6.480381 1.333653 0.000000 5.477939 10.113377 4.778877 5.652392 5.635712 2.169146 2.239090 0.000000 3.162330 10.434219 1.391647 1.404916 5.685354 2.470471 3.126356 4.376918 0.000000 4.924838 10.637595 1.425638 2.310983 6.858902 4.359211 4.446709 6.166276 2.268538 0.000000 3.461186 11.320165 2.383598 2.387251 6.305079 1.438365 2.423694 3.565772 1.538133 3.540641 0.000000 4.237514 11.545734 2.273838 1.418402 7.252482 4.616635 5.061740 6.632664 2.299258 1.518343 3.416768 0.000000 2.738985 9.070864 2.407874 2.422995 4.163435 2.855293 3.558387 4.126146 1.526641 3.119536 2.516419 3.353562 0.000000 6.392445 11.419111 2.404536 3.629542 8.149437 5.275115 5.047626 7.033976 3.576720 1.506538 4.572109 2.552883 4.526380 0.000000 1.734083 9.040848 3.714293 2.983918 3.601752 3.609714 4.576364 4.596530 2.574941 4.260598 3.238541 4.128670 1.393723 5.739096 0.000000 3.998491 7.966320 2.747340 3.602359 3.661217 3.271719 3.526245 3.990076 2.521527 3.477384 3.429819 4.210859 1.392239 4.666142 2.371435 0.000000 2.653477 7.976660 4.828318 4.328496 2.325795 4.526705 5.387102 4.947758 3.847767 5.345310 4.464340 5.372532 2.429168 6.793181 1.384412 2.752504 0.000000 4.498315 6.724004 4.126697 4.788623 2.425743 4.253161 4.510773 4.371403 3.816647 4.746196 4.605632 5.446048 2.436683 5.910998 2.766997 1.384659 2.403389 0.000000 3.957343 6.733974 4.991130 5.074998 1.359347 4.792298 5.353128 4.836173 4.331185 5.546416 5.025803 5.931895 2.807995 6.866578 2.395687 2.387491 1.386931 1.387028 0.000000 4.278249 10.418338 4.127503 4.572754 5.416746 1.336128 2.184415 1.309725 3.427390 5.468298 2.494213 5.686750 3.282741 6.491308 3.631353 3.571299 4.219576 4.158888 4.449241 0.000000 6.010543 10.304747 4.166386 5.502628 6.260835 2.062284 1.308344 1.347502 4.155802 5.569203 3.448110 6.241407 4.194108 6.199695 5.027471 3.904696 5.553071 4.537888 5.330271 2.072528 0.000000 6.212936 4.490638 7.004686 7.337219 1.366249 6.895360 7.214294 6.448112 6.580618 7.436763 7.315624 8.021216 5.080161 8.598008 4.749191 4.286875 3.565216 2.920746 2.383504 6.419136 6.926141 0.000000 7.301374 3.986815 8.126346 8.560631 2.345241 7.690406 7.938112 6.873387 7.712392 8.669758 8.289436 9.298065 6.228240 9.789269 5.886264 5.381874 4.662466 4.000789 3.519266 7.043635 7.440063 1.387295 0.000000 6.633431 3.989889 6.935216 7.355049 2.416140 7.396106 7.616862 7.224354 6.699343 7.128821 7.671856 7.810816 5.272095 8.183092 5.125336 4.389439 4.118424 3.156109 2.967214 7.149090 7.489770 1.388520 2.409992 0.000000 8.574542 2.700074 9.066146 9.651349 3.620636 8.833815 8.949890 7.976931 8.796333 9.523516 9.455439 10.266727 7.339294 10.533513 7.109193 6.366343 5.921881 4.996745 4.716931 8.248759 8.425686 2.400378 1.385289 2.783437 0.000000 8.012670 2.700330 8.008243 8.595888 3.665234 8.571495 8.657056 8.273107 7.917242 8.138912 8.912898 8.937277 6.542118 9.052297 6.490534 5.545017 5.502358 4.342185 4.316982 8.332286 8.459965 2.397563 2.776654 1.385994 2.410282 0.000000 8.877011 1.731951 9.003238 9.657117 4.122032 9.219952 9.266784 8.605664 8.876568 9.276609 9.724510 10.095648 7.464142 10.189236 7.357452 6.425178 6.262061 5.126101 5.026696 8.818585 8.883628 2.758692 2.392905 2.397500 1.385704 1.386130 0.000000 4.946196 9.727430 2.074652 2.792448 6.241735 4.846705 4.951186 6.434195 2.704389 1.097761 4.165314 2.159431 3.005806 2.145834 4.058383 3.124425 4.937475 4.206723 5.000281 5.792463 5.922752 6.698214 7.972023 6.250706 8.751069 7.211428 8.405169 0.000000 2.812130 11.666965 3.309914 2.576530 6.312479 2.051822 3.281021 3.878347 2.162578 4.290400 1.088519 3.843285 2.838234 5.432977 3.075102 3.967231 4.291940 4.976927 5.103782 2.620036 4.097457 7.455676 8.412269 7.922013 9.657465 9.228933 10.013279 4.843054 0.000000 4.308344 12.234721 2.560462 2.694431 7.366681 2.074862 2.665362 4.195969 2.164795 3.605408 1.090135 3.409642 3.456269 4.343889 4.257316 4.297848 5.525115 5.555517 6.071301 3.264104 3.842806 8.337675 9.317050 8.628851 10.450820 9.835713 10.675503 4.451442 1.761466 0.000000 4.917715 12.584729 2.789096 2.071345 8.257375 4.936713 5.319849 7.055433 2.940107 2.174661 3.669139 1.096028 4.232753 2.651890 5.014503 5.110037 6.320393 6.404828 6.921014 6.105098 6.580517 9.056020 10.308413 8.877404 11.291900 9.997541 11.141654 3.047549 4.088442 3.331344 0.000000 4.402958 11.543559 3.204249 2.060993 7.393895 5.551663 6.057652 7.501311 3.127994 2.186565 4.346037 1.090831 3.857581 3.112540 4.402959 4.702468 5.534222 5.790111 6.142622 6.524584 7.187651 8.121321 9.455098 7.796388 10.384147 8.896784 10.125310 2.387839 4.627256 4.431554 1.775963 0.000000 6.987153 10.907187 2.725512 4.404663 8.094779 5.452166 4.991852 6.964307 4.055013 2.157731 5.019735 3.493679 4.794151 1.089991 6.096537 4.613859 7.015486 5.764185 6.872961 6.614376 6.018403 8.398517 9.521167 7.930501 10.163824 8.682298 9.771744 2.472746 5.975910 4.863512 3.701726 4.040909 0.000000 6.886515 11.783266 3.343712 4.125317 8.721672 6.269598 6.117990 8.062556 4.357958 2.137006 5.455159 2.823372 5.234338 1.090544 6.333785 5.418235 7.359530 6.587930 7.471457 7.466911 7.268914 9.123329 10.366956 8.583088 11.060528 9.401929 10.611617 2.493347 6.222790 5.226361 2.866842 3.023963 1.758609 0.000000 6.672609 12.328199 2.653485 3.806313 8.830862 5.180177 4.909338 7.031479 3.775850 2.158183 4.440395 2.813306 4.978199 1.090922 6.189919 5.249835 7.348359 6.571561 7.511762 6.478138 6.135819 9.367332 10.522963 9.059969 11.325251 9.972479 11.063840 3.063472 5.309440 3.960635 2.501808 3.548880 1.771395 1.765899 0.000000 4.872686 8.204568 2.366031 3.875541 4.538151 3.316439 3.167844 4.072693 2.697778 3.149655 3.573009 4.208084 2.138497 4.065102 3.356792 1.081022 3.833309 2.121011 3.358529 3.854402 3.629389 4.962236 5.979498 4.922520 6.826070 5.912578 6.786235 2.882666 4.347750 4.239760 5.005844 4.811733 3.821815 4.897694 4.638200 0.000000 2.770996 8.237046 5.802432 5.016760 2.531549 5.334703 6.297489 5.651777 4.720179 6.263259 5.222734 6.117402 3.407477 7.740280 2.147395 3.834565 1.082077 3.382235 2.141305 4.888676 6.408455 3.824826 4.799076 4.496378 6.087541 5.852896 6.523238 5.857324 4.858942 6.277170 7.040443 6.178191 8.023421 8.252965 8.280561 4.915322 0.000000 5.579523 5.952635 4.717178 5.697095 2.723564 4.892936 4.891729 4.709244 4.655157 5.315256 5.414248 6.215104 3.404035 6.298574 3.848341 2.135485 3.393953 1.081881 2.160352 4.775120 4.750631 2.719291 3.615702 2.823241 4.401438 3.766771 4.452869 4.718864 5.890215 6.299729 7.155434 6.570045 5.968287 6.976816 6.997204 2.426585 4.289298 0.000000 3.699192 10.566878 4.699226 4.651366 5.205662 2.126561 3.210972 2.138548 3.724832 5.928813 2.821743 5.921495 3.420908 7.092589 3.342731 3.945747 3.845249 4.378292 4.327455 1.079057 3.131074 6.353383 6.971272 7.187636 8.260500 8.438853 8.908654 6.200889 2.515938 3.681695 6.375023 6.656292 7.323457 8.000129 7.111651 4.468642 4.311288 5.122630 0.000000 7.044161 10.315997 4.828653 6.406084 6.822499 3.102262 2.089247 2.138802 5.040369 6.178348 4.435638 7.012302 5.062160 6.623286 5.962140 4.555394 6.392436 5.076945 5.990056 3.114049 1.079036 7.319840 7.715478 7.841535 8.574158 8.676941 9.012100 6.499905 5.148593 4.720755 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5.914203 5.624639 8.876151 8.998342 3.379529 2.139567 3.864939 1.081516 3.392723 2.150129 9.764732 10.453433 11.264940 12.272220 11.414190 11.100713 12.060505 12.264317 7.712336 6.909294 5.290853 8.878454 9.076950 2.464108 4.947213 0.000000 8.518976 2.851307 8.218379 8.846401 4.547639 9.121800 9.151906 8.992790 8.250731 8.180050 9.368177 9.024796 6.964778 8.982597 7.012885 5.966547 6.143686 4.911775 5.022486 9.016774 9.058704 3.376715 3.858054 2.138169 3.391771 1.081406 2.149198 7.187116 9.742866 10.235007 10.080888 8.904538 8.578739 9.225647 9.960245 6.229976 6.539617 4.335077 9.174634 9.252553 4.940429 2.449486 4.289036 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2748619 0.0778541 0.0759630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.640866 0.000000 4.602598 10.221884 0.000000 3.057710 11.063284 2.272332 0.000000 5.019376 5.909695 6.355676 6.425288 0.000000 4.217021 10.892071 3.007959 3.705533 6.190644 0.000000 5.495091 10.922775 3.134109 4.518198 6.823702 1.360100 0.000000 5.458062 10.409827 4.816041 5.720296 5.991990 2.190882 2.258963 0.000000 3.222070 10.306465 1.410217 1.431964 5.727019 2.498212 3.229868 4.419651 0.000000 5.052976 10.288313 1.447599 2.334751 6.801206 4.407163 4.571183 6.225116 2.294640 0.000000 3.466332 11.311619 2.393230 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2.416129 0.000000 3.993412 6.741698 5.002167 5.087407 1.378005 4.980460 5.653889 5.122049 4.351125 5.489987 5.131933 5.912368 2.816786 6.787548 2.401207 2.394846 1.392089 1.392146 0.000000 4.213792 10.581215 4.131352 4.607074 5.658852 1.346522 2.210668 1.324625 3.430229 5.489560 2.519393 5.722419 3.322629 6.509656 3.648175 3.713003 4.311561 4.364441 4.631488 0.000000 6.058139 10.619779 4.255473 5.604234 6.668983 2.094394 1.321206 1.362026 4.249254 5.684720 3.493466 6.337180 4.377231 6.283424 5.178188 4.233040 5.786430 4.942300 5.680033 2.101002 0.000000 6.275594 4.521499 6.962322 7.313563 1.389909 7.098337 7.532126 6.800581 6.573487 7.295744 7.418674 7.931775 5.073929 8.403361 4.768843 4.254589 3.600752 2.880524 2.391141 6.643760 7.326930 0.000000 7.346244 4.026161 7.912130 8.454409 2.380937 7.738666 8.050235 7.056020 7.579029 8.377865 8.271534 9.105774 6.105543 9.411109 5.847713 5.188376 4.674713 3.807420 3.462158 7.133851 7.627975 1.389511 0.000000 6.693529 4.024820 7.001569 7.351312 2.419681 7.698543 8.083690 7.697155 6.764230 7.064581 7.837978 7.745853 5.345226 8.077996 5.178301 4.481664 4.162560 3.250005 3.025906 7.458797 8.051232 1.392856 2.424153 0.000000 8.620149 2.731097 8.802940 9.504377 3.659140 8.861411 9.039004 8.155715 8.629902 9.167465 9.407523 10.014850 7.200276 10.067314 7.068045 6.151993 5.940305 4.799573 4.668991 8.329516 8.602295 2.404969 1.393824 2.798765 0.000000 8.066614 2.730968 7.985659 8.530418 3.682471 8.819946 9.061752 8.711389 7.916211 7.975666 9.021785 8.787985 6.560841 8.823723 6.519653 5.560996 5.542248 4.363383 4.350637 8.604288 8.973581 2.404809 2.797385 1.391584 2.429564 0.000000 8.916874 1.767109 8.818421 9.519819 4.142754 9.334016 9.487812 8.901837 8.761156 8.969651 9.727144 9.854617 7.378322 9.782555 7.336215 6.293419 6.282160 5.010392 5.006134 8.978248 9.211235 2.754395 2.399798 2.400424 1.390659 1.392555 0.000000 5.031653 9.328733 2.077877 2.783287 6.097503 4.865973 5.079825 6.467598 2.686518 1.096572 4.153345 2.162071 2.953091 2.160972 4.039204 2.975140 4.875348 4.033258 4.863856 5.769772 6.040541 6.475898 7.604951 6.115062 8.328270 6.984491 8.035590 0.000000 2.784836 11.711402 3.317112 2.576118 6.474327 2.065995 3.307753 3.926873 2.158300 4.307749 1.087852 3.859249 2.871548 5.469027 3.111695 4.050364 4.374957 5.095423 5.220969 2.662664 4.141024 7.585706 8.462987 8.078002 9.683045 9.342374 10.059766 4.818263 0.000000 4.327867 12.162745 2.532460 2.675035 7.489472 2.081454 2.647833 4.230319 2.148816 3.594660 1.089083 3.386150 3.476888 4.356479 4.289640 4.351213 5.588463 5.637119 6.154232 3.305567 3.853330 8.408913 9.263223 8.758019 10.355204 9.898482 10.626385 4.412742 1.775744 0.000000 5.072606 12.291355 2.775315 2.079595 8.248102 4.935626 5.338590 7.074188 2.950458 2.176133 3.657643 1.094981 4.243459 2.684079 5.073637 5.063356 6.357682 6.354187 6.903168 6.111639 6.608532 8.969499 10.111369 8.817037 11.029587 9.847904 10.892615 3.057661 4.081639 3.277494 0.000000 4.590639 11.240773 3.229258 2.068447 7.345586 5.596054 6.163926 7.574921 3.157414 2.196112 4.360013 1.090939 3.877907 3.135213 4.473926 4.645852 5.565467 5.713633 6.099648 6.560448 7.300956 8.000610 9.257406 7.672698 10.126635 8.693200 9.856743 2.407707 4.633430 4.403131 1.790524 0.000000 7.075118 10.373237 2.703811 4.422330 7.957703 5.454702 5.059400 6.952988 4.050441 2.152971 5.020522 3.504024 4.756473 1.092559 6.085060 4.485523 6.963344 5.603528 6.749905 6.579586 6.066388 8.155137 9.058836 7.818973 9.611556 8.442777 9.312543 2.484158 5.974350 4.845647 3.721389 4.066344 0.000000 7.055012 11.207979 3.362966 4.179623 8.586486 6.322855 6.221246 8.108782 4.400550 2.143269 5.504796 2.860503 5.234194 1.093618 6.373596 5.304748 7.343274 6.430142 7.359660 7.493105 7.359777 8.869816 9.942969 8.391693 10.535272 9.075472 10.121929 2.511386 6.272311 5.252315 2.940411 3.064125 1.771358 0.000000 6.806857 11.896658 2.654554 3.840893 8.786926 5.221813 4.971730 7.068745 3.809904 2.153015 4.481963 2.813379 4.991309 1.093181 6.234472 5.193841 7.363707 6.497516 7.469361 6.507980 6.192688 9.221828 10.194310 8.999870 10.908447 9.791598 10.706899 3.068992 5.351935 3.979890 2.506923 3.548374 1.778444 1.777805 0.000000 4.912383 8.021027 2.321284 3.839489 4.568210 3.488612 3.497543 4.313379 2.680804 3.028027 3.643860 4.120582 2.135548 3.922967 3.362960 1.081873 3.848729 2.135346 3.372796 3.995003 3.982585 4.926052 5.746023 5.036755 6.555428 5.934671 6.620945 2.697284 4.412030 4.273445 4.911119 4.712750 3.642788 4.728446 4.534875 0.000000 2.797176 8.348820 5.845165 5.076594 2.546944 5.437957 6.488322 5.791818 4.755772 6.285157 5.296183 6.181431 3.423442 7.753459 2.157274 3.849146 1.082204 3.392482 2.143945 4.963134 6.612029 3.880985 4.893777 4.512608 6.192373 5.893440 6.593922 5.815238 4.942340 6.345526 7.103972 6.237396 7.987277 8.261533 8.314063 4.930861 0.000000 5.626304 5.782055 4.712648 5.687516 2.719300 5.148068 5.296167 5.108260 4.675762 5.203769 5.549797 6.141686 3.420141 6.145369 3.859994 2.149009 3.401197 1.082128 2.157871 5.030227 5.240170 2.632966 3.326953 2.920884 4.100880 3.770947 4.268959 4.518819 6.030532 6.403836 7.084678 6.462014 5.770904 6.765250 6.898545 2.459709 4.291002 0.000000 3.553764 10.663876 4.662368 4.649159 5.345457 2.132523 3.237123 2.154530 3.679484 5.900805 2.840496 5.925451 3.367330 7.075026 3.260715 3.975260 3.834290 4.463452 4.398900 1.078940 3.159503 6.482459 7.017725 7.361895 8.301895 8.590495 8.991407 6.105851 2.570808 3.743089 6.372906 6.650819 7.245816 7.989063 7.123980 4.504339 4.294075 5.252314 0.000000 7.111062 10.730258 4.942619 6.522778 7.292203 3.135484 2.101505 2.154642 5.152497 6.324309 4.482209 7.124835 5.274125 6.731696 6.140286 4.928423 6.661462 5.543168 6.391863 3.143035 1.079513 7.799877 7.961023 8.514993 8.815699 9.312786 9.438383 6.666353 5.189218 4.723330 7.361764 8.102518 6.367260 7.814801 6.620913 4.521247 7.507728 5.651726 4.173165 0.000000 7.319027 4.890168 8.129167 8.651627 2.592032 7.543006 7.878399 6.609966 7.703120 8.755292 8.203231 9.433078 6.246026 9.830126 5.911171 5.421230 4.736104 4.099465 3.655215 6.775084 7.317212 2.143128 1.083223 3.399292 2.159298 3.880465 3.389719 8.080351 8.332910 9.217520 10.397410 9.668515 9.496971 10.447635 10.532090 6.015794 4.876390 3.735899 6.610878 7.639914 0.000000 6.120132 4.884625 6.493782 6.642664 2.660727 7.477419 7.945728 7.779279 6.226712 6.394374 7.420065 6.968790 4.868179 7.450058 4.686935 4.168185 3.806287 3.146593 2.898858 7.374954 8.085862 2.150825 3.401835 1.083329 3.882029 2.153769 3.388302 5.406091 7.635083 8.306030 8.056193 6.792392 7.299373 7.678277 8.396337 4.768401 4.182874 3.084276 7.249572 8.637793 4.286181 0.000000 9.486439 2.871553 9.631328 10.422825 4.531695 9.500645 9.608220 8.580296 9.478945 10.074267 10.161537 10.960786 8.068624 10.934088 7.947840 6.997368 6.818012 5.665511 5.561466 8.887700 9.046519 3.389402 2.153707 3.881407 1.082656 3.409405 2.154138 9.271376 10.444142 11.105361 11.954038 11.121525 10.426103 11.441883 11.744965 7.350320 7.039450 4.924548 8.883221 9.166371 2.495120 4.964680 0.000000 8.583361 2.869753 8.279552 8.809231 4.565839 9.436319 9.650894 9.502123 8.307365 8.086797 9.526208 8.909027 7.041014 8.834891 7.071944 6.062957 6.197974 5.005934 5.086106 9.343362 9.668629 3.389821 3.880055 2.151402 3.408820 1.082692 2.155394 7.042319 9.883063 10.346125 9.965265 8.717303 8.452249 8.962386 9.854880 6.353281 6.570194 4.437461 9.359536 10.003712 4.963151 2.486891 4.301132 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594280 0.0780324 0.0758977 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= 729 729 729 729 729 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 2718.0091188535 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 -0.0517668917 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 2712.1825683120 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 -0.0514401607 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 2725.3272957258 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 -0.0522980420 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 2720.0754542125 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 -0.0519140434 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 2723.9501640393 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 -0.0521515152 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 2722.3425368944 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 -0.0520567737 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 2723.5129883229 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 -0.0521226348 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 2723.2891239303 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 -0.0521127550 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 2722.8142467967 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 -0.0520845087 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 2722.3667572818 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 -0.0520533257 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 2722.3097865188 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 -0.0520461789 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 2722.2907204652 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 -0.0520363848 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 2722.5040500306 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 -0.0520314383 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 2722.7146653549 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 -0.0520190357 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 2722.7480255254 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 -0.0520105640 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 2722.8652665108 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 -0.0520040338 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 2722.9486415012 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 -0.0520040500 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 2723.0039497617 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 -0.0520056420 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 2723.0045151795 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 -0.0520057316 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.65D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37627082192 -2044.62740943243 -0.251138610512 -2044.93343362405 -0.306024191615 -2044.95477404437 -0.021340420318 -2044.96741064781 -0.012636603439 -2044.96785951005 -0.000448862242 -2044.96792945221 -0.000069942162 -2044.96793289372 -0.000003441511 -2044.96793318061 -0.000000286892 -2044.96793323192 -0.000000051312 -2044.96793323447 -0.000000002548 -2044.96793323546 -0.000000000992 -2044.96793323557 -0.000000000111 -2044.96793323538 0.000000000197 -2044.96793323535 0.000000000025 -2044.96793323517 0.000000000183 -2044.96793324 16 2.039010652786e+03 -1.030608214611e+04 3.473487498391e+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. 6.97424730e-01 1.74559586e+00 4.96300044e-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 0.006890764 0.004607979 0.013400140 -0.011672035 0.001121815 -0.010108208 0.001665695 -0.010750272 -0.009931064 0.005226873 0.007159802 0.012586503 -0.003506900 -0.000766506 0.011943892 0.004020778 0.007590070 0.008506603 0.009610109 -0.001390838 -0.016675701 -0.011522472 -0.010491684 0.002867767 -0.007244190 -0.007763161 0.006167463 0.001590990 0.008640495 -0.007011987 0.007449730 0.002481118 0.004849386 0.006927705 0.008499347 -0.006991479 -0.000915665 0.001046175 -0.001039503 0.001600536 -0.000064407 -0.003531956 -0.004240942 -0.001985178 -0.004443891 0.000606000 -0.001504264 -0.004743805 -0.002066900 0.001370349 0.003959341 -0.001743344 -0.002564716 -0.004617847 0.007247776 0.001129684 -0.001245189 -0.002100838 0.006181918 0.016308100 -0.004785658 -0.013053137 -0.011259544 -0.005239744 -0.000723004 -0.005484649 -0.000960220 -0.002878270 0.003609238 0.003238388 0.004185194 -0.001069502 -0.003822598 -0.003523996 0.001031982 0.001169811 0.003627736 -0.003496027 0.006007226 -0.000612463 0.005138334 -0.001163511 -0.001095227 0.001421025 -0.000970118 0.001259312 -0.000236202 -0.000224917 0.001251047 -0.002272042 0.000008941 -0.001664194 0.000462777 -0.001205745 0.000615848 0.000978668 -0.001678809 -0.001480669 -0.000568190 0.000249878 0.002494758 -0.000329683 0.000831915 -0.001290861 0.001584816 0.001862740 -0.000091769 -0.000069860 -0.000868886 -0.000062911 -0.000106807 -0.001354889 0.000411264 0.000625919 0.000269874 0.000968309 -0.000290496 -0.000002494 -0.000299801 -0.000568621 0.001332588 -0.000163655 0.000905436 0.001053425 -0.000706627 0.001154677 -0.001058539 -0.000395032 -0.000442069 -0.000512329 0.000680422 -0.000967745 0.016675701 0.005149588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97397613431 -2044.97398184300 -0.000005708687 -2044.97398183200 0.000000011001 -2044.97398191201 -0.000000080010 -2044.97398191314 -0.000000001127 -2044.97398191356 -0.000000000424 -2044.97398191365 -0.000000000091 -2044.97398191383 -0.000000000177 -2044.97398191395 -0.000000000126 -2044.97398191 9 2.038176427192e+03 -1.025405668961e+04 3.447957647833e+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) PT243077.500S Tue Jul 20 10:24:10 2021 2.33794754e-01 1.90947315e+00 5.57181995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9739819 4.969E-9 4.368E-6 1.3226754,-3.9422129,2.6195374,11.3856439,-7.036473,-4.5195603 C01 [X(C19H17Cl2N3O3)] 0.617693 1.7533291 -0.7453133 -0.000002468 0.000004684 0.000003715 -0.000002012 -0.000004180 0.000002554 -0.000002960 0.000002781 -0.000001940 -0.000002423 0.000014387 -0.000003332 -0.000000495 -0.000007666 -0.000000485 0.000000257 0.000003724 -0.000001372 0.000001934 -0.000000329 0.000004469 0.000010310 0.000008821 -0.000004632 -0.000007744 -0.000012341 0.000005328 -0.000002224 0.000010017 -0.000002145 0.000011036 0.000002804 -0.000004081 0.000002466 0.000001906 0.000007028 0.000005237 -0.000001286 -0.000006601 0.000001110 0.000007023 -0.000001430 0.000000119 0.000000152 0.000002473 -0.000003202 0.000002911 0.000001686 0.000002243 -0.000001026 0.000002980 -0.000002400 0.000000888 0.000002477 0.000004184 -0.000005038 -0.000001474 -0.000001424 -0.000012524 -0.000013152 0.000000279 0.000002656 -0.000003614 -0.000000636 -0.000001365 0.000002490 0.000001505 -0.000005847 0.000000845 -0.000001595 -0.000004062 0.000000330 -0.000000973 -0.000003685 -0.000002409 0.000002214 -0.000005310 0.000004716 -0.000001559 -0.000005609 0.000004259 -0.000000185 0.000004050 0.000002321 -0.000000143 -0.000004435 -0.000004119 0.000000293 0.000004781 -0.000002462 -0.000003189 0.000004036 -0.000000107 -0.000004234 0.000002972 0.000001662 -0.000000702 0.000006075 0.000000748 -0.000003518 0.000005794 0.000000797 -0.000002780 0.000008029 0.000000286 0.000000495 0.000000681 0.000000833 -0.000000789 -0.000006236 0.000000872 -0.000002158 0.000000908 -0.000000439 0.000004489 -0.000005300 -0.000001971 0.000004635 0.000001912 -0.000005387 0.000001858 -0.000005147 -0.000000102 -0.000001746 -0.000003044 0.000003840 0.000000474 -0.000005174 0.000000388 -0.000003582 -0.000002388 0.000004156 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-DEPAZ09 PAULAPLA Optimization difenoconazole_RS CONF152 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 CONF152 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/CONF152/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 1.7693 1.7671 1.4102 1.4476 1.432 1.4419 1.378 1.3899 1.3601 1.4526 1.3465 1.3212 1.3246 1.362 1.5421 1.5361 1.523 1.5105 1.0966 1.0879 1.0891 1.095 1.0909 1.4015 1.3984 1.0926 1.0936 1.0932 1.3896 1.3897 1.0819 1.3921 1.0822 1.3921 1.0821 1.0789 1.0795 1.3895 1.3929 1.3938 1.0832 1.3916 1.0833 1.3907 1.0827 1.3926 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 106.8153 108.5351 119.5092 121.9894 109.5231 128.2963 102.7149 102.8821 106.1628 108.2316 111.1528 107.506 111.0514 112.4552 100.8928 109.468 108.732 115.9691 110.1847 110.9731 113.0352 107.9687 109.1211 109.0797 108.2735 109.3149 103.8618 109.354 108.7078 111.4005 113.2774 109.9928 124.5018 118.8133 116.5961 110.5759 109.7423 110.542 108.2415 108.9097 108.7745 122.1674 115.7444 122.0857 122.6961 118.2984 119.0029 119.3599 121.0582 119.5814 118.831 120.2663 120.9013 115.9429 123.591 120.4054 110.2076 122.7161 127.0764 114.6701 121.8528 123.4757 117.8807 120.8068 121.2097 119.5511 119.6431 120.8058 119.4601 120.0763 120.4634 119.0492 120.3191 120.6311 119.1241 120.289 120.585 119.2602 119.1368 121.603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -29.3341 -144.4976 91.5396 37.3335 160.0844 -78.5338 8.0588 123.7147 -112.8803 14.8412 -104.1725 135.7254 157.4893 -25.3403 124.0604 -59.5808 -175.8044 -0.4413 79.0543 -160.1941 -41.4785 -95.3745 25.3772 144.0928 0.4977 -179.4888 175.4857 -4.5008 0.2544 -179.3392 -0.3164 179.6694 0.0307 179.6169 -73.0454 166.8366 47.969 172.6738 52.5557 -66.3118 50.1323 -69.9857 171.1467 -168.6828 14.8661 -50.7295 132.8193 69.7903 -106.6609 -31.1743 86.4281 -148.9361 -149.2894 -31.687 92.9489 83.6085 -158.7891 -34.1533 63.4446 -177.2178 -57.2414 176.7177 -63.9446 56.0317 -56.5743 62.7633 -177.2603 1.044 -178.3457 177.5667 -1.8231 178.1462 -1.265 1.4167 -177.9946 -178.5149 1.2354 0.9116 -179.3381 -0.0991 -179.6673 179.3082 -0.26 177.7659 0.4988 -1.9881 -179.2552 -177.9422 -0.8926 1.6231 178.6727 176.4806 -3.5154 0.1373 -179.8588 -176.7662 3.4107 -0.5295 179.6473 0.3178 -179.9756 -179.6862 0.0204 0.4563 179.9723 -179.7212 -0.2052 179.6628 -0.3883 -0.0429 179.906 179.9474 -0.0016 0.4328 -179.5161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00123 0.00255 0.00265 0.00684 0.00839 0.00868 0.01209 0.01378 0.01509 0.01722 0.01738 0.01752 0.01833 0.01879 0.02131 0.02144 0.02333 0.02367 0.02513 0.02654 0.02667 0.02741 0.02909 0.02962 0.02990 0.03115 0.03532 0.03658 0.04184 0.04260 0.04422 0.04447 0.04542 0.04775 0.04994 0.05784 0.05989 0.06422 0.07171 0.07304 0.08185 0.08630 0.09131 0.10001 0.10832 0.10937 0.11083 0.11242 0.11279 0.11550 0.11654 0.11677 0.11819 0.12246 0.12385 0.12483 0.12713 0.14434 0.14859 0.15389 0.15420 0.15850 0.17397 0.17564 0.18160 0.18918 0.19268 0.19674 0.20245 0.20753 0.21043 0.21931 0.22061 0.22950 0.23480 0.23825 0.24315 0.24411 0.25061 0.25104 0.26256 0.27960 0.28047 0.29170 0.30006 0.30504 0.30679 0.31580 0.32813 0.33306 0.33501 0.33574 0.33685 0.33993 0.34321 0.34507 0.34729 0.35091 0.35912 0.35966 0.36121 0.36146 0.36227 0.36318 0.36400 0.36621 0.36875 0.37214 0.38675 0.38732 0.40533 0.40775 0.41400 0.43127 0.44152 0.44630 0.46360 0.46577 0.46760 0.48168 0.49680 0.50985 0.51618 0.55158 0.55991 Angle between quadratic step and forces= 79.87 degrees. 1 2 0.00051097 0.00000019 0.00000011 0.00000002 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 3.34358 3.33935 2.66492 2.73557 2.70602 2.72489 2.60405 2.62655 2.57022 2.74495 2.54456 2.49672 2.50318 2.57386 2.91416 2.90285 2.87807 2.85443 2.07222 2.05574 2.05807 2.06921 2.06158 2.64849 2.64268 2.06464 2.06664 2.06581 2.62596 2.62618 2.04444 2.63067 2.04507 2.63077 2.04493 2.03890 2.03998 2.62580 2.63212 2.63395 2.04699 2.62971 2.04720 2.62796 2.04592 2.63155 2.04599 1.86428 1.89429 2.08583 2.12912 1.91154 2.23919 1.79271 1.79563 1.85289 1.88900 1.93998 1.87633 1.93821 1.96271 1.76091 1.91058 1.89773 2.02404 1.92309 1.93685 1.97284 1.88441 1.90452 1.90380 1.88973 1.90790 1.81273 1.90859 1.89731 1.94431 1.97706 1.91974 2.17297 2.07368 2.03499 1.92991 1.91536 1.92932 1.88917 1.90083 1.89847 2.13222 2.02012 2.13080 2.14145 2.06470 2.07699 2.08322 2.11286 2.08709 2.07399 2.09904 2.11013 2.02359 2.15707 2.10147 1.92348 2.14180 2.21790 2.00137 2.12673 2.15506 2.05741 2.10848 2.11551 2.08656 2.08817 2.10846 2.08497 2.09573 2.10248 2.07780 2.09996 2.10541 2.07911 2.09944 2.10461 2.08148 2.07933 2.12237 -0.51198 -2.52196 1.59767 0.65159 2.79400 -1.37067 0.14065 2.15923 -1.97013 0.25903 -1.81815 2.36886 2.74871 -0.44227 2.16526 -1.03988 -3.06836 -0.00770 1.37976 -2.79591 -0.72394 -1.66460 0.44292 2.51489 0.00869 -3.13267 3.06280 -0.07855 0.00444 -3.13006 -0.00552 3.13582 0.00054 3.13491 -1.27488 2.91185 0.83722 3.01373 0.91727 -1.15736 0.87497 -1.22148 2.98707 -2.94407 0.25946 -0.88540 2.31813 1.21807 -1.86158 -0.54409 1.50845 -2.59942 -2.60559 -0.55304 1.62226 1.45924 -2.77139 -0.59609 1.10732 -3.09303 -0.99905 3.08431 -1.11604 0.97794 -0.98741 1.09543 -3.09378 0.01822 -3.11272 3.09912 -0.03182 3.10924 -0.02208 0.02473 -3.10659 -3.11567 0.02156 0.01591 -3.13004 -0.00173 -3.13579 3.12952 -0.00454 3.10260 0.00871 -0.03470 -3.12859 -3.10568 -0.01558 0.02833 3.11843 3.08017 -0.06136 0.00240 -3.13913 -3.08515 0.05953 -0.00924 3.13544 0.00555 -3.14117 -3.13612 0.00036 0.00796 3.14111 -3.13673 -0.00358 3.13571 -0.00678 -0.00075 3.13995 3.14067 -0.00003 0.00755 -3.13315 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-0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 3.34357 3.33936 2.66494 2.73559 2.70608 2.72485 2.60406 2.62653 2.57021 2.74497 2.54457 2.49671 2.50315 2.57385 2.91418 2.90280 2.87802 2.85443 2.07222 2.05574 2.05806 2.06922 2.06157 2.64850 2.64268 2.06463 2.06663 2.06581 2.62597 2.62617 2.04444 2.63067 2.04507 2.63076 2.04493 2.03890 2.03998 2.62580 2.63212 2.63395 2.04699 2.62971 2.04719 2.62796 2.04592 2.63155 2.04599 1.86435 1.89428 2.08585 2.12912 1.91152 2.23920 1.79272 1.79564 1.85292 1.88896 1.93998 1.87641 1.93813 1.96274 1.76086 1.91055 1.89773 2.02408 1.92308 1.93689 1.97281 1.88438 1.90453 1.90383 1.88973 1.90792 1.81267 1.90868 1.89725 1.94427 1.97710 1.91976 2.17297 2.07367 2.03499 1.92990 1.91538 1.92932 1.88917 1.90082 1.89849 2.13224 2.02011 2.13079 2.14145 2.06468 2.07700 2.08322 2.11288 2.08708 2.07399 2.09906 2.11011 2.02360 2.15703 2.10149 1.92349 2.14180 2.21789 2.00136 2.12674 2.15506 2.05736 2.10853 2.11550 2.08657 2.08816 2.10846 2.08497 2.09573 2.10248 2.07780 2.09997 2.10541 2.07912 2.09944 2.10460 2.08148 2.07933 2.12237 -0.51138 -2.52144 1.59818 0.65156 2.79396 -1.37068 0.13971 2.15829 -1.97104 0.25993 -1.81722 2.36974 2.74836 -0.44264 2.16603 -1.03909 -3.06828 -0.00768 1.37995 -2.79572 -0.72373 -1.66432 0.44319 2.51518 0.00867 -3.13275 3.06271 -0.07870 0.00442 -3.13005 -0.00552 3.13589 0.00055 3.13489 -1.27472 2.91205 0.83738 3.01385 0.91742 -1.15725 0.87513 -1.22129 2.98722 -2.94411 0.25944 -0.88547 2.31809 1.21806 -1.86158 -0.54461 1.50799 -2.59985 -2.60605 -0.55345 1.62189 1.45870 -2.77189 -0.59654 1.10712 -3.09323 -0.99922 3.08404 -1.11631 0.97770 -0.98761 1.09522 -3.09395 0.01835 -3.11261 3.09923 -0.03173 3.10916 -0.02211 0.02466 -3.10660 -3.11572 0.02148 0.01588 -3.13010 -0.00175 -3.13579 3.12944 -0.00460 3.10252 0.00865 -0.03475 -3.12862 -3.10557 -0.01549 0.02842 3.11850 3.08019 -0.06133 0.00239 -3.13913 -3.08518 0.05950 -0.00924 3.13544 0.00555 -3.14116 -3.13611 0.00036 0.00798 3.14110 -3.13672 -0.00360 3.13570 -0.00678 -0.00076 3.13995 3.14067 -0.00004 0.00758 -3.13313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002639 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.223216e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.0045151795 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 -0.0520057316 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.640866 0.000000 4.602598 10.221884 0.000000 3.057710 11.063284 2.272332 0.000000 5.019376 5.909695 6.355676 6.425288 0.000000 4.217021 10.892071 3.007959 3.705533 6.190644 0.000000 5.495091 10.922775 3.134109 4.518198 6.823702 1.360100 0.000000 5.458062 10.409827 4.816041 5.720296 5.991990 2.190882 2.258963 0.000000 3.222070 10.306465 1.410217 1.431964 5.727019 2.498212 3.229868 4.419651 0.000000 5.052976 10.288313 1.447599 2.334751 6.801206 4.407163 4.571183 6.225116 2.294640 0.000000 3.466332 11.311619 2.393230 2.399399 6.448745 1.452567 2.460297 3.603251 1.542106 3.565516 0.000000 4.407804 11.268817 2.290929 1.441949 7.236985 4.658461 5.153224 6.696991 2.332915 1.523009 3.436044 0.000000 2.781238 8.989160 2.431421 2.447542 4.192245 2.940138 3.746337 4.231259 1.536123 3.124006 2.558787 3.378219 0.000000 6.530646 10.940838 2.415502 3.670610 8.059797 5.319348 5.143893 7.073286 3.609741 1.510498 4.610341 2.572136 4.528071 0.000000 1.769345 9.040355 3.755270 3.042416 3.628192 3.671056 4.729305 4.675174 2.600556 4.297790 3.278493 4.199228 1.401522 5.773604 0.000000 4.045713 7.833175 2.740242 3.596682 3.684015 3.446958 3.833076 4.223784 2.527053 3.403633 3.516966 4.168817 1.398447 4.577198 2.382195 0.000000 2.682808 8.027940 4.862717 4.372332 2.348453 4.646545 5.602932 5.113919 3.876476 5.349465 4.540293 5.412863 2.442188 6.786951 1.389600 2.766977 0.000000 4.544569 6.622089 4.122390 4.785042 2.441249 4.467696 4.857112 4.694493 3.830798 4.657460 4.718545 5.394901 2.446749 5.793743 2.778028 1.389713 2.416129 0.000000 3.993412 6.741698 5.002167 5.087407 1.378005 4.980460 5.653889 5.122049 4.351125 5.489987 5.131933 5.912368 2.816786 6.787548 2.401207 2.394846 1.392089 1.392146 0.000000 4.213792 10.581215 4.131352 4.607074 5.658852 1.346522 2.210668 1.324625 3.430229 5.489560 2.519393 5.722419 3.322629 6.509656 3.648175 3.713003 4.311561 4.364441 4.631488 0.000000 6.058139 10.619779 4.255473 5.604234 6.668983 2.094394 1.321206 1.362026 4.249254 5.684720 3.493466 6.337180 4.377231 6.283424 5.178188 4.233040 5.786430 4.942300 5.680033 2.101002 0.000000 6.275594 4.521499 6.962322 7.313563 1.389909 7.098337 7.532126 6.800581 6.573487 7.295744 7.418674 7.931775 5.073929 8.403361 4.768843 4.254589 3.600752 2.880524 2.391141 6.643760 7.326930 0.000000 7.346244 4.026161 7.912130 8.454409 2.380937 7.738666 8.050235 7.056020 7.579029 8.377865 8.271534 9.105774 6.105543 9.411109 5.847713 5.188376 4.674713 3.807420 3.462158 7.133851 7.627975 1.389511 0.000000 6.693529 4.024820 7.001569 7.351312 2.419681 7.698543 8.083690 7.697155 6.764230 7.064581 7.837978 7.745853 5.345226 8.077996 5.178301 4.481664 4.162560 3.250005 3.025906 7.458797 8.051232 1.392856 2.424153 0.000000 8.620149 2.731097 8.802940 9.504377 3.659140 8.861411 9.039004 8.155715 8.629902 9.167465 9.407523 10.014850 7.200276 10.067314 7.068045 6.151993 5.940305 4.799573 4.668991 8.329516 8.602295 2.404969 1.393824 2.798765 0.000000 8.066614 2.730968 7.985659 8.530418 3.682471 8.819946 9.061752 8.711389 7.916211 7.975666 9.021785 8.787985 6.560841 8.823723 6.519653 5.560996 5.542248 4.363383 4.350637 8.604288 8.973581 2.404809 2.797385 1.391584 2.429564 0.000000 8.916874 1.767109 8.818421 9.519819 4.142754 9.334016 9.487812 8.901837 8.761156 8.969651 9.727144 9.854617 7.378322 9.782555 7.336215 6.293419 6.282160 5.010392 5.006134 8.978248 9.211235 2.754395 2.399798 2.400424 1.390659 1.392555 0.000000 5.031653 9.328733 2.077877 2.783287 6.097503 4.865973 5.079825 6.467598 2.686518 1.096572 4.153345 2.162071 2.953091 2.160972 4.039204 2.975140 4.875348 4.033258 4.863856 5.769772 6.040541 6.475898 7.604951 6.115062 8.328270 6.984491 8.035590 0.000000 2.784836 11.711402 3.317112 2.576118 6.474327 2.065995 3.307753 3.926873 2.158300 4.307749 1.087852 3.859249 2.871548 5.469027 3.111695 4.050364 4.374957 5.095423 5.220969 2.662664 4.141024 7.585706 8.462987 8.078002 9.683045 9.342374 10.059766 4.818263 0.000000 4.327867 12.162745 2.532460 2.675035 7.489472 2.081454 2.647833 4.230319 2.148816 3.594660 1.089083 3.386150 3.476888 4.356479 4.289640 4.351213 5.588463 5.637119 6.154232 3.305567 3.853330 8.408913 9.263223 8.758019 10.355204 9.898482 10.626385 4.412742 1.775744 0.000000 5.072606 12.291355 2.775315 2.079595 8.248102 4.935626 5.338590 7.074188 2.950458 2.176133 3.657643 1.094981 4.243459 2.684079 5.073637 5.063356 6.357682 6.354187 6.903168 6.111639 6.608532 8.969499 10.111369 8.817037 11.029587 9.847904 10.892615 3.057661 4.081639 3.277494 0.000000 4.590639 11.240773 3.229258 2.068447 7.345586 5.596054 6.163926 7.574921 3.157414 2.196112 4.360013 1.090939 3.877907 3.135213 4.473926 4.645852 5.565467 5.713633 6.099648 6.560448 7.300956 8.000610 9.257406 7.672698 10.126635 8.693200 9.856743 2.407707 4.633430 4.403131 1.790524 0.000000 7.075118 10.373237 2.703811 4.422330 7.957703 5.454702 5.059400 6.952988 4.050441 2.152971 5.020522 3.504024 4.756473 1.092559 6.085060 4.485523 6.963344 5.603528 6.749905 6.579586 6.066388 8.155137 9.058836 7.818973 9.611556 8.442777 9.312543 2.484158 5.974350 4.845647 3.721389 4.066344 0.000000 7.055012 11.207979 3.362966 4.179623 8.586486 6.322855 6.221246 8.108782 4.400550 2.143269 5.504796 2.860503 5.234194 1.093618 6.373596 5.304748 7.343274 6.430142 7.359660 7.493105 7.359777 8.869816 9.942969 8.391693 10.535272 9.075472 10.121929 2.511386 6.272311 5.252315 2.940411 3.064125 1.771358 0.000000 6.806857 11.896658 2.654554 3.840893 8.786926 5.221813 4.971730 7.068745 3.809904 2.153015 4.481963 2.813379 4.991309 1.093181 6.234472 5.193841 7.363707 6.497516 7.469361 6.507980 6.192688 9.221828 10.194310 8.999870 10.908447 9.791598 10.706899 3.068992 5.351935 3.979890 2.506923 3.548374 1.778444 1.777805 0.000000 4.912383 8.021027 2.321284 3.839489 4.568210 3.488612 3.497543 4.313379 2.680804 3.028027 3.643860 4.120582 2.135548 3.922967 3.362960 1.081873 3.848729 2.135346 3.372796 3.995003 3.982585 4.926052 5.746023 5.036755 6.555428 5.934671 6.620945 2.697284 4.412030 4.273445 4.911119 4.712750 3.642788 4.728446 4.534875 0.000000 2.797176 8.348820 5.845165 5.076594 2.546944 5.437957 6.488322 5.791818 4.755772 6.285157 5.296183 6.181431 3.423442 7.753459 2.157274 3.849146 1.082204 3.392482 2.143945 4.963134 6.612029 3.880985 4.893777 4.512608 6.192373 5.893440 6.593922 5.815238 4.942340 6.345526 7.103972 6.237396 7.987277 8.261533 8.314063 4.930861 0.000000 5.626304 5.782055 4.712648 5.687516 2.719300 5.148068 5.296167 5.108260 4.675762 5.203769 5.549797 6.141686 3.420141 6.145369 3.859994 2.149009 3.401197 1.082128 2.157871 5.030227 5.240170 2.632966 3.326953 2.920884 4.100880 3.770947 4.268959 4.518819 6.030532 6.403836 7.084678 6.462014 5.770904 6.765250 6.898545 2.459709 4.291002 0.000000 3.553764 10.663876 4.662368 4.649159 5.345457 2.132523 3.237123 2.154530 3.679484 5.900805 2.840496 5.925451 3.367330 7.075026 3.260715 3.975260 3.834290 4.463452 4.398900 1.078940 3.159503 6.482459 7.017725 7.361895 8.301895 8.590495 8.991407 6.105851 2.570808 3.743089 6.372906 6.650819 7.245816 7.989063 7.123980 4.504339 4.294075 5.252314 0.000000 7.111062 10.730258 4.942619 6.522778 7.292203 3.135484 2.101505 2.154642 5.152497 6.324309 4.482209 7.124835 5.274125 6.731696 6.140286 4.928423 6.661462 5.543168 6.391863 3.143035 1.079513 7.799877 7.961023 8.514993 8.815699 9.312786 9.438383 6.666353 5.189218 4.723330 7.361764 8.102518 6.367260 7.814801 6.620913 4.521247 7.507728 5.651726 4.173165 0.000000 7.319027 4.890168 8.129167 8.651627 2.592032 7.543006 7.878399 6.609966 7.703120 8.755292 8.203231 9.433078 6.246026 9.830126 5.911171 5.421230 4.736104 4.099465 3.655215 6.775084 7.317212 2.143128 1.083223 3.399292 2.159298 3.880465 3.389719 8.080351 8.332910 9.217520 10.397410 9.668515 9.496971 10.447635 10.532090 6.015794 4.876390 3.735899 6.610878 7.639914 0.000000 6.120132 4.884625 6.493782 6.642664 2.660727 7.477419 7.945728 7.779279 6.226712 6.394374 7.420065 6.968790 4.868179 7.450058 4.686935 4.168185 3.806287 3.146593 2.898858 7.374954 8.085862 2.150825 3.401835 1.083329 3.882029 2.153769 3.388302 5.406091 7.635083 8.306030 8.056193 6.792392 7.299373 7.678277 8.396337 4.768401 4.182874 3.084276 7.249572 8.637793 4.286181 0.000000 9.486439 2.871553 9.631328 10.422825 4.531695 9.500645 9.608220 8.580296 9.478945 10.074267 10.161537 10.960786 8.068624 10.934088 7.947840 6.997368 6.818012 5.665511 5.561466 8.887700 9.046519 3.389402 2.153707 3.881407 1.082656 3.409405 2.154138 9.271376 10.444142 11.105361 11.954038 11.121525 10.426103 11.441883 11.744965 7.350320 7.039450 4.924548 8.883221 9.166371 2.495120 4.964680 0.000000 8.583361 2.869753 8.279552 8.809231 4.565839 9.436319 9.650894 9.502123 8.307365 8.086797 9.526208 8.909027 7.041014 8.834891 7.071944 6.062957 6.197974 5.005934 5.086106 9.343362 9.668629 3.389821 3.880055 2.151402 3.408820 1.082692 2.155394 7.042319 9.883063 10.346125 9.965265 8.717303 8.452249 8.962386 9.854880 6.353281 6.570194 4.437461 9.359536 10.003712 4.963151 2.486891 4.301132 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594280 0.0780324 0.0758977 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.65D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97398191345 -2044.97398191 1 2.038176428195e+03 -1.025405669127e+04 3.447957648482e+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. 13659 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= 3.17D+02 8.28D+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= 5.05D+01 1.06D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.77D-01 5.46D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.61D-03 3.03D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 5.70D-06 2.26D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.24D-08 9.79D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.98D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.45D-14 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.364 16.883 338.394 48.324 -14.452 337.408 452.217 20.634 386.131 58.272 -21.175 396.617 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154889.100S Tue Jul 20 13:05:38 2021 2.33795254e-01 1.90947338e+00 5.57182242e-01 4.25363898e+02 1.68827861e+01 3.38393503e+02 4.83240790e+01 -1.44517055e+01 3.37407576e+02 -4.8672 -0.0009 0.0011 0.0017 5.2781 12.0095 16.9826 24.7761 29.8985 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 11.8455 24.5650 29.6873 33.4390 40.6613 53.9178 80.3764 87.0969 89.2884 112.3200 125.8272 175.0195 175.4972 187.1833 189.3037 228.6048 233.8651 257.7691 268.2456 292.5130 318.0629 333.9620 362.7529 371.1874 400.5590 415.9850 426.1782 426.5679 465.3335 474.0074 476.5730 517.6576 553.0298 566.5562 615.3574 623.9469 633.5881 650.9331 665.1750 679.5063 692.3752 700.6593 732.4869 742.1462 748.5495 776.4988 819.0947 825.1199 840.8805 859.1560 861.4126 878.3943 880.3982 902.1128 908.3507 922.0827 943.4427 945.2969 962.5283 967.6442 980.5909 980.9162 996.3679 1022.1419 1026.3717 1029.9660 1043.7740 1085.2315 1090.0186 1095.5635 1130.0314 1143.8350 1146.1176 1157.2429 1167.5016 1182.1403 1188.2358 1200.6248 1209.9293 1232.9635 1238.5504 1241.3655 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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 CONF152 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 2723.0045151795 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 -0.0520057316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.640866 0.000000 4.602598 10.221884 0.000000 3.057710 11.063284 2.272332 0.000000 5.019376 5.909695 6.355676 6.425288 0.000000 4.217021 10.892071 3.007959 3.705533 6.190644 0.000000 5.495091 10.922775 3.134109 4.518198 6.823702 1.360100 0.000000 5.458062 10.409827 4.816041 5.720296 5.991990 2.190882 2.258963 0.000000 3.222070 10.306465 1.410217 1.431964 5.727019 2.498212 3.229868 4.419651 0.000000 5.052976 10.288313 1.447599 2.334751 6.801206 4.407163 4.571183 6.225116 2.294640 0.000000 3.466332 11.311619 2.393230 2.399399 6.448745 1.452567 2.460297 3.603251 1.542106 3.565516 0.000000 4.407804 11.268817 2.290929 1.441949 7.236985 4.658461 5.153224 6.696991 2.332915 1.523009 3.436044 0.000000 2.781238 8.989160 2.431421 2.447542 4.192245 2.940138 3.746337 4.231259 1.536123 3.124006 2.558787 3.378219 0.000000 6.530646 10.940838 2.415502 3.670610 8.059797 5.319348 5.143893 7.073286 3.609741 1.510498 4.610341 2.572136 4.528071 0.000000 1.769345 9.040355 3.755270 3.042416 3.628192 3.671056 4.729305 4.675174 2.600556 4.297790 3.278493 4.199228 1.401522 5.773604 0.000000 4.045713 7.833175 2.740242 3.596682 3.684015 3.446958 3.833076 4.223784 2.527053 3.403633 3.516966 4.168817 1.398447 4.577198 2.382195 0.000000 2.682808 8.027940 4.862717 4.372332 2.348453 4.646545 5.602932 5.113919 3.876476 5.349465 4.540293 5.412863 2.442188 6.786951 1.389600 2.766977 0.000000 4.544569 6.622089 4.122390 4.785042 2.441249 4.467696 4.857112 4.694493 3.830798 4.657460 4.718545 5.394901 2.446749 5.793743 2.778028 1.389713 2.416129 0.000000 3.993412 6.741698 5.002167 5.087407 1.378005 4.980460 5.653889 5.122049 4.351125 5.489987 5.131933 5.912368 2.816786 6.787548 2.401207 2.394846 1.392089 1.392146 0.000000 4.213792 10.581215 4.131352 4.607074 5.658852 1.346522 2.210668 1.324625 3.430229 5.489560 2.519393 5.722419 3.322629 6.509656 3.648175 3.713003 4.311561 4.364441 4.631488 0.000000 6.058139 10.619779 4.255473 5.604234 6.668983 2.094394 1.321206 1.362026 4.249254 5.684720 3.493466 6.337180 4.377231 6.283424 5.178188 4.233040 5.786430 4.942300 5.680033 2.101002 0.000000 6.275594 4.521499 6.962322 7.313563 1.389909 7.098337 7.532126 6.800581 6.573487 7.295744 7.418674 7.931775 5.073929 8.403361 4.768843 4.254589 3.600752 2.880524 2.391141 6.643760 7.326930 0.000000 7.346244 4.026161 7.912130 8.454409 2.380937 7.738666 8.050235 7.056020 7.579029 8.377865 8.271534 9.105774 6.105543 9.411109 5.847713 5.188376 4.674713 3.807420 3.462158 7.133851 7.627975 1.389511 0.000000 6.693529 4.024820 7.001569 7.351312 2.419681 7.698543 8.083690 7.697155 6.764230 7.064581 7.837978 7.745853 5.345226 8.077996 5.178301 4.481664 4.162560 3.250005 3.025906 7.458797 8.051232 1.392856 2.424153 0.000000 8.620149 2.731097 8.802940 9.504377 3.659140 8.861411 9.039004 8.155715 8.629902 9.167465 9.407523 10.014850 7.200276 10.067314 7.068045 6.151993 5.940305 4.799573 4.668991 8.329516 8.602295 2.404969 1.393824 2.798765 0.000000 8.066614 2.730968 7.985659 8.530418 3.682471 8.819946 9.061752 8.711389 7.916211 7.975666 9.021785 8.787985 6.560841 8.823723 6.519653 5.560996 5.542248 4.363383 4.350637 8.604288 8.973581 2.404809 2.797385 1.391584 2.429564 0.000000 8.916874 1.767109 8.818421 9.519819 4.142754 9.334016 9.487812 8.901837 8.761156 8.969651 9.727144 9.854617 7.378322 9.782555 7.336215 6.293419 6.282160 5.010392 5.006134 8.978248 9.211235 2.754395 2.399798 2.400424 1.390659 1.392555 0.000000 5.031653 9.328733 2.077877 2.783287 6.097503 4.865973 5.079825 6.467598 2.686518 1.096572 4.153345 2.162071 2.953091 2.160972 4.039204 2.975140 4.875348 4.033258 4.863856 5.769772 6.040541 6.475898 7.604951 6.115062 8.328270 6.984491 8.035590 0.000000 2.784836 11.711402 3.317112 2.576118 6.474327 2.065995 3.307753 3.926873 2.158300 4.307749 1.087852 3.859249 2.871548 5.469027 3.111695 4.050364 4.374957 5.095423 5.220969 2.662664 4.141024 7.585706 8.462987 8.078002 9.683045 9.342374 10.059766 4.818263 0.000000 4.327867 12.162745 2.532460 2.675035 7.489472 2.081454 2.647833 4.230319 2.148816 3.594660 1.089083 3.386150 3.476888 4.356479 4.289640 4.351213 5.588463 5.637119 6.154232 3.305567 3.853330 8.408913 9.263223 8.758019 10.355204 9.898482 10.626385 4.412742 1.775744 0.000000 5.072606 12.291355 2.775315 2.079595 8.248102 4.935626 5.338590 7.074188 2.950458 2.176133 3.657643 1.094981 4.243459 2.684079 5.073637 5.063356 6.357682 6.354187 6.903168 6.111639 6.608532 8.969499 10.111369 8.817037 11.029587 9.847904 10.892615 3.057661 4.081639 3.277494 0.000000 4.590639 11.240773 3.229258 2.068447 7.345586 5.596054 6.163926 7.574921 3.157414 2.196112 4.360013 1.090939 3.877907 3.135213 4.473926 4.645852 5.565467 5.713633 6.099648 6.560448 7.300956 8.000610 9.257406 7.672698 10.126635 8.693200 9.856743 2.407707 4.633430 4.403131 1.790524 0.000000 7.075118 10.373237 2.703811 4.422330 7.957703 5.454702 5.059400 6.952988 4.050441 2.152971 5.020522 3.504024 4.756473 1.092559 6.085060 4.485523 6.963344 5.603528 6.749905 6.579586 6.066388 8.155137 9.058836 7.818973 9.611556 8.442777 9.312543 2.484158 5.974350 4.845647 3.721389 4.066344 0.000000 7.055012 11.207979 3.362966 4.179623 8.586486 6.322855 6.221246 8.108782 4.400550 2.143269 5.504796 2.860503 5.234194 1.093618 6.373596 5.304748 7.343274 6.430142 7.359660 7.493105 7.359777 8.869816 9.942969 8.391693 10.535272 9.075472 10.121929 2.511386 6.272311 5.252315 2.940411 3.064125 1.771358 0.000000 6.806857 11.896658 2.654554 3.840893 8.786926 5.221813 4.971730 7.068745 3.809904 2.153015 4.481963 2.813379 4.991309 1.093181 6.234472 5.193841 7.363707 6.497516 7.469361 6.507980 6.192688 9.221828 10.194310 8.999870 10.908447 9.791598 10.706899 3.068992 5.351935 3.979890 2.506923 3.548374 1.778444 1.777805 0.000000 4.912383 8.021027 2.321284 3.839489 4.568210 3.488612 3.497543 4.313379 2.680804 3.028027 3.643860 4.120582 2.135548 3.922967 3.362960 1.081873 3.848729 2.135346 3.372796 3.995003 3.982585 4.926052 5.746023 5.036755 6.555428 5.934671 6.620945 2.697284 4.412030 4.273445 4.911119 4.712750 3.642788 4.728446 4.534875 0.000000 2.797176 8.348820 5.845165 5.076594 2.546944 5.437957 6.488322 5.791818 4.755772 6.285157 5.296183 6.181431 3.423442 7.753459 2.157274 3.849146 1.082204 3.392482 2.143945 4.963134 6.612029 3.880985 4.893777 4.512608 6.192373 5.893440 6.593922 5.815238 4.942340 6.345526 7.103972 6.237396 7.987277 8.261533 8.314063 4.930861 0.000000 5.626304 5.782055 4.712648 5.687516 2.719300 5.148068 5.296167 5.108260 4.675762 5.203769 5.549797 6.141686 3.420141 6.145369 3.859994 2.149009 3.401197 1.082128 2.157871 5.030227 5.240170 2.632966 3.326953 2.920884 4.100880 3.770947 4.268959 4.518819 6.030532 6.403836 7.084678 6.462014 5.770904 6.765250 6.898545 2.459709 4.291002 0.000000 3.553764 10.663876 4.662368 4.649159 5.345457 2.132523 3.237123 2.154530 3.679484 5.900805 2.840496 5.925451 3.367330 7.075026 3.260715 3.975260 3.834290 4.463452 4.398900 1.078940 3.159503 6.482459 7.017725 7.361895 8.301895 8.590495 8.991407 6.105851 2.570808 3.743089 6.372906 6.650819 7.245816 7.989063 7.123980 4.504339 4.294075 5.252314 0.000000 7.111062 10.730258 4.942619 6.522778 7.292203 3.135484 2.101505 2.154642 5.152497 6.324309 4.482209 7.124835 5.274125 6.731696 6.140286 4.928423 6.661462 5.543168 6.391863 3.143035 1.079513 7.799877 7.961023 8.514993 8.815699 9.312786 9.438383 6.666353 5.189218 4.723330 7.361764 8.102518 6.367260 7.814801 6.620913 4.521247 7.507728 5.651726 4.173165 0.000000 7.319027 4.890168 8.129167 8.651627 2.592032 7.543006 7.878399 6.609966 7.703120 8.755292 8.203231 9.433078 6.246026 9.830126 5.911171 5.421230 4.736104 4.099465 3.655215 6.775084 7.317212 2.143128 1.083223 3.399292 2.159298 3.880465 3.389719 8.080351 8.332910 9.217520 10.397410 9.668515 9.496971 10.447635 10.532090 6.015794 4.876390 3.735899 6.610878 7.639914 0.000000 6.120132 4.884625 6.493782 6.642664 2.660727 7.477419 7.945728 7.779279 6.226712 6.394374 7.420065 6.968790 4.868179 7.450058 4.686935 4.168185 3.806287 3.146593 2.898858 7.374954 8.085862 2.150825 3.401835 1.083329 3.882029 2.153769 3.388302 5.406091 7.635083 8.306030 8.056193 6.792392 7.299373 7.678277 8.396337 4.768401 4.182874 3.084276 7.249572 8.637793 4.286181 0.000000 9.486439 2.871553 9.631328 10.422825 4.531695 9.500645 9.608220 8.580296 9.478945 10.074267 10.161537 10.960786 8.068624 10.934088 7.947840 6.997368 6.818012 5.665511 5.561466 8.887700 9.046519 3.389402 2.153707 3.881407 1.082656 3.409405 2.154138 9.271376 10.444142 11.105361 11.954038 11.121525 10.426103 11.441883 11.744965 7.350320 7.039450 4.924548 8.883221 9.166371 2.495120 4.964680 0.000000 8.583361 2.869753 8.279552 8.809231 4.565839 9.436319 9.650894 9.502123 8.307365 8.086797 9.526208 8.909027 7.041014 8.834891 7.071944 6.062957 6.197974 5.005934 5.086106 9.343362 9.668629 3.389821 3.880055 2.151402 3.408820 1.082692 2.155394 7.042319 9.883063 10.346125 9.965265 8.717303 8.452249 8.962386 9.854880 6.353281 6.570194 4.437461 9.359536 10.003712 4.963151 2.486891 4.301132 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594280 0.0780324 0.0758977 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.65D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97398191355 -2044.97398191 1 2.038176427423e+03 -1.025405669184e+04 3.447957649828e+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. PT1258.200S Tue Jul 20 13:07:02 2021 GINC-DEPAZ09 PAULAPLA 20-Jul-2021 0 Wavefunction difenoconazole_RS CONF152 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9739819 RMSD=5.503e-09 Dipole=0.6176927,1.7533288,-0.7453132 Quadrupole=1.3226737,-3.9422096,2.6195359,11.3856457,-7.0364683,-4.5195629 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0558116332 1.1617964239 3.1347680465 0 -6.6549303181 0.8713690291 -2.9698735303 0 3.3570018804 -0.0297944456 -1.1162225203 0 3.7956040922 1.3590054467 0.6280130425 0 -2.5302643753 0.4122129867 1.2373578716 0 3.0420283757 -2.2605494698 0.876850303 0 3.1733029186 -3.0320174155 -0.2355684161 0 1.6228342254 -3.906234939 1.1553681189 0 3.1068392399 0.1591131798 0.2587115755 0 3.5453479234 1.2849027832 -1.6921042079 0 3.7572832765 -1.0058363371 1.0319554971 0 4.2986629984 1.9857474932 -0.5692103592 0 1.6008862017 0.2794960299 0.536715935 0 4.2820782074 1.1587064842 -3.0047000778 0 1.0494743426 0.6945385945 1.7565307016 0 0.6985745909 -0.1132487263 -0.4568834206 0 -0.3232809561 0.7532452423 1.9640995472 0 -0.6790107129 -0.0740757398 -0.2779248423 0 -1.1853838927 0.3719421843 0.939746842 0 2.1098106853 -2.7954709658 1.6879914344 0 2.3058348186 -4.0047164712 -0.0189092633 0 -3.4568151326 0.5146864196 0.2064120806 0 -4.4458196517 -0.4577254006 0.1225864662 0 -3.4370345634 1.6010136448 -0.6651086223 0 -5.4361930017 -0.3487255655 -0.852106138 0 -4.418838895 1.7100848508 -1.6452462324 0 -5.4072087114 0.7324502431 -1.7262631487 0 2.5629164143 1.7501192658 -1.8365752093 0 3.779328784 -0.760880391 2.091640482 0 4.7768324835 -1.1292237895 0.6694672289 0 5.3774215846 1.8132013871 -0.6433144935 0 4.0949342528 3.0561678375 -0.5158894334 0 3.6869729255 0.5940616786 -3.7263026537 0 4.4704593314 2.1528517388 -3.4196561014 0 5.239173397 0.6506702662 -2.8600852461 0 1.095338322 -0.4700632738 -1.3980051464 0 -0.7312566004 1.0864149904 2.909466708 0 -1.3414533482 -0.392590736 -1.0721031763 0 1.8302346245 -2.3486116232 2.6294076216 0 2.1658729996 -4.8106275943 -0.7233716762 0 -4.4381235397 -1.2907954482 0.8149063342 0 -2.6605113454 2.3515521852 -0.5796356396 0 -6.2129434773 -1.0990540162 -0.9283307382 0 -4.4165422821 2.5491620327 -2.3294735735 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 CONF152 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 2723.0045151795 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 -0.0520057316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.640866 0.000000 4.602598 10.221884 0.000000 3.057710 11.063284 2.272332 0.000000 5.019376 5.909695 6.355676 6.425288 0.000000 4.217021 10.892071 3.007959 3.705533 6.190644 0.000000 5.495091 10.922775 3.134109 4.518198 6.823702 1.360100 0.000000 5.458062 10.409827 4.816041 5.720296 5.991990 2.190882 2.258963 0.000000 3.222070 10.306465 1.410217 1.431964 5.727019 2.498212 3.229868 4.419651 0.000000 5.052976 10.288313 1.447599 2.334751 6.801206 4.407163 4.571183 6.225116 2.294640 0.000000 3.466332 11.311619 2.393230 2.399399 6.448745 1.452567 2.460297 3.603251 1.542106 3.565516 0.000000 4.407804 11.268817 2.290929 1.441949 7.236985 4.658461 5.153224 6.696991 2.332915 1.523009 3.436044 0.000000 2.781238 8.989160 2.431421 2.447542 4.192245 2.940138 3.746337 4.231259 1.536123 3.124006 2.558787 3.378219 0.000000 6.530646 10.940838 2.415502 3.670610 8.059797 5.319348 5.143893 7.073286 3.609741 1.510498 4.610341 2.572136 4.528071 0.000000 1.769345 9.040355 3.755270 3.042416 3.628192 3.671056 4.729305 4.675174 2.600556 4.297790 3.278493 4.199228 1.401522 5.773604 0.000000 4.045713 7.833175 2.740242 3.596682 3.684015 3.446958 3.833076 4.223784 2.527053 3.403633 3.516966 4.168817 1.398447 4.577198 2.382195 0.000000 2.682808 8.027940 4.862717 4.372332 2.348453 4.646545 5.602932 5.113919 3.876476 5.349465 4.540293 5.412863 2.442188 6.786951 1.389600 2.766977 0.000000 4.544569 6.622089 4.122390 4.785042 2.441249 4.467696 4.857112 4.694493 3.830798 4.657460 4.718545 5.394901 2.446749 5.793743 2.778028 1.389713 2.416129 0.000000 3.993412 6.741698 5.002167 5.087407 1.378005 4.980460 5.653889 5.122049 4.351125 5.489987 5.131933 5.912368 2.816786 6.787548 2.401207 2.394846 1.392089 1.392146 0.000000 4.213792 10.581215 4.131352 4.607074 5.658852 1.346522 2.210668 1.324625 3.430229 5.489560 2.519393 5.722419 3.322629 6.509656 3.648175 3.713003 4.311561 4.364441 4.631488 0.000000 6.058139 10.619779 4.255473 5.604234 6.668983 2.094394 1.321206 1.362026 4.249254 5.684720 3.493466 6.337180 4.377231 6.283424 5.178188 4.233040 5.786430 4.942300 5.680033 2.101002 0.000000 6.275594 4.521499 6.962322 7.313563 1.389909 7.098337 7.532126 6.800581 6.573487 7.295744 7.418674 7.931775 5.073929 8.403361 4.768843 4.254589 3.600752 2.880524 2.391141 6.643760 7.326930 0.000000 7.346244 4.026161 7.912130 8.454409 2.380937 7.738666 8.050235 7.056020 7.579029 8.377865 8.271534 9.105774 6.105543 9.411109 5.847713 5.188376 4.674713 3.807420 3.462158 7.133851 7.627975 1.389511 0.000000 6.693529 4.024820 7.001569 7.351312 2.419681 7.698543 8.083690 7.697155 6.764230 7.064581 7.837978 7.745853 5.345226 8.077996 5.178301 4.481664 4.162560 3.250005 3.025906 7.458797 8.051232 1.392856 2.424153 0.000000 8.620149 2.731097 8.802940 9.504377 3.659140 8.861411 9.039004 8.155715 8.629902 9.167465 9.407523 10.014850 7.200276 10.067314 7.068045 6.151993 5.940305 4.799573 4.668991 8.329516 8.602295 2.404969 1.393824 2.798765 0.000000 8.066614 2.730968 7.985659 8.530418 3.682471 8.819946 9.061752 8.711389 7.916211 7.975666 9.021785 8.787985 6.560841 8.823723 6.519653 5.560996 5.542248 4.363383 4.350637 8.604288 8.973581 2.404809 2.797385 1.391584 2.429564 0.000000 8.916874 1.767109 8.818421 9.519819 4.142754 9.334016 9.487812 8.901837 8.761156 8.969651 9.727144 9.854617 7.378322 9.782555 7.336215 6.293419 6.282160 5.010392 5.006134 8.978248 9.211235 2.754395 2.399798 2.400424 1.390659 1.392555 0.000000 5.031653 9.328733 2.077877 2.783287 6.097503 4.865973 5.079825 6.467598 2.686518 1.096572 4.153345 2.162071 2.953091 2.160972 4.039204 2.975140 4.875348 4.033258 4.863856 5.769772 6.040541 6.475898 7.604951 6.115062 8.328270 6.984491 8.035590 0.000000 2.784836 11.711402 3.317112 2.576118 6.474327 2.065995 3.307753 3.926873 2.158300 4.307749 1.087852 3.859249 2.871548 5.469027 3.111695 4.050364 4.374957 5.095423 5.220969 2.662664 4.141024 7.585706 8.462987 8.078002 9.683045 9.342374 10.059766 4.818263 0.000000 4.327867 12.162745 2.532460 2.675035 7.489472 2.081454 2.647833 4.230319 2.148816 3.594660 1.089083 3.386150 3.476888 4.356479 4.289640 4.351213 5.588463 5.637119 6.154232 3.305567 3.853330 8.408913 9.263223 8.758019 10.355204 9.898482 10.626385 4.412742 1.775744 0.000000 5.072606 12.291355 2.775315 2.079595 8.248102 4.935626 5.338590 7.074188 2.950458 2.176133 3.657643 1.094981 4.243459 2.684079 5.073637 5.063356 6.357682 6.354187 6.903168 6.111639 6.608532 8.969499 10.111369 8.817037 11.029587 9.847904 10.892615 3.057661 4.081639 3.277494 0.000000 4.590639 11.240773 3.229258 2.068447 7.345586 5.596054 6.163926 7.574921 3.157414 2.196112 4.360013 1.090939 3.877907 3.135213 4.473926 4.645852 5.565467 5.713633 6.099648 6.560448 7.300956 8.000610 9.257406 7.672698 10.126635 8.693200 9.856743 2.407707 4.633430 4.403131 1.790524 0.000000 7.075118 10.373237 2.703811 4.422330 7.957703 5.454702 5.059400 6.952988 4.050441 2.152971 5.020522 3.504024 4.756473 1.092559 6.085060 4.485523 6.963344 5.603528 6.749905 6.579586 6.066388 8.155137 9.058836 7.818973 9.611556 8.442777 9.312543 2.484158 5.974350 4.845647 3.721389 4.066344 0.000000 7.055012 11.207979 3.362966 4.179623 8.586486 6.322855 6.221246 8.108782 4.400550 2.143269 5.504796 2.860503 5.234194 1.093618 6.373596 5.304748 7.343274 6.430142 7.359660 7.493105 7.359777 8.869816 9.942969 8.391693 10.535272 9.075472 10.121929 2.511386 6.272311 5.252315 2.940411 3.064125 1.771358 0.000000 6.806857 11.896658 2.654554 3.840893 8.786926 5.221813 4.971730 7.068745 3.809904 2.153015 4.481963 2.813379 4.991309 1.093181 6.234472 5.193841 7.363707 6.497516 7.469361 6.507980 6.192688 9.221828 10.194310 8.999870 10.908447 9.791598 10.706899 3.068992 5.351935 3.979890 2.506923 3.548374 1.778444 1.777805 0.000000 4.912383 8.021027 2.321284 3.839489 4.568210 3.488612 3.497543 4.313379 2.680804 3.028027 3.643860 4.120582 2.135548 3.922967 3.362960 1.081873 3.848729 2.135346 3.372796 3.995003 3.982585 4.926052 5.746023 5.036755 6.555428 5.934671 6.620945 2.697284 4.412030 4.273445 4.911119 4.712750 3.642788 4.728446 4.534875 0.000000 2.797176 8.348820 5.845165 5.076594 2.546944 5.437957 6.488322 5.791818 4.755772 6.285157 5.296183 6.181431 3.423442 7.753459 2.157274 3.849146 1.082204 3.392482 2.143945 4.963134 6.612029 3.880985 4.893777 4.512608 6.192373 5.893440 6.593922 5.815238 4.942340 6.345526 7.103972 6.237396 7.987277 8.261533 8.314063 4.930861 0.000000 5.626304 5.782055 4.712648 5.687516 2.719300 5.148068 5.296167 5.108260 4.675762 5.203769 5.549797 6.141686 3.420141 6.145369 3.859994 2.149009 3.401197 1.082128 2.157871 5.030227 5.240170 2.632966 3.326953 2.920884 4.100880 3.770947 4.268959 4.518819 6.030532 6.403836 7.084678 6.462014 5.770904 6.765250 6.898545 2.459709 4.291002 0.000000 3.553764 10.663876 4.662368 4.649159 5.345457 2.132523 3.237123 2.154530 3.679484 5.900805 2.840496 5.925451 3.367330 7.075026 3.260715 3.975260 3.834290 4.463452 4.398900 1.078940 3.159503 6.482459 7.017725 7.361895 8.301895 8.590495 8.991407 6.105851 2.570808 3.743089 6.372906 6.650819 7.245816 7.989063 7.123980 4.504339 4.294075 5.252314 0.000000 7.111062 10.730258 4.942619 6.522778 7.292203 3.135484 2.101505 2.154642 5.152497 6.324309 4.482209 7.124835 5.274125 6.731696 6.140286 4.928423 6.661462 5.543168 6.391863 3.143035 1.079513 7.799877 7.961023 8.514993 8.815699 9.312786 9.438383 6.666353 5.189218 4.723330 7.361764 8.102518 6.367260 7.814801 6.620913 4.521247 7.507728 5.651726 4.173165 0.000000 7.319027 4.890168 8.129167 8.651627 2.592032 7.543006 7.878399 6.609966 7.703120 8.755292 8.203231 9.433078 6.246026 9.830126 5.911171 5.421230 4.736104 4.099465 3.655215 6.775084 7.317212 2.143128 1.083223 3.399292 2.159298 3.880465 3.389719 8.080351 8.332910 9.217520 10.397410 9.668515 9.496971 10.447635 10.532090 6.015794 4.876390 3.735899 6.610878 7.639914 0.000000 6.120132 4.884625 6.493782 6.642664 2.660727 7.477419 7.945728 7.779279 6.226712 6.394374 7.420065 6.968790 4.868179 7.450058 4.686935 4.168185 3.806287 3.146593 2.898858 7.374954 8.085862 2.150825 3.401835 1.083329 3.882029 2.153769 3.388302 5.406091 7.635083 8.306030 8.056193 6.792392 7.299373 7.678277 8.396337 4.768401 4.182874 3.084276 7.249572 8.637793 4.286181 0.000000 9.486439 2.871553 9.631328 10.422825 4.531695 9.500645 9.608220 8.580296 9.478945 10.074267 10.161537 10.960786 8.068624 10.934088 7.947840 6.997368 6.818012 5.665511 5.561466 8.887700 9.046519 3.389402 2.153707 3.881407 1.082656 3.409405 2.154138 9.271376 10.444142 11.105361 11.954038 11.121525 10.426103 11.441883 11.744965 7.350320 7.039450 4.924548 8.883221 9.166371 2.495120 4.964680 0.000000 8.583361 2.869753 8.279552 8.809231 4.565839 9.436319 9.650894 9.502123 8.307365 8.086797 9.526208 8.909027 7.041014 8.834891 7.071944 6.062957 6.197974 5.005934 5.086106 9.343362 9.668629 3.389821 3.880055 2.151402 3.408820 1.082692 2.155394 7.042319 9.883063 10.346125 9.965265 8.717303 8.452249 8.962386 9.854880 6.353281 6.570194 4.437461 9.359536 10.003712 4.963151 2.486891 4.301132 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594280 0.0780324 0.0758977 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.65D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97398191354 -2044.97398191 1 2.038176427423e+03 -1.025405669184e+04 3.447957649828e+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 4.6602 266.05 0.0346 0.000 103 107 -0.14237 105 106 0.66625 -2044.80272277 2 Singlet-A 4.9384 251.06 0.3133 0.000 104 106 0.11875 105 107 0.67093 3 Singlet-A 4.9992 248.01 0.0417 0.000 101 107 -0.17629 103 107 0.16564 103 109 -0.14053 104 106 0.21582 105 107 -0.13992 105 108 0.54516 105 109 0.13529 4 Singlet-A 5.2848 234.61 0.0320 0.000 103 106 -0.18384 104 106 0.49875 105 108 -0.36322 105 109 0.20735 5 Singlet-A 5.3754 230.65 0.0079 0.000 104 106 -0.28995 104 107 -0.26802 105 109 0.56114 6 Singlet-A 5.5227 224.50 0.1360 0.000 101 107 -0.16426 101 109 -0.10836 103 107 -0.35460 103 108 -0.12630 104 107 -0.14019 104 108 0.45895 104 109 0.11833 105 106 -0.17707 105 108 0.11455 7 Singlet-A 5.5702 222.58 0.1237 0.000 103 106 0.51528 103 107 0.10881 104 106 0.17451 104 107 -0.31224 104 108 -0.11344 105 110 0.21449 8 Singlet-A 5.5980 221.48 0.0159 0.000 102 106 -0.10836 103 106 -0.21323 104 110 -0.13525 105 110 0.62612 9 Singlet-A 5.6227 220.51 0.0094 0.000 102 106 0.59619 102 108 -0.25021 104 107 0.15783 105 110 0.11637 10 Singlet-A 5.7230 216.64 0.0177 0.000 101 106 0.16163 102 106 -0.10909 102 107 -0.16859 102 109 0.10922 103 106 0.14675 103 107 -0.10564 103 108 0.13945 104 107 0.29715 105 109 0.13074 105 111 0.41138 105 112 0.15276 105 113 -0.13493 PT76185.200S Tue Jul 20 14:26:33 2021 GINC-DEPAZ09 PAULAPLA 20-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF152 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9739819 RMSD=6.142e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0558116332 1.1617964239 3.1347680465 0 -6.6549303181 0.8713690291 -2.9698735303 0 3.3570018804 -0.0297944456 -1.1162225203 0 3.7956040922 1.3590054467 0.6280130425 0 -2.5302643753 0.4122129867 1.2373578716 0 3.0420283757 -2.2605494698 0.876850303 0 3.1733029186 -3.0320174155 -0.2355684161 0 1.6228342254 -3.906234939 1.1553681189 0 3.1068392399 0.1591131798 0.2587115755 0 3.5453479234 1.2849027832 -1.6921042079 0 3.7572832765 -1.0058363371 1.0319554971 0 4.2986629984 1.9857474932 -0.5692103592 0 1.6008862017 0.2794960299 0.536715935 0 4.2820782074 1.1587064842 -3.0047000778 0 1.0494743426 0.6945385945 1.7565307016 0 0.6985745909 -0.1132487263 -0.4568834206 0 -0.3232809561 0.7532452423 1.9640995472 0 -0.6790107129 -0.0740757398 -0.2779248423 0 -1.1853838927 0.3719421843 0.939746842 0 2.1098106853 -2.7954709658 1.6879914344 0 2.3058348186 -4.0047164712 -0.0189092633 0 -3.4568151326 0.5146864196 0.2064120806 0 -4.4458196517 -0.4577254006 0.1225864662 0 -3.4370345634 1.6010136448 -0.6651086223 0 -5.4361930017 -0.3487255655 -0.852106138 0 -4.418838895 1.7100848508 -1.6452462324 0 -5.4072087114 0.7324502431 -1.7262631487 0 2.5629164143 1.7501192658 -1.8365752093 0 3.779328784 -0.760880391 2.091640482 0 4.7768324835 -1.1292237895 0.6694672289 0 5.3774215846 1.8132013871 -0.6433144935 0 4.0949342528 3.0561678375 -0.5158894334 0 3.6869729255 0.5940616786 -3.7263026537 0 4.4704593314 2.1528517388 -3.4196561014 0 5.239173397 0.6506702662 -2.8600852461 0 1.095338322 -0.4700632738 -1.3980051464 0 -0.7312566004 1.0864149904 2.909466708 0 -1.3414533482 -0.392590736 -1.0721031763 0 1.8302346245 -2.3486116232 2.6294076216 0 2.1658729996 -4.8106275943 -0.7233716762 0 -4.4381235397 -1.2907954482 0.8149063342 0 -2.6605113454 2.3515521852 -0.5796356396 0 -6.2129434773 -1.0990540162 -0.9283307382 0 -4.4165422821 2.5491620327 -2.3294735735 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 CONF152 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 2723.0045151795 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 -0.0520057316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.640866 0.000000 4.602598 10.221884 0.000000 3.057710 11.063284 2.272332 0.000000 5.019376 5.909695 6.355676 6.425288 0.000000 4.217021 10.892071 3.007959 3.705533 6.190644 0.000000 5.495091 10.922775 3.134109 4.518198 6.823702 1.360100 0.000000 5.458062 10.409827 4.816041 5.720296 5.991990 2.190882 2.258963 0.000000 3.222070 10.306465 1.410217 1.431964 5.727019 2.498212 3.229868 4.419651 0.000000 5.052976 10.288313 1.447599 2.334751 6.801206 4.407163 4.571183 6.225116 2.294640 0.000000 3.466332 11.311619 2.393230 2.399399 6.448745 1.452567 2.460297 3.603251 1.542106 3.565516 0.000000 4.407804 11.268817 2.290929 1.441949 7.236985 4.658461 5.153224 6.696991 2.332915 1.523009 3.436044 0.000000 2.781238 8.989160 2.431421 2.447542 4.192245 2.940138 3.746337 4.231259 1.536123 3.124006 2.558787 3.378219 0.000000 6.530646 10.940838 2.415502 3.670610 8.059797 5.319348 5.143893 7.073286 3.609741 1.510498 4.610341 2.572136 4.528071 0.000000 1.769345 9.040355 3.755270 3.042416 3.628192 3.671056 4.729305 4.675174 2.600556 4.297790 3.278493 4.199228 1.401522 5.773604 0.000000 4.045713 7.833175 2.740242 3.596682 3.684015 3.446958 3.833076 4.223784 2.527053 3.403633 3.516966 4.168817 1.398447 4.577198 2.382195 0.000000 2.682808 8.027940 4.862717 4.372332 2.348453 4.646545 5.602932 5.113919 3.876476 5.349465 4.540293 5.412863 2.442188 6.786951 1.389600 2.766977 0.000000 4.544569 6.622089 4.122390 4.785042 2.441249 4.467696 4.857112 4.694493 3.830798 4.657460 4.718545 5.394901 2.446749 5.793743 2.778028 1.389713 2.416129 0.000000 3.993412 6.741698 5.002167 5.087407 1.378005 4.980460 5.653889 5.122049 4.351125 5.489987 5.131933 5.912368 2.816786 6.787548 2.401207 2.394846 1.392089 1.392146 0.000000 4.213792 10.581215 4.131352 4.607074 5.658852 1.346522 2.210668 1.324625 3.430229 5.489560 2.519393 5.722419 3.322629 6.509656 3.648175 3.713003 4.311561 4.364441 4.631488 0.000000 6.058139 10.619779 4.255473 5.604234 6.668983 2.094394 1.321206 1.362026 4.249254 5.684720 3.493466 6.337180 4.377231 6.283424 5.178188 4.233040 5.786430 4.942300 5.680033 2.101002 0.000000 6.275594 4.521499 6.962322 7.313563 1.389909 7.098337 7.532126 6.800581 6.573487 7.295744 7.418674 7.931775 5.073929 8.403361 4.768843 4.254589 3.600752 2.880524 2.391141 6.643760 7.326930 0.000000 7.346244 4.026161 7.912130 8.454409 2.380937 7.738666 8.050235 7.056020 7.579029 8.377865 8.271534 9.105774 6.105543 9.411109 5.847713 5.188376 4.674713 3.807420 3.462158 7.133851 7.627975 1.389511 0.000000 6.693529 4.024820 7.001569 7.351312 2.419681 7.698543 8.083690 7.697155 6.764230 7.064581 7.837978 7.745853 5.345226 8.077996 5.178301 4.481664 4.162560 3.250005 3.025906 7.458797 8.051232 1.392856 2.424153 0.000000 8.620149 2.731097 8.802940 9.504377 3.659140 8.861411 9.039004 8.155715 8.629902 9.167465 9.407523 10.014850 7.200276 10.067314 7.068045 6.151993 5.940305 4.799573 4.668991 8.329516 8.602295 2.404969 1.393824 2.798765 0.000000 8.066614 2.730968 7.985659 8.530418 3.682471 8.819946 9.061752 8.711389 7.916211 7.975666 9.021785 8.787985 6.560841 8.823723 6.519653 5.560996 5.542248 4.363383 4.350637 8.604288 8.973581 2.404809 2.797385 1.391584 2.429564 0.000000 8.916874 1.767109 8.818421 9.519819 4.142754 9.334016 9.487812 8.901837 8.761156 8.969651 9.727144 9.854617 7.378322 9.782555 7.336215 6.293419 6.282160 5.010392 5.006134 8.978248 9.211235 2.754395 2.399798 2.400424 1.390659 1.392555 0.000000 5.031653 9.328733 2.077877 2.783287 6.097503 4.865973 5.079825 6.467598 2.686518 1.096572 4.153345 2.162071 2.953091 2.160972 4.039204 2.975140 4.875348 4.033258 4.863856 5.769772 6.040541 6.475898 7.604951 6.115062 8.328270 6.984491 8.035590 0.000000 2.784836 11.711402 3.317112 2.576118 6.474327 2.065995 3.307753 3.926873 2.158300 4.307749 1.087852 3.859249 2.871548 5.469027 3.111695 4.050364 4.374957 5.095423 5.220969 2.662664 4.141024 7.585706 8.462987 8.078002 9.683045 9.342374 10.059766 4.818263 0.000000 4.327867 12.162745 2.532460 2.675035 7.489472 2.081454 2.647833 4.230319 2.148816 3.594660 1.089083 3.386150 3.476888 4.356479 4.289640 4.351213 5.588463 5.637119 6.154232 3.305567 3.853330 8.408913 9.263223 8.758019 10.355204 9.898482 10.626385 4.412742 1.775744 0.000000 5.072606 12.291355 2.775315 2.079595 8.248102 4.935626 5.338590 7.074188 2.950458 2.176133 3.657643 1.094981 4.243459 2.684079 5.073637 5.063356 6.357682 6.354187 6.903168 6.111639 6.608532 8.969499 10.111369 8.817037 11.029587 9.847904 10.892615 3.057661 4.081639 3.277494 0.000000 4.590639 11.240773 3.229258 2.068447 7.345586 5.596054 6.163926 7.574921 3.157414 2.196112 4.360013 1.090939 3.877907 3.135213 4.473926 4.645852 5.565467 5.713633 6.099648 6.560448 7.300956 8.000610 9.257406 7.672698 10.126635 8.693200 9.856743 2.407707 4.633430 4.403131 1.790524 0.000000 7.075118 10.373237 2.703811 4.422330 7.957703 5.454702 5.059400 6.952988 4.050441 2.152971 5.020522 3.504024 4.756473 1.092559 6.085060 4.485523 6.963344 5.603528 6.749905 6.579586 6.066388 8.155137 9.058836 7.818973 9.611556 8.442777 9.312543 2.484158 5.974350 4.845647 3.721389 4.066344 0.000000 7.055012 11.207979 3.362966 4.179623 8.586486 6.322855 6.221246 8.108782 4.400550 2.143269 5.504796 2.860503 5.234194 1.093618 6.373596 5.304748 7.343274 6.430142 7.359660 7.493105 7.359777 8.869816 9.942969 8.391693 10.535272 9.075472 10.121929 2.511386 6.272311 5.252315 2.940411 3.064125 1.771358 0.000000 6.806857 11.896658 2.654554 3.840893 8.786926 5.221813 4.971730 7.068745 3.809904 2.153015 4.481963 2.813379 4.991309 1.093181 6.234472 5.193841 7.363707 6.497516 7.469361 6.507980 6.192688 9.221828 10.194310 8.999870 10.908447 9.791598 10.706899 3.068992 5.351935 3.979890 2.506923 3.548374 1.778444 1.777805 0.000000 4.912383 8.021027 2.321284 3.839489 4.568210 3.488612 3.497543 4.313379 2.680804 3.028027 3.643860 4.120582 2.135548 3.922967 3.362960 1.081873 3.848729 2.135346 3.372796 3.995003 3.982585 4.926052 5.746023 5.036755 6.555428 5.934671 6.620945 2.697284 4.412030 4.273445 4.911119 4.712750 3.642788 4.728446 4.534875 0.000000 2.797176 8.348820 5.845165 5.076594 2.546944 5.437957 6.488322 5.791818 4.755772 6.285157 5.296183 6.181431 3.423442 7.753459 2.157274 3.849146 1.082204 3.392482 2.143945 4.963134 6.612029 3.880985 4.893777 4.512608 6.192373 5.893440 6.593922 5.815238 4.942340 6.345526 7.103972 6.237396 7.987277 8.261533 8.314063 4.930861 0.000000 5.626304 5.782055 4.712648 5.687516 2.719300 5.148068 5.296167 5.108260 4.675762 5.203769 5.549797 6.141686 3.420141 6.145369 3.859994 2.149009 3.401197 1.082128 2.157871 5.030227 5.240170 2.632966 3.326953 2.920884 4.100880 3.770947 4.268959 4.518819 6.030532 6.403836 7.084678 6.462014 5.770904 6.765250 6.898545 2.459709 4.291002 0.000000 3.553764 10.663876 4.662368 4.649159 5.345457 2.132523 3.237123 2.154530 3.679484 5.900805 2.840496 5.925451 3.367330 7.075026 3.260715 3.975260 3.834290 4.463452 4.398900 1.078940 3.159503 6.482459 7.017725 7.361895 8.301895 8.590495 8.991407 6.105851 2.570808 3.743089 6.372906 6.650819 7.245816 7.989063 7.123980 4.504339 4.294075 5.252314 0.000000 7.111062 10.730258 4.942619 6.522778 7.292203 3.135484 2.101505 2.154642 5.152497 6.324309 4.482209 7.124835 5.274125 6.731696 6.140286 4.928423 6.661462 5.543168 6.391863 3.143035 1.079513 7.799877 7.961023 8.514993 8.815699 9.312786 9.438383 6.666353 5.189218 4.723330 7.361764 8.102518 6.367260 7.814801 6.620913 4.521247 7.507728 5.651726 4.173165 0.000000 7.319027 4.890168 8.129167 8.651627 2.592032 7.543006 7.878399 6.609966 7.703120 8.755292 8.203231 9.433078 6.246026 9.830126 5.911171 5.421230 4.736104 4.099465 3.655215 6.775084 7.317212 2.143128 1.083223 3.399292 2.159298 3.880465 3.389719 8.080351 8.332910 9.217520 10.397410 9.668515 9.496971 10.447635 10.532090 6.015794 4.876390 3.735899 6.610878 7.639914 0.000000 6.120132 4.884625 6.493782 6.642664 2.660727 7.477419 7.945728 7.779279 6.226712 6.394374 7.420065 6.968790 4.868179 7.450058 4.686935 4.168185 3.806287 3.146593 2.898858 7.374954 8.085862 2.150825 3.401835 1.083329 3.882029 2.153769 3.388302 5.406091 7.635083 8.306030 8.056193 6.792392 7.299373 7.678277 8.396337 4.768401 4.182874 3.084276 7.249572 8.637793 4.286181 0.000000 9.486439 2.871553 9.631328 10.422825 4.531695 9.500645 9.608220 8.580296 9.478945 10.074267 10.161537 10.960786 8.068624 10.934088 7.947840 6.997368 6.818012 5.665511 5.561466 8.887700 9.046519 3.389402 2.153707 3.881407 1.082656 3.409405 2.154138 9.271376 10.444142 11.105361 11.954038 11.121525 10.426103 11.441883 11.744965 7.350320 7.039450 4.924548 8.883221 9.166371 2.495120 4.964680 0.000000 8.583361 2.869753 8.279552 8.809231 4.565839 9.436319 9.650894 9.502123 8.307365 8.086797 9.526208 8.909027 7.041014 8.834891 7.071944 6.062957 6.197974 5.005934 5.086106 9.343362 9.668629 3.389821 3.880055 2.151402 3.408820 1.082692 2.155394 7.042319 9.883063 10.346125 9.965265 8.717303 8.452249 8.962386 9.854880 6.353281 6.570194 4.437461 9.359536 10.003712 4.963151 2.486891 4.301132 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2594280 0.0780324 0.0758977 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= 1.06D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.68D-07 NBFU= 1217 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= 1364 1364 1364 1364 1364 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97883016831 -2045.06224166231 -0.083411493996 -2045.06216834186 0.000073320453 -2045.06277631982 -0.000607977966 -2045.06283040751 -0.000054087691 -2045.06283770545 -0.000007297936 -2045.06283840558 -0.000000700134 -2045.06283844454 -0.000000038955 -2045.06283845207 -0.000000007527 -2045.06283845231 -0.000000000245 -2045.06283845241 -0.000000000097 -2045.06283845224 0.000000000171 -2045.06283845 12 2.037762160920e+03 -1.025419272056e+04 3.448419088510e+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. PT57645.200S Tue Jul 20 15:26:41 2021 GINC-DEPAZ09 PAULAPLA 20-Jul-2021 0 Single Point difenoconazole_RS CONF152 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0628385 RMSD=4.832e-09 Dipole=0.6097009,1.717093,-0.6766644 Quadrupole=1.175295,-3.7813626,2.6060676,11.0916807,-7.1790656,-4.2622645 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0558116332 1.1617964239 3.1347680465 0 -6.6549303181 0.8713690291 -2.9698735303 0 3.3570018804 -0.0297944456 -1.1162225203 0 3.7956040922 1.3590054467 0.6280130425 0 -2.5302643753 0.4122129867 1.2373578716 0 3.0420283757 -2.2605494698 0.876850303 0 3.1733029186 -3.0320174155 -0.2355684161 0 1.6228342254 -3.906234939 1.1553681189 0 3.1068392399 0.1591131798 0.2587115755 0 3.5453479234 1.2849027832 -1.6921042079 0 3.7572832765 -1.0058363371 1.0319554971 0 4.2986629984 1.9857474932 -0.5692103592 0 1.6008862017 0.2794960299 0.536715935 0 4.2820782074 1.1587064842 -3.0047000778 0 1.0494743426 0.6945385945 1.7565307016 0 0.6985745909 -0.1132487263 -0.4568834206 0 -0.3232809561 0.7532452423 1.9640995472 0 -0.6790107129 -0.0740757398 -0.2779248423 0 -1.1853838927 0.3719421843 0.939746842 0 2.1098106853 -2.7954709658 1.6879914344 0 2.3058348186 -4.0047164712 -0.0189092633 0 -3.4568151326 0.5146864196 0.2064120806 0 -4.4458196517 -0.4577254006 0.1225864662 0 -3.4370345634 1.6010136448 -0.6651086223 0 -5.4361930017 -0.3487255655 -0.852106138 0 -4.418838895 1.7100848508 -1.6452462324 0 -5.4072087114 0.7324502431 -1.7262631487 0 2.5629164143 1.7501192658 -1.8365752093 0 3.779328784 -0.760880391 2.091640482 0 4.7768324835 -1.1292237895 0.6694672289 0 5.3774215846 1.8132013871 -0.6433144935 0 4.0949342528 3.0561678375 -0.5158894334 0 3.6869729255 0.5940616786 -3.7263026537 0 4.4704593314 2.1528517388 -3.4196561014 0 5.239173397 0.6506702662 -2.8600852461 0 1.095338322 -0.4700632738 -1.3980051464 0 -0.7312566004 1.0864149904 2.909466708 0 -1.3414533482 -0.392590736 -1.0721031763 0 1.8302346245 -2.3486116232 2.6294076216 0 2.1658729996 -4.8106275943 -0.7233716762 0 -4.4381235397 -1.2907954482 0.8149063342 0 -2.6605113454 2.3515521852 -0.5796356396 0 -6.2129434773 -1.0990540162 -0.9283307382 0 -4.4165422821 2.5491620327 -2.3294735735