Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization difenoconazole_RS CONF48 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-2557173/Gau-17278.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557173/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF48 #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 CONF48 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 1.7344 1.7328 1.3915 1.4257 1.4045 1.4192 1.3653 1.3663 1.3345 1.4394 1.336 1.3084 1.3106 1.3486 1.5411 1.5276 1.5179 1.5063 1.0979 1.0883 1.0901 1.096 1.0907 1.3925 1.3932 1.0904 1.0908 1.0901 1.3869 1.3823 1.0805 1.3833 1.0821 1.3859 1.0823 1.0791 1.079 1.3899 1.3882 1.3866 1.0831 1.3848 1.0824 1.3852 1.0816 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 26 107.3986 109.0082 119.0825 121.8764 109.7981 127.6867 102.6531 102.4848 106.7146 108.6739 111.0547 108.7454 111.7454 109.7992 100.9774 109.977 109.9394 115.2962 110.2248 110.0496 111.9078 107.7365 109.671 109.7615 109.7822 107.8784 103.6773 110.3318 109.7346 111.4985 112.8849 108.6377 123.5832 119.086 116.927 109.7972 111.3225 111.3496 108.1222 107.4959 108.6216 121.721 116.2341 121.978 122.3101 119.3861 118.2955 119.2203 120.7074 120.065 119.0301 119.8641 121.0933 117.7578 121.7412 120.4892 110.1541 123.043 126.8002 114.9031 121.8239 123.2721 122.9912 116.6238 120.3463 119.5643 121.7391 118.6965 120.0034 120.0484 119.948 119.8699 119.4711 120.6579 119.5344 119.6856 120.778 119.6703 119.6522 120.6775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -27.036 -144.1444 94.9763 35.0666 157.3184 -81.3549 6.2896 123.3507 -115.286 15.163 -104.3359 135.9937 -127.1352 54.1085 28.9808 -153.2796 -172.2662 -0.7698 71.6008 -167.6531 -50.483 -98.2733 22.4728 139.6429 0.8531 -179.7043 171.723 -8.8344 0.4627 -179.2003 -0.5221 -179.9386 0.0262 179.6837 -78.9126 161.5245 43.1076 165.2838 45.7209 -72.696 42.7369 -76.826 164.7571 -169.8245 17.7013 -50.7899 136.7358 69.9616 -102.5127 -30.0136 88.6842 -148.6945 -148.4768 -29.7791 92.8423 86.1969 -155.1053 -32.4839 -176.2081 -56.5132 64.8601 -62.8856 56.8093 178.1826 62.5311 -177.774 -56.4007 5.9991 -170.913 178.6235 1.7114 172.1405 -6.7918 -0.8301 -179.7624 -177.7185 1.2942 -0.6465 178.3661 -1.096 -179.8223 177.8474 -0.8789 179.8584 -1.3689 0.8393 179.612 -179.0636 2.2135 -0.3535 -179.0764 178.1799 -1.7058 0.5215 -179.3642 -177.8841 1.9532 -0.081 179.7563 -0.3963 179.9777 179.4929 -0.1331 -0.4818 -179.9675 179.6807 0.195 179.8635 -0.1686 -0.515 179.4529 -179.4229 0.6091 0.057 -179.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2806.8101614455 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= 1.06D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.75D-07 NBFU= 708 Berny optimization. local minimum Step number 78 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00125 0.00207 0.00434 0.00570 0.00999 0.01113 0.01261 0.01498 0.01619 0.02012 0.02066 0.02169 0.02196 0.02242 0.02253 0.02267 0.02272 0.02282 0.02291 0.02296 0.02318 0.02396 0.02485 0.02585 0.02718 0.02754 0.02918 0.03753 0.03931 0.04421 0.04981 0.05152 0.05566 0.05718 0.05899 0.05915 0.06189 0.06685 0.06994 0.08245 0.09289 0.09680 0.10477 0.11158 0.11405 0.12343 0.13582 0.14974 0.15351 0.15468 0.15732 0.15892 0.15935 0.15973 0.16012 0.16031 0.16061 0.16095 0.16204 0.16559 0.20559 0.20904 0.21566 0.22037 0.22321 0.22954 0.23001 0.23573 0.23783 0.24458 0.24843 0.24936 0.25544 0.26128 0.26148 0.27618 0.28031 0.28612 0.30249 0.31702 0.31933 0.32261 0.33716 0.34018 0.34289 0.34738 0.34753 0.34780 0.34806 0.35010 0.35675 0.35708 0.35776 0.35797 0.35824 0.35837 0.35950 0.36102 0.36265 0.36557 0.37290 0.38879 0.40006 0.40432 0.42927 0.43507 0.43922 0.44302 0.45238 0.45969 0.46268 0.47358 0.47880 0.48141 0.48242 0.48386 0.49199 0.49720 0.51586 0.51860 0.52977 0.55965 0.58578 0.59713 0.64003 -1.01544774e-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 3.34325 3.33989 2.66470 2.73613 2.70282 2.72575 2.60695 2.62351 2.57031 2.74494 2.54410 2.49668 2.50321 2.57431 2.91572 2.90396 2.87868 2.85424 2.07215 2.05591 2.05811 2.06893 2.06168 2.64710 2.64434 2.06670 2.06578 2.06466 2.62794 2.62440 2.04435 2.62814 2.04499 2.63061 2.04521 2.03898 2.03990 2.63356 2.62768 2.63030 2.04696 2.63270 2.04712 2.63078 2.04609 2.62820 2.04588 1.86238 1.89439 2.08954 2.12966 1.91130 2.23737 1.79301 1.79546 1.85320 1.88946 1.94068 1.87911 1.94476 1.95243 1.76104 1.91053 1.89705 2.02439 1.92325 1.93686 1.96829 1.88385 1.90510 1.90546 1.89208 1.90851 1.81340 1.90723 1.89789 1.94488 1.97652 1.91979 2.17252 2.07071 2.03714 1.91545 1.92949 1.92957 1.89848 1.88912 1.90096 2.13278 2.02038 2.12966 2.13975 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-0.00071 0.00077 -0.00425 -0.00338 -0.00114 -0.00026 0.00177 0.00066 0.00038 -0.00073 0.00033 0.00071 -0.00055 -0.00017 -0.00150 -0.00124 -0.00040 -0.00014 0.00121 0.00089 0.00083 0.00051 0.00073 0.00054 0.00022 0.00003 -0.00081 -0.00053 -0.00029 -0.00001 -0.00004 -0.00016 0.00014 0.00002 0.00019 0.00028 -0.00009 -0.00000 -0.00020 -0.00006 -0.00008 0.00006 0.00012 -0.00002 0.00003 -0.00011 3.34349 3.34013 2.66484 2.73589 2.70227 2.72597 2.60731 2.62344 2.57041 2.74468 2.54399 2.49671 2.50332 2.57425 2.91592 2.90417 2.87937 2.85428 2.07211 2.05592 2.05816 2.06880 2.06176 2.64699 2.64448 2.06671 2.06580 2.06465 2.62815 2.62419 2.04432 2.62805 2.04499 2.63056 2.04519 2.03897 2.03989 2.63362 2.62784 2.63037 2.04694 2.63267 2.04713 2.63067 2.04611 2.62823 2.04588 1.86157 1.89471 2.08895 2.12922 1.91139 2.23770 1.79298 1.79555 1.85267 1.89001 1.94056 1.87875 1.94606 1.95159 1.76171 1.91075 1.89708 2.02409 1.92310 1.93651 1.96868 1.88346 1.90576 1.90475 1.89226 1.90837 1.81393 1.90642 1.89842 1.94542 1.97588 1.91965 2.17260 2.07032 2.03723 1.91543 1.92946 1.92958 1.89839 1.88914 1.90108 2.13264 2.02049 2.12965 2.13966 2.06476 2.07876 2.08199 2.11400 2.08713 2.07386 2.10188 2.10741 2.03012 2.14829 2.10390 1.92377 2.14190 2.21751 2.00104 2.12689 2.15523 2.12217 2.04583 2.11329 2.08457 2.10157 2.09704 2.08820 2.08702 2.10796 2.08108 2.09711 2.10497 2.07822 2.09951 2.10544 2.08077 2.08145 2.12096 -0.52801 -2.54116 1.59137 0.65359 2.79656 -1.36882 0.16465 2.18543 -1.95119 0.23709 -1.84100 2.34674 -2.57660 0.60980 0.84373 -2.36347 -3.05297 -0.00919 1.37840 -2.79934 -0.72666 -1.64578 0.45967 2.53235 0.01020 -3.13085 3.04619 -0.09486 0.00546 -3.12915 -0.00634 3.13467 0.00038 3.13487 -1.29233 2.89763 0.82043 2.99482 0.90159 -1.17561 0.85165 -1.24158 2.96441 -2.93948 0.28873 -0.87563 2.35258 1.22875 -1.82623 -0.53231 1.51891 -2.58912 -2.59457 -0.54335 1.63181 1.47069 -2.76128 -0.58612 -3.09559 -1.00158 1.10497 -1.11745 0.97656 3.08311 1.09378 -3.09540 -0.98885 0.04332 -3.06647 3.09979 -0.01000 3.07478 -0.06308 0.01311 -3.12474 -3.10515 0.02391 0.00657 3.13562 -0.01257 3.13805 3.12525 -0.00731 -3.10364 -0.00564 0.05029 -3.13489 3.10346 0.00850 -0.04719 3.14103 3.08404 -0.06040 0.01057 -3.13387 -3.07936 0.06089 -0.00302 3.13723 -0.00911 3.14099 3.13532 0.00223 -0.00582 -3.14145 3.13714 0.00151 -3.14119 0.00029 -0.00814 3.13334 -3.13448 0.00723 0.00113 -3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.128147 0.018465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.233008e-06 Optimization completed on the basis of negligible forces. -- 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 1.7692 1.7674 1.4101 1.4479 1.4303 1.4424 1.3795 1.3883 1.3602 1.4526 1.3463 1.3212 1.3246 1.3623 1.5429 1.5367 1.5233 1.5104 1.0965 1.0879 1.0891 1.0948 1.091 1.4008 1.3993 1.0936 1.0932 1.0926 1.3906 1.3888 1.0818 1.3908 1.0822 1.3921 1.0823 1.079 1.0795 1.3936 1.3905 1.3919 1.0832 1.3932 1.0833 1.3921 1.0827 1.3908 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.7065 108.5406 119.7216 122.0204 109.5093 128.1917 102.7318 102.872 106.1807 108.2581 111.1928 107.665 111.4265 111.866 100.9004 109.4652 108.6931 115.9889 110.194 110.974 112.7747 107.9368 109.1542 109.1751 108.4082 109.3498 103.9002 109.276 108.7413 111.4334 113.2463 109.9958 124.4763 118.6432 116.7198 109.7475 110.5515 110.5565 108.7749 108.2387 108.9168 122.1993 115.759 122.0207 122.5987 118.3021 119.099 119.298 121.1234 119.5755 118.8208 120.4216 120.7557 116.2742 123.1382 120.5368 110.23 122.7202 127.0498 114.6536 121.8603 123.4848 121.5651 117.237 121.0871 119.4391 120.3961 120.1646 119.6406 119.5808 120.7786 119.2331 120.1568 120.6082 119.0765 120.2878 120.6348 119.2182 119.2617 121.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.8805 -145.2495 91.4834 37.427 160.2034 -78.4396 8.8423 124.6131 -112.3716 14.1525 -104.8829 135.0378 -148.2114 34.3729 48.8658 -134.9218 -174.9398 -0.5402 79.7177 -159.5964 -40.8388 -93.561 27.1248 145.8825 0.5912 -179.3899 174.5481 -5.433 0.3297 -179.2665 -0.3603 179.6197 0.0087 179.5975 -73.3194 166.7052 47.6632 172.2854 52.31 -66.7321 49.5398 -70.4356 170.5224 -168.513 16.2565 -50.2689 134.5006 70.3108 -104.9197 -30.8245 86.7238 -148.6344 -148.9505 -31.4023 93.2396 83.9215 -158.5302 -33.8883 -177.3595 -57.3733 63.3151 -64.067 55.9192 176.6076 62.6712 -177.3426 -56.6542 2.3315 -175.9313 177.6455 -0.6173 176.4154 -3.4205 0.8164 -179.0195 -178.0135 1.332 0.3543 179.6998 -0.7395 179.7562 179.0952 -0.4091 -177.7398 -0.2522 2.9044 -179.608 177.7457 0.4362 -2.7517 179.9388 176.6605 -3.4917 0.5931 -179.5591 -176.3878 3.519 -0.1561 179.7507 -0.5196 179.9746 179.6323 0.1265 -0.3442 -180.0078 179.7501 0.0865 -179.9656 0.02 -0.462 179.5236 -179.5994 0.415 0.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0554484483 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 10.070741 0.000000 4.517606 10.287229 0.000000 2.963226 11.218902 2.243486 0.000000 5.002701 5.859334 6.317729 6.433521 0.000000 4.064316 8.805936 3.035333 3.658756 5.762856 0.000000 5.254686 8.510845 3.093173 4.435515 6.128829 1.334515 0.000000 5.157503 6.936124 4.837381 5.594665 5.180334 2.170088 2.239819 0.000000 3.159223 10.024487 1.391548 1.404500 5.682198 2.470250 3.114397 4.344038 0.000000 4.963091 11.268768 1.425699 2.310105 6.900748 4.404989 4.513842 6.205037 2.270569 0.000000 3.422147 10.012925 2.384241 2.395562 6.257770 1.439402 2.425206 3.563848 1.541086 3.541757 0.000000 4.291150 12.072585 2.271703 1.419166 7.317665 4.636640 5.118701 6.623175 2.298923 1.517851 3.414963 0.000000 2.736257 8.824134 2.407780 2.428167 4.164507 2.786891 3.424653 3.977392 1.527615 3.133829 2.510655 3.370170 0.000000 6.427814 12.156313 2.401860 3.632207 8.177090 5.343780 5.165062 7.131181 3.576165 1.506298 4.567669 2.554740 4.535066 0.000000 1.734418 8.719193 3.718301 3.012751 3.622026 3.446558 4.359171 4.276509 2.574122 4.302446 3.201140 4.181557 1.392528 5.773714 0.000000 4.000034 7.903836 2.733560 3.595054 3.649011 3.245441 3.383322 3.905732 2.518716 3.468629 3.433040 4.207084 1.393227 4.650305 2.374319 0.000000 2.656755 7.724986 4.834629 4.370362 2.353019 4.304195 5.076458 4.485563 3.846207 5.412463 4.401514 5.453492 2.430691 6.851627 1.386907 2.758975 0.000000 4.496024 6.794589 4.113435 4.790751 2.403177 4.153164 4.267912 4.146773 3.808014 4.760293 4.579692 5.465617 2.431202 5.915892 2.763728 1.382338 2.404081 0.000000 3.954009 6.681429 4.982703 5.097276 1.365251 4.589817 5.020958 4.405901 4.318560 5.595402 4.961237 5.990502 2.799836 6.906188 2.389620 2.385529 1.383334 1.385859 0.000000 4.001396 7.926996 4.180054 4.516211 5.171135 1.336021 2.184873 1.310617 3.407746 5.497688 2.491614 5.665384 3.196501 6.555088 3.389001 3.572577 3.893695 4.070813 4.190732 0.000000 5.747847 7.378529 4.228944 5.480740 5.767244 2.063462 1.308427 1.348609 4.126899 5.627289 3.447733 6.272069 4.023675 6.325989 4.727625 3.741954 5.117993 4.227679 4.876338 2.073805 0.000000 6.027544 4.495098 6.956592 7.368788 1.366337 6.055514 6.224418 5.002916 6.433839 7.698213 6.819394 8.257573 4.984370 8.872398 4.615942 4.266263 3.440585 2.962076 2.354614 5.328095 5.596393 0.000000 6.104024 3.992372 6.737414 7.334176 2.422164 5.347687 5.411621 3.926477 6.239288 7.694609 6.341270 8.288419 4.948297 8.804381 4.729692 4.245226 3.787074 3.171957 2.848709 4.498423 4.578284 1.389913 0.000000 7.281478 3.988673 8.168957 8.628961 2.343960 7.412065 7.497331 6.273641 7.725422 8.822314 8.182610 9.444312 6.257470 9.943311 5.890484 5.446336 4.655108 4.080840 3.555609 6.689270 6.814079 1.388248 2.410145 0.000000 7.413427 2.701429 7.792840 8.572541 3.670474 6.232259 6.108254 4.491030 7.401373 8.815329 7.377550 9.499554 6.201148 9.819997 6.071358 5.411401 5.167576 4.381068 4.215876 5.338218 5.071959 2.399244 1.386610 2.775478 0.000000 8.407612 2.701921 9.061645 9.704047 3.620794 8.074033 8.016558 6.641856 8.692185 9.817951 9.009784 10.524774 7.289895 10.856493 7.013174 6.400188 5.833085 5.081574 4.723814 7.280080 7.156974 2.401580 2.782944 1.384808 2.408105 0.000000 8.457979 1.732834 8.885043 9.670339 4.126718 7.551298 7.395485 5.868421 8.541138 9.805179 8.647124 10.540470 7.256734 10.790461 7.081713 6.375478 6.037113 5.194893 4.978959 6.691799 6.385105 2.762278 2.398858 2.393991 1.385171 1.386058 0.000000 4.994453 10.872845 2.075019 2.785778 6.311724 4.877703 4.977196 6.441156 2.707054 1.097932 4.169129 2.159065 3.025782 2.146708 4.116025 3.119445 5.035766 4.238890 5.083285 5.808982 5.934934 7.167913 7.336586 8.196640 8.488034 9.244878 9.365601 0.000000 2.798773 10.317751 3.300364 2.547036 6.365774 2.052024 3.283745 3.880689 2.166460 4.266437 1.088329 3.793531 2.886480 5.393150 3.101198 4.034922 4.304341 5.032045 5.125019 2.619765 4.100856 7.002804 6.563104 8.382646 7.643577 9.252176 8.918942 4.839216 0.000000 4.332148 10.834954 2.522754 2.754193 7.298966 2.077621 2.676395 4.211749 2.168026 3.591926 1.090081 3.437461 3.443181 4.310657 4.243205 4.258361 5.475344 5.490968 5.992248 3.272029 3.859354 7.821993 7.287609 9.174766 8.251668 9.958279 9.537821 4.438487 1.761011 0.000000 4.957312 12.880384 2.780971 2.072730 8.303602 4.960089 5.406965 7.068205 2.931123 2.173591 3.653311 1.096027 4.238887 2.655859 5.050159 5.098751 6.378517 6.410989 6.958047 6.086875 6.647096 9.195902 9.125870 10.417539 10.295572 11.457462 11.393214 3.048455 4.003086 3.353058 0.000000 4.488329 12.578423 3.204870 2.061274 7.508657 5.563657 6.100029 7.467610 3.133345 2.186539 4.349338 1.090656 3.888102 3.112149 4.487476 4.710181 5.665061 5.834960 6.247707 6.487377 7.196296 8.564540 8.759885 9.681689 10.026300 10.842405 10.988778 2.390431 4.587544 4.468785 1.776192 0.000000 6.943452 12.988476 3.342688 4.133245 8.779019 6.333505 6.229987 8.143896 4.361566 2.137863 5.455701 2.832649 5.249972 1.090392 6.387492 5.404436 7.448868 6.604381 7.539136 7.517789 7.383681 9.562413 9.613624 10.580109 10.670668 11.552733 11.584488 2.492331 6.183575 5.211350 2.884131 3.029554 0.000000 6.696155 12.632566 2.652865 3.810169 8.839420 5.262711 5.068519 7.161142 3.774504 2.157264 4.433722 2.810568 4.983162 1.090834 6.211813 5.234891 7.384078 6.567260 7.529024 6.555827 6.309191 9.486066 9.286401 10.622581 10.262958 11.489299 11.315170 3.063717 5.252560 3.925816 2.498263 3.541393 1.766015 0.000000 7.010393 11.694824 2.717270 4.402736 8.101587 5.521126 5.097717 7.080446 4.049118 2.157045 5.008361 3.494365 4.795253 1.090105 6.119110 4.590694 7.058893 5.759691 6.899537 6.696268 6.149500 8.672525 8.577228 9.670201 9.495584 10.497852 10.407921 2.476298 5.943321 4.803127 3.702779 4.043347 1.758404 1.771345 0.000000 4.874101 8.203808 2.343206 3.850106 4.517751 3.397164 3.152949 4.168229 2.698179 3.094908 3.609711 4.164789 2.141472 4.004767 3.359860 1.080495 3.839228 2.119983 3.356661 3.989355 3.641931 4.966853 4.838356 6.060165 5.845180 6.894813 6.791241 2.812018 4.430763 4.211142 4.963466 4.765121 4.826504 4.595727 3.755104 0.000000 2.777607 7.913138 5.811541 5.070043 2.575682 5.075468 5.956411 5.108074 4.718681 6.345314 5.145370 6.218393 3.409356 7.815239 2.151051 3.840977 1.082051 3.383670 2.141080 4.492722 5.919862 3.669332 4.122062 4.760357 5.455207 5.950116 6.234603 5.974885 4.851087 6.224782 7.116717 6.341023 8.367806 8.327679 8.080916 4.921156 0.000000 5.578320 6.228984 4.708136 5.696103 2.673332 4.843273 4.689430 4.574980 4.653847 5.319276 5.408800 6.224152 3.403715 6.293369 3.845948 2.138291 3.390322 1.082328 2.154365 4.766113 4.498827 2.851277 3.081360 3.725652 4.067912 4.581124 4.713627 4.732620 5.964409 6.241273 7.155112 6.596332 6.975642 6.989081 5.954656 2.433530 4.284676 0.000000 3.401363 8.201138 4.742772 4.571333 5.094714 2.126430 3.211539 2.139309 3.709243 5.941138 2.818528 5.868631 3.389708 7.127592 3.149370 4.022696 3.593826 4.401539 4.185449 1.079120 3.132414 5.375093 4.661907 6.741070 5.586078 7.408538 6.905090 6.215250 2.513876 3.685868 6.309996 6.588514 8.019988 7.147397 7.385505 4.644076 3.964971 5.220492 0.000000 6.770393 7.027374 4.890713 6.389019 6.220013 3.103411 2.089316 2.140033 5.007203 6.243662 4.435321 7.055825 4.869890 6.774405 5.639037 4.343904 5.910579 4.689697 5.462323 3.115431 1.079032 5.854030 4.759432 6.941891 4.994413 7.107940 6.229350 6.506968 5.152533 4.739520 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4.933061 4.890284 5.127111 4.669152 3.377683 2.137367 3.857088 1.081623 3.390441 2.148613 8.836059 7.609772 8.119775 10.445907 10.357555 10.897047 10.321344 9.644180 6.108996 6.053291 4.663931 5.456057 4.476968 2.438840 4.939463 0.000000 9.370752 2.855595 10.026567 10.676670 4.480550 9.142390 9.057645 7.710818 9.691893 10.722703 10.062522 11.456235 8.271891 11.733633 7.984063 7.350448 6.768741 6.008393 5.655190 8.361220 8.196024 3.379799 3.864380 2.137888 3.390949 1.081448 2.150523 10.094188 10.309452 11.010331 12.411668 11.727470 12.391121 12.406886 11.339522 7.814794 6.833552 5.441619 8.481894 8.096639 4.947233 2.460726 4.288481 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3246042 0.0864823 0.0815454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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0.000000 3.992320 6.753065 5.004285 5.107746 1.379541 4.898218 5.574535 4.951759 4.347525 5.513049 5.092068 5.938224 2.814071 6.808852 2.400199 2.393835 1.390754 1.392058 0.000000 4.218002 8.923876 4.115071 4.591134 5.554863 1.346279 2.210325 1.324640 3.411420 5.468133 2.518058 5.710055 3.271531 6.497560 3.596338 3.622048 4.207555 4.235510 4.487155 0.000000 6.066836 8.752740 4.248363 5.597618 6.572127 2.094665 1.321185 1.362265 4.240441 5.675213 3.493288 6.336643 4.342660 6.283348 5.143976 4.152019 5.704449 4.821205 5.552864 2.101056 0.000000 6.230828 4.524142 7.015131 7.454441 1.388302 6.631546 7.048245 5.949390 6.562048 7.568566 7.167588 8.205204 5.074036 8.692313 4.748095 4.275916 3.572941 2.914560 2.393657 5.953286 6.629844 0.000000 6.521035 4.026648 7.028893 7.687942 2.427991 6.164898 6.453443 5.075400 6.612778 7.813898 6.957806 8.514506 5.241152 8.875980 5.053835 4.407705 4.056981 3.212410 2.970457 5.337121 5.811000 1.393622 0.000000 7.389147 4.026104 8.035757 8.518410 2.372323 7.930004 8.271613 7.257322 7.691964 8.435833 8.425005 9.140091 6.204139 9.478182 5.910313 5.313236 4.706921 3.925417 3.520301 7.310603 7.856193 1.390507 2.424225 0.000000 7.889040 2.732003 8.063898 8.933909 3.687347 7.143442 7.237717 5.781231 7.786120 8.876336 8.074252 9.697527 6.483703 9.814737 6.408667 5.527014 5.446480 4.366112 4.316528 6.294111 6.429398 2.405485 1.391897 2.795823 0.000000 8.623566 2.731472 8.962661 9.663637 3.652926 8.718877 8.904391 7.773267 8.727704 9.435883 9.374338 10.257676 7.290084 10.370699 7.107783 6.279930 5.949443 4.921016 4.715904 8.041386 8.331133 2.406354 2.799147 1.393165 2.428333 0.000000 8.824128 1.767391 8.958024 9.831211 4.143055 8.356145 8.427502 7.113887 8.751460 9.618250 9.201773 10.492425 7.392171 10.509437 7.301808 6.352994 6.238112 5.083854 5.016103 7.583993 7.681919 2.756757 2.401682 2.399673 1.392147 1.390782 0.000000 5.008846 10.448129 2.077618 2.787394 6.105286 4.855721 5.077476 6.423717 2.683538 1.096537 4.152849 2.162445 2.949568 2.160870 4.032720 2.993328 4.891556 4.065128 4.897923 5.731922 6.015424 6.870984 7.264203 7.626399 8.326999 8.652063 8.951413 0.000000 2.807898 11.004414 3.318533 2.578707 6.456856 2.065650 3.306483 3.929482 2.160314 4.312073 1.087939 3.868045 2.867419 5.475125 3.108026 4.032008 4.351475 5.064685 5.182962 2.665687 4.141743 7.309983 7.140942 8.604520 8.327104 9.616934 9.477014 4.819001 0.000000 4.344205 11.566028 2.533707 2.683087 7.469484 2.081879 2.645670 4.235786 2.151299 3.606179 1.089104 3.407146 3.472264 4.369954 4.286403 4.330302 5.569378 5.605720 6.119733 3.310932 3.855377 8.183754 7.947192 9.418822 9.012632 10.340181 10.141001 4.419753 1.776216 0.000000 5.058715 12.960568 2.778872 2.078900 8.257916 4.954889 5.364613 7.082820 2.954338 2.176712 3.676859 1.094830 4.246737 2.683930 5.073964 5.075707 6.372365 6.373289 6.925280 6.119104 6.626422 9.191990 9.416599 10.165088 10.576602 11.254874 11.425140 3.057553 4.098893 3.310119 0.000000 4.554196 12.402429 3.228462 2.069305 7.354932 5.595095 6.171392 7.549762 3.152954 2.196064 4.365959 1.090995 3.872091 3.137555 4.463197 4.659719 5.581819 5.741415 6.133315 6.537367 7.292012 8.401630 8.876095 9.237411 10.094825 10.419963 10.792056 2.406564 4.639037 4.423318 1.790478 0.000000 7.033839 12.520822 3.363255 4.181167 8.592612 6.328145 6.235730 8.091032 4.399783 2.143271 5.513162 2.862018 5.232202 1.093649 6.368497 5.317910 7.358490 6.456565 7.390232 7.478047 7.357513 9.277578 9.590740 9.967838 10.546372 10.898414 11.150646 2.510784 6.280239 5.270177 2.940106 3.068416 0.000000 6.797272 12.540092 2.655746 3.838159 8.789552 5.237561 4.997375 7.074849 3.810867 2.153035 4.493375 2.813195 4.992236 1.093165 6.233187 5.201131 7.372286 6.510297 7.483633 6.512221 6.209423 9.417545 9.488470 10.289861 10.422050 11.164803 11.209564 3.068988 5.361262 3.997412 2.506702 3.550402 1.777821 0.000000 7.062072 11.262708 2.702533 4.421627 7.957873 5.454771 5.067877 6.930906 4.048493 2.152651 5.022552 3.504244 4.754349 1.092571 6.080969 4.492760 6.971326 5.619185 6.767054 6.560882 6.058234 8.424861 8.546621 9.143914 9.366292 9.923028 10.010334 2.484266 5.976401 4.851148 3.721317 4.068235 1.771363 1.778519 0.000000 4.913352 8.128855 2.321235 3.845829 4.565114 3.451212 3.460611 4.231399 2.679181 3.034825 3.626292 4.127112 2.136336 3.927866 3.364241 1.081825 3.850036 2.135495 3.372491 3.927505 3.916896 4.957451 4.969401 5.895109 5.914493 6.719050 6.710060 2.707776 4.399298 4.255010 4.917801 4.718891 4.734715 4.538201 3.645858 0.000000 2.799615 8.251760 5.848329 5.094262 2.553342 5.383768 6.438395 5.675679 4.756032 6.298933 5.272162 6.198921 3.423449 7.766208 2.158865 3.850345 1.082163 3.392416 2.142647 4.860907 6.529219 3.832576 4.399088 4.883486 5.773566 6.151918 6.507903 5.832854 4.918618 6.327193 7.121015 6.257079 8.279371 8.324161 7.996603 4.932089 0.000000 5.626982 5.925531 4.718024 5.706938 2.709477 5.074075 5.218320 4.941417 4.675384 5.229555 5.516197 6.167542 3.420665 6.170255 3.860844 2.149921 3.400279 1.082277 2.156392 4.901053 5.108090 2.692047 2.932546 3.470860 3.834231 4.267870 4.401542 4.556256 6.000523 6.372004 7.107234 6.494392 6.798481 6.916016 5.792912 2.462945 4.288931 0.000000 3.551759 9.030271 4.641491 4.627010 5.230030 2.132381 3.236892 2.154336 3.655511 5.871974 2.838914 5.905122 3.307880 7.055723 3.193710 3.882708 3.709668 4.330426 4.240340 1.078982 3.159544 5.773617 5.259585 7.159171 6.327493 7.981042 7.605944 6.059405 2.575902 3.750290 6.373432 6.617702 7.965726 7.121511 7.220709 4.437286 4.169668 5.121715 0.000000 7.119515 8.640587 4.937153 6.517439 7.189994 3.135703 2.101522 2.154909 5.145186 6.316522 4.482119 7.126017 5.242034 6.733822 6.107597 4.849805 6.580313 5.420767 6.263552 3.143084 1.079467 7.065447 6.139698 8.205745 6.544138 8.520159 7.756175 6.642490 5.189568 4.724704 7.381464 8.095528 7.814582 6.640778 6.360862 4.456438 7.424282 5.512763 4.173186 0.000000 5.860780 4.882729 6.454167 7.072373 2.680746 5.245263 5.596512 4.071252 5.947372 7.378368 6.110648 8.001428 4.660900 8.478227 4.477013 3.986346 3.646188 3.023833 2.795020 4.323806 4.921679 2.154793 1.083205 3.404400 2.150794 3.882327 3.387053 6.958882 6.254748 7.101610 8.840869 8.451784 9.264895 8.992699 8.212915 4.583027 4.042561 3.015587 4.232271 5.334474 0.000000 7.452743 4.889737 8.266274 8.580961 2.578138 8.450302 8.864546 8.007188 7.906985 8.493266 8.781457 9.129575 6.409775 9.552110 6.043060 5.599333 4.822584 4.249699 3.746611 7.921962 8.579088 2.143414 3.399399 1.083292 3.878978 2.158475 3.389459 7.602196 8.929098 9.771175 10.191247 9.098528 9.933546 10.426376 9.272339 6.219877 4.917519 3.889025 7.716603 8.990905 4.289843 0.000000 8.335157 2.871859 8.337233 9.323844 4.572351 7.122435 7.104216 5.498852 8.092497 9.276711 8.200986 10.120836 6.905950 10.157349 6.907862 5.976261 6.068236 4.972900 5.029033 6.207729 6.142009 3.389769 2.150329 3.878551 1.082744 3.408132 2.155313 8.830098 8.474846 9.090993 10.931914 10.613523 10.961576 10.677948 9.676920 6.272768 6.422717 4.469229 6.321662 6.132979 2.480129 4.961716 0.000000 9.536172 2.871953 9.825559 10.531497 4.522585 9.744088 9.902818 8.833660 9.642267 10.204114 10.362688 11.052288 8.205030 11.088162 8.026821 7.170446 6.852884 5.815822 5.626980 9.103473 9.348660 3.390374 3.881767 2.152763 3.408430 1.082631 2.154268 9.363172 10.619698 11.317709 12.068525 11.152793 11.550705 11.929443 10.609421 7.569184 7.017278 5.114676 9.047283 9.501931 4.964949 2.493532 4.300967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789410 0.0815714 0.0773542 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= 723 723 723 723 723 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 2754.7352537033 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 -0.0528057557 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.3521956639 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 -0.0526789418 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 2756.1531174144 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 -0.0535513158 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 2757.3451121465 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 -0.0532425744 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 2756.7049223401 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 -0.0531820405 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 2755.5239003534 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 -0.0531631018 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 2757.4231159567 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 -0.0533041502 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 2757.3988957549 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 -0.0532902649 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 2756.8122795634 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 -0.0532663206 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 2756.7095395876 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 -0.0532759837 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 2756.4510032834 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 -0.0532776623 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 2756.0872075477 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 -0.0532657021 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 2755.6423678901 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 -0.0532472781 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 2754.9059355303 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 -0.0532044198 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 2754.0228824859 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 -0.0531534024 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.8226727568 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 -0.0530369222 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.3128647089 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 -0.0530238600 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 2753.3852810068 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 -0.0531223047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.5738390919 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 -0.0528735038 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 2752.2522620181 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 -0.0531130217 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 2752.0332572038 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 -0.0530719107 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 2752.4234374486 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 -0.0530851987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.9209301089 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 -0.0528743981 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.0679320461 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 -0.0529157394 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.6738130089 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 -0.0530169399 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 2752.9149435497 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 -0.0531103876 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.0284450553 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 -0.0528697559 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.7187336278 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 -0.0529773970 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 2755.1308795930 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 -0.0532858008 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.0665608969 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 -0.0528678521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.8822371455 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 -0.0530434730 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 2739.2087598799 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 -0.0525439370 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.3215169912 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 -0.0528970539 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 2752.6471726936 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 -0.0530575681 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 2762.2203817402 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 -0.0535154047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.7678663156 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 -0.0530348098 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 2752.8356165384 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 -0.0530739543 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 2753.8289600068 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 -0.0531206320 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 2754.1514381450 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 -0.0531468809 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 2753.8106308080 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 -0.0531482669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.3325798109 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 -0.0529424778 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 2741.2608016855 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 -0.0526843388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.1050866410 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 -0.0528835124 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.3095903433 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 -0.0529327131 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 2752.9647224200 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 -0.0530748566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.7736200750 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 -0.0528542979 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 2750.2600311963 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 -0.0530058841 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.6405428093 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 -0.0529561692 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 2753.8288094228 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 -0.0530756139 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.7156490594 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 -0.0529778552 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.3178830286 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 -0.0529625152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.5924916750 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 -0.0529174134 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.8373380487 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 -0.0528758378 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4246298433 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 -0.0529568018 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.2268579291 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 -0.0528086613 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.7056938279 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 -0.0527530432 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.3677382537 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 -0.0528697361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.2877964515 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 -0.0527733953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.2115260958 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 -0.0527769949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.2370515297 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 -0.0527772548 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 2741.5358142491 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 -0.0526475954 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.4294406323 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 -0.0527486515 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.6491068952 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 -0.0527204607 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9407203117 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 -0.0527669369 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.6255143032 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 -0.0527217207 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.8383811478 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 -0.0527637501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.1698200288 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 -0.0527755081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.7304052095 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 -0.0527245448 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.4104511534 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 -0.0527112029 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.5949940088 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 -0.0527542436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9705814857 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 -0.0527681092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.5013290909 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 -0.0527149569 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.0135141290 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 -0.0526914986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.5885201720 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 -0.0527525626 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2745.0857488378 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 -0.0527721756 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 2742.9969642890 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 -0.0526911047 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 2742.8142540051 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 -0.0526822246 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= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.23D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37766823457 -2044.62802990038 -0.250361665808 -2044.93282855627 -0.304798655890 -2044.95414976044 -0.021321204177 -2044.96774904396 -0.013599283521 -2044.96820758163 -0.000458537665 -2044.96828223177 -0.000074650140 -2044.96828582415 -0.000003592381 -2044.96828614591 -0.000000321758 -2044.96828619828 -0.000000052372 -2044.96828620130 -0.000000003020 -2044.96828620209 -0.000000000785 -2044.96828620212 -0.000000000031 -2044.96828620193 0.000000000190 -2044.96828620207 -0.000000000145 -2044.96828620189 0.000000000177 -2044.96828620 16 2.039014141168e+03 -1.042253222651e+04 3.531799240990e+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. 2.03190283e+00 -8.61134137e-01 9.59344520e-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 0.005489244 0.005184122 0.013854211 -0.011641441 -0.009816611 -0.002823380 -0.000412396 -0.012794720 -0.007660950 0.004705222 0.007898176 0.012393458 -0.002895741 0.012446702 0.001591066 0.006767649 0.006226427 0.008321098 0.010075727 -0.007863758 -0.013806781 -0.014258694 -0.004023368 0.002009705 -0.010287284 -0.003413452 0.004600664 0.005724126 0.006120410 -0.007321679 0.007126944 -0.000357567 0.006025698 0.010858866 0.004202634 -0.006119014 -0.000084904 0.001386400 -0.001670175 0.002237556 -0.001246056 -0.002977691 -0.003354432 -0.001574667 -0.004395059 0.000836416 -0.002038247 -0.004784068 -0.002177864 0.003669097 0.002337482 -0.000573626 -0.001182524 -0.005034954 0.007196726 -0.002471794 0.001356315 -0.001844828 0.008841413 0.014441683 -0.009031047 -0.011912863 -0.010218459 -0.005667463 -0.004743345 -0.002634124 0.003854999 -0.002734685 0.003194319 -0.001370027 0.004544596 -0.001183964 0.001100533 -0.004724468 0.001802786 -0.003927478 0.002678620 -0.002564276 0.005931437 0.005021857 0.001576856 -0.001701158 -0.000432935 0.001245357 -0.000688291 0.001621527 -0.000781139 0.000448371 0.000812413 -0.002318934 -0.000688997 -0.001435962 0.000699068 -0.001177130 0.001198103 0.000664116 0.001221775 0.002232826 -0.000539779 0.000067272 -0.001205908 0.001862543 -0.001947467 -0.000865973 -0.000705496 0.002053956 -0.000583287 0.000523947 -0.000860389 -0.000077532 -0.000233417 -0.001817215 0.000293139 0.000494424 0.000430048 0.000350044 -0.000244457 -0.000151997 -0.000357685 -0.000461517 0.000528198 0.001436822 -0.000402825 0.001312059 0.001004222 0.000215800 -0.000233940 -0.001082031 0.000150430 -0.001173314 -0.000230112 -0.000478891 0.014441683 0.005128290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97433194378 -2044.97435669228 -0.000024748501 -2044.97435665777 0.000000034509 -2044.97435697623 -0.000000318457 -2044.97435698471 -0.000000008483 -2044.97435698859 -0.000000003878 -2044.97435698831 0.000000000281 -2044.97435698872 -0.000000000415 -2044.97435698877 -0.000000000048 -2044.97435698853 0.000000000239 -2044.97435699 10 2.038176757580e+03 -1.029370935962e+04 3.467800535868e+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) PT1039800.700S Wed Jul 21 06:43:44 2021 1.19562156e+00 -1.34508279e+00 1.20785570e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.974357 3.191E-9 3.578E-6 2.1198126,-7.1378727,5.0180601,-0.4180035,-5.6161002,-4.7892063 C01 [X(C19H17Cl2N3O3)] 1.3468199 1.415941 -0.9374761 -0.000003756 -0.000001989 0.000006747 0.000002388 0.000002544 -0.000008999 0.000002578 0.000000757 0.000002379 -0.000000237 -0.000002548 0.000004505 -0.000000871 0.000000115 0.000001936 -0.000000403 -0.000009646 -0.000001314 -0.000000923 0.000002358 -0.000002412 0.000003281 -0.000002932 -0.000004840 -0.000001522 0.000001841 0.000002522 0.000001797 0.000004293 0.000005249 -0.000001108 -0.000004118 -0.000002692 -0.000003115 0.000000381 0.000007829 -0.000000343 -0.000001310 0.000001767 0.000001733 0.000005979 0.000004797 -0.000000623 -0.000003427 0.000002711 -0.000000417 -0.000000025 0.000000941 -0.000002423 -0.000003084 0.000003026 -0.000000784 0.000001443 0.000000226 0.000003077 -0.000000211 0.000000735 -0.000005727 -0.000003770 -0.000004245 -0.000000914 -0.000000003 -0.000006388 -0.000002666 -0.000001902 -0.000002212 0.000000755 -0.000001024 -0.000004101 0.000001484 0.000000554 -0.000002223 0.000000237 -0.000000586 -0.000007465 0.000000863 0.000001539 -0.000004130 0.000001463 0.000000988 -0.000007158 0.000002052 0.000004050 0.000005884 -0.000003613 -0.000005594 0.000001399 -0.000000483 -0.000001974 0.000002503 -0.000000688 0.000000675 0.000007408 0.000000706 0.000001623 0.000008836 0.000002987 0.000006187 0.000006368 0.000002166 0.000005009 0.000003954 0.000003818 0.000006667 0.000002965 0.000001576 0.000001904 0.000000500 -0.000002813 -0.000004381 0.000003166 0.000000844 0.000003144 -0.000001275 -0.000003428 -0.000005611 -0.000002482 0.000000657 -0.000000718 -0.000007856 -0.000000957 -0.000001021 -0.000005079 0.000000548 0.000001424 0.000000344 0.000000218 -0.000000861 -0.000009729 0.000002585 0.000003262 -0.000004100 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-BELVIS7 PAULAPLA Optimization difenoconazole_RS CONF48 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 CONF48 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/CONF48/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 1.7692 1.7674 1.4101 1.4479 1.4303 1.4424 1.3795 1.3883 1.3602 1.4526 1.3463 1.3212 1.3246 1.3623 1.5429 1.5367 1.5233 1.5104 1.0965 1.0879 1.0891 1.0948 1.091 1.4008 1.3993 1.0936 1.0932 1.0926 1.3906 1.3888 1.0818 1.3908 1.0822 1.3921 1.0823 1.079 1.0795 1.3936 1.3905 1.3919 1.0832 1.3932 1.0833 1.3921 1.0827 1.3908 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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 26 106.7065 108.5406 119.7216 122.0204 109.5093 128.1917 102.7318 102.872 106.1807 108.2581 111.1928 107.665 111.4265 111.866 100.9004 109.4652 108.6931 115.9889 110.194 110.974 112.7747 107.9368 109.1542 109.1751 108.4082 109.3498 103.9002 109.276 108.7413 111.4334 113.2463 109.9958 124.4763 118.6432 116.7198 109.7475 110.5515 110.5565 108.7749 108.2387 108.9168 122.1993 115.759 122.0207 122.5987 118.3021 119.099 119.298 121.1234 119.5755 118.8208 120.4216 120.7557 116.2742 123.1382 120.5368 110.23 122.7202 127.0498 114.6536 121.8603 123.4848 121.5651 117.237 121.0871 119.4391 120.3961 120.1646 119.6406 119.5808 120.7786 119.2331 120.1568 120.6082 119.0765 120.2878 120.6348 119.2182 119.2617 121.5201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -29.8805 -145.2495 91.4834 37.427 160.2034 -78.4396 8.8423 124.6131 -112.3716 14.1525 -104.8829 135.0378 -148.2114 34.3729 48.8658 -134.9218 -174.9398 -0.5402 79.7177 -159.5964 -40.8388 -93.561 27.1248 145.8825 0.5912 -179.3899 174.5481 -5.433 0.3297 -179.2665 -0.3603 179.6197 0.0087 179.5975 -73.3194 166.7052 47.6632 172.2854 52.31 -66.7321 49.5398 -70.4356 170.5224 -168.513 16.2565 -50.2689 134.5006 70.3108 -104.9197 -30.8245 86.7238 -148.6344 -148.9505 -31.4023 93.2396 83.9215 -158.5302 -33.8883 -177.3595 -57.3733 63.3151 -64.067 55.9192 176.6076 62.6712 -177.3426 -56.6542 2.3315 -175.9313 177.6455 -0.6173 176.4154 -3.4205 0.8164 -179.0195 -178.0135 1.332 0.3543 179.6998 -0.7395 179.7562 179.0952 -0.4091 -177.7398 -0.2522 2.9044 -179.608 177.7457 0.4362 -2.7517 179.9388 176.6605 -3.4917 0.5931 -179.5591 -176.3878 3.519 -0.1561 179.7507 -0.5196 179.9746 179.6323 0.1265 -0.3442 179.9922 179.7501 0.0865 -179.9656 0.02 -0.462 179.5236 -179.5994 0.415 0.063 -179.9226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00145 0.00252 0.00302 0.00455 0.00857 0.00899 0.01263 0.01456 0.01633 0.01662 0.01747 0.01771 0.01828 0.01950 0.02123 0.02156 0.02362 0.02396 0.02501 0.02581 0.02663 0.02729 0.02823 0.02950 0.02983 0.03175 0.03534 0.03688 0.03965 0.04226 0.04276 0.04439 0.04516 0.04748 0.04987 0.05790 0.05951 0.06158 0.07136 0.07302 0.08116 0.08545 0.09190 0.10021 0.10856 0.10997 0.10999 0.11174 0.11354 0.11505 0.11602 0.11714 0.11777 0.12067 0.12259 0.12405 0.12462 0.14432 0.14809 0.15335 0.15381 0.15809 0.17415 0.17532 0.18173 0.18740 0.19262 0.19439 0.19969 0.20937 0.21248 0.21876 0.22231 0.22948 0.23470 0.23682 0.24296 0.24353 0.24936 0.25087 0.25726 0.28048 0.28142 0.29057 0.30046 0.30634 0.31039 0.31581 0.32818 0.33291 0.33487 0.33553 0.33632 0.34169 0.34322 0.34523 0.34700 0.35042 0.35894 0.35961 0.36125 0.36157 0.36211 0.36308 0.36385 0.36626 0.36876 0.37229 0.38559 0.38933 0.40567 0.40710 0.41309 0.43047 0.44358 0.44648 0.46322 0.46665 0.46764 0.48485 0.49690 0.50948 0.51822 0.54555 0.55619 Angle between quadratic step and forces= 69.39 degrees. 1 2 0.00013481 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.34325 3.33989 2.66470 2.73613 2.70282 2.72575 2.60695 2.62351 2.57031 2.74494 2.54410 2.49668 2.50321 2.57431 2.91572 2.90396 2.87868 2.85424 2.07215 2.05591 2.05811 2.06893 2.06168 2.64710 2.64434 2.06670 2.06578 2.06466 2.62794 2.62440 2.04435 2.62814 2.04499 2.63061 2.04521 2.03898 2.03990 2.63356 2.62768 2.63030 2.04696 2.63270 2.04712 2.63078 2.04609 2.62820 2.04588 1.86238 1.89439 2.08954 2.12966 1.91130 2.23737 1.79301 1.79546 1.85320 1.88946 1.94068 1.87911 1.94476 1.95243 1.76104 1.91053 1.89705 2.02439 1.92325 1.93686 1.96829 1.88385 1.90510 1.90546 1.89208 1.90851 1.81340 1.90723 1.89789 1.94488 1.97652 1.91979 2.17252 2.07071 2.03714 1.91545 1.92949 1.92957 1.89848 1.88912 1.90096 2.13278 2.02038 2.12966 2.13975 2.06476 2.07867 2.08214 2.11400 2.08699 2.07381 2.10175 2.10758 2.02937 2.14917 2.10376 1.92388 2.14187 2.21744 2.00108 2.12686 2.15522 2.12171 2.04617 2.11337 2.08461 2.10131 2.09727 2.08812 2.08708 2.10798 2.08101 2.09713 2.10501 2.07828 2.09942 2.10547 2.08075 2.08151 2.12093 -0.52151 -2.53508 1.59669 0.65322 2.79608 -1.36903 0.15433 2.17491 -1.96125 0.24701 -1.83055 2.35685 -2.58678 0.59992 0.85287 -2.35483 -3.05328 -0.00943 1.39134 -2.78548 -0.71277 -1.63295 0.47342 2.54613 0.01032 -3.13094 3.04644 -0.09482 0.00575 -3.12879 -0.00629 3.13496 0.00015 3.13457 -1.27966 2.90955 0.83188 3.00695 0.91298 -1.16469 0.86463 -1.22933 2.97618 -2.94111 0.28373 -0.87736 2.34748 1.22716 -1.83119 -0.53799 1.51362 -2.59416 -2.59968 -0.54807 1.62734 1.46471 -2.76687 -0.59146 -3.09551 -1.00135 1.10506 -1.11818 0.97597 3.08238 1.09382 -3.09521 -0.98880 0.04069 -3.07058 3.10050 -0.01077 3.07903 -0.05970 0.01425 -3.12448 -3.10692 0.02325 0.00618 3.13635 -0.01291 3.13734 3.12580 -0.00714 -3.10215 -0.00440 0.05069 -3.13475 3.10225 0.00761 -0.04803 3.14052 3.08331 -0.06094 0.01035 -3.13390 -3.07855 0.06142 -0.00272 3.13724 -0.00907 3.14115 3.13517 0.00221 -0.00601 3.14146 3.13723 0.00151 -3.14099 0.00035 -0.00806 3.13328 -3.13460 0.00724 0.00110 -3.14024 0.00000 -0.00000 0.00000 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0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00007 0.00007 0.00008 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 -0.00006 -0.00010 0.00018 0.00020 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00005 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00002 0.00003 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 3.34326 3.33988 2.66470 2.73614 2.70281 2.72574 2.60696 2.62352 2.57030 2.74494 2.54410 2.49668 2.50320 2.57430 2.91572 2.90396 2.87867 2.85424 2.07215 2.05591 2.05811 2.06893 2.06168 2.64710 2.64435 2.06670 2.06578 2.06466 2.62795 2.62440 2.04435 2.62814 2.04499 2.63061 2.04521 2.03898 2.03990 2.63356 2.62767 2.63030 2.04696 2.63270 2.04712 2.63078 2.04609 2.62820 2.04588 1.86236 1.89439 2.08951 2.12966 1.91130 2.23736 1.79301 1.79546 1.85320 1.88947 1.94068 1.87910 1.94477 1.95243 1.76103 1.91054 1.89705 2.02440 1.92324 1.93686 1.96831 1.88383 1.90511 1.90545 1.89209 1.90851 1.81340 1.90722 1.89790 1.94487 1.97653 1.91979 2.17253 2.07071 2.03714 1.91546 1.92949 1.92958 1.89848 1.88912 1.90096 2.13279 2.02036 2.12966 2.13975 2.06476 2.07867 2.08214 2.11400 2.08698 2.07381 2.10176 2.10758 2.02937 2.14916 2.10377 1.92387 2.14188 2.21744 2.00108 2.12687 2.15522 2.12169 2.04619 2.11337 2.08461 2.10130 2.09728 2.08812 2.08708 2.10798 2.08101 2.09714 2.10501 2.07828 2.09942 2.10548 2.08075 2.08151 2.12093 -0.52156 -2.53512 1.59665 0.65329 2.79615 -1.36895 0.15433 2.17492 -1.96125 0.24705 -1.83050 2.35690 -2.58684 0.59982 0.85304 -2.35463 -3.05326 -0.00945 1.39134 -2.78551 -0.71281 -1.63290 0.47344 2.54614 0.01035 -3.13092 3.04643 -0.09485 0.00576 -3.12877 -0.00631 3.13494 0.00016 3.13457 -1.27968 2.90957 0.83190 3.00694 0.91300 -1.16466 0.86463 -1.22931 2.97621 -2.94101 0.28382 -0.87727 2.34757 1.22724 -1.83111 -0.53805 1.51354 -2.59423 -2.59975 -0.54815 1.62726 1.46463 -2.76696 -0.59155 -3.09553 -1.00138 1.10504 -1.11821 0.97594 3.08236 1.09379 -3.09524 -0.98883 0.04068 -3.07059 3.10049 -0.01078 3.07905 -0.05969 0.01427 -3.12447 -3.10692 0.02325 0.00618 3.13635 -0.01292 3.13732 3.12579 -0.00715 -3.10217 -0.00440 0.05066 -3.13475 3.10229 0.00762 -0.04799 3.14053 3.08332 -0.06093 0.01034 -3.13391 -3.07855 0.06141 -0.00271 3.13725 -0.00907 3.14115 3.13517 0.00221 -0.00602 3.14145 3.13723 0.00151 -3.14097 0.00036 -0.00804 3.13329 -3.13462 0.00724 0.00107 -3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000584 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.374373e-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 1.7692 1.7674 1.4101 1.4479 1.4303 1.4424 1.3795 1.3883 1.3602 1.4526 1.3463 1.3212 1.3246 1.3623 1.5429 1.5367 1.5233 1.5104 1.0965 1.0879 1.0891 1.0948 1.091 1.4008 1.3993 1.0936 1.0932 1.0926 1.3906 1.3888 1.0818 1.3908 1.0822 1.3921 1.0823 1.079 1.0795 1.3936 1.3905 1.3919 1.0832 1.3932 1.0833 1.3921 1.0827 1.3908 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.7065 108.5406 119.7216 122.0204 109.5093 128.1917 102.7318 102.872 106.1807 108.2581 111.1928 107.665 111.4265 111.866 100.9004 109.4652 108.6931 115.9889 110.194 110.974 112.7747 107.9368 109.1542 109.1751 108.4082 109.3498 103.9002 109.276 108.7413 111.4334 113.2463 109.9958 124.4763 118.6432 116.7198 109.7475 110.5515 110.5565 108.7749 108.2387 108.9168 122.1993 115.759 122.0207 122.5987 118.3021 119.099 119.298 121.1234 119.5755 118.8208 120.4216 120.7557 116.2742 123.1382 120.5368 110.23 122.7202 127.0498 114.6536 121.8603 123.4848 121.5651 117.237 121.0871 119.4391 120.3961 120.1646 119.6406 119.5808 120.7786 119.2331 120.1568 120.6082 119.0765 120.2878 120.6348 119.2182 119.2617 121.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.8805 -145.2495 91.4834 37.427 160.2034 -78.4396 8.8423 124.6131 -112.3716 14.1525 -104.8829 135.0378 -148.2114 34.3729 48.8658 -134.9218 -174.9398 -0.5402 79.7177 -159.5964 -40.8388 -93.561 27.1248 145.8825 0.5912 -179.3899 174.5481 -5.433 0.3297 -179.2665 -0.3603 179.6197 0.0087 179.5975 -73.3194 166.7052 47.6632 172.2854 52.31 -66.7321 49.5398 -70.4356 170.5224 -168.513 16.2565 -50.2689 134.5006 70.3108 -104.9197 -30.8245 86.7238 -148.6344 -148.9505 -31.4023 93.2396 83.9215 -158.5302 -33.8883 -177.3595 -57.3733 63.3151 -64.067 55.9192 176.6076 62.6712 -177.3426 -56.6542 2.3315 -175.9313 177.6455 -0.6173 176.4154 -3.4205 0.8164 -179.0195 -178.0135 1.332 0.3543 179.6998 -0.7395 179.7562 179.0952 -0.4091 -177.7398 -0.2522 2.9044 -179.608 177.7457 0.4362 -2.7517 179.9388 176.6605 -3.4917 0.5931 -179.5591 -176.3878 3.519 -0.1561 179.7507 -0.5196 179.9746 179.6323 0.1265 -0.3442 179.9922 179.7501 0.0865 -179.9656 0.02 -0.462 179.5236 -179.5994 0.415 0.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.8142540051 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 -0.0526822246 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.530030 0.000000 4.600060 10.395867 0.000000 3.045840 11.442926 2.271143 0.000000 5.026114 5.910225 6.354792 6.438799 0.000000 4.231447 9.713296 3.007432 3.703552 6.137329 0.000000 5.509859 9.625259 3.140230 4.521200 6.769206 1.360152 0.000000 5.460083 8.265738 4.798419 5.704097 5.859422 2.190994 2.258938 0.000000 3.222122 10.297123 1.410097 1.430269 5.725974 2.495147 3.232135 4.400758 0.000000 5.036315 11.091508 1.447898 2.335975 6.806818 4.406679 4.578770 6.200946 2.293169 0.000000 3.481294 10.675694 2.394221 2.401172 6.426838 1.452562 2.460705 3.602285 1.542933 3.569885 0.000000 4.386187 12.059931 2.291534 1.442406 7.246534 4.663728 5.165737 6.683754 2.331994 1.523332 3.445539 0.000000 2.780882 9.007352 2.432397 2.452135 4.191198 2.918567 3.731693 4.177702 1.536708 3.122840 2.551124 3.377810 0.000000 6.515560 11.862762 2.415620 3.670204 8.063334 5.325093 5.158754 7.059517 3.608987 1.510400 4.617197 2.572604 4.527002 0.000000 1.769174 9.001266 3.754963 3.045544 3.632070 3.650380 4.714208 4.620573 2.600133 4.293992 3.271782 4.195549 1.400785 5.770042 0.000000 4.047174 7.903857 2.742264 3.609113 3.681288 3.395469 3.784883 4.118567 2.526093 3.416296 3.493470 4.182033 1.399326 4.587274 2.383903 0.000000 2.683710 7.979209 4.865244 4.388252 2.352857 4.592015 5.554047 4.998071 3.875943 5.361777 4.515647 5.428022 2.441692 6.797955 1.390648 2.768255 0.000000 4.544921 6.703538 4.124839 4.802680 2.437329 4.393627 4.783369 4.537594 3.828280 4.678655 4.683793 5.417143 2.445559 5.812847 2.778600 1.388772 2.416476 0.000000 3.992320 6.753065 5.004285 5.107746 1.379541 4.898218 5.574535 4.951759 4.347525 5.513049 5.092068 5.938224 2.814071 6.808852 2.400199 2.393835 1.390754 1.392058 0.000000 4.218002 8.923876 4.115071 4.591134 5.554863 1.346279 2.210325 1.324640 3.411420 5.468133 2.518058 5.710055 3.271531 6.497560 3.596338 3.622048 4.207555 4.235510 4.487155 0.000000 6.066836 8.752740 4.248363 5.597618 6.572127 2.094665 1.321185 1.362265 4.240441 5.675213 3.493288 6.336643 4.342660 6.283348 5.143976 4.152019 5.704449 4.821205 5.552864 2.101056 0.000000 6.230828 4.524142 7.015131 7.454441 1.388302 6.631546 7.048245 5.949390 6.562048 7.568566 7.167588 8.205204 5.074036 8.692313 4.748095 4.275916 3.572941 2.914560 2.393657 5.953286 6.629844 0.000000 6.521035 4.026648 7.028893 7.687942 2.427991 6.164898 6.453443 5.075400 6.612778 7.813898 6.957806 8.514506 5.241152 8.875980 5.053835 4.407705 4.056981 3.212410 2.970457 5.337121 5.811000 1.393622 0.000000 7.389147 4.026104 8.035757 8.518410 2.372323 7.930004 8.271613 7.257322 7.691964 8.435833 8.425005 9.140091 6.204139 9.478182 5.910313 5.313236 4.706921 3.925417 3.520301 7.310603 7.856193 1.390507 2.424225 0.000000 7.889040 2.732003 8.063898 8.933909 3.687347 7.143442 7.237717 5.781231 7.786120 8.876336 8.074252 9.697527 6.483703 9.814737 6.408667 5.527014 5.446480 4.366112 4.316528 6.294111 6.429398 2.405485 1.391897 2.795823 0.000000 8.623566 2.731472 8.962661 9.663637 3.652926 8.718877 8.904391 7.773267 8.727704 9.435883 9.374338 10.257676 7.290084 10.370699 7.107783 6.279930 5.949443 4.921016 4.715904 8.041386 8.331133 2.406354 2.799147 1.393165 2.428333 0.000000 8.824128 1.767391 8.958024 9.831211 4.143055 8.356145 8.427502 7.113887 8.751460 9.618250 9.201773 10.492425 7.392171 10.509437 7.301808 6.352994 6.238112 5.083854 5.016103 7.583993 7.681919 2.756757 2.401682 2.399673 1.392147 1.390782 0.000000 5.008846 10.448129 2.077618 2.787394 6.105286 4.855721 5.077476 6.423717 2.683538 1.096537 4.152849 2.162445 2.949568 2.160870 4.032720 2.993328 4.891556 4.065128 4.897923 5.731922 6.015424 6.870984 7.264203 7.626399 8.326999 8.652063 8.951413 0.000000 2.807898 11.004414 3.318533 2.578707 6.456856 2.065650 3.306483 3.929482 2.160314 4.312073 1.087939 3.868045 2.867419 5.475125 3.108026 4.032008 4.351475 5.064685 5.182962 2.665687 4.141743 7.309983 7.140942 8.604520 8.327104 9.616934 9.477014 4.819001 0.000000 4.344205 11.566028 2.533707 2.683087 7.469484 2.081879 2.645670 4.235786 2.151299 3.606179 1.089104 3.407146 3.472264 4.369954 4.286403 4.330302 5.569378 5.605720 6.119733 3.310932 3.855377 8.183754 7.947192 9.418822 9.012632 10.340181 10.141001 4.419753 1.776216 0.000000 5.058715 12.960568 2.778872 2.078900 8.257916 4.954889 5.364613 7.082820 2.954338 2.176712 3.676859 1.094830 4.246737 2.683930 5.073964 5.075707 6.372365 6.373289 6.925280 6.119104 6.626422 9.191990 9.416599 10.165088 10.576602 11.254874 11.425140 3.057553 4.098893 3.310119 0.000000 4.554196 12.402429 3.228462 2.069305 7.354932 5.595095 6.171392 7.549762 3.152954 2.196064 4.365959 1.090995 3.872091 3.137555 4.463197 4.659719 5.581819 5.741415 6.133315 6.537367 7.292012 8.401630 8.876095 9.237411 10.094825 10.419963 10.792056 2.406564 4.639037 4.423318 1.790478 0.000000 7.033839 12.520822 3.363255 4.181167 8.592612 6.328145 6.235730 8.091032 4.399783 2.143271 5.513162 2.862018 5.232202 1.093649 6.368497 5.317910 7.358490 6.456565 7.390232 7.478047 7.357513 9.277578 9.590740 9.967838 10.546372 10.898414 11.150646 2.510784 6.280239 5.270177 2.940106 3.068416 0.000000 6.797272 12.540092 2.655746 3.838159 8.789552 5.237561 4.997375 7.074849 3.810867 2.153035 4.493375 2.813195 4.992236 1.093165 6.233187 5.201131 7.372286 6.510297 7.483633 6.512221 6.209423 9.417545 9.488470 10.289861 10.422050 11.164803 11.209564 3.068988 5.361262 3.997412 2.506702 3.550402 1.777821 0.000000 7.062072 11.262708 2.702533 4.421627 7.957873 5.454771 5.067877 6.930906 4.048493 2.152651 5.022552 3.504244 4.754349 1.092571 6.080969 4.492760 6.971326 5.619185 6.767054 6.560882 6.058234 8.424861 8.546621 9.143914 9.366292 9.923028 10.010334 2.484266 5.976401 4.851148 3.721317 4.068235 1.771363 1.778519 0.000000 4.913352 8.128855 2.321235 3.845829 4.565114 3.451212 3.460611 4.231399 2.679181 3.034825 3.626292 4.127112 2.136336 3.927866 3.364241 1.081825 3.850036 2.135495 3.372491 3.927505 3.916896 4.957451 4.969401 5.895109 5.914493 6.719050 6.710060 2.707776 4.399298 4.255010 4.917801 4.718891 4.734715 4.538201 3.645858 0.000000 2.799615 8.251760 5.848329 5.094262 2.553342 5.383768 6.438395 5.675679 4.756032 6.298933 5.272162 6.198921 3.423449 7.766208 2.158865 3.850345 1.082163 3.392416 2.142647 4.860907 6.529219 3.832576 4.399088 4.883486 5.773566 6.151918 6.507903 5.832854 4.918618 6.327193 7.121015 6.257079 8.279371 8.324161 7.996603 4.932089 0.000000 5.626982 5.925531 4.718024 5.706938 2.709477 5.074075 5.218320 4.941417 4.675384 5.229555 5.516197 6.167542 3.420665 6.170255 3.860844 2.149921 3.400279 1.082277 2.156392 4.901053 5.108090 2.692047 2.932546 3.470860 3.834231 4.267870 4.401542 4.556256 6.000523 6.372004 7.107234 6.494392 6.798481 6.916016 5.792912 2.462945 4.288931 0.000000 3.551759 9.030271 4.641491 4.627010 5.230030 2.132381 3.236892 2.154336 3.655511 5.871974 2.838914 5.905122 3.307880 7.055723 3.193710 3.882708 3.709668 4.330426 4.240340 1.078982 3.159544 5.773617 5.259585 7.159171 6.327493 7.981042 7.605944 6.059405 2.575902 3.750290 6.373432 6.617702 7.965726 7.121511 7.220709 4.437286 4.169668 5.121715 0.000000 7.119515 8.640587 4.937153 6.517439 7.189994 3.135703 2.101522 2.154909 5.145186 6.316522 4.482119 7.126017 5.242034 6.733822 6.107597 4.849805 6.580313 5.420767 6.263552 3.143084 1.079467 7.065447 6.139698 8.205745 6.544138 8.520159 7.756175 6.642490 5.189568 4.724704 7.381464 8.095528 7.814582 6.640778 6.360862 4.456438 7.424282 5.512763 4.173186 0.000000 5.860780 4.882729 6.454167 7.072373 2.680746 5.245263 5.596512 4.071252 5.947372 7.378368 6.110648 8.001428 4.660900 8.478227 4.477013 3.986346 3.646188 3.023833 2.795020 4.323806 4.921679 2.154793 1.083205 3.404400 2.150794 3.882327 3.387053 6.958882 6.254748 7.101610 8.840869 8.451784 9.264895 8.992699 8.212915 4.583027 4.042561 3.015587 4.232271 5.334474 0.000000 7.452743 4.889737 8.266274 8.580961 2.578138 8.450302 8.864546 8.007188 7.906985 8.493266 8.781457 9.129575 6.409775 9.552110 6.043060 5.599333 4.822584 4.249699 3.746611 7.921962 8.579088 2.143414 3.399399 1.083292 3.878978 2.158475 3.389459 7.602196 8.929098 9.771175 10.191247 9.098528 9.933546 10.426376 9.272339 6.219877 4.917519 3.889025 7.716603 8.990905 4.289843 0.000000 8.335157 2.871859 8.337233 9.323844 4.572351 7.122435 7.104216 5.498852 8.092497 9.276711 8.200986 10.120836 6.905950 10.157349 6.907862 5.976261 6.068236 4.972900 5.029033 6.207729 6.142009 3.389769 2.150329 3.878551 1.082744 3.408132 2.155313 8.830098 8.474846 9.090993 10.931914 10.613523 10.961576 10.677948 9.676920 6.272768 6.422717 4.469229 6.321662 6.132979 2.480129 4.961716 0.000000 9.536172 2.871953 9.825559 10.531497 4.522585 9.744088 9.902818 8.833660 9.642267 10.204114 10.362688 11.052288 8.205030 11.088162 8.026821 7.170446 6.852884 5.815822 5.626980 9.103473 9.348660 3.390374 3.881767 2.152763 3.408430 1.082631 2.154268 9.363172 10.619698 11.317709 12.068525 11.152793 11.550705 11.929443 10.609421 7.569184 7.017278 5.114676 9.047283 9.501931 4.964949 2.493532 4.300967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789410 0.0815714 0.0773542 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= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.23D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97435698845 -2044.97435699 1 2.038176757452e+03 -1.029370936176e+04 3.467800538134e+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. 13652 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= 3.42D+02 8.82D+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= 6.54D+01 1.12D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.23D-01 4.58D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.68D-03 3.48D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.52D-06 2.16D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.80D-08 9.72D-06. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.75D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.47D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 846 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.205 -29.210 337.996 -22.155 22.284 314.858 479.371 -30.724 391.443 -30.727 33.186 366.041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159342.400S Wed Jul 21 09:29:54 2021 1.19562176e+00 -1.34508274e+00 1.20785571e+00 4.50205123e+02 -2.92098234e+01 3.37996455e+02 -2.21552531e+01 2.22839113e+01 3.14858073e+02 -6.4386 -0.0007 0.0010 0.0013 5.6631 9.3231 13.3752 21.3323 33.2685 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 7.7013 19.4266 33.1766 37.9585 46.7216 55.7307 77.7841 84.2642 86.3371 107.6608 137.7663 171.3906 175.0548 187.2503 192.9911 224.8851 228.7655 256.4846 273.7326 292.6136 317.9411 336.2173 352.6056 377.0295 403.0422 405.2041 425.3728 427.1332 461.6583 475.0992 478.8226 514.7242 554.1045 583.9388 594.6807 616.7546 638.5006 658.5754 669.7829 679.1731 692.8045 702.4918 731.4661 741.6839 745.5991 777.6884 819.0684 823.7718 845.7077 855.7755 860.3531 881.1194 886.7129 905.1454 907.9280 922.9870 943.1544 945.4721 959.6848 967.2800 979.7262 985.8961 997.5203 1023.3470 1024.9519 1029.3845 1045.3210 1083.3321 1090.7007 1094.4400 1133.0694 1142.4837 1145.1826 1156.4585 1164.4046 1182.0483 1190.2050 1197.7513 1209.6941 1232.7266 1239.5935 1241.4767 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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 21-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 CONF48 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 2742.8142540051 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 -0.0526822246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.530030 0.000000 4.600060 10.395867 0.000000 3.045840 11.442926 2.271143 0.000000 5.026114 5.910225 6.354792 6.438799 0.000000 4.231447 9.713296 3.007432 3.703552 6.137329 0.000000 5.509859 9.625259 3.140230 4.521200 6.769206 1.360152 0.000000 5.460083 8.265738 4.798419 5.704097 5.859422 2.190994 2.258938 0.000000 3.222122 10.297123 1.410097 1.430269 5.725974 2.495147 3.232135 4.400758 0.000000 5.036315 11.091508 1.447898 2.335975 6.806818 4.406679 4.578770 6.200946 2.293169 0.000000 3.481294 10.675694 2.394221 2.401172 6.426838 1.452562 2.460705 3.602285 1.542933 3.569885 0.000000 4.386187 12.059931 2.291534 1.442406 7.246534 4.663728 5.165737 6.683754 2.331994 1.523332 3.445539 0.000000 2.780882 9.007352 2.432397 2.452135 4.191198 2.918567 3.731693 4.177702 1.536708 3.122840 2.551124 3.377810 0.000000 6.515560 11.862762 2.415620 3.670204 8.063334 5.325093 5.158754 7.059517 3.608987 1.510400 4.617197 2.572604 4.527002 0.000000 1.769174 9.001266 3.754963 3.045544 3.632070 3.650380 4.714208 4.620573 2.600133 4.293992 3.271782 4.195549 1.400785 5.770042 0.000000 4.047174 7.903857 2.742264 3.609113 3.681288 3.395469 3.784883 4.118567 2.526093 3.416296 3.493470 4.182033 1.399326 4.587274 2.383903 0.000000 2.683710 7.979209 4.865244 4.388252 2.352857 4.592015 5.554047 4.998071 3.875943 5.361777 4.515647 5.428022 2.441692 6.797955 1.390648 2.768255 0.000000 4.544921 6.703538 4.124839 4.802680 2.437329 4.393627 4.783369 4.537594 3.828280 4.678655 4.683793 5.417143 2.445559 5.812847 2.778600 1.388772 2.416476 0.000000 3.992320 6.753065 5.004285 5.107746 1.379541 4.898218 5.574535 4.951759 4.347525 5.513049 5.092068 5.938224 2.814071 6.808852 2.400199 2.393835 1.390754 1.392058 0.000000 4.218002 8.923876 4.115071 4.591134 5.554863 1.346279 2.210325 1.324640 3.411420 5.468133 2.518058 5.710055 3.271531 6.497560 3.596338 3.622048 4.207555 4.235510 4.487155 0.000000 6.066836 8.752740 4.248363 5.597618 6.572127 2.094665 1.321185 1.362265 4.240441 5.675213 3.493288 6.336643 4.342660 6.283348 5.143976 4.152019 5.704449 4.821205 5.552864 2.101056 0.000000 6.230828 4.524142 7.015131 7.454441 1.388302 6.631546 7.048245 5.949390 6.562048 7.568566 7.167588 8.205204 5.074036 8.692313 4.748095 4.275916 3.572941 2.914560 2.393657 5.953286 6.629844 0.000000 6.521035 4.026648 7.028893 7.687942 2.427991 6.164898 6.453443 5.075400 6.612778 7.813898 6.957806 8.514506 5.241152 8.875980 5.053835 4.407705 4.056981 3.212410 2.970457 5.337121 5.811000 1.393622 0.000000 7.389147 4.026104 8.035757 8.518410 2.372323 7.930004 8.271613 7.257322 7.691964 8.435833 8.425005 9.140091 6.204139 9.478182 5.910313 5.313236 4.706921 3.925417 3.520301 7.310603 7.856193 1.390507 2.424225 0.000000 7.889040 2.732003 8.063898 8.933909 3.687347 7.143442 7.237717 5.781231 7.786120 8.876336 8.074252 9.697527 6.483703 9.814737 6.408667 5.527014 5.446480 4.366112 4.316528 6.294111 6.429398 2.405485 1.391897 2.795823 0.000000 8.623566 2.731472 8.962661 9.663637 3.652926 8.718877 8.904391 7.773267 8.727704 9.435883 9.374338 10.257676 7.290084 10.370699 7.107783 6.279930 5.949443 4.921016 4.715904 8.041386 8.331133 2.406354 2.799147 1.393165 2.428333 0.000000 8.824128 1.767391 8.958024 9.831211 4.143055 8.356145 8.427502 7.113887 8.751460 9.618250 9.201773 10.492425 7.392171 10.509437 7.301808 6.352994 6.238112 5.083854 5.016103 7.583993 7.681919 2.756757 2.401682 2.399673 1.392147 1.390782 0.000000 5.008846 10.448129 2.077618 2.787394 6.105286 4.855721 5.077476 6.423717 2.683538 1.096537 4.152849 2.162445 2.949568 2.160870 4.032720 2.993328 4.891556 4.065128 4.897923 5.731922 6.015424 6.870984 7.264203 7.626399 8.326999 8.652063 8.951413 0.000000 2.807898 11.004414 3.318533 2.578707 6.456856 2.065650 3.306483 3.929482 2.160314 4.312073 1.087939 3.868045 2.867419 5.475125 3.108026 4.032008 4.351475 5.064685 5.182962 2.665687 4.141743 7.309983 7.140942 8.604520 8.327104 9.616934 9.477014 4.819001 0.000000 4.344205 11.566028 2.533707 2.683087 7.469484 2.081879 2.645670 4.235786 2.151299 3.606179 1.089104 3.407146 3.472264 4.369954 4.286403 4.330302 5.569378 5.605720 6.119733 3.310932 3.855377 8.183754 7.947192 9.418822 9.012632 10.340181 10.141001 4.419753 1.776216 0.000000 5.058715 12.960568 2.778872 2.078900 8.257916 4.954889 5.364613 7.082820 2.954338 2.176712 3.676859 1.094830 4.246737 2.683930 5.073964 5.075707 6.372365 6.373289 6.925280 6.119104 6.626422 9.191990 9.416599 10.165088 10.576602 11.254874 11.425140 3.057553 4.098893 3.310119 0.000000 4.554196 12.402429 3.228462 2.069305 7.354932 5.595095 6.171392 7.549762 3.152954 2.196064 4.365959 1.090995 3.872091 3.137555 4.463197 4.659719 5.581819 5.741415 6.133315 6.537367 7.292012 8.401630 8.876095 9.237411 10.094825 10.419963 10.792056 2.406564 4.639037 4.423318 1.790478 0.000000 7.033839 12.520822 3.363255 4.181167 8.592612 6.328145 6.235730 8.091032 4.399783 2.143271 5.513162 2.862018 5.232202 1.093649 6.368497 5.317910 7.358490 6.456565 7.390232 7.478047 7.357513 9.277578 9.590740 9.967838 10.546372 10.898414 11.150646 2.510784 6.280239 5.270177 2.940106 3.068416 0.000000 6.797272 12.540092 2.655746 3.838159 8.789552 5.237561 4.997375 7.074849 3.810867 2.153035 4.493375 2.813195 4.992236 1.093165 6.233187 5.201131 7.372286 6.510297 7.483633 6.512221 6.209423 9.417545 9.488470 10.289861 10.422050 11.164803 11.209564 3.068988 5.361262 3.997412 2.506702 3.550402 1.777821 0.000000 7.062072 11.262708 2.702533 4.421627 7.957873 5.454771 5.067877 6.930906 4.048493 2.152651 5.022552 3.504244 4.754349 1.092571 6.080969 4.492760 6.971326 5.619185 6.767054 6.560882 6.058234 8.424861 8.546621 9.143914 9.366292 9.923028 10.010334 2.484266 5.976401 4.851148 3.721317 4.068235 1.771363 1.778519 0.000000 4.913352 8.128855 2.321235 3.845829 4.565114 3.451212 3.460611 4.231399 2.679181 3.034825 3.626292 4.127112 2.136336 3.927866 3.364241 1.081825 3.850036 2.135495 3.372491 3.927505 3.916896 4.957451 4.969401 5.895109 5.914493 6.719050 6.710060 2.707776 4.399298 4.255010 4.917801 4.718891 4.734715 4.538201 3.645858 0.000000 2.799615 8.251760 5.848329 5.094262 2.553342 5.383768 6.438395 5.675679 4.756032 6.298933 5.272162 6.198921 3.423449 7.766208 2.158865 3.850345 1.082163 3.392416 2.142647 4.860907 6.529219 3.832576 4.399088 4.883486 5.773566 6.151918 6.507903 5.832854 4.918618 6.327193 7.121015 6.257079 8.279371 8.324161 7.996603 4.932089 0.000000 5.626982 5.925531 4.718024 5.706938 2.709477 5.074075 5.218320 4.941417 4.675384 5.229555 5.516197 6.167542 3.420665 6.170255 3.860844 2.149921 3.400279 1.082277 2.156392 4.901053 5.108090 2.692047 2.932546 3.470860 3.834231 4.267870 4.401542 4.556256 6.000523 6.372004 7.107234 6.494392 6.798481 6.916016 5.792912 2.462945 4.288931 0.000000 3.551759 9.030271 4.641491 4.627010 5.230030 2.132381 3.236892 2.154336 3.655511 5.871974 2.838914 5.905122 3.307880 7.055723 3.193710 3.882708 3.709668 4.330426 4.240340 1.078982 3.159544 5.773617 5.259585 7.159171 6.327493 7.981042 7.605944 6.059405 2.575902 3.750290 6.373432 6.617702 7.965726 7.121511 7.220709 4.437286 4.169668 5.121715 0.000000 7.119515 8.640587 4.937153 6.517439 7.189994 3.135703 2.101522 2.154909 5.145186 6.316522 4.482119 7.126017 5.242034 6.733822 6.107597 4.849805 6.580313 5.420767 6.263552 3.143084 1.079467 7.065447 6.139698 8.205745 6.544138 8.520159 7.756175 6.642490 5.189568 4.724704 7.381464 8.095528 7.814582 6.640778 6.360862 4.456438 7.424282 5.512763 4.173186 0.000000 5.860780 4.882729 6.454167 7.072373 2.680746 5.245263 5.596512 4.071252 5.947372 7.378368 6.110648 8.001428 4.660900 8.478227 4.477013 3.986346 3.646188 3.023833 2.795020 4.323806 4.921679 2.154793 1.083205 3.404400 2.150794 3.882327 3.387053 6.958882 6.254748 7.101610 8.840869 8.451784 9.264895 8.992699 8.212915 4.583027 4.042561 3.015587 4.232271 5.334474 0.000000 7.452743 4.889737 8.266274 8.580961 2.578138 8.450302 8.864546 8.007188 7.906985 8.493266 8.781457 9.129575 6.409775 9.552110 6.043060 5.599333 4.822584 4.249699 3.746611 7.921962 8.579088 2.143414 3.399399 1.083292 3.878978 2.158475 3.389459 7.602196 8.929098 9.771175 10.191247 9.098528 9.933546 10.426376 9.272339 6.219877 4.917519 3.889025 7.716603 8.990905 4.289843 0.000000 8.335157 2.871859 8.337233 9.323844 4.572351 7.122435 7.104216 5.498852 8.092497 9.276711 8.200986 10.120836 6.905950 10.157349 6.907862 5.976261 6.068236 4.972900 5.029033 6.207729 6.142009 3.389769 2.150329 3.878551 1.082744 3.408132 2.155313 8.830098 8.474846 9.090993 10.931914 10.613523 10.961576 10.677948 9.676920 6.272768 6.422717 4.469229 6.321662 6.132979 2.480129 4.961716 0.000000 9.536172 2.871953 9.825559 10.531497 4.522585 9.744088 9.902818 8.833660 9.642267 10.204114 10.362688 11.052288 8.205030 11.088162 8.026821 7.170446 6.852884 5.815822 5.626980 9.103473 9.348660 3.390374 3.881767 2.152763 3.408430 1.082631 2.154268 9.363172 10.619698 11.317709 12.068525 11.152793 11.550705 11.929443 10.609421 7.569184 7.017278 5.114676 9.047283 9.501931 4.964949 2.493532 4.300967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789410 0.0815714 0.0773542 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= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.23D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97435698865 -2044.97435699 1 2.038176757663e+03 -1.029370936155e+04 3.467800537717e+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. PT1278S Wed Jul 21 09:31:21 2021 GINC-BELVIS7 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF48 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974357 RMSD=3.408e-09 Dipole=1.3468198,1.415941,-0.9374761 Quadrupole=2.1198106,-7.1378716,5.0180609,-0.4180043,-5.6161012,-4.7892068 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0537957036 1.9797549868 2.748566949 0 -6.6875483748 -1.3061798573 -2.116931584 0 3.5941231606 -0.4453141107 -0.8440623177 0 4.1328169565 1.1452758499 0.6849639582 0 -2.2424127601 1.8665975028 0.1424948921 0 2.3415947473 -2.0181530589 1.3924527911 0 2.4158264197 -3.0326414267 0.4895046558 0 0.4604151109 -3.1186497526 1.6172333267 0 3.1989770902 0.1017270634 0.3940733769 0 4.2218915906 0.6247726406 -1.5905407015 0 3.3600714345 -0.9858899805 1.4765605794 0 4.9596088449 1.3581030636 -0.4776434051 0 1.7601051315 0.6375596611 0.330806623 0 5.0852719013 0.0378598365 -2.6820608545 0 1.167824346 1.4375312594 1.3164271884 0 0.9395824491 0.2328895697 -0.7280130093 0 -0.1656104811 1.8262625599 1.2475748052 0 -0.393962043 0.6078601463 -0.8267223279 0 -0.9426043517 1.4054433845 0.1736161583 0 1.1669431308 -2.0838325751 2.0469350014 0 1.2688791286 -3.6641766303 0.666153634 0 -3.2404419969 1.0753217331 -0.4099560039 0 -3.3882198238 -0.2647173179 -0.0569116962 0 -4.1397671266 1.6943048324 -1.2711089672 0 -4.4465965783 -0.9985556999 -0.5848281353 0 -5.2056324682 0.9655591197 -1.7943388836 0 -5.3432669698 -0.3742426832 -1.447549286 0 3.4384767551 1.2659743354 -2.0118655481 0 3.2895771782 -0.5249564273 2.4595065308 0 4.3420998096 -1.4426023318 1.3617524467 0 5.9496812578 0.9253597167 -0.301173919 0 5.0474736645 2.431223359 -0.6536047329 0 5.5985397219 0.8405533242 -3.2190032952 0 5.8338619532 -0.6366837346 -2.2582534189 0 4.4741192974 -0.5163730528 -3.398322022 0 1.3665776792 -0.3990742302 -1.4952437052 0 -0.6097182841 2.4406739265 2.0198070373 0 -0.9956139731 0.2775558753 -1.6635244151 0 0.882063666 -1.3726555677 2.8067203633 0 1.0103573972 -4.5453904396 0.0988104972 0 -2.6850595728 -0.7337830248 0.6204921519 0 -4.0039242215 2.7383831478 -1.5259968231 0 -4.572192151 -2.04054913 -0.3187263722 0 -5.9121279376 1.4370356854 -2.4656536058 Gaussian 16 21-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 CONF48 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 2742.8142540051 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 -0.0526822246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.530030 0.000000 4.600060 10.395867 0.000000 3.045840 11.442926 2.271143 0.000000 5.026114 5.910225 6.354792 6.438799 0.000000 4.231447 9.713296 3.007432 3.703552 6.137329 0.000000 5.509859 9.625259 3.140230 4.521200 6.769206 1.360152 0.000000 5.460083 8.265738 4.798419 5.704097 5.859422 2.190994 2.258938 0.000000 3.222122 10.297123 1.410097 1.430269 5.725974 2.495147 3.232135 4.400758 0.000000 5.036315 11.091508 1.447898 2.335975 6.806818 4.406679 4.578770 6.200946 2.293169 0.000000 3.481294 10.675694 2.394221 2.401172 6.426838 1.452562 2.460705 3.602285 1.542933 3.569885 0.000000 4.386187 12.059931 2.291534 1.442406 7.246534 4.663728 5.165737 6.683754 2.331994 1.523332 3.445539 0.000000 2.780882 9.007352 2.432397 2.452135 4.191198 2.918567 3.731693 4.177702 1.536708 3.122840 2.551124 3.377810 0.000000 6.515560 11.862762 2.415620 3.670204 8.063334 5.325093 5.158754 7.059517 3.608987 1.510400 4.617197 2.572604 4.527002 0.000000 1.769174 9.001266 3.754963 3.045544 3.632070 3.650380 4.714208 4.620573 2.600133 4.293992 3.271782 4.195549 1.400785 5.770042 0.000000 4.047174 7.903857 2.742264 3.609113 3.681288 3.395469 3.784883 4.118567 2.526093 3.416296 3.493470 4.182033 1.399326 4.587274 2.383903 0.000000 2.683710 7.979209 4.865244 4.388252 2.352857 4.592015 5.554047 4.998071 3.875943 5.361777 4.515647 5.428022 2.441692 6.797955 1.390648 2.768255 0.000000 4.544921 6.703538 4.124839 4.802680 2.437329 4.393627 4.783369 4.537594 3.828280 4.678655 4.683793 5.417143 2.445559 5.812847 2.778600 1.388772 2.416476 0.000000 3.992320 6.753065 5.004285 5.107746 1.379541 4.898218 5.574535 4.951759 4.347525 5.513049 5.092068 5.938224 2.814071 6.808852 2.400199 2.393835 1.390754 1.392058 0.000000 4.218002 8.923876 4.115071 4.591134 5.554863 1.346279 2.210325 1.324640 3.411420 5.468133 2.518058 5.710055 3.271531 6.497560 3.596338 3.622048 4.207555 4.235510 4.487155 0.000000 6.066836 8.752740 4.248363 5.597618 6.572127 2.094665 1.321185 1.362265 4.240441 5.675213 3.493288 6.336643 4.342660 6.283348 5.143976 4.152019 5.704449 4.821205 5.552864 2.101056 0.000000 6.230828 4.524142 7.015131 7.454441 1.388302 6.631546 7.048245 5.949390 6.562048 7.568566 7.167588 8.205204 5.074036 8.692313 4.748095 4.275916 3.572941 2.914560 2.393657 5.953286 6.629844 0.000000 6.521035 4.026648 7.028893 7.687942 2.427991 6.164898 6.453443 5.075400 6.612778 7.813898 6.957806 8.514506 5.241152 8.875980 5.053835 4.407705 4.056981 3.212410 2.970457 5.337121 5.811000 1.393622 0.000000 7.389147 4.026104 8.035757 8.518410 2.372323 7.930004 8.271613 7.257322 7.691964 8.435833 8.425005 9.140091 6.204139 9.478182 5.910313 5.313236 4.706921 3.925417 3.520301 7.310603 7.856193 1.390507 2.424225 0.000000 7.889040 2.732003 8.063898 8.933909 3.687347 7.143442 7.237717 5.781231 7.786120 8.876336 8.074252 9.697527 6.483703 9.814737 6.408667 5.527014 5.446480 4.366112 4.316528 6.294111 6.429398 2.405485 1.391897 2.795823 0.000000 8.623566 2.731472 8.962661 9.663637 3.652926 8.718877 8.904391 7.773267 8.727704 9.435883 9.374338 10.257676 7.290084 10.370699 7.107783 6.279930 5.949443 4.921016 4.715904 8.041386 8.331133 2.406354 2.799147 1.393165 2.428333 0.000000 8.824128 1.767391 8.958024 9.831211 4.143055 8.356145 8.427502 7.113887 8.751460 9.618250 9.201773 10.492425 7.392171 10.509437 7.301808 6.352994 6.238112 5.083854 5.016103 7.583993 7.681919 2.756757 2.401682 2.399673 1.392147 1.390782 0.000000 5.008846 10.448129 2.077618 2.787394 6.105286 4.855721 5.077476 6.423717 2.683538 1.096537 4.152849 2.162445 2.949568 2.160870 4.032720 2.993328 4.891556 4.065128 4.897923 5.731922 6.015424 6.870984 7.264203 7.626399 8.326999 8.652063 8.951413 0.000000 2.807898 11.004414 3.318533 2.578707 6.456856 2.065650 3.306483 3.929482 2.160314 4.312073 1.087939 3.868045 2.867419 5.475125 3.108026 4.032008 4.351475 5.064685 5.182962 2.665687 4.141743 7.309983 7.140942 8.604520 8.327104 9.616934 9.477014 4.819001 0.000000 4.344205 11.566028 2.533707 2.683087 7.469484 2.081879 2.645670 4.235786 2.151299 3.606179 1.089104 3.407146 3.472264 4.369954 4.286403 4.330302 5.569378 5.605720 6.119733 3.310932 3.855377 8.183754 7.947192 9.418822 9.012632 10.340181 10.141001 4.419753 1.776216 0.000000 5.058715 12.960568 2.778872 2.078900 8.257916 4.954889 5.364613 7.082820 2.954338 2.176712 3.676859 1.094830 4.246737 2.683930 5.073964 5.075707 6.372365 6.373289 6.925280 6.119104 6.626422 9.191990 9.416599 10.165088 10.576602 11.254874 11.425140 3.057553 4.098893 3.310119 0.000000 4.554196 12.402429 3.228462 2.069305 7.354932 5.595095 6.171392 7.549762 3.152954 2.196064 4.365959 1.090995 3.872091 3.137555 4.463197 4.659719 5.581819 5.741415 6.133315 6.537367 7.292012 8.401630 8.876095 9.237411 10.094825 10.419963 10.792056 2.406564 4.639037 4.423318 1.790478 0.000000 7.033839 12.520822 3.363255 4.181167 8.592612 6.328145 6.235730 8.091032 4.399783 2.143271 5.513162 2.862018 5.232202 1.093649 6.368497 5.317910 7.358490 6.456565 7.390232 7.478047 7.357513 9.277578 9.590740 9.967838 10.546372 10.898414 11.150646 2.510784 6.280239 5.270177 2.940106 3.068416 0.000000 6.797272 12.540092 2.655746 3.838159 8.789552 5.237561 4.997375 7.074849 3.810867 2.153035 4.493375 2.813195 4.992236 1.093165 6.233187 5.201131 7.372286 6.510297 7.483633 6.512221 6.209423 9.417545 9.488470 10.289861 10.422050 11.164803 11.209564 3.068988 5.361262 3.997412 2.506702 3.550402 1.777821 0.000000 7.062072 11.262708 2.702533 4.421627 7.957873 5.454771 5.067877 6.930906 4.048493 2.152651 5.022552 3.504244 4.754349 1.092571 6.080969 4.492760 6.971326 5.619185 6.767054 6.560882 6.058234 8.424861 8.546621 9.143914 9.366292 9.923028 10.010334 2.484266 5.976401 4.851148 3.721317 4.068235 1.771363 1.778519 0.000000 4.913352 8.128855 2.321235 3.845829 4.565114 3.451212 3.460611 4.231399 2.679181 3.034825 3.626292 4.127112 2.136336 3.927866 3.364241 1.081825 3.850036 2.135495 3.372491 3.927505 3.916896 4.957451 4.969401 5.895109 5.914493 6.719050 6.710060 2.707776 4.399298 4.255010 4.917801 4.718891 4.734715 4.538201 3.645858 0.000000 2.799615 8.251760 5.848329 5.094262 2.553342 5.383768 6.438395 5.675679 4.756032 6.298933 5.272162 6.198921 3.423449 7.766208 2.158865 3.850345 1.082163 3.392416 2.142647 4.860907 6.529219 3.832576 4.399088 4.883486 5.773566 6.151918 6.507903 5.832854 4.918618 6.327193 7.121015 6.257079 8.279371 8.324161 7.996603 4.932089 0.000000 5.626982 5.925531 4.718024 5.706938 2.709477 5.074075 5.218320 4.941417 4.675384 5.229555 5.516197 6.167542 3.420665 6.170255 3.860844 2.149921 3.400279 1.082277 2.156392 4.901053 5.108090 2.692047 2.932546 3.470860 3.834231 4.267870 4.401542 4.556256 6.000523 6.372004 7.107234 6.494392 6.798481 6.916016 5.792912 2.462945 4.288931 0.000000 3.551759 9.030271 4.641491 4.627010 5.230030 2.132381 3.236892 2.154336 3.655511 5.871974 2.838914 5.905122 3.307880 7.055723 3.193710 3.882708 3.709668 4.330426 4.240340 1.078982 3.159544 5.773617 5.259585 7.159171 6.327493 7.981042 7.605944 6.059405 2.575902 3.750290 6.373432 6.617702 7.965726 7.121511 7.220709 4.437286 4.169668 5.121715 0.000000 7.119515 8.640587 4.937153 6.517439 7.189994 3.135703 2.101522 2.154909 5.145186 6.316522 4.482119 7.126017 5.242034 6.733822 6.107597 4.849805 6.580313 5.420767 6.263552 3.143084 1.079467 7.065447 6.139698 8.205745 6.544138 8.520159 7.756175 6.642490 5.189568 4.724704 7.381464 8.095528 7.814582 6.640778 6.360862 4.456438 7.424282 5.512763 4.173186 0.000000 5.860780 4.882729 6.454167 7.072373 2.680746 5.245263 5.596512 4.071252 5.947372 7.378368 6.110648 8.001428 4.660900 8.478227 4.477013 3.986346 3.646188 3.023833 2.795020 4.323806 4.921679 2.154793 1.083205 3.404400 2.150794 3.882327 3.387053 6.958882 6.254748 7.101610 8.840869 8.451784 9.264895 8.992699 8.212915 4.583027 4.042561 3.015587 4.232271 5.334474 0.000000 7.452743 4.889737 8.266274 8.580961 2.578138 8.450302 8.864546 8.007188 7.906985 8.493266 8.781457 9.129575 6.409775 9.552110 6.043060 5.599333 4.822584 4.249699 3.746611 7.921962 8.579088 2.143414 3.399399 1.083292 3.878978 2.158475 3.389459 7.602196 8.929098 9.771175 10.191247 9.098528 9.933546 10.426376 9.272339 6.219877 4.917519 3.889025 7.716603 8.990905 4.289843 0.000000 8.335157 2.871859 8.337233 9.323844 4.572351 7.122435 7.104216 5.498852 8.092497 9.276711 8.200986 10.120836 6.905950 10.157349 6.907862 5.976261 6.068236 4.972900 5.029033 6.207729 6.142009 3.389769 2.150329 3.878551 1.082744 3.408132 2.155313 8.830098 8.474846 9.090993 10.931914 10.613523 10.961576 10.677948 9.676920 6.272768 6.422717 4.469229 6.321662 6.132979 2.480129 4.961716 0.000000 9.536172 2.871953 9.825559 10.531497 4.522585 9.744088 9.902818 8.833660 9.642267 10.204114 10.362688 11.052288 8.205030 11.088162 8.026821 7.170446 6.852884 5.815822 5.626980 9.103473 9.348660 3.390374 3.881767 2.152763 3.408430 1.082631 2.154268 9.363172 10.619698 11.317709 12.068525 11.152793 11.550705 11.929443 10.609421 7.569184 7.017278 5.114676 9.047283 9.501931 4.964949 2.493532 4.300967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789410 0.0815714 0.0773542 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= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.23D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97435698866 -2044.97435699 1 2.038176757663e+03 -1.029370936155e+04 3.467800537717e+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 4.6164 268.57 0.0326 0.000 103 107 0.13112 105 106 0.66715 -2044.80470694 2 Singlet-A 4.8744 254.36 0.3800 0.000 105 107 0.68889 3 Singlet-A 4.9661 249.66 0.0142 0.000 101 107 0.17522 101 109 -0.11000 103 106 -0.10623 103 107 0.16128 103 109 0.10818 104 106 0.17973 105 108 0.57707 105 109 0.11644 4 Singlet-A 5.2929 234.24 0.0030 0.000 103 106 -0.21088 103 107 0.14679 104 106 0.47070 105 108 -0.33196 105 109 0.27706 5 Singlet-A 5.3719 230.80 0.0087 0.000 104 106 -0.25306 104 107 -0.32082 104 108 -0.10500 105 109 0.54321 6 Singlet-A 5.5134 224.88 0.2234 0.000 101 107 -0.13887 101 109 0.10512 103 106 -0.23793 103 107 0.22673 103 108 -0.12027 104 106 -0.27716 104 107 0.22735 104 108 0.32930 105 106 -0.14316 105 109 0.10236 105 110 0.22775 7 Singlet-A 5.5413 223.74 0.0251 0.000 103 107 -0.11797 104 108 -0.18791 104 110 0.11236 105 110 0.63437 8 Singlet-A 5.5936 221.65 0.0254 0.000 102 106 -0.19845 102 108 -0.16407 103 106 0.48400 103 107 0.28435 104 106 0.11271 104 107 -0.14984 104 108 0.20080 9 Singlet-A 5.6034 221.27 0.0138 0.000 102 106 0.54035 102 107 -0.15237 102 108 0.16867 103 107 0.13737 104 106 0.12677 104 107 -0.26050 104 108 0.12471 10 Singlet-A 5.6846 218.11 0.0045 0.000 102 107 0.10315 104 112 -0.10090 104 113 0.11227 105 111 0.50549 105 112 0.29280 105 113 -0.24825 PT66736.100S Wed Jul 21 10:41:03 2021 GINC-BELVIS7 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF48 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974357 RMSD=3.942e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0537957036 1.9797549868 2.748566949 0 -6.6875483748 -1.3061798573 -2.116931584 0 3.5941231606 -0.4453141107 -0.8440623177 0 4.1328169565 1.1452758499 0.6849639582 0 -2.2424127601 1.8665975028 0.1424948921 0 2.3415947473 -2.0181530589 1.3924527911 0 2.4158264197 -3.0326414267 0.4895046558 0 0.4604151109 -3.1186497526 1.6172333267 0 3.1989770902 0.1017270634 0.3940733769 0 4.2218915906 0.6247726406 -1.5905407015 0 3.3600714345 -0.9858899805 1.4765605794 0 4.9596088449 1.3581030636 -0.4776434051 0 1.7601051315 0.6375596611 0.330806623 0 5.0852719013 0.0378598365 -2.6820608545 0 1.167824346 1.4375312594 1.3164271884 0 0.9395824491 0.2328895697 -0.7280130093 0 -0.1656104811 1.8262625599 1.2475748052 0 -0.393962043 0.6078601463 -0.8267223279 0 -0.9426043517 1.4054433845 0.1736161583 0 1.1669431308 -2.0838325751 2.0469350014 0 1.2688791286 -3.6641766303 0.666153634 0 -3.2404419969 1.0753217331 -0.4099560039 0 -3.3882198238 -0.2647173179 -0.0569116962 0 -4.1397671266 1.6943048324 -1.2711089672 0 -4.4465965783 -0.9985556999 -0.5848281353 0 -5.2056324682 0.9655591197 -1.7943388836 0 -5.3432669698 -0.3742426832 -1.447549286 0 3.4384767551 1.2659743354 -2.0118655481 0 3.2895771782 -0.5249564273 2.4595065308 0 4.3420998096 -1.4426023318 1.3617524467 0 5.9496812578 0.9253597167 -0.301173919 0 5.0474736645 2.431223359 -0.6536047329 0 5.5985397219 0.8405533242 -3.2190032952 0 5.8338619532 -0.6366837346 -2.2582534189 0 4.4741192974 -0.5163730528 -3.398322022 0 1.3665776792 -0.3990742302 -1.4952437052 0 -0.6097182841 2.4406739265 2.0198070373 0 -0.9956139731 0.2775558753 -1.6635244151 0 0.882063666 -1.3726555677 2.8067203633 0 1.0103573972 -4.5453904396 0.0988104972 0 -2.6850595728 -0.7337830248 0.6204921519 0 -4.0039242215 2.7383831478 -1.5259968231 0 -4.572192151 -2.04054913 -0.3187263722 0 -5.9121279376 1.4370356854 -2.4656536058 Gaussian 16 21-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 CONF48 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 2742.8142540051 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 -0.0526822246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.530030 0.000000 4.600060 10.395867 0.000000 3.045840 11.442926 2.271143 0.000000 5.026114 5.910225 6.354792 6.438799 0.000000 4.231447 9.713296 3.007432 3.703552 6.137329 0.000000 5.509859 9.625259 3.140230 4.521200 6.769206 1.360152 0.000000 5.460083 8.265738 4.798419 5.704097 5.859422 2.190994 2.258938 0.000000 3.222122 10.297123 1.410097 1.430269 5.725974 2.495147 3.232135 4.400758 0.000000 5.036315 11.091508 1.447898 2.335975 6.806818 4.406679 4.578770 6.200946 2.293169 0.000000 3.481294 10.675694 2.394221 2.401172 6.426838 1.452562 2.460705 3.602285 1.542933 3.569885 0.000000 4.386187 12.059931 2.291534 1.442406 7.246534 4.663728 5.165737 6.683754 2.331994 1.523332 3.445539 0.000000 2.780882 9.007352 2.432397 2.452135 4.191198 2.918567 3.731693 4.177702 1.536708 3.122840 2.551124 3.377810 0.000000 6.515560 11.862762 2.415620 3.670204 8.063334 5.325093 5.158754 7.059517 3.608987 1.510400 4.617197 2.572604 4.527002 0.000000 1.769174 9.001266 3.754963 3.045544 3.632070 3.650380 4.714208 4.620573 2.600133 4.293992 3.271782 4.195549 1.400785 5.770042 0.000000 4.047174 7.903857 2.742264 3.609113 3.681288 3.395469 3.784883 4.118567 2.526093 3.416296 3.493470 4.182033 1.399326 4.587274 2.383903 0.000000 2.683710 7.979209 4.865244 4.388252 2.352857 4.592015 5.554047 4.998071 3.875943 5.361777 4.515647 5.428022 2.441692 6.797955 1.390648 2.768255 0.000000 4.544921 6.703538 4.124839 4.802680 2.437329 4.393627 4.783369 4.537594 3.828280 4.678655 4.683793 5.417143 2.445559 5.812847 2.778600 1.388772 2.416476 0.000000 3.992320 6.753065 5.004285 5.107746 1.379541 4.898218 5.574535 4.951759 4.347525 5.513049 5.092068 5.938224 2.814071 6.808852 2.400199 2.393835 1.390754 1.392058 0.000000 4.218002 8.923876 4.115071 4.591134 5.554863 1.346279 2.210325 1.324640 3.411420 5.468133 2.518058 5.710055 3.271531 6.497560 3.596338 3.622048 4.207555 4.235510 4.487155 0.000000 6.066836 8.752740 4.248363 5.597618 6.572127 2.094665 1.321185 1.362265 4.240441 5.675213 3.493288 6.336643 4.342660 6.283348 5.143976 4.152019 5.704449 4.821205 5.552864 2.101056 0.000000 6.230828 4.524142 7.015131 7.454441 1.388302 6.631546 7.048245 5.949390 6.562048 7.568566 7.167588 8.205204 5.074036 8.692313 4.748095 4.275916 3.572941 2.914560 2.393657 5.953286 6.629844 0.000000 6.521035 4.026648 7.028893 7.687942 2.427991 6.164898 6.453443 5.075400 6.612778 7.813898 6.957806 8.514506 5.241152 8.875980 5.053835 4.407705 4.056981 3.212410 2.970457 5.337121 5.811000 1.393622 0.000000 7.389147 4.026104 8.035757 8.518410 2.372323 7.930004 8.271613 7.257322 7.691964 8.435833 8.425005 9.140091 6.204139 9.478182 5.910313 5.313236 4.706921 3.925417 3.520301 7.310603 7.856193 1.390507 2.424225 0.000000 7.889040 2.732003 8.063898 8.933909 3.687347 7.143442 7.237717 5.781231 7.786120 8.876336 8.074252 9.697527 6.483703 9.814737 6.408667 5.527014 5.446480 4.366112 4.316528 6.294111 6.429398 2.405485 1.391897 2.795823 0.000000 8.623566 2.731472 8.962661 9.663637 3.652926 8.718877 8.904391 7.773267 8.727704 9.435883 9.374338 10.257676 7.290084 10.370699 7.107783 6.279930 5.949443 4.921016 4.715904 8.041386 8.331133 2.406354 2.799147 1.393165 2.428333 0.000000 8.824128 1.767391 8.958024 9.831211 4.143055 8.356145 8.427502 7.113887 8.751460 9.618250 9.201773 10.492425 7.392171 10.509437 7.301808 6.352994 6.238112 5.083854 5.016103 7.583993 7.681919 2.756757 2.401682 2.399673 1.392147 1.390782 0.000000 5.008846 10.448129 2.077618 2.787394 6.105286 4.855721 5.077476 6.423717 2.683538 1.096537 4.152849 2.162445 2.949568 2.160870 4.032720 2.993328 4.891556 4.065128 4.897923 5.731922 6.015424 6.870984 7.264203 7.626399 8.326999 8.652063 8.951413 0.000000 2.807898 11.004414 3.318533 2.578707 6.456856 2.065650 3.306483 3.929482 2.160314 4.312073 1.087939 3.868045 2.867419 5.475125 3.108026 4.032008 4.351475 5.064685 5.182962 2.665687 4.141743 7.309983 7.140942 8.604520 8.327104 9.616934 9.477014 4.819001 0.000000 4.344205 11.566028 2.533707 2.683087 7.469484 2.081879 2.645670 4.235786 2.151299 3.606179 1.089104 3.407146 3.472264 4.369954 4.286403 4.330302 5.569378 5.605720 6.119733 3.310932 3.855377 8.183754 7.947192 9.418822 9.012632 10.340181 10.141001 4.419753 1.776216 0.000000 5.058715 12.960568 2.778872 2.078900 8.257916 4.954889 5.364613 7.082820 2.954338 2.176712 3.676859 1.094830 4.246737 2.683930 5.073964 5.075707 6.372365 6.373289 6.925280 6.119104 6.626422 9.191990 9.416599 10.165088 10.576602 11.254874 11.425140 3.057553 4.098893 3.310119 0.000000 4.554196 12.402429 3.228462 2.069305 7.354932 5.595095 6.171392 7.549762 3.152954 2.196064 4.365959 1.090995 3.872091 3.137555 4.463197 4.659719 5.581819 5.741415 6.133315 6.537367 7.292012 8.401630 8.876095 9.237411 10.094825 10.419963 10.792056 2.406564 4.639037 4.423318 1.790478 0.000000 7.033839 12.520822 3.363255 4.181167 8.592612 6.328145 6.235730 8.091032 4.399783 2.143271 5.513162 2.862018 5.232202 1.093649 6.368497 5.317910 7.358490 6.456565 7.390232 7.478047 7.357513 9.277578 9.590740 9.967838 10.546372 10.898414 11.150646 2.510784 6.280239 5.270177 2.940106 3.068416 0.000000 6.797272 12.540092 2.655746 3.838159 8.789552 5.237561 4.997375 7.074849 3.810867 2.153035 4.493375 2.813195 4.992236 1.093165 6.233187 5.201131 7.372286 6.510297 7.483633 6.512221 6.209423 9.417545 9.488470 10.289861 10.422050 11.164803 11.209564 3.068988 5.361262 3.997412 2.506702 3.550402 1.777821 0.000000 7.062072 11.262708 2.702533 4.421627 7.957873 5.454771 5.067877 6.930906 4.048493 2.152651 5.022552 3.504244 4.754349 1.092571 6.080969 4.492760 6.971326 5.619185 6.767054 6.560882 6.058234 8.424861 8.546621 9.143914 9.366292 9.923028 10.010334 2.484266 5.976401 4.851148 3.721317 4.068235 1.771363 1.778519 0.000000 4.913352 8.128855 2.321235 3.845829 4.565114 3.451212 3.460611 4.231399 2.679181 3.034825 3.626292 4.127112 2.136336 3.927866 3.364241 1.081825 3.850036 2.135495 3.372491 3.927505 3.916896 4.957451 4.969401 5.895109 5.914493 6.719050 6.710060 2.707776 4.399298 4.255010 4.917801 4.718891 4.734715 4.538201 3.645858 0.000000 2.799615 8.251760 5.848329 5.094262 2.553342 5.383768 6.438395 5.675679 4.756032 6.298933 5.272162 6.198921 3.423449 7.766208 2.158865 3.850345 1.082163 3.392416 2.142647 4.860907 6.529219 3.832576 4.399088 4.883486 5.773566 6.151918 6.507903 5.832854 4.918618 6.327193 7.121015 6.257079 8.279371 8.324161 7.996603 4.932089 0.000000 5.626982 5.925531 4.718024 5.706938 2.709477 5.074075 5.218320 4.941417 4.675384 5.229555 5.516197 6.167542 3.420665 6.170255 3.860844 2.149921 3.400279 1.082277 2.156392 4.901053 5.108090 2.692047 2.932546 3.470860 3.834231 4.267870 4.401542 4.556256 6.000523 6.372004 7.107234 6.494392 6.798481 6.916016 5.792912 2.462945 4.288931 0.000000 3.551759 9.030271 4.641491 4.627010 5.230030 2.132381 3.236892 2.154336 3.655511 5.871974 2.838914 5.905122 3.307880 7.055723 3.193710 3.882708 3.709668 4.330426 4.240340 1.078982 3.159544 5.773617 5.259585 7.159171 6.327493 7.981042 7.605944 6.059405 2.575902 3.750290 6.373432 6.617702 7.965726 7.121511 7.220709 4.437286 4.169668 5.121715 0.000000 7.119515 8.640587 4.937153 6.517439 7.189994 3.135703 2.101522 2.154909 5.145186 6.316522 4.482119 7.126017 5.242034 6.733822 6.107597 4.849805 6.580313 5.420767 6.263552 3.143084 1.079467 7.065447 6.139698 8.205745 6.544138 8.520159 7.756175 6.642490 5.189568 4.724704 7.381464 8.095528 7.814582 6.640778 6.360862 4.456438 7.424282 5.512763 4.173186 0.000000 5.860780 4.882729 6.454167 7.072373 2.680746 5.245263 5.596512 4.071252 5.947372 7.378368 6.110648 8.001428 4.660900 8.478227 4.477013 3.986346 3.646188 3.023833 2.795020 4.323806 4.921679 2.154793 1.083205 3.404400 2.150794 3.882327 3.387053 6.958882 6.254748 7.101610 8.840869 8.451784 9.264895 8.992699 8.212915 4.583027 4.042561 3.015587 4.232271 5.334474 0.000000 7.452743 4.889737 8.266274 8.580961 2.578138 8.450302 8.864546 8.007188 7.906985 8.493266 8.781457 9.129575 6.409775 9.552110 6.043060 5.599333 4.822584 4.249699 3.746611 7.921962 8.579088 2.143414 3.399399 1.083292 3.878978 2.158475 3.389459 7.602196 8.929098 9.771175 10.191247 9.098528 9.933546 10.426376 9.272339 6.219877 4.917519 3.889025 7.716603 8.990905 4.289843 0.000000 8.335157 2.871859 8.337233 9.323844 4.572351 7.122435 7.104216 5.498852 8.092497 9.276711 8.200986 10.120836 6.905950 10.157349 6.907862 5.976261 6.068236 4.972900 5.029033 6.207729 6.142009 3.389769 2.150329 3.878551 1.082744 3.408132 2.155313 8.830098 8.474846 9.090993 10.931914 10.613523 10.961576 10.677948 9.676920 6.272768 6.422717 4.469229 6.321662 6.132979 2.480129 4.961716 0.000000 9.536172 2.871953 9.825559 10.531497 4.522585 9.744088 9.902818 8.833660 9.642267 10.204114 10.362688 11.052288 8.205030 11.088162 8.026821 7.170446 6.852884 5.815822 5.626980 9.103473 9.348660 3.390374 3.881767 2.152763 3.408430 1.082631 2.154268 9.363172 10.619698 11.317709 12.068525 11.152793 11.550705 11.929443 10.609421 7.569184 7.017278 5.114676 9.047283 9.501931 4.964949 2.493532 4.300967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789410 0.0815714 0.0773542 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= 1.12D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.48D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1364 1364 1364 1364 1364 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97920506299 -2045.06259746318 -0.083392400197 -2045.06252067328 0.000076789904 -2045.06313159769 -0.000610924409 -2045.06318626390 -0.000054666216 -2045.06319365828 -0.000007394377 -2045.06319436153 -0.000000703248 -2045.06319440192 -0.000000040388 -2045.06319440942 -0.000000007504 -2045.06319440969 -0.000000000266 -2045.06319440976 -0.000000000078 -2045.06319440956 0.000000000204 -2045.06319441 12 2.037763845452e+03 -1.029384788685e+04 3.468263137806e+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. PT59426.700S Wed Jul 21 11:43:06 2021 GINC-BELVIS7 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF48 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0631944 RMSD=4.469e-09 Dipole=1.3332365,1.4284165,-0.8881966 Quadrupole=1.7604976,-6.7118282,4.9513306,-0.732698,-5.5922975,-4.6458865 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0537957036 1.9797549868 2.748566949 0 -6.6875483748 -1.3061798573 -2.116931584 0 3.5941231606 -0.4453141107 -0.8440623177 0 4.1328169565 1.1452758499 0.6849639582 0 -2.2424127601 1.8665975028 0.1424948921 0 2.3415947473 -2.0181530589 1.3924527911 0 2.4158264197 -3.0326414267 0.4895046558 0 0.4604151109 -3.1186497526 1.6172333267 0 3.1989770902 0.1017270634 0.3940733769 0 4.2218915906 0.6247726406 -1.5905407015 0 3.3600714345 -0.9858899805 1.4765605794 0 4.9596088449 1.3581030636 -0.4776434051 0 1.7601051315 0.6375596611 0.330806623 0 5.0852719013 0.0378598365 -2.6820608545 0 1.167824346 1.4375312594 1.3164271884 0 0.9395824491 0.2328895697 -0.7280130093 0 -0.1656104811 1.8262625599 1.2475748052 0 -0.393962043 0.6078601463 -0.8267223279 0 -0.9426043517 1.4054433845 0.1736161583 0 1.1669431308 -2.0838325751 2.0469350014 0 1.2688791286 -3.6641766303 0.666153634 0 -3.2404419969 1.0753217331 -0.4099560039 0 -3.3882198238 -0.2647173179 -0.0569116962 0 -4.1397671266 1.6943048324 -1.2711089672 0 -4.4465965783 -0.9985556999 -0.5848281353 0 -5.2056324682 0.9655591197 -1.7943388836 0 -5.3432669698 -0.3742426832 -1.447549286 0 3.4384767551 1.2659743354 -2.0118655481 0 3.2895771782 -0.5249564273 2.4595065308 0 4.3420998096 -1.4426023318 1.3617524467 0 5.9496812578 0.9253597167 -0.301173919 0 5.0474736645 2.431223359 -0.6536047329 0 5.5985397219 0.8405533242 -3.2190032952 0 5.8338619532 -0.6366837346 -2.2582534189 0 4.4741192974 -0.5163730528 -3.398322022 0 1.3665776792 -0.3990742302 -1.4952437052 0 -0.6097182841 2.4406739265 2.0198070373 0 -0.9956139731 0.2775558753 -1.6635244151 0 0.882063666 -1.3726555677 2.8067203633 0 1.0103573972 -4.5453904396 0.0988104972 0 -2.6850595728 -0.7337830248 0.6204921519 0 -4.0039242215 2.7383831478 -1.5259968231 0 -4.572192151 -2.04054913 -0.3187263722 0 -5.9121279376 1.4370356854 -2.4656536058