Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization pefurazoate CONF25 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048765/Gau-21816.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048765/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF25/opt-b #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 pefurazoate CONF25 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 45 46 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 -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 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3207 1.4364 1.3507 1.3482 1.2023 1.2106 1.4592 1.4635 1.3522 1.4192 1.3764 1.3652 1.298 1.3712 1.5281 1.5276 1.0918 1.52 1.0919 1.0913 1.4824 1.0883 1.0904 1.0913 1.0899 1.0926 1.3545 1.5147 1.0895 1.0901 1.5302 1.0944 1.0931 1.4275 1.0784 1.4969 1.0952 1.0933 1.3578 1.0767 1.0776 1.3525 1.0779 1.0784 1.0785 1.3286 1.0878 1.0833 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 120.1315 107.5618 116.3931 124.2882 117.3977 124.1472 128.1825 106.8793 105.8933 112.78 112.5123 108.151 111.977 106.3713 104.4259 112.333 111.5998 107.1929 110.392 109.2368 105.7991 112.4757 108.6052 110.1287 110.6425 108.5598 106.2445 125.2431 111.3002 123.3547 125.1429 118.6459 116.211 112.709 110.2765 111.7155 106.9037 107.7926 107.1689 117.5572 109.917 132.5254 111.4581 105.6345 110.573 109.8084 111.2585 107.8928 116.0254 109.8386 105.7545 109.9502 108.8692 105.8409 106.2822 126.2705 127.4466 114.6528 107.0899 110.4324 107.4973 110.482 106.2415 105.264 122.4678 132.2481 111.4412 122.1619 126.3729 105.8784 127.5535 126.5679 110.3586 116.7211 132.9191 110.4926 121.8225 127.6849 125.4794 115.7916 118.6861 121.3956 122.0182 116.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -3.4082 173.0092 -104.7387 136.0452 19.5698 179.8121 -0.379 0.4454 -179.903 -59.9998 67.8382 -177.3476 103.7678 -128.3942 -13.5801 -75.0543 162.1376 46.1774 120.0237 -2.7844 -118.7446 -156.4437 23.7017 7.1748 -172.6798 41.8175 -138.3179 -126.6286 53.2359 -172.229 9.2189 -1.6986 179.7493 171.283 -7.0418 1.2581 -177.0666 -0.2589 177.9798 -0.8704 179.1139 -53.6842 70.9124 -173.6816 178.1974 -57.206 58.2 64.7094 -170.694 -55.288 49.1994 -134.3034 177.4599 -6.043 -67.8535 108.6436 67.001 -173.6169 -54.5478 -58.2593 61.1228 -179.8082 -174.1954 -54.8132 64.2558 -66.6984 113.5454 54.9574 -124.7987 171.1772 -8.5789 0.1734 179.8921 179.9434 -0.3379 65.2572 -60.1811 -173.9656 -178.0402 56.5215 -57.263 -58.6646 175.8971 62.1126 -76.6125 164.2309 48.9669 48.769 -70.3876 174.3484 164.2966 45.1399 -70.124 0.096 179.9499 -179.6184 0.2356 130.7326 -51.6922 -110.3392 67.236 5.179 -177.2457 1.6089 -178.3742 179.9587 -0.0244 -0.3335 -179.9085 179.8107 0.2357 177.1249 -1.9408 -0.3865 -179.4521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2428.8612037234 48 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= 688 RedAO= T EigKep= 1.42D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 128 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00257 0.00314 0.00342 0.00454 0.00573 0.00630 0.00745 0.00940 0.00978 0.01295 0.01409 0.01655 0.01843 0.02016 0.02095 0.02226 0.02353 0.02427 0.02527 0.02595 0.02826 0.03046 0.03152 0.03244 0.03492 0.03893 0.04048 0.04189 0.04325 0.04613 0.04703 0.04897 0.04998 0.05066 0.05215 0.05356 0.05487 0.05626 0.05639 0.05879 0.06379 0.06650 0.07058 0.07204 0.07880 0.08787 0.08937 0.09655 0.10475 0.10589 0.12022 0.12208 0.13111 0.13218 0.13926 0.14845 0.14914 0.15296 0.15441 0.15568 0.15860 0.15877 0.15921 0.16002 0.16044 0.16069 0.16148 0.17855 0.18982 0.19245 0.20188 0.20519 0.21432 0.22218 0.22524 0.23578 0.23827 0.24206 0.24648 0.25265 0.25761 0.26534 0.27555 0.27773 0.28726 0.29341 0.29608 0.30681 0.30932 0.32216 0.32617 0.33188 0.33385 0.34165 0.34185 0.34334 0.34392 0.34459 0.34483 0.34542 0.34691 0.34769 0.34849 0.35036 0.35150 0.35296 0.35574 0.35628 0.35784 0.36040 0.36178 0.36217 0.36273 0.36277 0.36511 0.37144 0.37905 0.38767 0.39677 0.41246 0.43465 0.44598 0.45118 0.45477 0.47121 0.48081 0.52393 0.52862 0.53352 0.57026 0.58667 0.61140 0.61644 0.66922 0.78227 0.82556 0.89306 -1.22727750e-07 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 R48 R49 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 A81 A82 A83 A84 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 2.51907 2.76171 2.59675 2.58140 2.28956 2.31170 2.79287 2.80604 2.56793 2.70562 2.62480 2.60460 2.47492 2.62153 2.90196 2.89946 2.06079 2.88759 2.06501 2.06359 2.80542 2.05601 2.06254 2.06680 2.06575 2.06895 2.57039 2.87162 2.05966 2.05890 2.91315 2.07047 2.07065 2.71100 2.03858 2.84130 2.07407 2.06917 2.57635 2.03486 2.03581 2.56659 2.03915 2.03740 2.03920 2.51742 2.05821 2.05172 2.05314 2.08285 1.87011 2.04840 2.15085 2.02306 2.16076 2.24449 1.86495 1.84835 1.96734 1.97363 1.87473 1.95397 1.87074 1.81161 1.96108 1.92375 1.86303 1.93675 1.91969 1.85513 1.97572 1.86927 1.91937 1.91376 1.90598 1.87701 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0.00001 -0.00006 -0.00009 -0.00011 -0.00018 -0.00020 -0.00017 -0.00017 -0.00005 -0.00005 -0.00009 -0.00009 -0.00021 -0.00021 0.00003 -0.00004 0.00013 0.00006 0.00017 -0.00001 0.00006 -0.00011 -0.00023 -0.00004 0.00031 0.00009 -0.00010 -0.00011 -0.00013 -0.00012 -0.00013 -0.00015 -0.00006 -0.00007 -0.00009 -0.00013 -0.00005 -0.00011 -0.00004 -0.00011 -0.00004 -0.00017 -0.00014 -0.00011 -0.00011 -0.00008 -0.00005 -0.00014 -0.00011 -0.00008 0.00015 -0.00003 0.00018 0.00000 0.00021 0.00003 0.00002 -0.00010 0.00019 0.00007 -0.00001 -0.00001 0.00001 -0.00005 -0.00006 -0.00003 0.00002 0.00001 0.00004 0.00023 0.00028 0.00029 0.00024 0.00029 0.00030 0.00018 0.00024 0.00024 -0.00010 -0.00009 0.00003 0.00003 0.00014 0.00025 0.00009 0.00020 0.00007 0.00018 -0.00027 -0.00003 -0.00019 0.00005 0.00014 -0.00005 0.00014 -0.00005 0.00017 0.00004 0.00006 -0.00007 2.51906 2.76170 2.59675 2.58140 2.28954 2.31168 2.79286 2.80606 2.56794 2.70562 2.62481 2.60458 2.47495 2.62154 2.90198 2.89943 2.06079 2.88759 2.06501 2.06359 2.80540 2.05602 2.06256 2.06680 2.06576 2.06896 2.57039 2.87167 2.05967 2.05890 2.91316 2.07047 2.07065 2.71098 2.03858 2.84131 2.07407 2.06917 2.57633 2.03486 2.03582 2.56661 2.03915 2.03740 2.03920 2.51742 2.05822 2.05172 2.05314 2.08284 1.87008 2.04839 2.15088 2.02307 2.16075 2.24452 1.86494 1.84833 1.96733 1.97363 1.87476 1.95400 1.87076 1.81153 1.96106 1.92370 1.86305 1.93678 1.91971 1.85512 1.97572 1.86927 1.91937 1.91382 1.90591 1.87704 2.18102 1.94876 2.15075 2.18035 2.06864 2.03400 1.95610 1.92588 1.93890 1.87752 1.88086 1.88173 2.04114 1.91302 2.32900 1.94417 1.82294 1.90071 1.93331 1.95227 1.90567 2.01846 1.91081 1.84525 1.91938 1.90319 1.85897 1.86296 2.19618 2.22385 1.99470 1.87174 1.92233 1.87769 1.92758 1.86380 1.84118 2.12132 2.32061 1.94237 2.12400 2.21679 1.85317 2.22419 2.20582 1.92551 2.02573 2.33191 1.92759 2.12249 2.23311 2.19687 2.01280 2.07335 2.11747 2.12438 2.04133 0.02393 3.08908 -1.86156 2.33387 0.29973 3.13908 -0.00913 0.00786 -3.14073 -0.95519 1.28312 -3.01198 1.80316 -2.24171 -0.25362 -1.02705 -3.13853 1.10999 2.46968 0.35820 -1.67647 -2.64860 0.51454 0.11484 -3.00521 0.64270 -2.51900 -2.30324 0.81825 -3.00746 0.14524 -0.02529 3.12741 2.99103 -0.14293 0.01905 -3.11492 -0.00449 3.12897 -0.01229 3.12789 -0.99183 1.17805 -3.09759 3.04282 -1.07048 0.93706 1.06730 -3.04600 -1.03846 0.72869 -2.48779 2.97390 -0.24258 -1.29729 1.76942 1.10753 -3.08370 -0.99766 -1.05510 1.03685 3.12289 -3.10287 -1.01092 1.07512 -1.32316 1.82703 0.76294 -2.37006 2.81551 -0.31749 0.00688 3.12827 3.14034 -0.02145 1.14451 -1.03495 -3.03124 -3.11767 0.98606 -1.01024 -0.98727 3.11646 1.12016 -1.38884 2.81480 0.79290 0.78619 -1.29336 2.96793 2.81855 0.73900 -1.28290 -0.00200 3.13661 -3.12297 0.01563 2.24888 -0.91292 -1.95811 1.16327 0.06993 -3.09188 0.02352 -3.11654 -3.13100 0.01212 -0.00365 -3.13655 3.14089 0.00799 3.11356 -0.03089 -0.00719 3.13155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001112 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.489402e-08 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 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.333 1.4614 1.3741 1.366 1.2116 1.2233 1.4779 1.4849 1.3589 1.4318 1.389 1.3783 1.3097 1.3873 1.5356 1.5343 1.0905 1.528 1.0928 1.092 1.4846 1.088 1.0914 1.0937 1.0931 1.0948 1.3602 1.5196 1.0899 1.0895 1.5416 1.0956 1.0957 1.4346 1.0788 1.5036 1.0976 1.095 1.3633 1.0768 1.0773 1.3582 1.0791 1.0781 1.0791 1.3322 1.0892 1.0857 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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110.4407 106.7891 105.4907 121.5441 132.9611 111.2891 121.6986 127.0105 106.1782 127.4374 126.3842 110.3232 116.0661 133.609 110.4424 121.61 127.9476 125.869 115.327 118.7941 121.3224 121.7187 116.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.3763 176.9925 -106.6741 133.7063 17.1566 179.8607 -0.5266 0.4578 -179.9519 -54.7303 73.5138 -172.5726 103.3049 -128.451 -14.5374 -58.8462 -179.8212 63.6028 141.5082 20.5332 -96.0428 -151.7439 29.4903 6.5829 -172.1829 36.8291 -144.3226 -131.9539 46.8944 -172.3165 8.3239 -1.4565 179.1838 171.3641 -8.1888 1.0878 -178.4652 -0.2444 179.2792 -0.722 179.2098 -56.822 67.504 -177.4715 174.3475 -61.3264 53.6981 61.155 -174.519 -59.4945 41.7579 -142.5368 170.3986 -13.8962 -74.3227 101.3825 63.4664 -176.6752 -57.1558 -60.4467 59.4117 178.9311 -177.7735 -57.9151 61.6043 -75.8197 104.6828 43.703 -135.7945 161.3054 -18.1921 0.3927 179.2423 179.9172 -1.2332 65.5762 -59.2973 -173.6779 -178.6264 56.5002 -57.8805 -56.5676 178.5589 64.1783 -79.5876 161.2596 45.4131 45.0319 -74.1209 170.0326 161.4805 42.3278 -73.5187 -0.1088 179.7199 -178.9346 0.8941 128.8431 -52.3211 -112.1966 66.6391 4.0026 -177.1617 1.3634 -178.5629 -179.3823 0.6914 -0.217 -179.7087 179.952 0.4602 178.3838 -1.7721 -0.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0639168362 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121326 0.000000 2.241002 4.334168 0.000000 4.672109 3.954078 5.770380 0.000000 2.783499 3.015453 3.502039 2.275635 0.000000 3.770713 4.643488 5.031771 2.264335 2.353272 0.000000 4.403238 6.072083 5.884838 4.342653 4.252303 2.200936 0.000000 2.354414 3.865350 2.407993 3.586736 1.459204 2.847738 4.245750 0.000000 3.695702 4.922531 2.794006 4.346209 2.488219 3.910094 5.382735 1.528132 0.000000 3.456156 2.423712 3.841729 2.743663 1.463472 3.691483 5.653601 2.483869 3.025622 0.000000 1.320668 3.585009 1.202271 4.698811 2.483871 3.900322 4.840949 1.527560 2.532941 3.094392 0.000000 3.634284 3.670287 4.719238 1.210615 1.352180 1.419248 3.570842 2.486118 3.448679 2.406523 3.615309 0.000000 4.884906 5.745625 4.301633 4.039210 2.946034 3.824466 5.464190 2.531991 1.520035 3.519367 3.890168 3.398280 0.000000 3.072742 1.350659 3.590363 3.856267 2.449080 4.584039 6.247128 3.136481 3.878032 1.482401 3.000128 3.463881 4.747222 0.000000 1.436421 3.733388 2.748650 5.993652 4.185268 5.069216 5.317795 3.717696 4.919625 4.661389 2.389988 5.011032 6.219789 3.916300 0.000000 2.439149 5.068086 3.658439 6.787916 5.129517 5.418463 5.035245 4.504146 5.713549 5.886851 3.339487 5.737045 6.930959 5.325762 1.514689 0.000000 3.503675 2.214827 3.417408 5.180286 3.556695 5.763564 7.293163 3.826577 4.310695 2.597426 3.277619 4.720204 5.397983 1.354516 3.978233 5.479753 0.000000 3.080888 6.104530 3.537811 7.288298 5.492024 5.646491 5.087650 4.513068 5.458992 6.404798 3.469380 6.129967 6.653667 6.081762 2.582611 1.530233 6.195500 0.000000 5.077695 5.951151 6.191559 2.882285 3.551380 1.376390 2.242166 3.945242 4.710233 4.822653 5.124429 2.470168 4.230648 5.865600 6.345464 6.527126 7.061982 6.591827 0.000000 3.290704 4.803845 4.871794 3.424419 3.040878 1.365231 1.297975 3.165331 4.459287 4.411362 3.746923 2.504725 4.715281 4.949957 4.359035 4.398490 6.007474 4.651036 2.202163 0.000000 3.793483 2.217134 4.141122 5.959736 4.508004 6.466061 7.755212 4.821775 5.546794 3.696567 3.995855 5.532219 6.688598 2.226363 3.814346 5.304401 1.427498 6.284650 7.817837 6.491062 0.000000 3.554200 1.348169 4.604485 5.299837 4.203719 5.837881 7.041707 4.788810 5.796023 3.567517 4.115274 4.966522 6.804355 2.177317 3.654142 5.043391 2.218925 6.215894 7.177798 5.803439 1.352545 0.000000 5.345208 6.673867 6.601018 4.082612 4.481394 2.173055 1.371153 4.619525 5.500695 5.855027 5.559220 3.542306 5.196799 6.720536 6.433274 6.297277 7.858188 6.264280 1.357822 2.130620 8.483145 7.790858 0.000000 3.100007 6.187135 3.535938 6.519251 4.856628 4.647008 4.003227 3.791092 4.671506 6.000964 3.231026 5.327952 5.646408 6.032994 3.285411 2.548178 6.382457 1.496895 5.415414 3.713961 6.747602 6.607681 5.045046 0.000000 3.630658 6.620867 3.341878 6.591599 4.830803 4.778870 4.444157 3.536449 3.997978 5.962195 3.250097 5.387371 4.901365 6.200227 4.082757 3.676278 6.502883 2.512853 5.421772 4.155980 7.109277 7.140415 5.199864 1.328588 0.000000 2.616534 4.598236 2.976546 3.762149 2.076972 2.350616 3.357014 1.091768 2.113679 3.393194 2.087189 2.574928 2.764149 4.079523 3.926456 4.352586 4.834489 4.172991 3.290680 2.465206 5.709344 5.538495 3.749095 3.160021 2.893221 0.000000 3.995615 4.749317 2.771031 4.751663 2.858815 4.722633 6.322657 2.180799 1.091895 2.847361 2.781766 3.999155 2.158557 3.528424 5.099270 6.097909 3.705419 5.957292 5.611870 5.298058 5.040754 5.498852 6.479723 5.392559 4.769372 3.038851 0.000000 3.951203 5.708681 2.662012 5.298067 3.394241 4.499636 5.602745 2.124163 1.091322 4.035617 2.721219 4.308675 2.143497 4.706009 5.004207 5.600813 4.963021 5.068218 5.212450 4.825595 6.120237 6.455643 5.798581 4.244220 3.340796 2.366281 1.741288 0.000000 4.323626 2.697296 4.923157 2.255127 2.083879 3.851272 5.932739 3.374515 3.872986 1.088339 4.118579 2.439390 4.017568 2.125918 5.516370 6.711008 3.306299 7.315505 4.834050 4.745031 4.253948 3.927815 5.975704 6.862373 6.865284 4.140587 3.734025 4.934372 0.000000 4.047272 3.312481 3.815520 3.447142 2.104553 4.346107 6.332478 2.662805 2.607868 1.090435 3.344529 3.118960 3.054912 2.101329 5.226115 6.464486 2.749453 6.800331 5.355192 5.141908 4.081205 4.274371 6.437650 6.355405 6.102462 3.659937 2.134877 3.628529 1.742841 0.000000 5.141374 5.394753 4.829011 3.355612 2.725724 3.742375 5.670845 2.874028 2.186838 3.033219 4.284725 3.008154 1.091313 4.423869 6.526870 7.368055 5.211897 7.293227 4.146615 4.841521 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6.647241 4.861242 2.546849 4.017040 3.867779 2.811595 4.596894 4.896565 5.542937 5.073864 4.514628 6.897803 6.923633 0.000000 4.130795 6.975867 4.590989 8.238798 6.552946 6.442551 5.487392 5.669848 6.687705 7.562816 4.607462 7.080441 7.821525 7.200903 3.474000 2.141078 7.407986 1.097553 7.306857 5.262044 7.302028 7.032707 6.776727 2.112449 3.155214 5.277303 7.212862 6.286837 8.234873 8.234473 8.408111 8.573365 7.584478 4.276125 3.728880 2.567380 2.348343 7.829847 0.000000 3.325179 6.090520 3.055151 7.721927 5.725407 6.178236 5.807817 4.650633 5.439603 6.568294 3.409030 6.532751 6.733336 6.090265 2.755562 2.176617 6.069541 1.094959 7.194381 5.264672 6.042671 6.049196 6.966066 2.146981 2.668063 4.494412 5.823044 4.955201 7.390587 7.104765 7.384930 7.379407 6.681174 3.770875 2.578307 3.075616 2.589639 6.353131 1.760063 0.000000 5.888908 6.776682 6.830025 2.778575 3.956570 2.157245 3.320309 4.501041 5.071521 5.027437 5.806947 2.766438 4.320533 6.342375 7.248443 7.536526 7.460054 7.567988 1.076802 3.245693 8.476151 8.067176 2.240350 6.359460 6.130512 3.962235 5.877565 5.698829 4.941145 5.248846 3.957074 5.182912 3.678903 7.555284 7.944976 7.051874 8.593723 7.687936 8.315703 8.096320 0.000000 2.347492 4.467061 4.132298 3.883011 2.934947 2.149582 2.138795 2.958499 4.441183 4.218935 3.045954 2.848481 5.050623 4.596910 3.328464 3.377580 5.556514 3.753601 3.248389 1.077303 5.997880 5.380238 3.206681 3.027461 3.595576 2.488016 5.111531 4.784600 4.529536 5.037604 5.140841 6.106319 4.777141 3.681656 4.235180 2.845709 4.398509 6.132052 4.513097 4.467916 4.222137 0.000000 4.693082 3.276516 4.353460 7.334250 5.542946 7.696573 8.961641 5.494610 5.775828 4.742811 4.583259 6.782677 7.067679 3.290111 4.515117 5.958809 2.259325 6.746117 9.050859 7.705042 1.079069 2.178944 9.713277 7.384669 7.596526 6.461552 5.016896 6.101094 5.319251 5.044662 7.073891 7.504275 7.864232 4.272677 3.926053 6.606917 6.098575 2.746042 7.649238 6.316649 9.495329 6.889229 0.000000 4.030398 2.079108 5.038823 6.402915 5.088691 6.767867 7.818576 5.515718 6.417483 4.491119 4.666699 5.974357 7.572478 3.200806 3.741912 5.056224 3.304007 6.323309 8.128955 6.608500 2.242103 1.078143 8.665725 6.959097 7.563656 6.293640 5.987253 6.945476 4.645915 5.285986 7.378890 8.319348 8.152921 2.907614 3.803031 5.311990 5.145687 4.335583 7.127906 6.334959 8.679935 5.730170 2.743336 0.000000 6.392014 8.140503 7.531608 5.010927 5.581300 3.247001 2.158279 5.694927 6.548050 6.945509 6.576955 4.588151 6.152990 7.969896 7.450570 7.168615 9.037920 6.968857 2.198304 3.176444 9.824341 9.289339 1.079100 5.638652 5.617843 4.775181 7.526663 6.824876 6.993417 7.383649 6.173224 7.023221 5.270370 7.867914 8.270767 6.497653 8.159237 9.365675 7.393304 7.722727 2.761503 4.193730 10.781332 9.720374 0.000000 3.436003 6.369754 4.391297 6.265590 4.985503 4.192352 2.985734 4.269162 5.434823 6.294893 3.866693 5.134490 6.202045 6.430055 3.714863 2.833923 7.017404 2.201823 4.854297 2.964493 7.314570 6.919783 4.232760 1.089160 2.087737 3.524560 6.223107 5.239912 6.846899 6.954021 6.687281 7.080134 5.738941 4.484418 4.376304 2.544202 3.744457 7.430099 2.557723 3.093688 5.881972 2.559453 7.970085 7.200739 4.848093 0.000000 4.216605 7.030083 4.069996 6.276191 4.872910 4.264781 3.680800 3.733830 4.271086 6.211090 3.826727 5.117222 4.795088 6.598752 4.926762 4.557727 7.016043 3.509821 4.673598 3.643713 7.685627 7.659680 4.317984 2.111217 1.085725 2.823086 5.229654 3.770652 6.953517 6.508957 5.562374 5.444707 4.179166 5.884133 5.225026 4.650400 5.521845 7.083136 4.060876 3.749916 5.454388 3.681525 8.317416 8.233545 4.840970 2.421347 0.000000 3.890563 6.706156 2.984057 7.056120 5.170646 5.356299 5.132930 3.794674 4.135278 6.238330 3.289424 5.844913 5.118333 6.246650 4.252455 4.024748 6.319366 2.800050 6.086800 4.748336 6.833269 7.029374 5.929310 2.115885 1.086474 3.326529 4.825552 3.378437 7.147129 6.492910 5.984635 5.622768 4.855064 5.327878 4.178957 4.547965 4.824871 6.301603 3.462342 2.490011 6.841038 4.399947 7.267199 7.613880 6.581380 3.069932 1.851695 0.000000 C18H23N3O4 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734846 0.2204142 0.1636125 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2411.1775403271 48 48 48 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 -0.0630849189 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 713 A 688 A 688 1084 713 92 92 2404.5610025814 48 48 48 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 -0.0636588731 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 713 A 688 A 688 1084 713 92 92 2388.2157623948 48 48 48 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 -0.0611269884 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 713 A 688 A 688 1084 713 92 92 2405.1088434760 48 48 48 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 -0.0624222484 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 713 A 688 A 688 1084 713 92 92 2413.4087475900 48 48 48 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 -0.0637010237 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 713 A 688 A 688 1084 713 92 92 2410.3834336478 48 48 48 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 -0.0631441366 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 713 A 688 A 688 1084 713 92 92 2416.1048714168 48 48 48 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 -0.0639790919 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 713 A 688 A 688 1084 713 92 92 2411.1489903536 48 48 48 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 -0.0632855734 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 713 A 688 A 688 1084 713 92 92 2413.0861810402 48 48 48 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 -0.0635410324 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 713 A 688 A 688 1084 713 92 92 2412.8549994276 48 48 48 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 -0.0635405363 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 713 A 688 A 688 1084 713 92 92 2412.6478761057 48 48 48 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 -0.0635603360 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 713 A 688 A 688 1084 713 92 92 2412.7104562100 48 48 48 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 -0.0635793561 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 713 A 688 A 688 1084 713 92 92 2412.7846833405 48 48 48 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 -0.0636044499 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 713 A 688 A 688 1084 713 92 92 2413.0210031614 48 48 48 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 -0.0636559743 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 713 A 688 A 688 1084 713 92 92 2413.2136419218 48 48 48 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 -0.0637007863 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 713 A 688 A 688 1084 713 92 92 2413.3445393037 48 48 48 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 -0.0637357453 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 713 A 688 A 688 1084 713 92 92 2413.4325425280 48 48 48 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 -0.0637719619 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 713 A 688 A 688 1084 713 92 92 2412.2551634367 48 48 48 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 -0.0636666954 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 713 A 688 A 688 1084 713 92 92 2414.7692481320 48 48 48 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 -0.0632192090 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 713 A 688 A 688 1084 713 92 92 2415.8399045785 48 48 48 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 -0.0632869063 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 713 A 688 A 688 1084 713 92 92 2413.4325918184 48 48 48 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 -0.0637719290 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 713 A 688 A 688 1084 713 92 92 2410.5922067593 48 48 48 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 -0.0635456297 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 713 A 688 A 688 1084 713 92 92 2413.4113772750 48 48 48 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 -0.0638142771 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 713 A 688 A 688 1084 713 92 92 2412.7673390609 48 48 48 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 -0.0640241064 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 713 A 688 A 688 1084 713 92 92 2416.3220266644 48 48 48 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 -0.0646017705 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 713 A 688 A 688 1084 713 92 92 2417.5575699570 48 48 48 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 -0.0644262768 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 713 A 688 A 688 1084 713 92 92 2413.4267488586 48 48 48 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 -0.0638166401 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 713 A 688 A 688 1084 713 92 92 2414.9685273878 48 48 48 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 -0.0643794056 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 713 A 688 A 688 1084 713 92 92 2413.8627903126 48 48 48 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 -0.0639834562 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 713 A 688 A 688 1084 713 92 92 2413.6190731463 48 48 48 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 -0.0638911739 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 713 A 688 A 688 1084 713 92 92 2453.6035820043 48 48 48 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 -0.0671011804 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 713 A 688 A 688 1084 713 92 92 2345.9528558235 48 48 48 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 -0.0575829791 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 713 A 688 A 688 1084 713 92 92 2314.0204084197 48 48 48 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 -0.0554490468 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 713 A 688 A 688 1084 713 92 92 2340.4484983406 48 48 48 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 -0.0572187781 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 713 A 688 A 688 1084 713 92 92 2380.5628593400 48 48 48 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 -0.0602239570 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 713 A 688 A 688 1084 713 92 92 2405.4813048540 48 48 48 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 -0.0628216694 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 713 A 688 A 688 1084 713 92 92 2410.9607484346 48 48 48 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 -0.0633410098 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 713 A 688 A 688 1084 713 92 92 2410.8105945791 48 48 48 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 -0.0634729396 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 713 A 688 A 688 1084 713 92 92 2414.6603390837 48 48 48 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 -0.0637110085 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 713 A 688 A 688 1084 713 92 92 2413.6208413709 48 48 48 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 -0.0638907961 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 713 A 688 A 688 1084 713 92 92 2404.5930529427 48 48 48 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 -0.0639553095 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 713 A 688 A 688 1084 713 92 92 2398.9768781676 48 48 48 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 -0.0625599749 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 713 A 688 A 688 1084 713 92 92 2413.4763080870 48 48 48 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 -0.0638763484 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 713 A 688 A 688 1084 713 92 92 2413.6068068846 48 48 48 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 -0.0638893922 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 713 A 688 A 688 1084 713 92 92 2415.1389821677 48 48 48 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 -0.0642684153 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 713 A 688 A 688 1084 713 92 92 2417.2113423534 48 48 48 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 -0.0635419597 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 713 A 688 A 688 1084 713 92 92 2416.9613901497 48 48 48 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 -0.0632389053 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 713 A 688 A 688 1084 713 92 92 2413.6222630220 48 48 48 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 -0.0638901746 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 713 A 688 A 688 1084 713 92 92 2420.5819447730 48 48 48 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 -0.0651859554 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 713 A 688 A 688 1084 713 92 92 2416.2841377082 48 48 48 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 -0.0643419249 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 713 A 688 A 688 1084 713 92 92 2413.8297781012 48 48 48 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 -0.0639258797 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 713 A 688 A 688 1084 713 92 92 2413.7199752203 48 48 48 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 -0.0638637342 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 713 A 688 A 688 1084 713 92 92 2426.4370882338 48 48 48 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 -0.0650721669 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 713 A 688 A 688 1084 713 92 92 2426.6224743370 48 48 48 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 -0.0651491277 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 713 A 688 A 688 1084 713 92 92 2413.8735355434 48 48 48 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 -0.0639301956 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 713 A 688 A 688 1084 713 92 92 2412.8645146022 48 48 48 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 -0.0638291811 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 713 A 688 A 688 1084 713 92 92 2413.6102734365 48 48 48 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 -0.0639024836 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 713 A 688 A 688 1084 713 92 92 2413.7724964195 48 48 48 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 -0.0639194253 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 713 A 688 A 688 1084 713 92 92 2416.7268424464 48 48 48 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 -0.0645824521 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 713 A 688 A 688 1084 713 92 92 2413.7135455827 48 48 48 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 -0.0640662470 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 713 A 688 A 688 1084 713 92 92 2413.7586877369 48 48 48 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 -0.0639812407 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 713 A 688 A 688 1084 713 92 92 2413.5652328963 48 48 48 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 -0.0639337690 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 713 A 688 A 688 1084 713 92 92 2412.7798788853 48 48 48 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 -0.0640188122 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 713 A 688 A 688 1084 713 92 92 2413.4446869797 48 48 48 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 -0.0639799998 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 713 A 688 A 688 1084 713 92 92 2413.8551615589 48 48 48 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 -0.0639925904 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 713 A 688 A 688 1084 713 92 92 2413.8270109022 48 48 48 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 -0.0639642143 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 713 A 688 A 688 1084 713 92 92 2420.3371365697 48 48 48 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 -0.0650131331 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 713 A 688 A 688 1084 713 92 92 2414.0024477775 48 48 48 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 -0.0640520715 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 713 A 688 A 688 1084 713 92 92 2414.0197516548 48 48 48 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 -0.0643241130 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 713 A 688 A 688 1084 713 92 92 2414.0462505905 48 48 48 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 -0.0641642767 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 713 A 688 A 688 1084 713 92 92 2412.5156101308 48 48 48 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 -0.0638754329 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 713 A 688 A 688 1084 713 92 92 2415.2635151536 48 48 48 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 -0.0645884066 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 713 A 688 A 688 1084 713 92 92 2413.9821117403 48 48 48 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 -0.0642201897 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 713 A 688 A 688 1084 713 92 92 2414.4905767483 48 48 48 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 -0.0641025155 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 713 A 688 A 688 1084 713 92 92 2411.2776269399 48 48 48 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 -0.0640453903 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 713 A 688 A 688 1084 713 92 92 2413.3082961319 48 48 48 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 -0.0640924052 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 713 A 688 A 688 1084 713 92 92 2414.0465638181 48 48 48 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 -0.0640428092 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 713 A 688 A 688 1084 713 92 92 2414.7190833815 48 48 48 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 -0.0643041213 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 713 A 688 A 688 1084 713 92 92 2413.7330018662 48 48 48 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 -0.0639703107 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 713 A 688 A 688 1084 713 92 92 2414.3709430704 48 48 48 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 -0.0643285629 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 713 A 688 A 688 1084 713 92 92 2413.5525861879 48 48 48 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 -0.0639052742 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 713 A 688 A 688 1084 713 92 92 2414.1247436909 48 48 48 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 -0.0642415238 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 713 A 688 A 688 1084 713 92 92 2414.0281229585 48 48 48 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 -0.0643910303 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 713 A 688 A 688 1084 713 92 92 2418.1535208146 48 48 48 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 -0.0647696781 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 713 A 688 A 688 1084 713 92 92 2416.2702049844 48 48 48 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 -0.0644415828 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 713 A 688 A 688 1084 713 92 92 2414.3840541408 48 48 48 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 -0.0642672676 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 713 A 688 A 688 1084 713 92 92 2435.9560522269 48 48 48 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 -0.0668878479 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 713 A 688 A 688 1084 713 92 92 2420.0163802492 48 48 48 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 -0.0649284663 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 713 A 688 A 688 1084 713 92 92 2413.4839838783 48 48 48 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 -0.0642685862 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 713 A 688 A 688 1084 713 92 92 2414.3830193150 48 48 48 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 -0.0642672824 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 713 A 688 A 688 1084 713 92 92 2407.5137505433 48 48 48 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 -0.0633589604 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 713 A 688 A 688 1084 713 92 92 2413.4134147892 48 48 48 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 -0.0639528212 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 713 A 688 A 688 1084 713 92 92 2414.3547524804 48 48 48 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 -0.0642588589 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 713 A 688 A 688 1084 713 92 92 2414.1318308101 48 48 48 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 -0.0641441470 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 713 A 688 A 688 1084 713 92 92 2413.1425357037 48 48 48 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 -0.0643021734 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 713 A 688 A 688 1084 713 92 92 2413.5688841796 48 48 48 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 -0.0641714061 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 713 A 688 A 688 1084 713 92 92 2413.9787176498 48 48 48 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 -0.0642169215 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 713 A 688 A 688 1084 713 92 92 2413.5600557365 48 48 48 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 -0.0641853754 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 713 A 688 A 688 1084 713 92 92 2415.6627291677 48 48 48 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 -0.0644307296 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 713 A 688 A 688 1084 713 92 92 2411.7374973998 48 48 48 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 -0.0640536869 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 713 A 688 A 688 1084 713 92 92 2413.2386496808 48 48 48 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 -0.0641696950 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 713 A 688 A 688 1084 713 92 92 2413.7535523892 48 48 48 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 -0.0642433150 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 713 A 688 A 688 1084 713 92 92 2414.2936321240 48 48 48 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 -0.0642773506 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 713 A 688 A 688 1084 713 92 92 2413.1154903203 48 48 48 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 -0.0644327745 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 713 A 688 A 688 1084 713 92 92 2415.6584759959 48 48 48 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 -0.0644266184 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 713 A 688 A 688 1084 713 92 92 2413.7888176757 48 48 48 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 -0.0642471431 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 713 A 688 A 688 1084 713 92 92 2423.9083270620 48 48 48 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 -0.0651501945 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 713 A 688 A 688 1084 713 92 92 2413.0765579257 48 48 48 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 -0.0640704418 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 713 A 688 A 688 1084 713 92 92 2413.7649948482 48 48 48 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 -0.0642414175 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 713 A 688 A 688 1084 713 92 92 2410.2295056712 48 48 48 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 -0.0637134660 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 713 A 688 A 688 1084 713 92 92 2414.1577670424 48 48 48 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 -0.0642235655 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 713 A 688 A 688 1084 713 92 92 2412.7686154090 48 48 48 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 -0.0640536388 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 713 A 688 A 688 1084 713 92 92 2413.8506662515 48 48 48 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 -0.0642314495 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 713 A 688 A 688 1084 713 92 92 2413.4914627691 48 48 48 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 -0.0641871865 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 713 A 688 A 688 1084 713 92 92 2413.7977384863 48 48 48 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 -0.0642368061 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 713 A 688 A 688 1084 713 92 92 2412.7691038510 48 48 48 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 -0.0642284997 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 713 A 688 A 688 1084 713 92 92 2416.7285280725 48 48 48 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 -0.0646862751 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 713 A 688 A 688 1084 713 92 92 2413.1476592410 48 48 48 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 -0.0643928206 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 713 A 688 A 688 1084 713 92 92 2413.7440690599 48 48 48 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 -0.0642490636 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 713 A 688 A 688 1084 713 92 92 2413.6107764178 48 48 48 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 -0.0642794573 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 713 A 688 A 688 1084 713 92 92 2413.5175299132 48 48 48 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 -0.0642508088 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 713 A 688 A 688 1084 713 92 92 2414.9075614587 48 48 48 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 -0.0642785346 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 713 A 688 A 688 1084 713 92 92 2413.5542547707 48 48 48 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 -0.0642694544 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 713 A 688 A 688 1084 713 92 92 2413.8465666284 48 48 48 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 -0.0643004210 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 713 A 688 A 688 1084 713 92 92 2413.6706454947 48 48 48 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 -0.0642777557 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 713 A 688 A 688 1084 713 92 92 2413.6857569488 48 48 48 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 -0.0642734148 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 713 A 688 A 688 1084 713 92 92 2413.7135843723 48 48 48 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 -0.0642784933 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60483833639 -1164.81952249853 -0.214684162137 -1165.19193314416 -0.372410645638 -1165.27190078678 -0.079967642614 -1165.28674082778 -0.014840040998 -1165.28746861108 -0.000727783303 -1165.28756317990 -0.000094568822 -1165.28757025140 -0.000007071501 -1165.28757078486 -0.000000533456 -1165.28757089200 -0.000000107139 -1165.28757089561 -0.000000003607 -1165.28757089643 -0.000000000824 -1165.28757089644 -0.000000000012 -1165.28757089637 0.000000000067 -1165.28757089664 -0.000000000264 -1165.28757090 15 1.161104637247e+03 -7.574626190146e+03 2.819435209771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. 1.51600030e+00 4.92833664e-01 9.10511898e-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 45 46 47 48 8 8 8 8 7 7 7 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 1 1 1 1 1 1 0.004682706 0.005406480 -0.008514010 0.011342750 0.007498452 -0.011704192 -0.006388375 -0.009144127 0.011567685 -0.005703084 0.016401233 -0.009940639 0.000330338 0.000847971 -0.001929120 -0.002120656 0.000288411 0.000906681 0.012275514 -0.009231753 -0.003449765 0.005856156 -0.002380997 0.005014256 -0.001231107 -0.000233910 0.004811555 -0.008213271 0.004777619 0.000284821 0.002889411 0.008208137 0.000059511 -0.000123230 -0.007607085 0.006432761 0.001304999 0.004288539 0.001654556 -0.001011271 0.007723620 0.012056053 -0.004505944 -0.011078094 -0.004659459 0.000981309 -0.001988748 -0.003497144 -0.004615209 -0.001327859 0.006252351 0.000680045 -0.002339711 0.001655887 0.002681046 0.010069197 0.003146347 -0.010940098 -0.012856420 -0.003509879 -0.005196334 -0.004875898 0.002047077 -0.005472172 -0.011348883 -0.010383867 0.011055902 0.007383648 0.001222886 0.002336881 0.000102127 -0.000440311 0.001170849 0.001524391 0.003050146 -0.001487211 -0.000709003 -0.000920289 -0.000619225 -0.000875659 -0.000999382 0.000369762 -0.001781241 -0.000327171 0.001487105 -0.000631242 -0.001604238 0.000340747 -0.000794308 0.000233204 -0.000834435 0.000192603 -0.002207684 -0.000661249 0.000384270 0.002440077 0.001612828 -0.000474181 -0.000991974 -0.000506184 0.001900785 -0.000681389 0.000054914 0.001992738 0.001951096 0.000447136 0.001596448 -0.000327171 -0.000747387 -0.001827257 -0.000422822 0.000629371 0.000130901 0.000584758 0.001474322 -0.001178188 -0.000306645 -0.001311768 0.000256522 0.000909458 -0.001248265 -0.000037229 -0.000235360 -0.001148238 0.000201475 0.001329236 -0.000431754 -0.000732454 -0.000110001 0.000702289 0.000585236 -0.000135645 0.000665067 0.000234530 0.000071074 -0.000062207 0.000477293 -0.001329185 0.000769580 0.001682676 0.000181103 -0.001562353 -0.000701056 0.000764764 0.016401233 0.004718301 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29148370043 -1165.29148661800 -0.000002917574 -1165.29148661130 0.000000006697 -1165.29148665482 -0.000000043517 -1165.29148665682 -0.000000001997 -1165.29148665730 -0.000000000481 -1165.29148665730 0.000000000003 -1165.29148665714 0.000000000154 -1165.29148666 8 1.160433289237e+03 -7.543966309564e+03 2.804590495405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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) PT1888576.900S Wed Jan 12 14:02:36 2022 1.78438056e+00 3.37074295e-01 7.94140468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2914867 6.056E-9 8.413E-6 -2.4979729,3.5982064,-1.1002335,4.3003108,3.4890822,16.6021291 C01 [X(C18H23N3O4)] -1.6022127 -0.9617872 0.6604331 -0.000014831 -0.000000405 -0.000001149 0.000017985 -0.000007460 -0.000012965 0.000002957 0.000009485 -0.000011899 0.000000695 -0.000019630 0.000008460 -0.000010020 0.000003893 -0.000004812 -0.000010193 0.000011442 -0.000006748 0.000019056 -0.000018726 0.000037397 -0.000004191 0.000002919 0.000001404 -0.000005038 0.000008223 0.000005431 -0.000000722 -0.000008539 -0.000012756 0.000010274 -0.000003956 0.000003989 0.000016738 0.000008464 -0.000012006 -0.000010002 0.000000854 -0.000003413 -0.000005692 -0.000010316 -0.000002314 0.000003813 0.000002178 0.000002139 0.000010660 -0.000006383 0.000004692 -0.000010394 0.000009601 -0.000003295 -0.000005152 -0.000004077 -0.000000075 0.000011299 -0.000015734 0.000017611 0.000006766 0.000005876 -0.000010877 0.000012346 -0.000000087 0.000002813 -0.000004756 0.000012668 -0.000008567 -0.000007994 0.000020354 -0.000025074 0.000000063 -0.000001297 0.000013605 0.000004703 0.000000046 0.000011321 -0.000001572 -0.000005123 -0.000005348 -0.000009120 -0.000003398 -0.000013942 -0.000007193 0.000000629 -0.000002191 0.000003787 0.000001452 -0.000009364 -0.000003478 -0.000000213 0.000006299 -0.000003001 -0.000000343 -0.000007376 -0.000007488 0.000005429 -0.000001254 -0.000002073 0.000001375 -0.000002367 0.000002498 0.000005608 -0.000003292 -0.000001400 0.000008418 0.000006135 0.000003495 -0.000003110 0.000003726 0.000004907 -0.000004412 0.000004194 0.000002200 0.000000166 -0.000003589 0.000001537 0.000002376 0.000010248 0.000001477 -0.000003312 0.000007879 -0.000001172 -0.000001685 0.000005959 -0.000007857 -0.000005278 0.000007940 0.000002285 -0.000002664 -0.000004830 0.000007600 -0.000004964 -0.000005669 -0.000000213 -0.000001315 0.000004348 -0.000001117 0.000002490 0.000001589 -0.000005907 0.000007026 0.000003323 -0.000006565 0.000001455 0.000004672 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization pefurazoate CONF25 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF25 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 45 46 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 1 5.6000000 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 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 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/pefurazoate/octanol/CONF25/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 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.333 1.4614 1.3741 1.366 1.2116 1.2233 1.4779 1.4849 1.3589 1.4318 1.389 1.3783 1.3097 1.3873 1.5356 1.5343 1.0905 1.528 1.0928 1.092 1.4846 1.088 1.0914 1.0937 1.0931 1.0948 1.3602 1.5196 1.0899 1.0895 1.5416 1.0956 1.0957 1.4346 1.0788 1.5036 1.0976 1.095 1.3633 1.0768 1.0773 1.3582 1.0791 1.0781 1.0791 1.3322 1.0892 1.0857 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.3387 107.1491 117.3644 123.2345 115.9126 123.8024 128.5997 106.8537 105.9025 112.7201 113.0806 107.4143 111.9541 107.1853 103.7977 112.3615 110.2229 106.744 110.9675 109.9899 106.2908 113.2006 107.1013 109.9719 109.6506 109.2046 107.5446 124.9631 111.6548 123.2294 124.9274 118.5244 116.5371 112.0775 110.3428 111.0927 107.5727 107.7663 107.8139 116.9469 109.6059 133.4457 111.3888 104.4508 108.9076 110.7708 111.8543 109.1847 115.6445 109.4826 105.7241 109.9737 109.0468 106.5118 106.7409 125.8323 127.4155 114.2886 107.2442 110.1381 107.5853 110.4407 106.7891 105.4907 121.5441 132.9611 111.2891 121.6986 127.0105 106.1782 127.4374 126.3842 110.3232 116.0661 133.609 110.4424 121.61 127.9476 125.869 115.327 118.7941 121.3224 121.7187 116.9587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.3763 176.9925 -106.6741 133.7063 17.1566 179.8607 -0.5266 0.4578 -179.9519 -54.7303 73.5138 -172.5726 103.3049 -128.451 -14.5374 -58.8462 -179.8212 63.6028 141.5082 20.5332 -96.0428 -151.7439 29.4903 6.5829 -172.1829 36.8291 -144.3226 -131.9539 46.8944 -172.3165 8.3239 -1.4565 179.1838 171.3641 -8.1888 1.0878 -178.4652 -0.2444 179.2792 -0.722 179.2098 -56.822 67.504 -177.4715 174.3475 -61.3264 53.6981 61.155 -174.519 -59.4945 41.7579 -142.5368 170.3986 -13.8962 -74.3227 101.3825 63.4664 -176.6752 -57.1558 -60.4467 59.4117 178.9311 -177.7735 -57.9151 61.6043 -75.8197 104.6828 43.703 -135.7945 161.3054 -18.1921 0.3927 179.2423 179.9172 -1.2332 65.5762 -59.2973 -173.6779 -178.6264 56.5002 -57.8805 -56.5676 178.5589 64.1783 -79.5876 161.2596 45.4131 45.0319 -74.1209 170.0326 161.4805 42.3278 -73.5187 -0.1088 179.7199 -178.9346 0.8941 128.8431 -52.3211 -112.1966 66.6391 4.0026 -177.1617 1.3634 -178.5629 -179.3823 0.6914 -0.217 -179.7087 179.952 0.4602 178.3838 -1.7721 -0.4153 179.4287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00279 0.00285 0.00307 0.00410 0.00556 0.00642 0.00659 0.00786 0.00958 0.01033 0.01181 0.01228 0.01313 0.01480 0.01680 0.02069 0.02099 0.02243 0.02427 0.02703 0.03086 0.03143 0.03395 0.03737 0.03867 0.03982 0.04143 0.04255 0.04364 0.04512 0.04559 0.04582 0.04689 0.04846 0.05067 0.05180 0.05355 0.05509 0.05873 0.05963 0.06040 0.06412 0.06675 0.07148 0.07364 0.07600 0.07986 0.08809 0.08988 0.09331 0.09818 0.09929 0.09962 0.10313 0.10637 0.10679 0.10753 0.11126 0.11406 0.12022 0.12172 0.12316 0.12766 0.13401 0.14413 0.15296 0.16056 0.16169 0.16546 0.17410 0.18814 0.19124 0.20329 0.20547 0.20926 0.21288 0.21937 0.22478 0.23238 0.23730 0.24199 0.24550 0.24614 0.26170 0.26795 0.27270 0.28051 0.28533 0.28897 0.30384 0.30583 0.30888 0.31474 0.32202 0.32428 0.32605 0.32773 0.32967 0.33204 0.33265 0.33386 0.33575 0.33655 0.33921 0.34122 0.34194 0.34382 0.34564 0.34789 0.34893 0.35237 0.35434 0.35478 0.36082 0.36958 0.37004 0.37347 0.37396 0.37582 0.37603 0.37772 0.39031 0.40038 0.42419 0.42674 0.45950 0.46384 0.46972 0.49263 0.54279 0.57297 0.58607 0.61788 0.63209 0.71476 0.77951 0.82909 Angle between quadratic step and forces= 64.71 degrees. 1 2 0.00079252 0.00000029 0.00000013 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 R48 R49 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 A81 A82 A83 A84 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 2.51907 2.76171 2.59675 2.58140 2.28956 2.31170 2.79287 2.80604 2.56793 2.70562 2.62480 2.60460 2.47492 2.62153 2.90196 2.89946 2.06079 2.88759 2.06501 2.06359 2.80542 2.05601 2.06254 2.06680 2.06575 2.06895 2.57039 2.87162 2.05966 2.05890 2.91315 2.07047 2.07065 2.71100 2.03858 2.84130 2.07407 2.06917 2.57635 2.03486 2.03581 2.56659 2.03915 2.03740 2.03920 2.51742 2.05821 2.05172 2.05314 2.08285 1.87011 2.04840 2.15085 2.02306 2.16076 2.24449 1.86495 1.84835 1.96734 1.97363 1.87473 1.95397 1.87074 1.81161 1.96108 1.92375 1.86303 1.93675 1.91969 1.85513 1.97572 1.86927 1.91937 1.91376 1.90598 1.87701 2.18102 1.94874 2.15076 2.18039 2.06864 2.03396 1.95612 1.92585 1.93893 1.87750 1.88088 1.88171 2.04111 1.91298 2.32907 1.94410 1.82301 1.90080 1.93332 1.95223 1.90563 2.01838 1.91083 1.84523 1.91940 1.90323 1.85898 1.86298 2.19619 2.22382 1.99471 1.87176 1.92227 1.87772 1.92755 1.86382 1.84116 2.12134 2.32061 1.94236 2.12404 2.21675 1.85316 2.22420 2.20582 1.92550 2.02574 2.33192 1.92758 2.12250 2.23311 2.19683 2.01284 2.07335 2.11748 2.12439 2.04131 0.02402 3.08910 -1.86181 2.33361 0.29944 3.13916 -0.00919 0.00799 -3.14075 -0.95522 1.28306 -3.01196 1.80301 -2.24189 -0.25373 -1.02706 -3.13847 1.11008 2.46978 0.35837 -1.67626 -2.64843 0.51470 0.11489 -3.00516 0.64279 -2.51890 -2.30303 0.81846 -3.00749 0.14528 -0.02542 3.12735 2.99087 -0.14292 0.01899 -3.11480 -0.00427 3.12901 -0.01260 3.12780 -0.99173 1.17817 -3.09746 3.04294 -1.07035 0.93721 1.06736 -3.04593 -1.03837 0.72881 -2.48774 2.97402 -0.24253 -1.29718 1.76946 1.10770 -3.08356 -0.99756 -1.05499 1.03693 3.12294 -3.10273 -1.01081 1.07520 -1.32330 1.82706 0.76276 -2.37006 2.81531 -0.31751 0.00685 3.12837 3.14015 -0.02152 1.14452 -1.03493 -3.03125 -3.11762 0.98611 -1.01021 -0.98729 3.11644 1.12012 -1.38907 2.81451 0.79261 0.78595 -1.29365 2.96763 2.81837 0.73876 -1.28314 -0.00190 3.13670 -3.12300 0.01561 2.24874 -0.91318 -1.95820 1.16307 0.06986 -3.09205 0.02380 -3.11651 -3.13081 0.01207 -0.00379 -3.13651 3.14075 0.00803 3.11338 -0.03093 -0.00725 3.13162 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00008 0.00002 0.00004 0.00004 -0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00007 0.00004 -0.00002 0.00004 -0.00001 -0.00008 -0.00000 0.00008 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00007 0.00013 -0.00009 -0.00009 -0.00003 0.00004 0.00003 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00016 0.00027 0.00021 0.00023 0.00027 -0.00001 0.00002 -0.00009 0.00006 0.00035 0.00032 0.00028 0.00034 0.00031 0.00027 0.00059 0.00053 0.00050 0.00059 0.00053 0.00050 -0.00004 -0.00006 -0.00005 -0.00008 -0.00048 -0.00045 -0.00067 -0.00064 -0.00002 -0.00005 0.00015 0.00011 0.00019 0.00007 0.00003 -0.00009 -0.00019 -0.00006 0.00028 0.00008 -0.00014 -0.00016 -0.00019 -0.00009 -0.00012 -0.00015 -0.00008 -0.00011 -0.00014 -0.00050 -0.00039 -0.00054 -0.00043 -0.00049 -0.00039 -0.00029 -0.00025 -0.00023 -0.00020 -0.00017 -0.00014 -0.00024 -0.00021 -0.00018 -0.00028 -0.00032 -0.00023 -0.00027 -0.00020 -0.00024 0.00005 -0.00013 0.00009 -0.00009 -0.00003 -0.00006 -0.00001 -0.00008 -0.00010 -0.00006 -0.00002 -0.00005 -0.00001 0.00022 0.00029 0.00028 0.00025 0.00031 0.00031 0.00020 0.00026 0.00026 -0.00010 -0.00009 0.00008 0.00009 0.00009 0.00018 0.00004 0.00012 0.00001 0.00010 -0.00026 -0.00005 -0.00023 -0.00001 0.00012 -0.00007 0.00010 -0.00009 0.00017 0.00002 0.00008 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00008 0.00002 0.00003 0.00004 -0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00007 0.00004 -0.00002 0.00004 -0.00001 -0.00008 -0.00000 0.00008 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00007 0.00013 -0.00009 -0.00009 -0.00003 0.00004 0.00003 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00016 0.00027 0.00021 0.00023 0.00027 -0.00001 0.00002 -0.00009 0.00006 0.00035 0.00032 0.00028 0.00034 0.00031 0.00027 0.00059 0.00053 0.00050 0.00059 0.00053 0.00050 -0.00004 -0.00006 -0.00005 -0.00008 -0.00048 -0.00045 -0.00067 -0.00064 -0.00002 -0.00005 0.00015 0.00011 0.00019 0.00007 0.00003 -0.00009 -0.00019 -0.00006 0.00028 0.00008 -0.00014 -0.00016 -0.00019 -0.00009 -0.00012 -0.00015 -0.00008 -0.00011 -0.00014 -0.00050 -0.00039 -0.00054 -0.00043 -0.00049 -0.00039 -0.00029 -0.00025 -0.00023 -0.00020 -0.00017 -0.00014 -0.00024 -0.00021 -0.00018 -0.00028 -0.00032 -0.00023 -0.00027 -0.00020 -0.00024 0.00005 -0.00013 0.00009 -0.00009 -0.00003 -0.00006 -0.00001 -0.00008 -0.00010 -0.00006 -0.00002 -0.00005 -0.00001 0.00022 0.00029 0.00028 0.00025 0.00031 0.00031 0.00020 0.00026 0.00026 -0.00010 -0.00009 0.00008 0.00009 0.00009 0.00018 0.00004 0.00012 0.00001 0.00010 -0.00026 -0.00005 -0.00023 -0.00001 0.00012 -0.00007 0.00010 -0.00009 0.00017 0.00002 0.00008 -0.00006 2.51907 2.76170 2.59676 2.58140 2.28954 2.31168 2.79287 2.80607 2.56795 2.70559 2.62481 2.60462 2.47493 2.62156 2.90199 2.89944 2.06080 2.88758 2.06501 2.06359 2.80541 2.05602 2.06257 2.06680 2.06576 2.06896 2.57039 2.87167 2.05968 2.05891 2.91315 2.07047 2.07065 2.71098 2.03858 2.84132 2.07407 2.06917 2.57631 2.03486 2.03582 2.56660 2.03915 2.03740 2.03920 2.51742 2.05823 2.05173 2.05314 2.08282 1.87007 2.04837 2.15088 2.02304 2.16073 2.24457 1.86492 1.84832 1.96732 1.97361 1.87476 1.95397 1.87079 1.81157 1.96106 1.92367 1.86305 1.93678 1.91973 1.85512 1.97575 1.86927 1.91933 1.91380 1.90591 1.87705 2.18100 1.94878 2.15075 2.18031 2.06864 2.03404 1.95611 1.92588 1.93891 1.87751 1.88085 1.88172 2.04115 1.91302 2.32899 1.94423 1.82292 1.90070 1.93329 1.95226 1.90567 2.01846 1.91081 1.84522 1.91939 1.90321 1.85896 1.86296 2.19618 2.22385 1.99467 1.87175 1.92234 1.87769 1.92758 1.86380 1.84118 2.12132 2.32061 1.94239 2.12399 2.21678 1.85317 2.22420 2.20582 1.92552 2.02573 2.33191 1.92760 2.12248 2.23311 2.19688 2.01278 2.07335 2.11747 2.12438 2.04134 0.02418 3.08937 -1.86161 2.33384 0.29971 3.13915 -0.00917 0.00790 -3.14069 -0.95487 1.28338 -3.01168 1.80335 -2.24158 -0.25346 -1.02647 -3.13795 1.11057 2.47038 0.35890 -1.67577 -2.64847 0.51464 0.11484 -3.00524 0.64231 -2.51936 -2.30370 0.81782 -3.00751 0.14523 -0.02527 3.12746 2.99106 -0.14285 0.01901 -3.11490 -0.00445 3.12895 -0.01232 3.12788 -0.99187 1.17801 -3.09765 3.04285 -1.07047 0.93706 1.06727 -3.04604 -1.03851 0.72832 -2.48813 2.97348 -0.24297 -1.29767 1.76907 1.10741 -3.08382 -0.99779 -1.05519 1.03676 3.12280 -3.10298 -1.01102 1.07501 -1.32359 1.82674 0.76253 -2.37033 2.81511 -0.31775 0.00690 3.12824 3.14024 -0.02161 1.14449 -1.03499 -3.03126 -3.11769 0.98601 -1.01026 -0.98732 3.11639 1.12011 -1.38884 2.81480 0.79289 0.78621 -1.29334 2.96794 2.81857 0.73902 -1.28288 -0.00200 3.13662 -3.12292 0.01570 2.24883 -0.91300 -1.95816 1.16320 0.06987 -3.09195 0.02353 -3.11656 -3.13104 0.01206 -0.00367 -3.13658 3.14086 0.00795 3.11355 -0.03090 -0.00717 3.13156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.003882 0.000792 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.675584e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2413.7135843723 48 48 48 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 -0.0642784933 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.056149 0.000000 2.257423 4.148268 0.000000 4.710509 4.420337 5.853026 0.000000 2.767609 3.129270 3.574699 2.290529 0.000000 3.779172 5.003636 5.026298 2.284544 2.373815 0.000000 4.406471 6.435559 5.804381 4.395091 4.276716 2.219394 0.000000 2.375004 3.824172 2.420638 3.598750 1.477923 2.881033 4.287167 0.000000 3.715549 4.721158 2.817694 4.333129 2.509109 3.978879 5.478928 1.535649 0.000000 3.496587 2.437440 4.043613 2.731759 1.484894 3.717987 5.695938 2.531130 3.028266 0.000000 1.333036 3.455709 1.211583 4.749023 2.513234 3.904034 4.813753 1.534328 2.544438 3.209876 0.000000 3.647275 4.023178 4.766842 1.223297 1.358888 1.431755 3.603796 2.496445 3.459495 2.411441 3.640822 0.000000 4.917567 5.686685 4.319207 4.027558 2.995207 3.916404 5.585530 2.545316 1.528048 3.529047 3.906912 3.425773 0.000000 3.144019 1.374142 3.585624 4.060709 2.479055 4.741330 6.428951 3.047777 3.598389 1.484565 2.986270 3.614031 4.537110 0.000000 1.461434 3.577606 2.757885 6.060414 4.188510 5.106019 5.346898 3.758307 4.953088 4.710290 2.412850 5.050587 6.269700 3.994067 0.000000 2.462678 4.975986 3.666344 6.830535 5.139042 5.439020 5.037082 4.586522 5.830854 5.936896 3.379103 5.762475 7.053088 5.416120 1.519596 0.000000 3.689884 2.234443 3.395566 5.318047 3.542684 5.861036 7.446643 3.650669 3.823645 2.613668 3.270454 4.804863 4.951897 1.360192 4.245634 5.734799 0.000000 3.100997 6.008005 3.531906 7.316710 5.523851 5.629837 4.995076 4.613171 5.638711 6.501977 3.510763 6.143854 6.818986 6.147082 2.591000 1.541573 6.357143 0.000000 5.108502 6.339700 6.210815 2.877161 3.604849 1.388985 2.259271 4.021546 4.849004 4.866780 5.158197 2.488360 4.401487 6.027858 6.401045 6.568061 7.143482 6.598617 0.000000 3.272597 5.146518 4.789727 3.483352 3.041603 1.378294 1.309670 3.172717 4.503980 4.438935 3.699984 2.532174 4.785891 5.121808 4.372400 4.384844 6.157759 4.558530 2.222402 0.000000 3.925145 2.235940 3.892942 6.268095 4.538346 6.696621 8.048536 4.644749 5.054915 3.717344 3.870407 5.742987 6.286672 2.243289 3.992376 5.500057 1.434601 6.340324 8.047974 6.769374 0.000000 3.552508 1.366020 4.291846 5.776441 4.299296 6.211160 7.459414 4.684463 5.452911 3.593163 3.935459 5.313842 6.604657 2.204823 3.568130 5.027033 2.233498 6.120148 7.577816 6.193568 1.358183 0.000000 5.374851 7.066001 6.579640 4.102021 4.529801 2.190779 1.387252 4.695495 5.646413 5.904198 5.575883 3.569364 5.370214 6.897787 6.488333 6.334942 7.973605 6.240902 1.363343 2.152984 8.749955 8.216309 0.000000 3.142875 6.195032 3.592954 6.541552 4.930729 4.608210 3.819730 3.960644 4.967268 6.144516 3.326737 5.345675 5.910584 6.138557 3.318978 2.558109 6.531483 1.503552 5.397093 3.554853 6.822024 6.606120 4.965922 0.000000 3.624601 6.573587 3.380742 6.535428 4.859613 4.629907 4.123101 3.643199 4.291021 6.091322 3.298502 5.324745 5.132008 6.233498 4.096833 3.682177 6.530955 2.526369 5.292347 3.871444 7.044957 7.041331 4.988772 1.332160 0.000000 2.678572 4.667235 2.935277 3.752013 2.082834 2.373326 3.414736 1.090524 2.130038 3.424536 2.083629 2.565668 2.758903 4.053591 4.020318 4.496507 4.715467 4.304569 3.351365 2.486799 5.626255 5.558009 3.826388 3.344787 2.943854 0.000000 3.976955 4.366485 2.880101 4.690223 2.830449 4.748684 6.379518 2.170826 1.092759 2.791046 2.803834 3.964786 2.173495 3.099307 5.090232 6.177120 3.044309 6.134469 5.710871 5.301254 4.359772 4.955599 6.586851 5.688502 5.105909 3.043283 0.000000 3.967419 5.446537 2.578938 5.302279 3.414941 4.593608 5.735828 2.125307 1.092005 4.036056 2.689195 4.334663 2.160618 4.394400 5.030418 5.744948 4.410077 5.288691 5.391120 4.892958 5.515505 6.013733 5.993232 4.616366 3.741759 2.406751 1.748161 0.000000 4.162645 2.617655 5.048406 2.286291 2.082977 3.833845 5.871668 3.421254 4.007907 1.087996 4.127479 2.438926 4.256983 2.115183 5.327020 6.508894 3.352083 7.212883 4.877755 4.658885 4.267522 3.893032 5.977698 6.840043 6.891804 4.162388 3.825083 5.046357 0.000000 4.287863 3.322257 4.328185 3.165937 2.122095 4.271760 6.336459 2.830950 2.736986 1.091447 3.699185 2.969876 3.003076 2.112149 5.513726 6.747778 2.797528 7.151306 5.258245 5.142526 4.122507 4.303701 6.389914 6.719220 6.463622 3.748494 2.306100 3.786267 1.758102 0.000000 5.128861 5.381295 4.882483 3.266489 2.724919 3.736793 5.690253 2.850522 2.188018 3.017434 4.292861 2.956956 1.093705 4.251349 6.536220 7.418270 4.848221 7.385626 4.203529 4.824502 6.212423 6.421729 5.362172 6.513262 5.893719 3.192020 2.545167 3.083224 3.536779 2.413145 0.000000 5.823487 6.486949 4.891639 4.983269 4.014414 4.986722 6.590269 3.490757 2.165936 4.332799 4.700888 4.484960 1.093149 5.241278 7.107714 7.913268 5.445235 7.581492 5.366035 5.847805 6.820552 7.306247 6.316502 6.699950 5.791663 3.735081 2.512609 2.488156 5.070135 3.609680 1.764396 0.000000 5.085861 6.270625 4.681413 4.091276 3.308680 3.510548 4.921698 2.787160 2.176636 4.188284 4.186429 3.420178 1.094843 5.257625 6.452688 7.020682 5.793071 6.656549 3.737509 4.335476 7.055563 7.249538 4.585986 5.557155 4.718943 2.554033 3.085340 2.523536 4.826689 3.856104 1.767946 1.768032 0.000000 2.029464 3.101987 3.603049 6.073413 4.422786 5.409667 5.760538 4.335965 5.583423 4.724789 3.139266 5.214172 6.844678 3.872848 1.089927 2.161441 4.218500 3.524681 6.737233 4.738696 3.720756 2.984234 6.884466 4.263839 5.115351 4.699817 5.610793 5.820242 5.165331 5.632637 6.956333 7.717322 7.091400 0.000000 2.086811 3.839033 2.343220 6.695596 4.631356 5.850371 6.216925 4.004529 4.925906 4.975708 2.492603 5.677146 6.367954 4.071423 1.089525 2.174593 3.962867 2.850545 7.152263 5.227229 3.613738 3.535617 7.306864 3.741420 4.303180 4.404704 4.910592 4.873133 5.720517 5.634478 6.723872 7.081860 6.661878 1.776363 0.000000 2.707399 5.098076 4.373449 6.467830 5.087370 4.992659 4.356420 4.757263 6.147589 5.993256 3.814269 5.464535 7.213162 5.650150 2.149464 1.095647 6.199161 2.175038 6.042411 3.820009 6.025692 5.352630 5.700573 2.714136 3.959579 4.535993 6.587745 6.179612 6.417085 6.886930 7.481147 8.156695 7.081930 2.470500 3.069958 0.000000 3.367123 5.488087 4.400400 7.782882 6.098968 6.485307 6.025527 5.585224 6.780136 6.762719 4.277342 6.758456 8.062956 6.069303 2.100549 1.095739 6.263500 2.163232 7.619677 5.417719 5.791896 5.300020 7.352800 3.461395 4.590251 5.566244 7.032251 6.664951 7.306780 7.590157 8.423011 8.894200 8.077373 2.421059 2.478652 1.755991 0.000000 4.302789 3.274284 3.452920 5.719408 3.909705 6.251509 7.895296 3.786613 3.517751 3.019525 3.567203 5.198752 4.602954 2.175284 4.927932 6.357937 1.078768 6.764357 7.452343 6.643448 2.258857 3.280825 8.329713 6.851544 6.647241 4.861242 2.546849 4.017040 3.867779 2.811595 4.596894 4.896565 5.542937 5.073864 4.514628 6.897803 6.923633 0.000000 4.130795 6.975867 4.590989 8.238798 6.552946 6.442551 5.487392 5.669848 6.687705 7.562816 4.607462 7.080441 7.821525 7.200903 3.474000 2.141078 7.407986 1.097553 7.306857 5.262044 7.302028 7.032707 6.776727 2.112449 3.155214 5.277303 7.212862 6.286837 8.234873 8.234473 8.408111 8.573365 7.584478 4.276125 3.728880 2.567380 2.348343 7.829847 0.000000 3.325179 6.090520 3.055151 7.721927 5.725407 6.178236 5.807817 4.650633 5.439603 6.568294 3.409030 6.532751 6.733336 6.090265 2.755562 2.176617 6.069541 1.094959 7.194381 5.264672 6.042671 6.049196 6.966066 2.146981 2.668063 4.494412 5.823044 4.955201 7.390587 7.104765 7.384930 7.379407 6.681174 3.770875 2.578307 3.075616 2.589639 6.353131 1.760063 0.000000 5.888908 6.776682 6.830025 2.778575 3.956570 2.157245 3.320309 4.501041 5.071521 5.027437 5.806947 2.766438 4.320533 6.342375 7.248443 7.536526 7.460054 7.567988 1.076802 3.245693 8.476151 8.067176 2.240350 6.359460 6.130512 3.962235 5.877565 5.698829 4.941145 5.248846 3.957074 5.182912 3.678903 7.555284 7.944976 7.051874 8.593723 7.687936 8.315703 8.096320 0.000000 2.347492 4.467061 4.132298 3.883011 2.934947 2.149582 2.138795 2.958499 4.441183 4.218935 3.045954 2.848481 5.050623 4.596910 3.328464 3.377580 5.556514 3.753601 3.248389 1.077303 5.997880 5.380238 3.206681 3.027461 3.595576 2.488016 5.111531 4.784600 4.529536 5.037604 5.140841 6.106319 4.777141 3.681656 4.235180 2.845709 4.398509 6.132052 4.513097 4.467916 4.222137 0.000000 4.693082 3.276516 4.353460 7.334250 5.542946 7.696573 8.961641 5.494610 5.775828 4.742811 4.583259 6.782677 7.067679 3.290111 4.515117 5.958809 2.259325 6.746117 9.050859 7.705042 1.079069 2.178944 9.713277 7.384669 7.596526 6.461552 5.016896 6.101094 5.319251 5.044662 7.073891 7.504275 7.864232 4.272677 3.926053 6.606917 6.098575 2.746042 7.649238 6.316649 9.495329 6.889229 0.000000 4.030398 2.079108 5.038823 6.402915 5.088691 6.767867 7.818576 5.515718 6.417483 4.491119 4.666699 5.974357 7.572478 3.200806 3.741912 5.056224 3.304007 6.323309 8.128955 6.608500 2.242103 1.078143 8.665725 6.959097 7.563656 6.293640 5.987253 6.945476 4.645915 5.285986 7.378890 8.319348 8.152921 2.907614 3.803031 5.311990 5.145687 4.335583 7.127906 6.334959 8.679935 5.730170 2.743336 0.000000 6.392014 8.140503 7.531608 5.010927 5.581300 3.247001 2.158279 5.694927 6.548050 6.945509 6.576955 4.588151 6.152990 7.969896 7.450570 7.168615 9.037920 6.968857 2.198304 3.176444 9.824341 9.289339 1.079100 5.638652 5.617843 4.775181 7.526663 6.824876 6.993417 7.383649 6.173224 7.023221 5.270370 7.867914 8.270767 6.497653 8.159237 9.365675 7.393304 7.722727 2.761503 4.193730 10.781332 9.720374 0.000000 3.436003 6.369754 4.391297 6.265590 4.985503 4.192352 2.985734 4.269162 5.434823 6.294893 3.866693 5.134490 6.202045 6.430055 3.714863 2.833923 7.017404 2.201823 4.854297 2.964493 7.314570 6.919783 4.232760 1.089160 2.087737 3.524560 6.223107 5.239912 6.846899 6.954021 6.687281 7.080134 5.738941 4.484418 4.376304 2.544202 3.744457 7.430099 2.557723 3.093688 5.881972 2.559453 7.970085 7.200739 4.848093 0.000000 4.216605 7.030083 4.069996 6.276191 4.872910 4.264781 3.680800 3.733830 4.271086 6.211090 3.826727 5.117222 4.795088 6.598752 4.926762 4.557727 7.016043 3.509821 4.673598 3.643713 7.685627 7.659680 4.317984 2.111217 1.085725 2.823086 5.229654 3.770652 6.953517 6.508957 5.562374 5.444707 4.179166 5.884133 5.225026 4.650400 5.521845 7.083136 4.060876 3.749916 5.454388 3.681525 8.317416 8.233545 4.840970 2.421347 0.000000 3.890563 6.706156 2.984057 7.056120 5.170646 5.356299 5.132930 3.794674 4.135278 6.238330 3.289424 5.844913 5.118333 6.246650 4.252455 4.024748 6.319366 2.800050 6.086800 4.748336 6.833269 7.029374 5.929310 2.115885 1.086474 3.326529 4.825552 3.378437 7.147129 6.492910 5.984635 5.622768 4.855064 5.327878 4.178957 4.547965 4.824871 6.301603 3.462342 2.490011 6.841038 4.399947 7.267199 7.613880 6.581380 3.069932 1.851695 0.000000 C18H23N3O4 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734846 0.2204142 0.1636125 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148665724 -1165.29148665729 -0.000000000052 -1165.29148666 2 1.160433289698e+03 -7.543966312990e+03 2.804590498370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.16D+02 3.94D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.89D+01 8.87D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.82D-01 4.12D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.61D-03 3.02D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.45D-06 1.24D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.00D-09 4.91D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 8.78D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.22D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.631 20.681 313.488 6.051 -19.088 301.345 366.208 24.065 342.101 15.384 -16.932 346.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200264S Wed Jan 12 16:01:56 2022 1.78438060e+00 3.37073974e-01 7.94140696e-01 3.50631010e+02 2.06814776e+01 3.13488243e+02 6.05120143e+00 -1.90878390e+01 3.01344524e+02 -9.0732 -0.0005 0.0006 0.0008 5.3416 12.3822 28.8163 39.5536 42.1310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF25/op #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 pefurazoate CONF25 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 45 46 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 1 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2413.7135843723 48 48 48 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 -0.0642784933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.056149 0.000000 2.257423 4.148268 0.000000 4.710509 4.420337 5.853026 0.000000 2.767609 3.129270 3.574699 2.290529 0.000000 3.779172 5.003636 5.026298 2.284544 2.373815 0.000000 4.406471 6.435559 5.804381 4.395091 4.276716 2.219394 0.000000 2.375004 3.824172 2.420638 3.598750 1.477923 2.881033 4.287167 0.000000 3.715549 4.721158 2.817694 4.333129 2.509109 3.978879 5.478928 1.535649 0.000000 3.496587 2.437440 4.043613 2.731759 1.484894 3.717987 5.695938 2.531130 3.028266 0.000000 1.333036 3.455709 1.211583 4.749023 2.513234 3.904034 4.813753 1.534328 2.544438 3.209876 0.000000 3.647275 4.023178 4.766842 1.223297 1.358888 1.431755 3.603796 2.496445 3.459495 2.411441 3.640822 0.000000 4.917567 5.686685 4.319207 4.027558 2.995207 3.916404 5.585530 2.545316 1.528048 3.529047 3.906912 3.425773 0.000000 3.144019 1.374142 3.585624 4.060709 2.479055 4.741330 6.428951 3.047777 3.598389 1.484565 2.986270 3.614031 4.537110 0.000000 1.461434 3.577606 2.757885 6.060414 4.188510 5.106019 5.346898 3.758307 4.953088 4.710290 2.412850 5.050587 6.269700 3.994067 0.000000 2.462678 4.975986 3.666344 6.830535 5.139042 5.439020 5.037082 4.586522 5.830854 5.936896 3.379103 5.762475 7.053088 5.416120 1.519596 0.000000 3.689884 2.234443 3.395566 5.318047 3.542684 5.861036 7.446643 3.650669 3.823645 2.613668 3.270454 4.804863 4.951897 1.360192 4.245634 5.734799 0.000000 3.100997 6.008005 3.531906 7.316710 5.523851 5.629837 4.995076 4.613171 5.638711 6.501977 3.510763 6.143854 6.818986 6.147082 2.591000 1.541573 6.357143 0.000000 5.108502 6.339700 6.210815 2.877161 3.604849 1.388985 2.259271 4.021546 4.849004 4.866780 5.158197 2.488360 4.401487 6.027858 6.401045 6.568061 7.143482 6.598617 0.000000 3.272597 5.146518 4.789727 3.483352 3.041603 1.378294 1.309670 3.172717 4.503980 4.438935 3.699984 2.532174 4.785891 5.121808 4.372400 4.384844 6.157759 4.558530 2.222402 0.000000 3.925145 2.235940 3.892942 6.268095 4.538346 6.696621 8.048536 4.644749 5.054915 3.717344 3.870407 5.742987 6.286672 2.243289 3.992376 5.500057 1.434601 6.340324 8.047974 6.769374 0.000000 3.552508 1.366020 4.291846 5.776441 4.299296 6.211160 7.459414 4.684463 5.452911 3.593163 3.935459 5.313842 6.604657 2.204823 3.568130 5.027033 2.233498 6.120148 7.577816 6.193568 1.358183 0.000000 5.374851 7.066001 6.579640 4.102021 4.529801 2.190779 1.387252 4.695495 5.646413 5.904198 5.575883 3.569364 5.370214 6.897787 6.488333 6.334942 7.973605 6.240902 1.363343 2.152984 8.749955 8.216309 0.000000 3.142875 6.195032 3.592954 6.541552 4.930729 4.608210 3.819730 3.960644 4.967268 6.144516 3.326737 5.345675 5.910584 6.138557 3.318978 2.558109 6.531483 1.503552 5.397093 3.554853 6.822024 6.606120 4.965922 0.000000 3.624601 6.573587 3.380742 6.535428 4.859613 4.629907 4.123101 3.643199 4.291021 6.091322 3.298502 5.324745 5.132008 6.233498 4.096833 3.682177 6.530955 2.526369 5.292347 3.871444 7.044957 7.041331 4.988772 1.332160 0.000000 2.678572 4.667235 2.935277 3.752013 2.082834 2.373326 3.414736 1.090524 2.130038 3.424536 2.083629 2.565668 2.758903 4.053591 4.020318 4.496507 4.715467 4.304569 3.351365 2.486799 5.626255 5.558009 3.826388 3.344787 2.943854 0.000000 3.976955 4.366485 2.880101 4.690223 2.830449 4.748684 6.379518 2.170826 1.092759 2.791046 2.803834 3.964786 2.173495 3.099307 5.090232 6.177120 3.044309 6.134469 5.710871 5.301254 4.359772 4.955599 6.586851 5.688502 5.105909 3.043283 0.000000 3.967419 5.446537 2.578938 5.302279 3.414941 4.593608 5.735828 2.125307 1.092005 4.036056 2.689195 4.334663 2.160618 4.394400 5.030418 5.744948 4.410077 5.288691 5.391120 4.892958 5.515505 6.013733 5.993232 4.616366 3.741759 2.406751 1.748161 0.000000 4.162645 2.617655 5.048406 2.286291 2.082977 3.833845 5.871668 3.421254 4.007907 1.087996 4.127479 2.438926 4.256983 2.115183 5.327020 6.508894 3.352083 7.212883 4.877755 4.658885 4.267522 3.893032 5.977698 6.840043 6.891804 4.162388 3.825083 5.046357 0.000000 4.287863 3.322257 4.328185 3.165937 2.122095 4.271760 6.336459 2.830950 2.736986 1.091447 3.699185 2.969876 3.003076 2.112149 5.513726 6.747778 2.797528 7.151306 5.258245 5.142526 4.122507 4.303701 6.389914 6.719220 6.463622 3.748494 2.306100 3.786267 1.758102 0.000000 5.128861 5.381295 4.882483 3.266489 2.724919 3.736793 5.690253 2.850522 2.188018 3.017434 4.292861 2.956956 1.093705 4.251349 6.536220 7.418270 4.848221 7.385626 4.203529 4.824502 6.212423 6.421729 5.362172 6.513262 5.893719 3.192020 2.545167 3.083224 3.536779 2.413145 0.000000 5.823487 6.486949 4.891639 4.983269 4.014414 4.986722 6.590269 3.490757 2.165936 4.332799 4.700888 4.484960 1.093149 5.241278 7.107714 7.913268 5.445235 7.581492 5.366035 5.847805 6.820552 7.306247 6.316502 6.699950 5.791663 3.735081 2.512609 2.488156 5.070135 3.609680 1.764396 0.000000 5.085861 6.270625 4.681413 4.091276 3.308680 3.510548 4.921698 2.787160 2.176636 4.188284 4.186429 3.420178 1.094843 5.257625 6.452688 7.020682 5.793071 6.656549 3.737509 4.335476 7.055563 7.249538 4.585986 5.557155 4.718943 2.554033 3.085340 2.523536 4.826689 3.856104 1.767946 1.768032 0.000000 2.029464 3.101987 3.603049 6.073413 4.422786 5.409667 5.760538 4.335965 5.583423 4.724789 3.139266 5.214172 6.844678 3.872848 1.089927 2.161441 4.218500 3.524681 6.737233 4.738696 3.720756 2.984234 6.884466 4.263839 5.115351 4.699817 5.610793 5.820242 5.165331 5.632637 6.956333 7.717322 7.091400 0.000000 2.086811 3.839033 2.343220 6.695596 4.631356 5.850371 6.216925 4.004529 4.925906 4.975708 2.492603 5.677146 6.367954 4.071423 1.089525 2.174593 3.962867 2.850545 7.152263 5.227229 3.613738 3.535617 7.306864 3.741420 4.303180 4.404704 4.910592 4.873133 5.720517 5.634478 6.723872 7.081860 6.661878 1.776363 0.000000 2.707399 5.098076 4.373449 6.467830 5.087370 4.992659 4.356420 4.757263 6.147589 5.993256 3.814269 5.464535 7.213162 5.650150 2.149464 1.095647 6.199161 2.175038 6.042411 3.820009 6.025692 5.352630 5.700573 2.714136 3.959579 4.535993 6.587745 6.179612 6.417085 6.886930 7.481147 8.156695 7.081930 2.470500 3.069958 0.000000 3.367123 5.488087 4.400400 7.782882 6.098968 6.485307 6.025527 5.585224 6.780136 6.762719 4.277342 6.758456 8.062956 6.069303 2.100549 1.095739 6.263500 2.163232 7.619677 5.417719 5.791896 5.300020 7.352800 3.461395 4.590251 5.566244 7.032251 6.664951 7.306780 7.590157 8.423011 8.894200 8.077373 2.421059 2.478652 1.755991 0.000000 4.302789 3.274284 3.452920 5.719408 3.909705 6.251509 7.895296 3.786613 3.517751 3.019525 3.567203 5.198752 4.602954 2.175284 4.927932 6.357937 1.078768 6.764357 7.452343 6.643448 2.258857 3.280825 8.329713 6.851544 6.647241 4.861242 2.546849 4.017040 3.867779 2.811595 4.596894 4.896565 5.542937 5.073864 4.514628 6.897803 6.923633 0.000000 4.130795 6.975867 4.590989 8.238798 6.552946 6.442551 5.487392 5.669848 6.687705 7.562816 4.607462 7.080441 7.821525 7.200903 3.474000 2.141078 7.407986 1.097553 7.306857 5.262044 7.302028 7.032707 6.776727 2.112449 3.155214 5.277303 7.212862 6.286837 8.234873 8.234473 8.408111 8.573365 7.584478 4.276125 3.728880 2.567380 2.348343 7.829847 0.000000 3.325179 6.090520 3.055151 7.721927 5.725407 6.178236 5.807817 4.650633 5.439603 6.568294 3.409030 6.532751 6.733336 6.090265 2.755562 2.176617 6.069541 1.094959 7.194381 5.264672 6.042671 6.049196 6.966066 2.146981 2.668063 4.494412 5.823044 4.955201 7.390587 7.104765 7.384930 7.379407 6.681174 3.770875 2.578307 3.075616 2.589639 6.353131 1.760063 0.000000 5.888908 6.776682 6.830025 2.778575 3.956570 2.157245 3.320309 4.501041 5.071521 5.027437 5.806947 2.766438 4.320533 6.342375 7.248443 7.536526 7.460054 7.567988 1.076802 3.245693 8.476151 8.067176 2.240350 6.359460 6.130512 3.962235 5.877565 5.698829 4.941145 5.248846 3.957074 5.182912 3.678903 7.555284 7.944976 7.051874 8.593723 7.687936 8.315703 8.096320 0.000000 2.347492 4.467061 4.132298 3.883011 2.934947 2.149582 2.138795 2.958499 4.441183 4.218935 3.045954 2.848481 5.050623 4.596910 3.328464 3.377580 5.556514 3.753601 3.248389 1.077303 5.997880 5.380238 3.206681 3.027461 3.595576 2.488016 5.111531 4.784600 4.529536 5.037604 5.140841 6.106319 4.777141 3.681656 4.235180 2.845709 4.398509 6.132052 4.513097 4.467916 4.222137 0.000000 4.693082 3.276516 4.353460 7.334250 5.542946 7.696573 8.961641 5.494610 5.775828 4.742811 4.583259 6.782677 7.067679 3.290111 4.515117 5.958809 2.259325 6.746117 9.050859 7.705042 1.079069 2.178944 9.713277 7.384669 7.596526 6.461552 5.016896 6.101094 5.319251 5.044662 7.073891 7.504275 7.864232 4.272677 3.926053 6.606917 6.098575 2.746042 7.649238 6.316649 9.495329 6.889229 0.000000 4.030398 2.079108 5.038823 6.402915 5.088691 6.767867 7.818576 5.515718 6.417483 4.491119 4.666699 5.974357 7.572478 3.200806 3.741912 5.056224 3.304007 6.323309 8.128955 6.608500 2.242103 1.078143 8.665725 6.959097 7.563656 6.293640 5.987253 6.945476 4.645915 5.285986 7.378890 8.319348 8.152921 2.907614 3.803031 5.311990 5.145687 4.335583 7.127906 6.334959 8.679935 5.730170 2.743336 0.000000 6.392014 8.140503 7.531608 5.010927 5.581300 3.247001 2.158279 5.694927 6.548050 6.945509 6.576955 4.588151 6.152990 7.969896 7.450570 7.168615 9.037920 6.968857 2.198304 3.176444 9.824341 9.289339 1.079100 5.638652 5.617843 4.775181 7.526663 6.824876 6.993417 7.383649 6.173224 7.023221 5.270370 7.867914 8.270767 6.497653 8.159237 9.365675 7.393304 7.722727 2.761503 4.193730 10.781332 9.720374 0.000000 3.436003 6.369754 4.391297 6.265590 4.985503 4.192352 2.985734 4.269162 5.434823 6.294893 3.866693 5.134490 6.202045 6.430055 3.714863 2.833923 7.017404 2.201823 4.854297 2.964493 7.314570 6.919783 4.232760 1.089160 2.087737 3.524560 6.223107 5.239912 6.846899 6.954021 6.687281 7.080134 5.738941 4.484418 4.376304 2.544202 3.744457 7.430099 2.557723 3.093688 5.881972 2.559453 7.970085 7.200739 4.848093 0.000000 4.216605 7.030083 4.069996 6.276191 4.872910 4.264781 3.680800 3.733830 4.271086 6.211090 3.826727 5.117222 4.795088 6.598752 4.926762 4.557727 7.016043 3.509821 4.673598 3.643713 7.685627 7.659680 4.317984 2.111217 1.085725 2.823086 5.229654 3.770652 6.953517 6.508957 5.562374 5.444707 4.179166 5.884133 5.225026 4.650400 5.521845 7.083136 4.060876 3.749916 5.454388 3.681525 8.317416 8.233545 4.840970 2.421347 0.000000 3.890563 6.706156 2.984057 7.056120 5.170646 5.356299 5.132930 3.794674 4.135278 6.238330 3.289424 5.844913 5.118333 6.246650 4.252455 4.024748 6.319366 2.800050 6.086800 4.748336 6.833269 7.029374 5.929310 2.115885 1.086474 3.326529 4.825552 3.378437 7.147129 6.492910 5.984635 5.622768 4.855064 5.327878 4.178957 4.547965 4.824871 6.301603 3.462342 2.490011 6.841038 4.399947 7.267199 7.613880 6.581380 3.069932 1.851695 0.000000 C18H23N3O4 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734846 0.2204142 0.1636125 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148665737 -1165.29148666 1 1.160433289276e+03 -7.543966306589e+03 2.804590492391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. PT1571.400S Wed Jan 12 16:02:58 2022 GINC-CIBELES2-318 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2914867 RMSD=1.405e-09 Dipole=-1.6022129,-0.9617869,0.6604333 Quadrupole=-2.497973,3.59821,-1.100237,4.3003139,3.4890815,16.6021269 PG=C01 [X(C18H23N3O4)] 0 -0.1949111052 -1.348945162 -0.4080821772 0 -2.6064404023 -0.061618663 -1.77459802 0 -0.983960072 -1.6875797031 1.6796650602 0 0.2221593617 3.2808717729 -1.1694892754 0 -0.4275189254 1.3865320666 -0.0577715605 0 1.8583624952 1.8215411066 -0.5273559266 0 3.7167990765 0.6405147481 -0.8050243316 0 -0.1289140064 0.497370659 1.0843681167 0 -0.704233796 1.0197002121 2.4089047061 0 -1.8516487535 1.7284212524 -0.3024697377 0 -0.5181538961 -0.9642098559 0.8266157386 0 0.4878572676 2.2284156303 -0.6053994142 0 -0.2102882147 2.4266780198 2.7426161931 0 -2.7059672701 0.5382310953 -0.5423070173 0 -0.4310512399 -2.7335943182 -0.8115348009 0 0.8698169104 -3.5136711523 -0.903158404 0 -3.6196553601 -0.1254152748 0.2158951488 0 1.6183876108 -3.7213899381 0.4283606283 0 2.9165571522 2.70214142 -0.3428409702 0 2.4081119087 0.591610177 -0.8184590131 0 -4.1135112174 -1.207993262 -0.585485026 0 -3.4656540923 -1.1235795949 -1.7762058672 0 4.0449989041 1.9531650553 -0.4989141792 0 2.4163462107 -2.5303721586 0.8815808713 0 2.3605348465 -1.9663559703 2.0871601715 0 0.9553359457 0.4620147257 1.1956953629 0 -1.7961725595 0.9836119146 2.3867902436 0 -0.3902871573 0.3197282504 3.1860480666 0 -1.8791745098 2.3800334762 -1.1733188439 0 -2.2502982232 2.2920387467 0.5429118258 0 -0.5396408696 3.1637630078 2.0047660191 0 -0.5917670403 2.7421539 3.7172559795 0 0.8832413253 2.460901032 2.7838832127 0 -0.9042465021 -2.6548045637 -1.7902171455 0 -1.1297907622 -3.1909515807 -0.1117826282 0 1.5316731146 -3.0359472996 -1.6340265204 0 0.601162613 -4.4913454037 -1.3186352722 0 -3.8935051385 0.1167890385 1.2308260096 0 2.3189184062 -4.5534283296 0.2814197538 0 0.9176900673 -4.0322162952 1.2102462509 0 2.7513244341 3.7415496485 -0.1151739959 0 1.7934045947 -0.2673172364 -1.0304983433 0 -4.8485809156 -1.9475309653 -0.3077322569 0 -3.5016567007 -1.7024602112 -2.685047756 0 5.071613588 2.2734242718 -0.409733971 0 3.1067517053 -2.1239627794 0.1437182397 0 2.9911771899 -1.1208519577 2.344475283 0 1.6828574833 -2.3273218345 2.8558489738 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF25/op #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 pefurazoate CONF25 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 45 46 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 1 5.6000000 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 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 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 713 A 688 A 688 1084 713 92 92 2413.7135843723 48 48 48 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 -0.0642784933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.056149 0.000000 2.257423 4.148268 0.000000 4.710509 4.420337 5.853026 0.000000 2.767609 3.129270 3.574699 2.290529 0.000000 3.779172 5.003636 5.026298 2.284544 2.373815 0.000000 4.406471 6.435559 5.804381 4.395091 4.276716 2.219394 0.000000 2.375004 3.824172 2.420638 3.598750 1.477923 2.881033 4.287167 0.000000 3.715549 4.721158 2.817694 4.333129 2.509109 3.978879 5.478928 1.535649 0.000000 3.496587 2.437440 4.043613 2.731759 1.484894 3.717987 5.695938 2.531130 3.028266 0.000000 1.333036 3.455709 1.211583 4.749023 2.513234 3.904034 4.813753 1.534328 2.544438 3.209876 0.000000 3.647275 4.023178 4.766842 1.223297 1.358888 1.431755 3.603796 2.496445 3.459495 2.411441 3.640822 0.000000 4.917567 5.686685 4.319207 4.027558 2.995207 3.916404 5.585530 2.545316 1.528048 3.529047 3.906912 3.425773 0.000000 3.144019 1.374142 3.585624 4.060709 2.479055 4.741330 6.428951 3.047777 3.598389 1.484565 2.986270 3.614031 4.537110 0.000000 1.461434 3.577606 2.757885 6.060414 4.188510 5.106019 5.346898 3.758307 4.953088 4.710290 2.412850 5.050587 6.269700 3.994067 0.000000 2.462678 4.975986 3.666344 6.830535 5.139042 5.439020 5.037082 4.586522 5.830854 5.936896 3.379103 5.762475 7.053088 5.416120 1.519596 0.000000 3.689884 2.234443 3.395566 5.318047 3.542684 5.861036 7.446643 3.650669 3.823645 2.613668 3.270454 4.804863 4.951897 1.360192 4.245634 5.734799 0.000000 3.100997 6.008005 3.531906 7.316710 5.523851 5.629837 4.995076 4.613171 5.638711 6.501977 3.510763 6.143854 6.818986 6.147082 2.591000 1.541573 6.357143 0.000000 5.108502 6.339700 6.210815 2.877161 3.604849 1.388985 2.259271 4.021546 4.849004 4.866780 5.158197 2.488360 4.401487 6.027858 6.401045 6.568061 7.143482 6.598617 0.000000 3.272597 5.146518 4.789727 3.483352 3.041603 1.378294 1.309670 3.172717 4.503980 4.438935 3.699984 2.532174 4.785891 5.121808 4.372400 4.384844 6.157759 4.558530 2.222402 0.000000 3.925145 2.235940 3.892942 6.268095 4.538346 6.696621 8.048536 4.644749 5.054915 3.717344 3.870407 5.742987 6.286672 2.243289 3.992376 5.500057 1.434601 6.340324 8.047974 6.769374 0.000000 3.552508 1.366020 4.291846 5.776441 4.299296 6.211160 7.459414 4.684463 5.452911 3.593163 3.935459 5.313842 6.604657 2.204823 3.568130 5.027033 2.233498 6.120148 7.577816 6.193568 1.358183 0.000000 5.374851 7.066001 6.579640 4.102021 4.529801 2.190779 1.387252 4.695495 5.646413 5.904198 5.575883 3.569364 5.370214 6.897787 6.488333 6.334942 7.973605 6.240902 1.363343 2.152984 8.749955 8.216309 0.000000 3.142875 6.195032 3.592954 6.541552 4.930729 4.608210 3.819730 3.960644 4.967268 6.144516 3.326737 5.345675 5.910584 6.138557 3.318978 2.558109 6.531483 1.503552 5.397093 3.554853 6.822024 6.606120 4.965922 0.000000 3.624601 6.573587 3.380742 6.535428 4.859613 4.629907 4.123101 3.643199 4.291021 6.091322 3.298502 5.324745 5.132008 6.233498 4.096833 3.682177 6.530955 2.526369 5.292347 3.871444 7.044957 7.041331 4.988772 1.332160 0.000000 2.678572 4.667235 2.935277 3.752013 2.082834 2.373326 3.414736 1.090524 2.130038 3.424536 2.083629 2.565668 2.758903 4.053591 4.020318 4.496507 4.715467 4.304569 3.351365 2.486799 5.626255 5.558009 3.826388 3.344787 2.943854 0.000000 3.976955 4.366485 2.880101 4.690223 2.830449 4.748684 6.379518 2.170826 1.092759 2.791046 2.803834 3.964786 2.173495 3.099307 5.090232 6.177120 3.044309 6.134469 5.710871 5.301254 4.359772 4.955599 6.586851 5.688502 5.105909 3.043283 0.000000 3.967419 5.446537 2.578938 5.302279 3.414941 4.593608 5.735828 2.125307 1.092005 4.036056 2.689195 4.334663 2.160618 4.394400 5.030418 5.744948 4.410077 5.288691 5.391120 4.892958 5.515505 6.013733 5.993232 4.616366 3.741759 2.406751 1.748161 0.000000 4.162645 2.617655 5.048406 2.286291 2.082977 3.833845 5.871668 3.421254 4.007907 1.087996 4.127479 2.438926 4.256983 2.115183 5.327020 6.508894 3.352083 7.212883 4.877755 4.658885 4.267522 3.893032 5.977698 6.840043 6.891804 4.162388 3.825083 5.046357 0.000000 4.287863 3.322257 4.328185 3.165937 2.122095 4.271760 6.336459 2.830950 2.736986 1.091447 3.699185 2.969876 3.003076 2.112149 5.513726 6.747778 2.797528 7.151306 5.258245 5.142526 4.122507 4.303701 6.389914 6.719220 6.463622 3.748494 2.306100 3.786267 1.758102 0.000000 5.128861 5.381295 4.882483 3.266489 2.724919 3.736793 5.690253 2.850522 2.188018 3.017434 4.292861 2.956956 1.093705 4.251349 6.536220 7.418270 4.848221 7.385626 4.203529 4.824502 6.212423 6.421729 5.362172 6.513262 5.893719 3.192020 2.545167 3.083224 3.536779 2.413145 0.000000 5.823487 6.486949 4.891639 4.983269 4.014414 4.986722 6.590269 3.490757 2.165936 4.332799 4.700888 4.484960 1.093149 5.241278 7.107714 7.913268 5.445235 7.581492 5.366035 5.847805 6.820552 7.306247 6.316502 6.699950 5.791663 3.735081 2.512609 2.488156 5.070135 3.609680 1.764396 0.000000 5.085861 6.270625 4.681413 4.091276 3.308680 3.510548 4.921698 2.787160 2.176636 4.188284 4.186429 3.420178 1.094843 5.257625 6.452688 7.020682 5.793071 6.656549 3.737509 4.335476 7.055563 7.249538 4.585986 5.557155 4.718943 2.554033 3.085340 2.523536 4.826689 3.856104 1.767946 1.768032 0.000000 2.029464 3.101987 3.603049 6.073413 4.422786 5.409667 5.760538 4.335965 5.583423 4.724789 3.139266 5.214172 6.844678 3.872848 1.089927 2.161441 4.218500 3.524681 6.737233 4.738696 3.720756 2.984234 6.884466 4.263839 5.115351 4.699817 5.610793 5.820242 5.165331 5.632637 6.956333 7.717322 7.091400 0.000000 2.086811 3.839033 2.343220 6.695596 4.631356 5.850371 6.216925 4.004529 4.925906 4.975708 2.492603 5.677146 6.367954 4.071423 1.089525 2.174593 3.962867 2.850545 7.152263 5.227229 3.613738 3.535617 7.306864 3.741420 4.303180 4.404704 4.910592 4.873133 5.720517 5.634478 6.723872 7.081860 6.661878 1.776363 0.000000 2.707399 5.098076 4.373449 6.467830 5.087370 4.992659 4.356420 4.757263 6.147589 5.993256 3.814269 5.464535 7.213162 5.650150 2.149464 1.095647 6.199161 2.175038 6.042411 3.820009 6.025692 5.352630 5.700573 2.714136 3.959579 4.535993 6.587745 6.179612 6.417085 6.886930 7.481147 8.156695 7.081930 2.470500 3.069958 0.000000 3.367123 5.488087 4.400400 7.782882 6.098968 6.485307 6.025527 5.585224 6.780136 6.762719 4.277342 6.758456 8.062956 6.069303 2.100549 1.095739 6.263500 2.163232 7.619677 5.417719 5.791896 5.300020 7.352800 3.461395 4.590251 5.566244 7.032251 6.664951 7.306780 7.590157 8.423011 8.894200 8.077373 2.421059 2.478652 1.755991 0.000000 4.302789 3.274284 3.452920 5.719408 3.909705 6.251509 7.895296 3.786613 3.517751 3.019525 3.567203 5.198752 4.602954 2.175284 4.927932 6.357937 1.078768 6.764357 7.452343 6.643448 2.258857 3.280825 8.329713 6.851544 6.647241 4.861242 2.546849 4.017040 3.867779 2.811595 4.596894 4.896565 5.542937 5.073864 4.514628 6.897803 6.923633 0.000000 4.130795 6.975867 4.590989 8.238798 6.552946 6.442551 5.487392 5.669848 6.687705 7.562816 4.607462 7.080441 7.821525 7.200903 3.474000 2.141078 7.407986 1.097553 7.306857 5.262044 7.302028 7.032707 6.776727 2.112449 3.155214 5.277303 7.212862 6.286837 8.234873 8.234473 8.408111 8.573365 7.584478 4.276125 3.728880 2.567380 2.348343 7.829847 0.000000 3.325179 6.090520 3.055151 7.721927 5.725407 6.178236 5.807817 4.650633 5.439603 6.568294 3.409030 6.532751 6.733336 6.090265 2.755562 2.176617 6.069541 1.094959 7.194381 5.264672 6.042671 6.049196 6.966066 2.146981 2.668063 4.494412 5.823044 4.955201 7.390587 7.104765 7.384930 7.379407 6.681174 3.770875 2.578307 3.075616 2.589639 6.353131 1.760063 0.000000 5.888908 6.776682 6.830025 2.778575 3.956570 2.157245 3.320309 4.501041 5.071521 5.027437 5.806947 2.766438 4.320533 6.342375 7.248443 7.536526 7.460054 7.567988 1.076802 3.245693 8.476151 8.067176 2.240350 6.359460 6.130512 3.962235 5.877565 5.698829 4.941145 5.248846 3.957074 5.182912 3.678903 7.555284 7.944976 7.051874 8.593723 7.687936 8.315703 8.096320 0.000000 2.347492 4.467061 4.132298 3.883011 2.934947 2.149582 2.138795 2.958499 4.441183 4.218935 3.045954 2.848481 5.050623 4.596910 3.328464 3.377580 5.556514 3.753601 3.248389 1.077303 5.997880 5.380238 3.206681 3.027461 3.595576 2.488016 5.111531 4.784600 4.529536 5.037604 5.140841 6.106319 4.777141 3.681656 4.235180 2.845709 4.398509 6.132052 4.513097 4.467916 4.222137 0.000000 4.693082 3.276516 4.353460 7.334250 5.542946 7.696573 8.961641 5.494610 5.775828 4.742811 4.583259 6.782677 7.067679 3.290111 4.515117 5.958809 2.259325 6.746117 9.050859 7.705042 1.079069 2.178944 9.713277 7.384669 7.596526 6.461552 5.016896 6.101094 5.319251 5.044662 7.073891 7.504275 7.864232 4.272677 3.926053 6.606917 6.098575 2.746042 7.649238 6.316649 9.495329 6.889229 0.000000 4.030398 2.079108 5.038823 6.402915 5.088691 6.767867 7.818576 5.515718 6.417483 4.491119 4.666699 5.974357 7.572478 3.200806 3.741912 5.056224 3.304007 6.323309 8.128955 6.608500 2.242103 1.078143 8.665725 6.959097 7.563656 6.293640 5.987253 6.945476 4.645915 5.285986 7.378890 8.319348 8.152921 2.907614 3.803031 5.311990 5.145687 4.335583 7.127906 6.334959 8.679935 5.730170 2.743336 0.000000 6.392014 8.140503 7.531608 5.010927 5.581300 3.247001 2.158279 5.694927 6.548050 6.945509 6.576955 4.588151 6.152990 7.969896 7.450570 7.168615 9.037920 6.968857 2.198304 3.176444 9.824341 9.289339 1.079100 5.638652 5.617843 4.775181 7.526663 6.824876 6.993417 7.383649 6.173224 7.023221 5.270370 7.867914 8.270767 6.497653 8.159237 9.365675 7.393304 7.722727 2.761503 4.193730 10.781332 9.720374 0.000000 3.436003 6.369754 4.391297 6.265590 4.985503 4.192352 2.985734 4.269162 5.434823 6.294893 3.866693 5.134490 6.202045 6.430055 3.714863 2.833923 7.017404 2.201823 4.854297 2.964493 7.314570 6.919783 4.232760 1.089160 2.087737 3.524560 6.223107 5.239912 6.846899 6.954021 6.687281 7.080134 5.738941 4.484418 4.376304 2.544202 3.744457 7.430099 2.557723 3.093688 5.881972 2.559453 7.970085 7.200739 4.848093 0.000000 4.216605 7.030083 4.069996 6.276191 4.872910 4.264781 3.680800 3.733830 4.271086 6.211090 3.826727 5.117222 4.795088 6.598752 4.926762 4.557727 7.016043 3.509821 4.673598 3.643713 7.685627 7.659680 4.317984 2.111217 1.085725 2.823086 5.229654 3.770652 6.953517 6.508957 5.562374 5.444707 4.179166 5.884133 5.225026 4.650400 5.521845 7.083136 4.060876 3.749916 5.454388 3.681525 8.317416 8.233545 4.840970 2.421347 0.000000 3.890563 6.706156 2.984057 7.056120 5.170646 5.356299 5.132930 3.794674 4.135278 6.238330 3.289424 5.844913 5.118333 6.246650 4.252455 4.024748 6.319366 2.800050 6.086800 4.748336 6.833269 7.029374 5.929310 2.115885 1.086474 3.326529 4.825552 3.378437 7.147129 6.492910 5.984635 5.622768 4.855064 5.327878 4.178957 4.547965 4.824871 6.301603 3.462342 2.490011 6.841038 4.399947 7.267199 7.613880 6.581380 3.069932 1.851695 0.000000 C18H23N3O4 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734846 0.2204142 0.1636125 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= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29148665737 -1165.29148666 1 1.160433289276e+03 -7.543966306589e+03 2.804590492391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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 4.9902 248.45 0.0551 0.000 92 93 0.69319 -1165.10809906 2 Singlet-A 5.1564 240.45 0.0921 0.000 91 93 -0.26359 92 94 0.63358 3 Singlet-A 5.1694 239.84 0.0566 0.000 91 93 0.62763 91 94 -0.10429 92 94 0.26174 4 Singlet-A 5.4773 226.36 0.0066 0.000 89 94 0.15522 90 93 0.12410 91 93 0.11586 91 94 0.64532 5 Singlet-A 5.5175 224.71 0.0035 0.000 85 94 -0.20046 89 93 0.29951 89 94 0.52258 89 96 0.10793 89 97 -0.12545 91 94 -0.15195 6 Singlet-A 5.5502 223.39 0.0013 0.000 88 93 -0.28740 89 93 0.18981 89 94 -0.10172 90 93 0.57128 91 94 -0.10832 7 Singlet-A 5.6015 221.34 0.0156 0.000 83 93 -0.10990 88 93 0.38849 88 94 -0.11509 89 93 -0.29875 89 94 0.20278 90 93 0.38024 91 94 -0.10288 8 Singlet-A 5.6919 217.82 0.0038 0.000 90 94 0.67708 90 96 0.10652 9 Singlet-A 5.8220 212.96 0.1633 0.000 88 93 0.31059 89 93 0.34338 89 94 -0.11892 92 95 -0.10786 92 96 0.42141 92 97 0.11725 92 99 0.14961 10 Singlet-A 5.8702 211.21 0.0548 0.000 88 93 -0.25054 89 93 -0.33992 89 94 0.11166 92 96 0.34512 92 97 0.33649 92 99 0.19796 PT73416.900S Wed Jan 12 16:46:48 2022 GINC-CIBELES2-318 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2914867 RMSD=1.342e-09 PG=C01 [X(C18H23N3O4)] 0 -0.1949111052 -1.348945162 -0.4080821772 0 -2.6064404023 -0.061618663 -1.77459802 0 -0.983960072 -1.6875797031 1.6796650602 0 0.2221593617 3.2808717729 -1.1694892754 0 -0.4275189254 1.3865320666 -0.0577715605 0 1.8583624952 1.8215411066 -0.5273559266 0 3.7167990765 0.6405147481 -0.8050243316 0 -0.1289140064 0.497370659 1.0843681167 0 -0.704233796 1.0197002121 2.4089047061 0 -1.8516487535 1.7284212524 -0.3024697377 0 -0.5181538961 -0.9642098559 0.8266157386 0 0.4878572676 2.2284156303 -0.6053994142 0 -0.2102882147 2.4266780198 2.7426161931 0 -2.7059672701 0.5382310953 -0.5423070173 0 -0.4310512399 -2.7335943182 -0.8115348009 0 0.8698169104 -3.5136711523 -0.903158404 0 -3.6196553601 -0.1254152748 0.2158951488 0 1.6183876108 -3.7213899381 0.4283606283 0 2.9165571522 2.70214142 -0.3428409702 0 2.4081119087 0.591610177 -0.8184590131 0 -4.1135112174 -1.207993262 -0.585485026 0 -3.4656540923 -1.1235795949 -1.7762058672 0 4.0449989041 1.9531650553 -0.4989141792 0 2.4163462107 -2.5303721586 0.8815808713 0 2.3605348465 -1.9663559703 2.0871601715 0 0.9553359457 0.4620147257 1.1956953629 0 -1.7961725595 0.9836119146 2.3867902436 0 -0.3902871573 0.3197282504 3.1860480666 0 -1.8791745098 2.3800334762 -1.1733188439 0 -2.2502982232 2.2920387467 0.5429118258 0 -0.5396408696 3.1637630078 2.0047660191 0 -0.5917670403 2.7421539 3.7172559795 0 0.8832413253 2.460901032 2.7838832127 0 -0.9042465021 -2.6548045637 -1.7902171455 0 -1.1297907622 -3.1909515807 -0.1117826282 0 1.5316731146 -3.0359472996 -1.6340265204 0 0.601162613 -4.4913454037 -1.3186352722 0 -3.8935051385 0.1167890385 1.2308260096 0 2.3189184062 -4.5534283296 0.2814197538 0 0.9176900673 -4.0322162952 1.2102462509 0 2.7513244341 3.7415496485 -0.1151739959 0 1.7934045947 -0.2673172364 -1.0304983433 0 -4.8485809156 -1.9475309653 -0.3077322569 0 -3.5016567007 -1.7024602112 -2.685047756 0 5.071613588 2.2734242718 -0.409733971 0 3.1067517053 -2.1239627794 0.1437182397 0 2.9911771899 -1.1208519577 2.344475283 0 1.6828574833 -2.3273218345 2.8558489738 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF25/op #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 pefurazoate CONF25 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 45 46 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 1 5.6000000 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 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 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 1332 A 1182 A 1182 1703 1332 92 92 2413.7135843723 48 48 48 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 -0.0642784933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.056149 0.000000 2.257423 4.148268 0.000000 4.710509 4.420337 5.853026 0.000000 2.767609 3.129270 3.574699 2.290529 0.000000 3.779172 5.003636 5.026298 2.284544 2.373815 0.000000 4.406471 6.435559 5.804381 4.395091 4.276716 2.219394 0.000000 2.375004 3.824172 2.420638 3.598750 1.477923 2.881033 4.287167 0.000000 3.715549 4.721158 2.817694 4.333129 2.509109 3.978879 5.478928 1.535649 0.000000 3.496587 2.437440 4.043613 2.731759 1.484894 3.717987 5.695938 2.531130 3.028266 0.000000 1.333036 3.455709 1.211583 4.749023 2.513234 3.904034 4.813753 1.534328 2.544438 3.209876 0.000000 3.647275 4.023178 4.766842 1.223297 1.358888 1.431755 3.603796 2.496445 3.459495 2.411441 3.640822 0.000000 4.917567 5.686685 4.319207 4.027558 2.995207 3.916404 5.585530 2.545316 1.528048 3.529047 3.906912 3.425773 0.000000 3.144019 1.374142 3.585624 4.060709 2.479055 4.741330 6.428951 3.047777 3.598389 1.484565 2.986270 3.614031 4.537110 0.000000 1.461434 3.577606 2.757885 6.060414 4.188510 5.106019 5.346898 3.758307 4.953088 4.710290 2.412850 5.050587 6.269700 3.994067 0.000000 2.462678 4.975986 3.666344 6.830535 5.139042 5.439020 5.037082 4.586522 5.830854 5.936896 3.379103 5.762475 7.053088 5.416120 1.519596 0.000000 3.689884 2.234443 3.395566 5.318047 3.542684 5.861036 7.446643 3.650669 3.823645 2.613668 3.270454 4.804863 4.951897 1.360192 4.245634 5.734799 0.000000 3.100997 6.008005 3.531906 7.316710 5.523851 5.629837 4.995076 4.613171 5.638711 6.501977 3.510763 6.143854 6.818986 6.147082 2.591000 1.541573 6.357143 0.000000 5.108502 6.339700 6.210815 2.877161 3.604849 1.388985 2.259271 4.021546 4.849004 4.866780 5.158197 2.488360 4.401487 6.027858 6.401045 6.568061 7.143482 6.598617 0.000000 3.272597 5.146518 4.789727 3.483352 3.041603 1.378294 1.309670 3.172717 4.503980 4.438935 3.699984 2.532174 4.785891 5.121808 4.372400 4.384844 6.157759 4.558530 2.222402 0.000000 3.925145 2.235940 3.892942 6.268095 4.538346 6.696621 8.048536 4.644749 5.054915 3.717344 3.870407 5.742987 6.286672 2.243289 3.992376 5.500057 1.434601 6.340324 8.047974 6.769374 0.000000 3.552508 1.366020 4.291846 5.776441 4.299296 6.211160 7.459414 4.684463 5.452911 3.593163 3.935459 5.313842 6.604657 2.204823 3.568130 5.027033 2.233498 6.120148 7.577816 6.193568 1.358183 0.000000 5.374851 7.066001 6.579640 4.102021 4.529801 2.190779 1.387252 4.695495 5.646413 5.904198 5.575883 3.569364 5.370214 6.897787 6.488333 6.334942 7.973605 6.240902 1.363343 2.152984 8.749955 8.216309 0.000000 3.142875 6.195032 3.592954 6.541552 4.930729 4.608210 3.819730 3.960644 4.967268 6.144516 3.326737 5.345675 5.910584 6.138557 3.318978 2.558109 6.531483 1.503552 5.397093 3.554853 6.822024 6.606120 4.965922 0.000000 3.624601 6.573587 3.380742 6.535428 4.859613 4.629907 4.123101 3.643199 4.291021 6.091322 3.298502 5.324745 5.132008 6.233498 4.096833 3.682177 6.530955 2.526369 5.292347 3.871444 7.044957 7.041331 4.988772 1.332160 0.000000 2.678572 4.667235 2.935277 3.752013 2.082834 2.373326 3.414736 1.090524 2.130038 3.424536 2.083629 2.565668 2.758903 4.053591 4.020318 4.496507 4.715467 4.304569 3.351365 2.486799 5.626255 5.558009 3.826388 3.344787 2.943854 0.000000 3.976955 4.366485 2.880101 4.690223 2.830449 4.748684 6.379518 2.170826 1.092759 2.791046 2.803834 3.964786 2.173495 3.099307 5.090232 6.177120 3.044309 6.134469 5.710871 5.301254 4.359772 4.955599 6.586851 5.688502 5.105909 3.043283 0.000000 3.967419 5.446537 2.578938 5.302279 3.414941 4.593608 5.735828 2.125307 1.092005 4.036056 2.689195 4.334663 2.160618 4.394400 5.030418 5.744948 4.410077 5.288691 5.391120 4.892958 5.515505 6.013733 5.993232 4.616366 3.741759 2.406751 1.748161 0.000000 4.162645 2.617655 5.048406 2.286291 2.082977 3.833845 5.871668 3.421254 4.007907 1.087996 4.127479 2.438926 4.256983 2.115183 5.327020 6.508894 3.352083 7.212883 4.877755 4.658885 4.267522 3.893032 5.977698 6.840043 6.891804 4.162388 3.825083 5.046357 0.000000 4.287863 3.322257 4.328185 3.165937 2.122095 4.271760 6.336459 2.830950 2.736986 1.091447 3.699185 2.969876 3.003076 2.112149 5.513726 6.747778 2.797528 7.151306 5.258245 5.142526 4.122507 4.303701 6.389914 6.719220 6.463622 3.748494 2.306100 3.786267 1.758102 0.000000 5.128861 5.381295 4.882483 3.266489 2.724919 3.736793 5.690253 2.850522 2.188018 3.017434 4.292861 2.956956 1.093705 4.251349 6.536220 7.418270 4.848221 7.385626 4.203529 4.824502 6.212423 6.421729 5.362172 6.513262 5.893719 3.192020 2.545167 3.083224 3.536779 2.413145 0.000000 5.823487 6.486949 4.891639 4.983269 4.014414 4.986722 6.590269 3.490757 2.165936 4.332799 4.700888 4.484960 1.093149 5.241278 7.107714 7.913268 5.445235 7.581492 5.366035 5.847805 6.820552 7.306247 6.316502 6.699950 5.791663 3.735081 2.512609 2.488156 5.070135 3.609680 1.764396 0.000000 5.085861 6.270625 4.681413 4.091276 3.308680 3.510548 4.921698 2.787160 2.176636 4.188284 4.186429 3.420178 1.094843 5.257625 6.452688 7.020682 5.793071 6.656549 3.737509 4.335476 7.055563 7.249538 4.585986 5.557155 4.718943 2.554033 3.085340 2.523536 4.826689 3.856104 1.767946 1.768032 0.000000 2.029464 3.101987 3.603049 6.073413 4.422786 5.409667 5.760538 4.335965 5.583423 4.724789 3.139266 5.214172 6.844678 3.872848 1.089927 2.161441 4.218500 3.524681 6.737233 4.738696 3.720756 2.984234 6.884466 4.263839 5.115351 4.699817 5.610793 5.820242 5.165331 5.632637 6.956333 7.717322 7.091400 0.000000 2.086811 3.839033 2.343220 6.695596 4.631356 5.850371 6.216925 4.004529 4.925906 4.975708 2.492603 5.677146 6.367954 4.071423 1.089525 2.174593 3.962867 2.850545 7.152263 5.227229 3.613738 3.535617 7.306864 3.741420 4.303180 4.404704 4.910592 4.873133 5.720517 5.634478 6.723872 7.081860 6.661878 1.776363 0.000000 2.707399 5.098076 4.373449 6.467830 5.087370 4.992659 4.356420 4.757263 6.147589 5.993256 3.814269 5.464535 7.213162 5.650150 2.149464 1.095647 6.199161 2.175038 6.042411 3.820009 6.025692 5.352630 5.700573 2.714136 3.959579 4.535993 6.587745 6.179612 6.417085 6.886930 7.481147 8.156695 7.081930 2.470500 3.069958 0.000000 3.367123 5.488087 4.400400 7.782882 6.098968 6.485307 6.025527 5.585224 6.780136 6.762719 4.277342 6.758456 8.062956 6.069303 2.100549 1.095739 6.263500 2.163232 7.619677 5.417719 5.791896 5.300020 7.352800 3.461395 4.590251 5.566244 7.032251 6.664951 7.306780 7.590157 8.423011 8.894200 8.077373 2.421059 2.478652 1.755991 0.000000 4.302789 3.274284 3.452920 5.719408 3.909705 6.251509 7.895296 3.786613 3.517751 3.019525 3.567203 5.198752 4.602954 2.175284 4.927932 6.357937 1.078768 6.764357 7.452343 6.643448 2.258857 3.280825 8.329713 6.851544 6.647241 4.861242 2.546849 4.017040 3.867779 2.811595 4.596894 4.896565 5.542937 5.073864 4.514628 6.897803 6.923633 0.000000 4.130795 6.975867 4.590989 8.238798 6.552946 6.442551 5.487392 5.669848 6.687705 7.562816 4.607462 7.080441 7.821525 7.200903 3.474000 2.141078 7.407986 1.097553 7.306857 5.262044 7.302028 7.032707 6.776727 2.112449 3.155214 5.277303 7.212862 6.286837 8.234873 8.234473 8.408111 8.573365 7.584478 4.276125 3.728880 2.567380 2.348343 7.829847 0.000000 3.325179 6.090520 3.055151 7.721927 5.725407 6.178236 5.807817 4.650633 5.439603 6.568294 3.409030 6.532751 6.733336 6.090265 2.755562 2.176617 6.069541 1.094959 7.194381 5.264672 6.042671 6.049196 6.966066 2.146981 2.668063 4.494412 5.823044 4.955201 7.390587 7.104765 7.384930 7.379407 6.681174 3.770875 2.578307 3.075616 2.589639 6.353131 1.760063 0.000000 5.888908 6.776682 6.830025 2.778575 3.956570 2.157245 3.320309 4.501041 5.071521 5.027437 5.806947 2.766438 4.320533 6.342375 7.248443 7.536526 7.460054 7.567988 1.076802 3.245693 8.476151 8.067176 2.240350 6.359460 6.130512 3.962235 5.877565 5.698829 4.941145 5.248846 3.957074 5.182912 3.678903 7.555284 7.944976 7.051874 8.593723 7.687936 8.315703 8.096320 0.000000 2.347492 4.467061 4.132298 3.883011 2.934947 2.149582 2.138795 2.958499 4.441183 4.218935 3.045954 2.848481 5.050623 4.596910 3.328464 3.377580 5.556514 3.753601 3.248389 1.077303 5.997880 5.380238 3.206681 3.027461 3.595576 2.488016 5.111531 4.784600 4.529536 5.037604 5.140841 6.106319 4.777141 3.681656 4.235180 2.845709 4.398509 6.132052 4.513097 4.467916 4.222137 0.000000 4.693082 3.276516 4.353460 7.334250 5.542946 7.696573 8.961641 5.494610 5.775828 4.742811 4.583259 6.782677 7.067679 3.290111 4.515117 5.958809 2.259325 6.746117 9.050859 7.705042 1.079069 2.178944 9.713277 7.384669 7.596526 6.461552 5.016896 6.101094 5.319251 5.044662 7.073891 7.504275 7.864232 4.272677 3.926053 6.606917 6.098575 2.746042 7.649238 6.316649 9.495329 6.889229 0.000000 4.030398 2.079108 5.038823 6.402915 5.088691 6.767867 7.818576 5.515718 6.417483 4.491119 4.666699 5.974357 7.572478 3.200806 3.741912 5.056224 3.304007 6.323309 8.128955 6.608500 2.242103 1.078143 8.665725 6.959097 7.563656 6.293640 5.987253 6.945476 4.645915 5.285986 7.378890 8.319348 8.152921 2.907614 3.803031 5.311990 5.145687 4.335583 7.127906 6.334959 8.679935 5.730170 2.743336 0.000000 6.392014 8.140503 7.531608 5.010927 5.581300 3.247001 2.158279 5.694927 6.548050 6.945509 6.576955 4.588151 6.152990 7.969896 7.450570 7.168615 9.037920 6.968857 2.198304 3.176444 9.824341 9.289339 1.079100 5.638652 5.617843 4.775181 7.526663 6.824876 6.993417 7.383649 6.173224 7.023221 5.270370 7.867914 8.270767 6.497653 8.159237 9.365675 7.393304 7.722727 2.761503 4.193730 10.781332 9.720374 0.000000 3.436003 6.369754 4.391297 6.265590 4.985503 4.192352 2.985734 4.269162 5.434823 6.294893 3.866693 5.134490 6.202045 6.430055 3.714863 2.833923 7.017404 2.201823 4.854297 2.964493 7.314570 6.919783 4.232760 1.089160 2.087737 3.524560 6.223107 5.239912 6.846899 6.954021 6.687281 7.080134 5.738941 4.484418 4.376304 2.544202 3.744457 7.430099 2.557723 3.093688 5.881972 2.559453 7.970085 7.200739 4.848093 0.000000 4.216605 7.030083 4.069996 6.276191 4.872910 4.264781 3.680800 3.733830 4.271086 6.211090 3.826727 5.117222 4.795088 6.598752 4.926762 4.557727 7.016043 3.509821 4.673598 3.643713 7.685627 7.659680 4.317984 2.111217 1.085725 2.823086 5.229654 3.770652 6.953517 6.508957 5.562374 5.444707 4.179166 5.884133 5.225026 4.650400 5.521845 7.083136 4.060876 3.749916 5.454388 3.681525 8.317416 8.233545 4.840970 2.421347 0.000000 3.890563 6.706156 2.984057 7.056120 5.170646 5.356299 5.132930 3.794674 4.135278 6.238330 3.289424 5.844913 5.118333 6.246650 4.252455 4.024748 6.319366 2.800050 6.086800 4.748336 6.833269 7.029374 5.929310 2.115885 1.086474 3.326529 4.825552 3.378437 7.147129 6.492910 5.984635 5.622768 4.855064 5.327878 4.178957 4.547965 4.824871 6.301603 3.462342 2.490011 6.841038 4.399947 7.267199 7.613880 6.581380 3.069932 1.851695 0.000000 C18H23N3O4 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 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734846 0.2204142 0.1636125 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= 1182 RedAO= T EigKep= 1.71D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.25D-07 NBFU= 1181 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= 1325 1322 1325 1325 1325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29779680589 -1165.37030773867 -0.072510932783 -1165.37032152713 -0.000013788464 -1165.37062117778 -0.000299650650 -1165.37066613302 -0.000044955236 -1165.37067182902 -0.000005696000 -1165.37067220695 -0.000000377929 -1165.37067224305 -0.000000036099 -1165.37067224542 -0.000000002372 -1165.37067224624 -0.000000000817 -1165.37067224588 0.000000000360 -1165.37067225 11 1.160091139153e+03 -7.544054234778e+03 2.804941385114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 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. PT63652.200S Wed Jan 12 17:24:46 2022 GINC-CIBELES2-318 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3706722 RMSD=3.514e-09 Dipole=-1.5626118,-0.9479386,0.6109768 Quadrupole=-2.513669,3.4142099,-0.9005409,4.0141759,3.4807075,16.3412985 PG=C01 [X(C18H23N3O4)] 0 -0.1949111052 -1.348945162 -0.4080821772 0 -2.6064404023 -0.061618663 -1.77459802 0 -0.983960072 -1.6875797031 1.6796650602 0 0.2221593617 3.2808717729 -1.1694892754 0 -0.4275189254 1.3865320666 -0.0577715605 0 1.8583624952 1.8215411066 -0.5273559266 0 3.7167990765 0.6405147481 -0.8050243316 0 -0.1289140064 0.497370659 1.0843681167 0 -0.704233796 1.0197002121 2.4089047061 0 -1.8516487535 1.7284212524 -0.3024697377 0 -0.5181538961 -0.9642098559 0.8266157386 0 0.4878572676 2.2284156303 -0.6053994142 0 -0.2102882147 2.4266780198 2.7426161931 0 -2.7059672701 0.5382310953 -0.5423070173 0 -0.4310512399 -2.7335943182 -0.8115348009 0 0.8698169104 -3.5136711523 -0.903158404 0 -3.6196553601 -0.1254152748 0.2158951488 0 1.6183876108 -3.7213899381 0.4283606283 0 2.9165571522 2.70214142 -0.3428409702 0 2.4081119087 0.591610177 -0.8184590131 0 -4.1135112174 -1.207993262 -0.585485026 0 -3.4656540923 -1.1235795949 -1.7762058672 0 4.0449989041 1.9531650553 -0.4989141792 0 2.4163462107 -2.5303721586 0.8815808713 0 2.3605348465 -1.9663559703 2.0871601715 0 0.9553359457 0.4620147257 1.1956953629 0 -1.7961725595 0.9836119146 2.3867902436 0 -0.3902871573 0.3197282504 3.1860480666 0 -1.8791745098 2.3800334762 -1.1733188439 0 -2.2502982232 2.2920387467 0.5429118258 0 -0.5396408696 3.1637630078 2.0047660191 0 -0.5917670403 2.7421539 3.7172559795 0 0.8832413253 2.460901032 2.7838832127 0 -0.9042465021 -2.6548045637 -1.7902171455 0 -1.1297907622 -3.1909515807 -0.1117826282 0 1.5316731146 -3.0359472996 -1.6340265204 0 0.601162613 -4.4913454037 -1.3186352722 0 -3.8935051385 0.1167890385 1.2308260096 0 2.3189184062 -4.5534283296 0.2814197538 0 0.9176900673 -4.0322162952 1.2102462509 0 2.7513244341 3.7415496485 -0.1151739959 0 1.7934045947 -0.2673172364 -1.0304983433 0 -4.8485809156 -1.9475309653 -0.3077322569 0 -3.5016567007 -1.7024602112 -2.685047756 0 5.071613588 2.2734242718 -0.409733971 0 3.1067517053 -2.1239627794 0.1437182397 0 2.9911771899 -1.1208519577 2.344475283 0 1.6828574833 -2.3273218345 2.8558489738