Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization pefurazoate CONF51 octanol EM64L-G16RevC.01 12-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-3048790/Gau-8080.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048790/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF51/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 CONF51 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 1.3202 1.4345 1.3544 1.3458 1.2031 1.2093 1.4659 1.4639 1.358 1.414 1.3783 1.3628 1.2977 1.3716 1.5224 1.5305 1.0923 1.5202 1.0907 1.0909 1.4905 1.0874 1.0899 1.0914 1.091 1.09 1.3567 1.5131 1.0919 1.0933 1.5302 1.0927 1.0942 1.4258 1.0779 1.4961 1.0937 1.0936 1.3575 1.0767 1.0786 1.3532 1.0779 1.0783 1.0786 1.3275 1.0876 1.0829 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.0007 107.8759 116.5109 121.2727 115.945 128.9148 124.1657 106.8575 105.8014 113.3545 109.8927 108.5419 112.8545 106.6172 105.1047 112.6867 111.6211 106.9828 110.5523 108.9856 105.6711 114.474 108.0506 108.3079 110.1799 109.5411 105.9201 124.6785 110.1181 125.1453 125.1695 119.1136 115.6742 111.4595 112.7833 110.2673 107.6952 107.1972 107.1814 117.1988 109.4474 133.3346 107.3712 109.4756 109.5393 111.2509 111.0376 108.1513 111.683 109.7083 109.647 109.1878 109.5372 106.9601 106.4864 126.1358 127.3755 112.5591 110.1582 107.9408 110.3072 109.098 106.5638 105.2022 122.8899 131.8242 111.5887 122.142 126.2577 105.9535 127.4535 126.5921 110.2339 116.7331 133.0305 110.5404 121.8868 127.5707 125.2625 115.7886 118.9435 121.5708 121.86 116.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7.5511 -175.105 170.0999 49.206 -69.2269 -178.0528 0.5648 -0.437 -179.9336 -51.4749 75.8364 -169.7288 157.4809 -75.2078 39.2271 -62.1731 174.6665 60.3544 90.4287 -32.7318 -147.0439 143.8386 -38.5717 -7.3594 170.2303 137.3331 -40.4118 -39.4173 142.8378 -177.5842 -0.554 -0.3934 176.6369 178.2788 -2.8901 0.9203 179.7514 -1.0319 -179.8044 0.7694 -178.7359 -57.4671 67.6319 -177.2267 176.7867 -58.1142 57.0271 61.8956 -173.0053 -57.8639 49.9952 -132.6761 177.5849 -5.0863 -66.6167 110.7121 -60.1562 61.1316 -179.0905 174.1646 -64.5476 55.2303 58.4389 179.7267 -60.4955 105.5912 -72.6166 -132.4031 49.3891 -16.2646 165.5277 -0.4683 -179.955 177.8412 -1.6455 -174.466 64.3272 -52.8598 -54.6983 -175.9051 66.9079 65.8127 -55.3941 -172.5811 67.9967 -55.5649 -171.5454 -170.495 65.9435 -50.037 -53.673 -177.2346 66.7849 0.1974 -179.4834 179.6757 -0.0051 -116.4087 62.7361 7.07 -173.7852 123.8014 -57.0538 -0.218 179.2521 -176.8712 2.5989 0.1461 179.5309 179.8305 -0.7847 179.708 -0.504 0.588 -179.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2400.7321436061 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= 1.35D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00340 0.00449 0.00479 0.00509 0.00564 0.00805 0.00893 0.00987 0.01146 0.01556 0.01725 0.01764 0.01831 0.01972 0.02099 0.02285 0.02319 0.02426 0.02465 0.02520 0.02580 0.02586 0.02638 0.02968 0.03045 0.03060 0.03114 0.03227 0.03723 0.03833 0.04183 0.04499 0.04924 0.04948 0.05278 0.05406 0.05502 0.05529 0.05580 0.05629 0.05744 0.06042 0.06560 0.07578 0.08151 0.08238 0.08443 0.09468 0.10377 0.11263 0.12110 0.12361 0.12902 0.13465 0.13583 0.15508 0.15881 0.15977 0.15997 0.15997 0.16000 0.16000 0.16004 0.16011 0.16032 0.16090 0.16162 0.19268 0.20381 0.21927 0.21987 0.22169 0.22270 0.22667 0.22918 0.23301 0.23470 0.24055 0.24177 0.24640 0.24680 0.25023 0.25219 0.25961 0.26710 0.29332 0.29754 0.30204 0.30576 0.31643 0.32758 0.32858 0.33684 0.34130 0.34333 0.34381 0.34412 0.34463 0.34516 0.34619 0.34663 0.34707 0.34732 0.34809 0.34867 0.34971 0.35106 0.35162 0.35460 0.35653 0.35882 0.36144 0.36174 0.36196 0.36261 0.36298 0.36820 0.37210 0.37795 0.39604 0.42830 0.44497 0.46834 0.47140 0.47763 0.48708 0.51284 0.52702 0.53573 0.54589 0.54873 0.58754 0.60220 0.63601 0.65941 1.00046 1.02257 -5.48908015e-08 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 2.51861 2.75339 2.59880 2.58027 2.28977 2.30823 2.80329 2.80219 2.57366 2.70189 2.62917 2.59577 2.47556 2.62081 2.88863 2.90951 2.05890 2.88803 2.06377 2.06474 2.82019 2.05500 2.05798 2.06776 2.06650 2.06589 2.57323 2.86552 2.06142 2.06518 2.91130 2.06715 2.06934 2.70922 2.03812 2.84139 2.07058 2.07147 2.57692 2.03438 2.03767 2.56795 2.03875 2.03723 2.03941 2.51703 2.05989 2.05161 2.05460 2.05487 1.87265 2.04861 2.13056 2.01989 2.24964 2.16443 1.86520 1.84563 1.98093 1.92228 1.88069 1.96269 1.88456 1.82357 1.96819 1.92441 1.86076 1.93772 1.91729 1.85017 1.99907 1.86691 1.88745 1.92162 1.90565 1.87920 2.17231 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0.00009 0.00014 -0.00018 -0.00020 -0.00014 -0.00021 -0.00030 0.00012 0.00002 0.00045 0.00053 0.00045 0.00054 0.00004 -0.00005 0.00004 -0.00005 -0.00005 -0.00002 -0.00005 -0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00012 0.00018 0.00017 0.00003 0.00009 0.00008 0.00011 0.00017 0.00016 -0.00013 -0.00026 -0.00006 -0.00019 -0.00019 -0.00032 0.00004 0.00004 0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00003 0.00005 -0.00012 -0.00007 -0.00008 -0.00003 -0.00016 -0.00010 0.00002 0.00003 -0.00003 -0.00002 -0.00011 -0.00012 -0.00010 -0.00019 -0.00021 -0.00019 -0.00014 -0.00016 -0.00013 -0.00019 -0.00023 -0.00023 -0.00019 -0.00023 -0.00023 -0.00024 -0.00028 -0.00028 0.00007 0.00001 0.00006 -0.00000 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00009 0.00010 -0.00013 0.00001 -0.00007 0.00006 0.00000 0.00002 -0.00000 0.00001 2.51861 2.75343 2.59878 2.58023 2.28975 2.30825 2.80330 2.80220 2.57367 2.70184 2.62920 2.59582 2.47553 2.62084 2.88862 2.90952 2.05892 2.88802 2.06377 2.06475 2.82021 2.05500 2.05798 2.06778 2.06650 2.06590 2.57325 2.86548 2.06142 2.06517 2.91131 2.06716 2.06935 2.70925 2.03811 2.84140 2.07058 2.07148 2.57693 2.03439 2.03767 2.56798 2.03876 2.03723 2.03941 2.51704 2.05989 2.05161 2.05460 2.05487 1.87268 2.04852 2.13056 2.01985 2.24970 2.16439 1.86518 1.84564 1.98094 1.92234 1.88073 1.96270 1.88446 1.82356 1.96819 1.92446 1.86078 1.93774 1.91723 1.85013 1.99913 1.86693 1.88745 1.92159 1.90566 1.87914 2.17234 1.92688 2.18315 2.18254 2.07363 2.02646 1.93968 1.95262 1.92476 1.88298 1.88099 1.88017 2.03469 1.91044 2.33747 1.86767 1.88597 1.89539 1.95734 1.95510 1.90002 1.94992 1.90731 1.90095 1.91454 1.91606 1.87341 1.86317 2.19316 2.22670 1.96738 1.91986 1.88294 1.92247 1.90127 1.86666 1.83860 2.12734 2.31666 1.94606 2.12062 2.21629 1.85507 2.22330 2.20476 1.92340 2.02545 2.33433 1.92909 2.12361 2.23042 2.18940 2.01439 2.07924 2.12365 2.12131 2.03822 0.12718 -3.05592 3.00867 0.89756 -1.16084 -3.10496 0.00516 -0.00378 3.13847 -0.90718 1.31099 -2.99298 2.68244 -1.38257 0.59664 -1.10974 3.03900 1.01942 1.61217 -0.52228 -2.54186 2.56684 -0.61094 -0.13355 2.97186 2.35638 -0.75140 -0.67744 2.49797 -3.05792 0.05101 -0.00964 3.09929 3.07284 -0.08966 0.01884 3.13952 -0.01956 -3.13883 0.01316 -3.11727 -1.03294 1.14402 -3.13837 3.05336 -1.05288 0.94792 1.05073 -3.05550 -1.05470 0.87743 -2.30598 3.10573 -0.07768 -1.13815 1.96163 -1.04640 1.05967 -3.13127 3.06711 -1.11002 0.98223 1.02643 3.13249 -1.05844 1.81149 -1.28889 -2.36723 0.81557 -0.30771 2.87510 -0.00450 -3.12858 3.09800 -0.02608 -3.03085 1.13036 -0.91127 -0.96565 -3.08763 1.15393 1.17694 -0.94505 -2.98667 1.20457 -0.94840 -2.97867 -2.96081 1.16941 -0.86087 -0.90624 -3.05921 1.19371 0.00213 -3.12851 3.12577 -0.00487 -2.05864 1.06382 0.09287 -3.06785 2.13516 -1.02557 -0.00189 3.12768 -3.10572 0.02385 0.00103 -3.14138 3.13182 -0.01059 3.13590 -0.00789 0.01410 -3.12969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001018 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.624330e-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 1.3328 1.457 1.3752 1.3654 1.2117 1.2215 1.4834 1.4829 1.3619 1.4298 1.3913 1.3736 1.31 1.3869 1.5286 1.5396 1.0895 1.5283 1.0921 1.0926 1.4924 1.0875 1.089 1.0942 1.0935 1.0932 1.3617 1.5164 1.0909 1.0928 1.5406 1.0939 1.0951 1.4337 1.0785 1.5036 1.0957 1.0962 1.3636 1.0765 1.0783 1.3589 1.0789 1.0781 1.0792 1.332 1.09 1.0857 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 48 117.7356 107.2952 117.3766 122.0719 115.7311 128.8949 124.0129 106.868 105.7469 113.4989 110.1388 107.7558 112.4539 107.9776 104.4831 112.7689 110.2606 106.6138 111.0233 109.8524 106.0067 114.5382 106.966 108.1432 110.1009 109.1859 107.67 124.4643 110.4027 125.0867 125.0524 118.8089 116.1074 111.1353 111.8736 110.2803 107.8888 107.7736 107.7265 116.5758 109.4604 133.9306 107.0115 108.0625 108.5954 112.1454 112.0182 108.8627 111.7197 109.2821 108.914 109.6949 109.7846 107.3398 106.7523 125.6575 127.5816 112.7223 109.9982 107.8866 110.1486 108.9359 106.9514 105.3431 121.8848 132.7381 111.5005 121.5021 126.9849 106.2886 127.3871 126.321 110.2026 116.0493 133.7481 110.5293 121.6733 127.7939 125.4428 115.4161 119.1322 121.6762 121.5419 116.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.2677 -175.103 172.3783 51.4197 -66.5182 -177.8976 0.3012 -0.2247 179.8193 -51.9723 75.116 -171.485 153.6797 -79.232 34.167 -63.5893 174.1167 58.4001 92.3808 -29.9133 -145.6299 147.0811 -34.987 -7.6584 170.2735 134.9852 -43.0827 -38.8399 143.0922 -175.2084 2.9252 -0.5543 177.5792 176.0636 -5.1357 1.0823 179.8829 -1.1228 -179.8427 0.7547 -178.605 -59.1895 65.5369 -179.8252 174.9428 -60.3307 54.3072 60.1965 -175.0771 -60.4392 50.2805 -132.1082 177.9487 -4.4399 -65.2001 112.4113 -59.9564 60.712 -179.412 175.7349 -63.5967 56.2794 58.8086 179.4769 -60.647 103.7977 -73.8439 -135.6279 46.7304 -17.6214 164.7369 -0.2588 -179.2563 177.5043 -1.4932 -173.6486 64.7717 -52.2062 -55.3166 -176.8963 66.1258 67.4415 -54.1382 -171.1161 69.0277 -54.3259 -170.6521 -169.6314 67.015 -49.3111 -51.9097 -175.2633 68.4105 0.1183 -179.251 179.0905 -0.2789 -117.9481 60.955 5.3218 -175.7751 122.3362 -58.7607 -0.1075 179.203 -177.9496 1.3609 0.0665 -179.9883 179.4445 -0.6102 179.6737 -0.4529 0.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0623442192 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 3.906702 0.000000 2.235613 3.168074 0.000000 3.378882 4.652817 5.055758 0.000000 2.721554 3.386159 3.480587 2.280002 0.000000 3.137629 5.576457 4.768570 2.263969 2.346765 0.000000 4.382172 7.586611 6.148650 4.083512 4.493115 2.200634 0.000000 2.339938 3.490122 2.430971 3.531860 1.465893 2.856333 4.624261 0.000000 3.689826 3.521379 2.847235 4.770803 2.497145 4.157684 5.884394 1.522360 0.000000 3.522923 2.429272 3.866452 2.718855 1.463938 3.671674 5.854591 2.491536 2.966912 0.000000 1.320242 3.224998 1.203098 3.943994 2.453136 3.577644 5.059241 1.530455 2.543562 3.136039 0.000000 2.795578 4.393715 4.300569 1.209294 1.358006 1.413963 3.547801 2.461667 3.740940 2.393086 3.132108 0.000000 4.871970 4.588832 4.352712 5.138841 2.997193 4.363730 6.044173 2.532546 1.520199 3.464989 3.900369 4.103367 0.000000 3.280988 1.354351 3.387710 3.338539 2.484503 4.536718 6.586750 3.063349 3.577297 1.490530 2.961680 3.242692 4.503512 0.000000 1.434464 4.423327 2.717186 4.310655 4.051415 4.364351 5.271439 3.700580 4.910943 4.596488 2.374252 4.017388 6.208508 3.947973 0.000000 2.375549 5.412118 4.180668 4.123764 4.648691 4.417749 5.001579 4.666853 6.047886 5.214146 3.617495 4.168527 7.188199 4.654545 1.513107 0.000000 3.284467 2.213206 3.820446 3.407040 3.336522 4.913911 6.766575 3.936358 4.725539 2.614887 3.423053 3.651304 5.745561 1.356661 3.500392 3.920269 0.000000 3.749017 6.293486 5.165841 5.461117 6.082863 5.931417 6.348670 6.070338 7.367694 6.477486 4.863664 5.641839 8.595463 5.682409 2.518318 1.530202 4.714982 0.000000 4.048402 6.300597 5.269552 3.486900 2.979137 1.378256 2.242908 3.137175 4.092465 4.361055 4.173527 2.519368 3.930861 5.422183 5.355726 5.586590 6.022986 7.102801 0.000000 3.453799 6.525284 5.407697 2.864810 3.553784 1.362841 1.297695 3.919841 5.319836 4.811381 4.255198 2.453770 5.643641 5.445931 4.361295 4.037841 5.534781 5.452831 2.201440 0.000000 3.938430 2.214074 3.871335 4.806308 4.469544 6.135055 7.898945 4.732275 5.296812 3.709274 3.909710 4.951158 6.487820 2.229666 3.770738 4.393516 1.425827 4.834259 7.189558 6.707573 0.000000 4.242141 1.345825 3.474952 5.358981 4.437995 6.421272 8.295779 4.465371 4.642425 3.576119 3.772560 5.255343 5.845399 2.182774 4.312649 5.262208 2.219184 5.834261 7.279854 7.186176 1.353202 0.000000 4.683209 7.470386 6.074082 4.362348 4.216244 2.173388 1.371593 4.228949 5.233881 5.627313 5.013790 3.561386 5.123390 6.574928 5.812218 5.852163 7.022379 7.292640 1.357493 2.129467 8.162449 8.351160 0.000000 4.317657 5.861681 5.363606 5.808015 6.390877 6.707962 7.482638 6.482225 7.639376 6.448778 5.229318 6.119409 8.923751 5.388194 3.085907 2.517205 4.229405 1.496087 7.941919 6.448973 4.026075 5.143746 8.330038 0.000000 5.000956 6.049518 5.533954 6.859425 7.138883 7.707082 8.549276 7.062752 8.047363 7.086591 5.683640 7.071700 9.430752 5.864774 3.685783 3.557228 4.758832 2.508696 8.875950 7.546351 4.150149 5.107856 9.314024 1.327461 0.000000 2.600094 4.574805 3.016969 3.809411 2.088143 2.432334 3.837689 1.092308 2.112299 3.397503 2.099209 2.626547 2.746120 4.081974 3.975470 4.816366 4.836656 6.272005 2.383178 3.388241 5.679132 5.497793 3.320200 6.911526 7.564841 0.000000 4.003943 2.705949 2.834855 5.039929 2.842114 4.881027 6.752838 2.175087 1.090750 2.759685 2.801810 4.185046 2.159855 3.087660 5.062868 6.258136 4.312237 7.467885 5.005391 6.048570 4.699623 3.855030 6.198031 7.524638 7.818231 3.038621 0.000000 3.943917 4.156404 2.707489 5.615463 3.401633 4.734626 6.175813 2.116070 1.090886 3.981659 2.721598 4.533600 2.140110 4.388416 5.035508 6.297706 5.428112 7.550363 4.544438 5.757526 5.823390 5.105368 5.506954 7.895510 8.199086 2.378924 1.738556 0.000000 4.228488 3.213216 4.889176 2.398893 2.076567 3.824121 5.993245 3.393879 3.933385 1.087421 4.079331 2.484379 4.158621 2.126603 5.245671 5.599981 2.919883 6.837053 4.583102 4.909122 4.163563 4.239558 5.825691 6.775500 7.522621 4.152186 3.772971 4.981921 0.000000 4.280492 2.500379 4.134522 3.699999 2.081706 4.349107 6.521351 2.739233 2.613814 1.089934 3.598004 3.231811 2.871443 2.120478 5.395279 6.171893 3.428417 7.428240 4.759086 5.598791 4.283578 3.815932 6.089723 7.364520 7.893345 3.658489 2.224386 3.668476 1.738000 0.000000 5.047156 5.485954 4.770594 5.325412 3.355307 4.101890 5.474504 2.804975 2.171671 4.164633 4.212222 4.204155 1.091406 5.265804 6.424627 7.323348 6.414226 8.779046 3.358325 5.296467 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1.076550 3.244582 7.387476 7.289204 2.238539 8.683390 9.552839 2.365291 4.470674 4.089981 4.440322 4.350077 2.396314 2.927788 4.004780 6.573947 6.360590 6.158365 6.202580 6.267745 8.385154 8.409455 0.000000 3.518951 6.582915 5.676355 2.776023 3.943165 2.144166 2.139728 4.444505 5.926195 5.024208 4.540410 2.751316 6.386034 5.437751 4.216967 3.590196 5.291392 4.923277 3.247358 1.078287 6.438256 7.090526 3.205579 5.868267 7.066697 4.061392 6.513410 6.401075 5.015846 5.940255 6.148662 6.214029 7.476505 5.036711 4.808195 3.038874 3.193816 4.687465 5.552075 4.905458 4.222004 0.000000 4.570191 3.274671 4.681139 5.595147 5.452774 6.965831 8.617985 5.729343 6.393516 4.752225 4.761538 5.827545 7.643087 3.290396 4.058368 4.470872 2.257794 4.540379 8.107578 7.397052 1.078862 2.178828 9.009640 3.449239 3.389382 6.593303 5.813872 6.826384 5.127530 5.360934 8.344144 7.536652 8.239735 3.072336 4.834516 5.544185 4.162084 2.746524 5.113368 5.336198 8.300352 6.911021 0.000000 5.004421 2.078317 3.873633 6.478887 5.337520 7.398899 9.281139 5.195863 5.179766 4.494575 4.428469 6.278481 6.437792 3.202768 4.926902 5.998217 3.305438 6.410605 8.191229 8.197774 2.243845 1.078054 9.280492 5.652274 5.364260 6.209751 4.305339 5.458072 5.222243 4.542730 7.314424 6.520290 6.710401 3.963577 5.405070 6.929517 5.901005 4.337532 6.693887 7.395886 8.060164 8.055944 2.744891 0.000000 5.740668 8.450782 6.940280 5.431672 5.192529 3.246976 2.158678 5.076371 5.874443 6.611638 5.947042 4.620840 5.549203 7.626462 6.901252 6.988884 8.161333 8.425595 2.197262 3.174974 9.279137 9.390371 1.079208 9.492775 10.484555 4.087125 6.889559 6.066792 6.790757 6.969300 4.668394 5.646300 6.430346 7.783107 7.039829 6.294131 6.943558 7.952099 8.697405 8.604115 2.756380 4.193684 10.031573 10.180827 0.000000 4.577069 5.699286 5.793025 5.571062 6.287691 6.740763 7.696622 6.614919 7.796729 6.194405 5.519406 6.012525 9.011608 5.119998 3.584668 2.866557 3.858662 2.203610 8.051642 6.558114 3.740083 4.981490 8.534750 1.090047 2.091877 7.083734 7.621223 8.157009 6.381239 7.133482 9.397532 8.921342 9.853824 3.216897 4.321391 3.811226 2.617902 3.417735 3.092666 2.530064 8.626599 5.723876 3.154105 5.663813 9.557802 0.000000 5.766620 6.053965 6.136541 7.500194 7.651318 8.536002 9.612751 7.672934 8.556145 7.372785 6.343140 7.741094 9.948003 6.021366 4.548543 4.474531 4.887263 3.508951 9.733938 8.522135 4.009259 4.921268 10.308626 2.114586 1.085664 8.273930 8.183556 8.730745 7.772181 8.102426 10.459632 10.010548 10.616580 3.794144 4.927047 5.465666 4.625430 4.939545 3.738086 4.127713 10.173056 7.816951 3.070965 5.152622 11.291982 2.432921 0.000000 5.263642 6.454373 5.572920 7.701009 7.625277 8.244523 9.036112 7.347506 8.266411 7.669969 5.874392 7.713053 9.719175 6.458213 3.849989 3.892251 5.521702 2.788662 9.323209 8.112032 4.790250 5.485730 9.740558 2.114556 1.087248 7.770549 8.065739 8.239503 8.227320 8.385843 10.088888 9.956100 10.400487 3.357038 3.836904 4.695671 4.470949 5.615292 2.469877 3.549056 9.822117 7.477046 4.134556 5.674055 10.637802 3.072665 1.850547 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929561 0.1901733 0.1432339 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= 709 709 709 709 709 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 2361.3763450677 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 -0.0591662921 PCM SMD-Coulomb. Total charges None 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 2403.9756168311 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 -0.0655752947 PCM SMD-Coulomb. Total charges None 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 2365.8825031113 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 -0.0606034011 PCM SMD-Coulomb. Total charges None 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 2361.5638940279 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 -0.0592905763 PCM SMD-Coulomb. Total charges None 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 2375.3501041210 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 -0.0609607703 PCM SMD-Coulomb. Total charges None 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 2371.1006402427 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 -0.0601691692 PCM SMD-Coulomb. Total charges None 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 2368.2859251255 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 -0.0600685104 PCM SMD-Coulomb. Total charges None 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 2369.9839177278 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 -0.0602054387 PCM SMD-Coulomb. Total charges None 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 2371.3104307225 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 -0.0604046169 PCM SMD-Coulomb. Total charges None 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 2372.5455366297 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 -0.0605881297 PCM SMD-Coulomb. Total charges None 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 2372.7658363834 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 -0.0606067836 PCM SMD-Coulomb. Total charges None 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 2373.1449006752 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 -0.0606280969 PCM SMD-Coulomb. Total charges None 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 2373.7000039388 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 -0.0606869027 PCM SMD-Coulomb. Total charges None 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 2373.9398486597 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 -0.0607151008 PCM SMD-Coulomb. Total charges None 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 2374.3289629271 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 -0.0607689399 PCM SMD-Coulomb. Total charges None 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 2374.3210830209 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 -0.0607672027 PCM SMD-Coulomb. Total charges None 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 2374.2761850029 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 -0.0607624919 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60520603501 -1164.81868230535 -0.213476270334 -1165.19583011046 -0.377147805119 -1165.26959471971 -0.073764609246 -1165.28530446770 -0.015709747995 -1165.28601406994 -0.000709602237 -1165.28608836681 -0.000074296871 -1165.28609469676 -0.000006329947 -1165.28609507796 -0.000000381196 -1165.28609517124 -0.000000093284 -1165.28609517376 -0.000000002522 -1165.28609517452 -0.000000000760 -1165.28609517469 -0.000000000169 -1165.28609517455 0.000000000139 -1165.28609517 14 1.161109148329e+03 -7.518221441610e+03 2.791154355195e+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. -1.15032605e-01 -1.34199254e+00 -3.13553722e-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 0.006893362 0.002679141 -0.007543929 -0.006312244 0.012431873 0.012209658 -0.008002893 -0.007457006 0.011325935 -0.003320342 -0.006236424 -0.017631354 0.001393092 0.003347550 -0.001700565 -0.002399459 -0.000418309 0.000196817 0.015515765 -0.002681229 0.000040558 0.002688615 0.002858867 0.007574064 -0.002579680 0.000443867 0.003816320 -0.009146366 0.003158956 -0.003480451 0.001772625 0.007537517 -0.000060517 -0.001215484 0.004419022 0.007233853 0.000190094 0.004579736 0.000137840 0.006875675 0.006724404 -0.008775181 0.000005029 -0.011052165 0.000387093 0.002733652 0.002434341 -0.002151815 0.003962414 -0.003361501 -0.006756160 0.002209217 -0.002302820 -0.000276638 -0.002717092 0.010195613 0.005355521 -0.001786618 -0.013760433 -0.009350614 0.000738400 -0.006809770 -0.003568768 -0.008687287 -0.011968184 0.005184815 0.005064309 0.009965497 0.006980194 0.000087370 -0.000494142 -0.002095803 -0.002756451 -0.002547938 0.001498061 -0.000770405 -0.001688522 -0.001499233 -0.000157546 -0.001595278 -0.001364686 0.000604647 -0.001543143 0.000992306 0.001968280 -0.001008455 -0.000989677 -0.000382995 -0.001434272 0.001035766 0.002275581 0.000143668 -0.000022454 -0.000133656 -0.000325769 -0.001821408 -0.001661123 0.000800686 0.001677806 -0.000449628 0.002256915 0.000540059 -0.000057833 0.001335142 0.001126658 0.000641464 0.001218041 0.000787403 -0.001077218 0.000985916 0.000234121 0.000570120 0.000413737 0.000122673 -0.000041138 -0.000531335 0.001552774 0.000975698 -0.000408181 -0.001536243 -0.001192798 -0.001062889 -0.000037874 -0.001602076 0.000146883 0.000271940 -0.000005096 -0.000680504 0.000074655 0.000187150 0.000719938 0.000418486 0.000434571 0.000523898 0.000097860 -0.000376126 0.001058767 -0.001359590 -0.001913929 -0.000623485 -0.000478414 0.000958355 -0.000388221 0.001628140 0.017631354 0.004622183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28988198397 -1165.28988402068 -0.000002036715 -1165.28988400282 0.000000017862 -1165.28988405282 -0.000000049994 -1165.28988405379 -0.000000000977 -1165.28988405416 -0.000000000365 -1165.28988405427 -0.000000000112 -1165.28988405418 0.000000000086 -1165.28988405 8 1.160434726738e+03 -7.464864098233e+03 2.764921830965e+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) PT255608.600S Wed Jan 12 03:45:21 2022 -2.94793962e-01 -1.35414103e+00 -4.38329755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2898841 4.847E-9 1.017E-5 -10.4688578,16.4903863,-6.0215285,-5.5649364,6.2904244,9.4197202 C01 [X(C18H23N3O4)] -1.2214473 0.0782841 0.7840105 0.000000266 0.000019805 -0.000000806 0.000015167 -0.000020897 -0.000006167 0.000006518 0.000005262 0.000007576 -0.000013339 -0.000006451 -0.000029495 0.000009489 0.000024312 -0.000005370 -0.000041777 0.000011549 0.000001982 -0.000000948 -0.000012758 -0.000018146 -0.000016444 -0.000001183 -0.000017604 0.000004250 0.000003356 0.000001443 0.000022484 -0.000008995 0.000006427 -0.000000026 -0.000020790 -0.000010034 0.000020059 -0.000010638 0.000027276 -0.000000745 -0.000014337 -0.000001733 -0.000028564 0.000009648 0.000023436 0.000009930 -0.000018430 -0.000003327 -0.000012968 0.000004530 0.000010369 0.000011775 0.000006425 -0.000015925 -0.000001308 0.000000128 0.000004162 -0.000005033 -0.000006209 0.000011001 0.000023292 -0.000010820 -0.000010923 0.000003588 -0.000023681 0.000006460 -0.000012073 0.000028103 0.000010243 0.000002639 0.000017444 0.000001303 0.000000368 0.000004877 0.000001323 -0.000000005 -0.000001404 -0.000000162 0.000003754 0.000003656 0.000008584 0.000001350 -0.000001557 0.000008567 0.000001216 0.000003031 0.000004232 -0.000005413 0.000003082 -0.000001345 -0.000003278 0.000001893 -0.000003575 0.000006319 0.000002100 -0.000000541 0.000001026 0.000004965 -0.000002419 -0.000001286 0.000001957 0.000003830 -0.000000998 0.000005398 -0.000000110 -0.000001500 -0.000002355 0.000000414 0.000002989 0.000002514 -0.000000835 0.000000806 -0.000002011 -0.000005302 -0.000003978 -0.000003257 0.000001590 0.000001289 0.000000369 -0.000001119 0.000001023 0.000001224 -0.000006308 0.000004448 0.000006007 -0.000001724 -0.000001385 -0.000000006 -0.000000803 0.000001849 -0.000001805 -0.000000101 0.000000171 -0.000003346 0.000002198 -0.000001845 0.000000246 -0.000001489 -0.000002400 0.000001081 -0.000000515 -0.000001440 -0.000001614 0.000000739 0.000000687 -0.000000420 0.000002721 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-CIBELES2-330 PAULAPLA Optimization pefurazoate CONF51 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 CONF51 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/CONF51/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 1.3328 1.457 1.3752 1.3654 1.2117 1.2215 1.4834 1.4829 1.3619 1.4298 1.3913 1.3736 1.31 1.3869 1.5286 1.5396 1.0895 1.5283 1.0921 1.0926 1.4924 1.0875 1.089 1.0942 1.0935 1.0932 1.3617 1.5164 1.0909 1.0928 1.5406 1.0939 1.0951 1.4337 1.0785 1.5036 1.0957 1.0962 1.3636 1.0765 1.0783 1.3589 1.0789 1.0781 1.0792 1.332 1.09 1.0857 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.7356 107.2952 117.3766 122.0719 115.7311 128.8949 124.0129 106.868 105.7469 113.4989 110.1388 107.7558 112.4539 107.9776 104.4831 112.7689 110.2606 106.6138 111.0233 109.8524 106.0067 114.5382 106.966 108.1432 110.1009 109.1859 107.67 124.4643 110.4027 125.0867 125.0524 118.8089 116.1074 111.1353 111.8736 110.2803 107.8888 107.7736 107.7265 116.5758 109.4604 133.9306 107.0115 108.0625 108.5954 112.1454 112.0182 108.8627 111.7197 109.2821 108.914 109.6949 109.7846 107.3398 106.7523 125.6575 127.5816 112.7223 109.9982 107.8866 110.1486 108.9359 106.9514 105.3431 121.8848 132.7381 111.5005 121.5021 126.9849 106.2886 127.3871 126.321 110.2026 116.0493 133.7481 110.5293 121.6733 127.7939 125.4428 115.4161 119.1322 121.6762 121.5419 116.7817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7.2677 -175.103 172.3783 51.4197 -66.5182 -177.8976 0.3012 -0.2247 179.8193 -51.9723 75.116 -171.485 153.6797 -79.232 34.167 -63.5893 174.1167 58.4001 92.3808 -29.9133 -145.6299 147.0811 -34.987 -7.6584 170.2735 134.9852 -43.0827 -38.8399 143.0922 -175.2084 2.9252 -0.5543 177.5792 176.0636 -5.1357 1.0823 179.8829 -1.1228 -179.8427 0.7547 -178.605 -59.1895 65.5369 -179.8252 174.9428 -60.3307 54.3072 60.1965 -175.0771 -60.4392 50.2805 -132.1082 177.9487 -4.4399 -65.2001 112.4113 -59.9564 60.712 -179.412 175.7349 -63.5967 56.2794 58.8086 179.4769 -60.647 103.7977 -73.8439 -135.6279 46.7304 -17.6214 164.7369 -0.2588 -179.2563 177.5043 -1.4932 -173.6486 64.7717 -52.2062 -55.3166 -176.8963 66.1258 67.4415 -54.1382 -171.1161 69.0277 -54.3259 -170.6521 -169.6314 67.015 -49.3111 -51.9097 -175.2633 68.4105 0.1183 -179.251 179.0905 -0.2789 -117.9481 60.955 5.3218 -175.7751 122.3362 -58.7607 -0.1075 179.203 -177.9496 1.3609 0.0665 -179.9883 179.4445 -0.6102 179.6737 -0.4529 0.8079 -179.3187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00205 0.00284 0.00295 0.00367 0.00389 0.00447 0.00595 0.00661 0.00870 0.00940 0.01089 0.01187 0.01280 0.01483 0.01608 0.01944 0.02043 0.02216 0.02315 0.02585 0.03097 0.03146 0.03262 0.03717 0.03837 0.03873 0.03982 0.04307 0.04379 0.04404 0.04503 0.04573 0.04615 0.04636 0.04795 0.04997 0.05150 0.05393 0.05536 0.05857 0.06012 0.06231 0.06446 0.06814 0.06862 0.07229 0.07748 0.08136 0.08942 0.09022 0.09709 0.09946 0.09984 0.10295 0.10544 0.10628 0.10667 0.11200 0.11335 0.11639 0.11947 0.12177 0.13159 0.13410 0.14243 0.14449 0.15762 0.16072 0.16274 0.16597 0.18366 0.18755 0.19506 0.19945 0.20436 0.20940 0.21610 0.21871 0.22188 0.22666 0.23503 0.23837 0.24206 0.24496 0.24829 0.27104 0.27908 0.28202 0.28800 0.29469 0.30267 0.31123 0.31942 0.32060 0.32387 0.32743 0.32771 0.32887 0.33047 0.33267 0.33374 0.33432 0.33444 0.33738 0.34015 0.34183 0.34275 0.34420 0.34436 0.34945 0.34999 0.35088 0.35451 0.35511 0.35737 0.36703 0.36914 0.37054 0.37336 0.37414 0.37639 0.37790 0.39190 0.39861 0.42571 0.42759 0.44675 0.45671 0.46070 0.46427 0.53968 0.55905 0.57684 0.61939 0.64239 0.78521 0.82915 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00049538 0.00000016 0.00000008 0.00000001 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 2.51861 2.75339 2.59880 2.58027 2.28977 2.30823 2.80329 2.80219 2.57366 2.70189 2.62917 2.59577 2.47556 2.62081 2.88863 2.90951 2.05890 2.88803 2.06377 2.06474 2.82019 2.05500 2.05798 2.06776 2.06650 2.06589 2.57323 2.86552 2.06142 2.06518 2.91130 2.06715 2.06934 2.70922 2.03812 2.84139 2.07058 2.07147 2.57692 2.03438 2.03767 2.56795 2.03875 2.03723 2.03941 2.51703 2.05989 2.05161 2.05460 2.05487 1.87265 2.04861 2.13056 2.01989 2.24964 2.16443 1.86520 1.84563 1.98093 1.92228 1.88069 1.96269 1.88456 1.82357 1.96819 1.92441 1.86076 1.93772 1.91729 1.85017 1.99907 1.86691 1.88745 1.92162 1.90565 1.87920 2.17231 1.92689 2.18317 2.18258 2.07361 2.02646 1.93968 1.95256 1.92475 1.88302 1.88100 1.88018 2.03463 1.91045 2.33753 1.86770 1.88605 1.89535 1.95731 1.95509 1.90001 1.94988 1.90733 1.90091 1.91454 1.91610 1.87343 1.86318 2.19314 2.22672 1.96737 1.91983 1.88298 1.92246 1.90129 1.86665 1.83858 2.12729 2.31672 1.94605 2.12061 2.21630 1.85509 2.22332 2.20472 1.92340 2.02544 2.33435 1.92910 2.12360 2.23042 2.18939 2.01439 2.07925 2.12365 2.12131 2.03823 0.12684 -3.05612 3.00857 0.89744 -1.16096 -3.10490 0.00526 -0.00392 3.13844 -0.90709 1.31102 -2.99298 2.68222 -1.38286 0.59633 -1.10984 3.03891 1.01927 1.61235 -0.52209 -2.54172 2.56705 -0.61064 -0.13366 2.97183 2.35594 -0.75194 -0.67788 2.49743 -3.05796 0.05105 -0.00968 3.09934 3.07289 -0.08964 0.01889 3.13955 -0.01960 -3.13885 0.01317 -3.11725 -1.03305 1.14383 -3.13854 3.05333 -1.05297 0.94784 1.05063 -3.05567 -1.05486 0.87756 -2.30572 3.10579 -0.07749 -1.13796 1.96195 -1.04644 1.05962 -3.13133 3.06715 -1.10997 0.98226 1.02640 3.13246 -1.05849 1.81161 -1.28882 -2.36715 0.81560 -0.30755 2.87520 -0.00452 -3.12861 3.09803 -0.02606 -3.03074 1.13048 -0.91117 -0.96546 -3.08742 1.15411 1.17708 -0.94489 -2.98654 1.20476 -0.94817 -2.97844 -2.96063 1.16963 -0.86064 -0.90600 -3.05892 1.19399 0.00206 -3.12852 3.12572 -0.00487 -2.05858 1.06386 0.09288 -3.06785 2.13517 -1.02557 -0.00188 3.12768 -3.10581 0.02375 0.00116 -3.14139 3.13190 -0.01065 3.13590 -0.00790 0.01410 -3.12970 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 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 0.00000 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 -0.00004 0.00006 -0.00004 -0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00005 -0.00011 0.00004 0.00010 -0.00004 0.00006 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00006 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00008 -0.00004 -0.00010 0.00012 -0.00010 -0.00004 0.00000 0.00004 0.00009 0.00004 0.00001 -0.00013 -0.00007 -0.00003 0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00011 0.00002 -0.00000 -0.00006 0.00000 -0.00008 0.00003 -0.00000 -0.00003 -0.00006 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00001 0.00007 -0.00000 -0.00006 -0.00007 -0.00009 0.00005 0.00004 0.00005 0.00001 0.00005 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00010 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00029 0.00018 0.00048 0.00052 0.00053 -0.00006 -0.00007 0.00010 0.00004 -0.00016 -0.00004 -0.00005 0.00043 0.00055 0.00054 -0.00005 -0.00006 0.00002 -0.00059 -0.00060 -0.00052 -0.00043 -0.00061 0.00014 -0.00003 0.00073 0.00089 0.00094 0.00110 0.00023 -0.00003 0.00004 -0.00022 -0.00019 -0.00021 -0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00005 0.00017 0.00025 0.00025 0.00000 0.00008 0.00007 0.00016 0.00024 0.00023 -0.00039 -0.00050 -0.00026 -0.00036 -0.00045 -0.00055 -0.00001 -0.00002 0.00002 -0.00009 -0.00010 -0.00007 -0.00005 -0.00006 -0.00002 -0.00048 -0.00047 -0.00043 -0.00041 -0.00056 -0.00054 0.00001 0.00001 0.00000 -0.00000 0.00006 0.00004 0.00005 -0.00006 -0.00009 -0.00007 0.00002 -0.00001 0.00001 -0.00014 -0.00019 -0.00021 -0.00013 -0.00018 -0.00020 -0.00018 -0.00023 -0.00024 0.00005 -0.00002 0.00005 -0.00002 -0.00047 -0.00039 -0.00041 -0.00033 -0.00040 -0.00032 -0.00003 0.00003 0.00026 0.00033 -0.00009 -0.00001 -0.00002 0.00006 0.00009 0.00009 0.00000 0.00001 -0.00004 0.00006 -0.00004 -0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00005 -0.00011 0.00004 0.00010 -0.00004 0.00006 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00006 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00008 -0.00004 -0.00010 0.00012 -0.00010 -0.00004 0.00000 0.00004 0.00009 0.00004 0.00001 -0.00013 -0.00007 -0.00003 0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00011 0.00002 -0.00000 -0.00006 0.00000 -0.00008 0.00003 -0.00000 -0.00003 -0.00006 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00001 0.00007 -0.00000 -0.00006 -0.00007 -0.00009 0.00005 0.00004 0.00005 0.00001 0.00005 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00010 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00029 0.00018 0.00048 0.00052 0.00053 -0.00006 -0.00007 0.00010 0.00004 -0.00016 -0.00004 -0.00005 0.00043 0.00055 0.00054 -0.00005 -0.00006 0.00002 -0.00059 -0.00060 -0.00052 -0.00043 -0.00061 0.00014 -0.00003 0.00073 0.00089 0.00094 0.00110 0.00023 -0.00003 0.00004 -0.00022 -0.00019 -0.00021 -0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00005 0.00017 0.00025 0.00025 0.00000 0.00008 0.00007 0.00016 0.00024 0.00023 -0.00039 -0.00050 -0.00026 -0.00036 -0.00045 -0.00055 -0.00001 -0.00002 0.00002 -0.00009 -0.00010 -0.00007 -0.00005 -0.00006 -0.00002 -0.00048 -0.00047 -0.00043 -0.00041 -0.00056 -0.00054 0.00001 0.00001 0.00000 -0.00000 0.00006 0.00004 0.00005 -0.00006 -0.00009 -0.00007 0.00002 -0.00001 0.00001 -0.00014 -0.00019 -0.00021 -0.00013 -0.00018 -0.00020 -0.00018 -0.00023 -0.00024 0.00005 -0.00002 0.00005 -0.00002 -0.00047 -0.00039 -0.00041 -0.00033 -0.00040 -0.00032 -0.00003 0.00003 0.00026 0.00033 -0.00009 -0.00001 -0.00002 0.00006 0.00009 0.00009 0.00000 0.00001 2.51857 2.75345 2.59876 2.58022 2.28977 2.30827 2.80328 2.80219 2.57371 2.70178 2.62921 2.59587 2.47551 2.62087 2.88864 2.90953 2.05893 2.88801 2.06377 2.06475 2.82021 2.05501 2.05798 2.06778 2.06651 2.06590 2.57326 2.86546 2.06142 2.06517 2.91128 2.06716 2.06935 2.70926 2.03811 2.84139 2.07058 2.07149 2.57691 2.03439 2.03766 2.56799 2.03876 2.03723 2.03941 2.51703 2.05989 2.05161 2.05461 2.05486 1.87269 2.04853 2.13051 2.01979 2.24976 2.16434 1.86516 1.84563 1.98097 1.92238 1.88073 1.96270 1.88444 1.82350 1.96816 1.92446 1.86077 1.93776 1.91724 1.85014 1.99918 1.86693 1.88745 1.92156 1.90566 1.87912 2.17234 1.92689 2.18314 2.18251 2.07363 2.02649 1.93965 1.95262 1.92476 1.88299 1.88099 1.88018 2.03470 1.91044 2.33747 1.86764 1.88596 1.89540 1.95735 1.95513 1.90002 1.94992 1.90731 1.90094 1.91454 1.91605 1.87342 1.86317 2.19317 2.22670 1.96737 1.91987 1.88294 1.92248 1.90126 1.86667 1.83860 2.12736 2.31662 1.94607 2.12059 2.21631 1.85507 2.22331 2.20476 1.92340 2.02547 2.33431 1.92910 2.12361 2.23041 2.18941 2.01438 2.07925 2.12365 2.12131 2.03822 0.12713 -3.05594 3.00905 0.89796 -1.16043 -3.10496 0.00519 -0.00382 3.13848 -0.90725 1.31098 -2.99303 2.68265 -1.38231 0.59687 -1.10990 3.03885 1.01930 1.61176 -0.52269 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0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2374.2761850029 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 -0.0607624919 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.902028 0.000000 2.252174 3.189327 0.000000 3.519800 4.706908 5.177110 0.000000 2.757164 3.397194 3.510002 2.292950 0.000000 3.239288 5.620413 4.844761 2.284600 2.369155 0.000000 4.527949 7.665778 6.286448 4.105598 4.542168 2.218557 0.000000 2.361690 3.521403 2.446108 3.580379 1.483437 2.881959 4.692610 0.000000 3.712370 3.586392 2.852735 4.807929 2.519028 4.169084 5.937661 1.528595 0.000000 3.567849 2.440249 3.912242 2.732340 1.482857 3.708940 5.913423 2.534262 3.020645 0.000000 1.332790 3.238315 1.211693 4.053513 2.478674 3.647275 5.179891 1.539648 2.550472 3.179747 0.000000 2.899602 4.428462 4.381556 1.221461 1.361923 1.429779 3.579627 2.490168 3.758663 2.409825 3.207413 0.000000 4.905982 4.686236 4.365120 5.155178 3.037304 4.348840 6.048481 2.545676 1.528279 3.547783 3.916518 4.107307 0.000000 3.321326 1.375226 3.466323 3.381052 2.502831 4.586382 6.664455 3.121283 3.659654 1.492379 3.025260 3.277783 4.604886 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4.921268 10.308626 2.114586 1.085664 8.273930 8.183556 8.730745 7.772181 8.102426 10.459632 10.010548 10.616580 3.794144 4.927047 5.465666 4.625430 4.939545 3.738086 4.127713 10.173056 7.816951 3.070965 5.152622 11.291982 2.432921 0.000000 5.263642 6.454373 5.572920 7.701009 7.625277 8.244523 9.036112 7.347506 8.266411 7.669969 5.874392 7.713053 9.719175 6.458213 3.849989 3.892251 5.521702 2.788662 9.323209 8.112032 4.790250 5.485730 9.740558 2.114556 1.087248 7.770549 8.065739 8.239503 8.227320 8.385843 10.088888 9.956100 10.400487 3.357038 3.836904 4.695671 4.470949 5.615292 2.469877 3.549056 9.822117 7.477046 4.134556 5.674055 10.637802 3.072665 1.850547 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929561 0.1901733 0.1432339 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28988405425 -1165.28988405 1 1.160434727797e+03 -7.464864088067e+03 2.764921819739e+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. 14872 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= 800000000 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 4.35D+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= 4.59D+01 1.04D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.08D-01 4.58D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.09D-03 3.97D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.23D-06 1.41D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.95D-09 6.71D-06. 42 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.39D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.94D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.411 20.207 333.161 -6.397 23.297 277.713 365.084 17.626 365.529 -6.469 35.121 319.038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179461.100S Wed Jan 12 05:32:23 2022 -2.94794239e-01 -1.35414011e+00 -4.38329730e-01 3.50410769e+02 2.02069544e+01 3.33161284e+02 -6.39659938e+00 2.32966875e+01 2.77713319e+02 -5.0333 -0.0008 -0.0005 0.0009 5.4377 10.2398 24.3391 28.9604 34.2056 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/CONF51/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 CONF51 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 2374.2761850029 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 -0.0607624919 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.902028 0.000000 2.252174 3.189327 0.000000 3.519800 4.706908 5.177110 0.000000 2.757164 3.397194 3.510002 2.292950 0.000000 3.239288 5.620413 4.844761 2.284600 2.369155 0.000000 4.527949 7.665778 6.286448 4.105598 4.542168 2.218557 0.000000 2.361690 3.521403 2.446108 3.580379 1.483437 2.881959 4.692610 0.000000 3.712370 3.586392 2.852735 4.807929 2.519028 4.169084 5.937661 1.528595 0.000000 3.567849 2.440249 3.912242 2.732340 1.482857 3.708940 5.913423 2.534262 3.020645 0.000000 1.332790 3.238315 1.211693 4.053513 2.478674 3.647275 5.179891 1.539648 2.550472 3.179747 0.000000 2.899602 4.428462 4.381556 1.221461 1.361923 1.429779 3.579627 2.490168 3.758663 2.409825 3.207413 0.000000 4.905982 4.686236 4.365120 5.155178 3.037304 4.348840 6.048481 2.545676 1.528279 3.547783 3.916518 4.107307 0.000000 3.321326 1.375226 3.466323 3.381052 2.502831 4.586382 6.664455 3.121283 3.659654 1.492379 3.025260 3.277783 4.604886 0.000000 1.457030 4.397813 2.715997 4.513279 4.107380 4.514417 5.484166 3.734216 4.934504 4.651698 2.388884 4.163482 6.249645 3.988681 0.000000 2.390623 5.412124 4.187319 4.376220 4.731711 4.592805 5.217164 4.714155 6.090478 5.302964 3.638693 4.347218 7.254398 4.712657 1.516367 0.000000 3.361562 2.234551 3.945445 3.484357 3.371284 4.991105 6.871109 4.015359 4.822248 2.627010 3.525698 3.715581 5.852862 1.361695 3.588689 4.011395 0.000000 3.777205 6.277010 5.176916 5.717627 6.165198 6.117939 6.595968 6.122657 7.411397 6.558006 4.892724 5.822930 8.663543 5.729570 2.530181 1.540592 4.794935 0.000000 4.150013 6.360514 5.340264 3.510008 3.026443 1.391297 2.260397 3.173731 4.103037 4.419447 4.243054 2.545200 3.902028 5.491525 5.497811 5.750361 6.116741 7.281725 0.000000 3.589902 6.585479 5.530807 2.882638 3.583968 1.373623 1.310008 3.971974 5.361056 4.852492 4.362299 2.475545 5.647502 5.504256 4.565368 4.257463 5.621012 5.692520 2.220729 0.000000 3.979195 2.234395 3.984107 4.889481 4.500647 6.209941 8.009300 4.803196 5.396805 3.726365 3.990537 5.014903 6.602928 2.243873 3.797759 4.411829 1.433656 4.834198 7.281559 6.797330 0.000000 4.243177 1.365418 3.532510 5.433937 4.464701 6.484152 8.395908 4.519538 4.734659 3.599365 3.810764 5.309675 5.964106 2.207285 4.275846 5.234420 2.234912 5.780067 7.360503 7.265168 1.358903 0.000000 4.810782 7.546065 6.181355 4.385088 4.270027 2.190721 1.386873 4.287180 5.268779 5.691098 5.112822 3.592488 5.107315 6.655085 5.991184 6.040157 7.128410 7.506112 1.363648 2.150736 8.271369 8.449119 0.000000 4.354855 5.844194 5.410352 6.022790 6.456311 6.863592 7.690762 6.539660 7.696991 6.507925 5.278018 6.269329 9.002233 5.420745 3.115350 2.534512 4.288944 1.503601 8.097121 6.644514 4.014782 5.086490 8.515243 0.000000 5.066628 6.023984 5.610004 7.069185 7.210299 7.878762 8.793213 7.139602 8.121097 7.138604 5.758495 7.227222 9.521082 5.894065 3.739793 3.589600 4.815314 2.521437 9.050137 7.768488 4.138570 5.040201 9.529375 1.331955 0.000000 2.598354 4.599020 3.030953 3.819553 2.091275 2.423770 3.883332 1.089525 2.133479 3.427970 2.096816 2.621587 2.764361 4.120321 3.993518 4.833687 4.890352 6.301485 2.407201 3.406392 5.729373 5.539590 3.369187 6.946095 7.629820 0.000000 4.013410 2.764536 2.845971 5.051698 2.826199 4.875697 6.794993 2.164594 1.092100 2.769391 2.802737 4.176925 2.173899 3.147446 5.072711 6.287656 4.388247 7.497020 5.002111 6.075844 4.792320 3.949394 6.221556 7.568453 7.875938 3.044768 0.000000 3.940208 4.190646 2.670792 5.659838 3.422373 4.759825 6.255381 2.117895 1.092616 4.023662 2.698662 4.559529 2.159532 4.450312 5.019974 6.296902 5.507308 7.548413 4.577004 5.816760 5.900459 5.167112 5.570843 7.913768 8.238258 2.416631 1.744869 0.000000 4.270507 3.241664 4.935994 2.366867 2.079068 3.831889 6.008835 3.421248 3.975449 1.087457 4.118733 2.468593 4.229596 2.127264 5.310803 5.705945 2.921045 6.939141 4.613671 4.909811 4.180200 4.273529 5.852656 6.851576 7.586536 4.160536 3.779706 5.016858 0.000000 4.302996 2.497613 4.143148 3.704847 2.095372 4.379463 6.577528 2.765539 2.656253 1.089034 3.611829 3.239754 2.968988 2.116935 5.418563 6.234876 3.431879 7.479679 4.811731 5.636223 4.290599 3.829283 6.149862 7.397639 7.914796 3.690434 2.212145 3.699311 1.757127 0.000000 5.067899 5.570504 4.767895 5.337775 3.400012 4.078522 5.462318 2.812492 2.176898 4.249191 4.214790 4.206726 1.094214 5.358244 6.453385 7.373342 6.512260 8.832911 3.320658 5.285799 7.336559 6.802369 4.377354 9.342299 9.936956 2.586444 3.084364 2.504638 4.854426 3.856490 0.000000 5.112404 4.598489 4.887485 4.622606 2.744869 4.151342 6.020306 2.829161 2.185576 3.042372 4.282693 3.724851 1.093543 4.317827 6.490264 7.348972 5.578058 8.778352 3.821979 5.514916 6.475729 5.939681 5.125405 9.043815 9.640752 3.157607 2.562444 3.081032 3.499542 2.425870 1.768684 0.000000 5.815585 5.116812 4.937605 6.174606 4.037342 5.439901 7.089635 3.488937 2.165403 4.315152 4.709422 5.167176 1.093220 5.271651 7.089625 8.188855 6.578255 9.550273 4.930602 6.733349 7.191654 6.385453 6.087324 9.821374 10.241306 3.754780 2.493081 2.502989 5.000130 3.536984 1.767127 1.766055 0.000000 2.073286 3.743039 2.625221 4.812508 4.308099 5.188431 6.413838 4.011825 5.020332 4.506016 2.603084 4.567039 6.416970 3.534302 1.090858 2.176333 3.006330 2.768029 6.201958 5.405625 2.878949 3.365817 6.847927 2.789169 3.155769 4.521344 4.920495 5.151369 5.195019 5.219064 6.791757 6.619532 7.170310 0.000000 2.081529 5.073512 2.744875 5.438380 4.807513 5.074421 5.774731 4.131354 5.196927 5.471276 2.715727 4.941677 6.551419 4.859998 1.092844 2.176284 4.581395 2.862393 5.873823 5.055847 4.625829 4.924447 6.236806 3.627151 4.030185 4.236247 5.415422 5.049976 6.219870 6.128530 6.667364 6.952887 7.329848 1.776265 0.000000 2.662478 6.185551 4.617332 4.520169 4.948229 4.290560 4.470251 4.861034 6.300513 5.772241 3.952715 4.391727 7.352065 5.424256 2.142769 1.093889 4.876605 2.169310 5.349165 3.691347 5.414658 6.160281 5.408551 3.463313 4.519150 4.732676 6.672799 6.450206 6.148684 6.693802 7.307971 7.485024 8.329227 3.067414 2.469540 0.000000 2.554275 5.109674 4.511633 3.553950 4.310588 4.231538 5.092322 4.633685 6.048020 4.741809 3.794336 3.777685 7.101906 4.199829 2.138925 1.095050 3.393716 2.171318 5.524990 3.964610 4.045940 5.010115 5.924644 2.726223 3.919369 4.850182 6.188865 6.439307 4.971820 5.756673 7.280468 7.033938 8.069425 2.541010 3.062121 1.763447 0.000000 3.489233 3.273709 4.614229 2.959907 3.561333 4.726942 6.464368 4.414136 5.439956 3.032409 3.993518 3.494868 6.362503 2.174779 3.672558 3.675561 1.078526 4.458412 5.983311 5.167780 2.259348 3.282523 6.885719 4.031844 4.805456 5.134590 5.163816 6.161351 3.026979 4.003136 6.907339 6.003684 7.188274 3.294978 4.749218 4.484027 2.831708 0.000000 4.102586 6.734911 5.198827 6.537276 6.715551 6.655743 6.987626 6.440117 7.647514 7.192286 5.097521 6.482599 8.962588 6.354354 2.736014 2.174527 5.532503 1.095703 7.699388 6.220370 5.416146 6.198408 7.852149 2.143913 2.655823 6.552787 7.766424 7.628175 7.690012 8.039678 9.089417 9.202764 9.802462 3.022463 2.631598 2.551308 3.076069 5.344645 0.000000 4.535319 7.168355 6.156379 5.994832 6.774580 6.422828 6.641136 6.858949 8.229101 7.218438 5.751546 6.232778 9.395577 6.487427 3.452346 2.147642 5.497170 1.096173 7.615500 5.794101 5.669282 6.711670 7.700401 2.128881 3.222126 6.947663 8.373821 8.411417 7.475121 8.199552 9.500191 9.449951 10.332660 3.798382 3.785729 2.406698 2.532214 4.978286 1.761402 0.000000 4.562993 6.160340 5.347332 3.904136 2.928067 2.162633 3.320262 3.008435 3.557394 4.196885 4.346364 2.865055 3.030470 5.419884 5.990409 6.441824 6.255939 7.981124 1.076550 3.244582 7.387476 7.289204 2.238539 8.683390 9.552839 2.365291 4.470674 4.089981 4.440322 4.350077 2.396314 2.927788 4.004780 6.573947 6.360590 6.158365 6.202580 6.267745 8.385154 8.409455 0.000000 3.518951 6.582915 5.676355 2.776023 3.943165 2.144166 2.139728 4.444505 5.926195 5.024208 4.540410 2.751316 6.386034 5.437751 4.216967 3.590196 5.291392 4.923277 3.247358 1.078287 6.438256 7.090526 3.205579 5.868267 7.066697 4.061392 6.513410 6.401075 5.015846 5.940255 6.148662 6.214029 7.476505 5.036711 4.808195 3.038874 3.193816 4.687465 5.552075 4.905458 4.222004 0.000000 4.570191 3.274671 4.681139 5.595147 5.452774 6.965831 8.617985 5.729343 6.393516 4.752225 4.761538 5.827545 7.643087 3.290396 4.058368 4.470872 2.257794 4.540379 8.107578 7.397052 1.078862 2.178828 9.009640 3.449239 3.389382 6.593303 5.813872 6.826384 5.127530 5.360934 8.344144 7.536652 8.239735 3.072336 4.834516 5.544185 4.162084 2.746524 5.113368 5.336198 8.300352 6.911021 0.000000 5.004421 2.078317 3.873633 6.478887 5.337520 7.398899 9.281139 5.195863 5.179766 4.494575 4.428469 6.278481 6.437792 3.202768 4.926902 5.998217 3.305438 6.410605 8.191229 8.197774 2.243845 1.078054 9.280492 5.652274 5.364260 6.209751 4.305339 5.458072 5.222243 4.542730 7.314424 6.520290 6.710401 3.963577 5.405070 6.929517 5.901005 4.337532 6.693887 7.395886 8.060164 8.055944 2.744891 0.000000 5.740668 8.450782 6.940280 5.431672 5.192529 3.246976 2.158678 5.076371 5.874443 6.611638 5.947042 4.620840 5.549203 7.626462 6.901252 6.988884 8.161333 8.425595 2.197262 3.174974 9.279137 9.390371 1.079208 9.492775 10.484555 4.087125 6.889559 6.066792 6.790757 6.969300 4.668394 5.646300 6.430346 7.783107 7.039829 6.294131 6.943558 7.952099 8.697405 8.604115 2.756380 4.193684 10.031573 10.180827 0.000000 4.577069 5.699286 5.793025 5.571062 6.287691 6.740763 7.696622 6.614919 7.796729 6.194405 5.519406 6.012525 9.011608 5.119998 3.584668 2.866557 3.858662 2.203610 8.051642 6.558114 3.740083 4.981490 8.534750 1.090047 2.091877 7.083734 7.621223 8.157009 6.381239 7.133482 9.397532 8.921342 9.853824 3.216897 4.321391 3.811226 2.617902 3.417735 3.092666 2.530064 8.626599 5.723876 3.154105 5.663813 9.557802 0.000000 5.766620 6.053965 6.136541 7.500194 7.651318 8.536002 9.612751 7.672934 8.556145 7.372785 6.343140 7.741094 9.948003 6.021366 4.548543 4.474531 4.887263 3.508951 9.733938 8.522135 4.009259 4.921268 10.308626 2.114586 1.085664 8.273930 8.183556 8.730745 7.772181 8.102426 10.459632 10.010548 10.616580 3.794144 4.927047 5.465666 4.625430 4.939545 3.738086 4.127713 10.173056 7.816951 3.070965 5.152622 11.291982 2.432921 0.000000 5.263642 6.454373 5.572920 7.701009 7.625277 8.244523 9.036112 7.347506 8.266411 7.669969 5.874392 7.713053 9.719175 6.458213 3.849989 3.892251 5.521702 2.788662 9.323209 8.112032 4.790250 5.485730 9.740558 2.114556 1.087248 7.770549 8.065739 8.239503 8.227320 8.385843 10.088888 9.956100 10.400487 3.357038 3.836904 4.695671 4.470949 5.615292 2.469877 3.549056 9.822117 7.477046 4.134556 5.674055 10.637802 3.072665 1.850547 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929561 0.1901733 0.1432339 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28988405419 -1165.28988405424 -0.000000000045 -1165.28988405 2 1.160434726959e+03 -7.464864083487e+03 2.764921815997e+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. PT2414S Wed Jan 12 05:34:02 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2898841 RMSD=3.387e-09 Dipole=-1.2214469,0.078284,0.7840102 Quadrupole=-10.4688546,16.4903852,-6.0215306,-5.5649327,6.2904255,9.419719 PG=C01 [X(C18H23N3O4)] 0 0.6426099482 -0.7017960121 0.62962748 0 -3.2033504483 -0.0690816158 0.4450081452 0 -0.7463413454 -0.6254494444 2.4008624059 0 0.394549068 1.2541928816 -2.2861173472 0 -0.3867458995 1.7237760032 -0.1821478214 0 1.9078543961 1.9549243877 -0.7246182353 0 4.1246801236 1.8755992376 -0.6873943199 0 -0.1268663306 1.4428018632 1.2510662081 0 -1.0537675952 2.2034881899 2.1991245158 0 -1.7810223161 1.5744072245 -0.6643790195 0 -0.1434589643 -0.0756605679 1.5050577278 0 0.5831473166 1.6017522966 -1.1304359987 0 -0.9510373601 3.7196358279 2.0367109114 0 -2.3210755079 0.1858156728 -0.5786441318 0 0.6606998414 -2.1584861619 0.6553905204 0 1.4700225495 -2.613376533 -0.5435425536 0 -2.106672825 -0.9566928776 -1.2878112454 0 1.4287438388 -4.144211928 -0.7116563127 0 2.328397119 3.0432191539 0.0333161989 0 3.0400241588 1.2985260413 -1.1419584488 0 -2.8945708928 -1.9816845082 -0.6681515723 0 -3.5363539155 -1.391368925 0.3740854857 0 3.690246585 2.9735254301 0.0400956213 0 0.0731354817 -4.6467945682 -1.1246368595 0 -0.6917157495 -5.4762493524 -0.4167440158 0 0.8973338103 1.744241156 1.4683525835 0 -2.0843576202 1.8648829504 2.0729806596 0 -0.7650705039 1.918588606 3.2136665682 0 -1.7988193655 1.9193272377 -1.6955314268 0 -2.4146739385 2.2414674842 -0.0817029121 0 0.0661422185 4.0698406991 2.2367272738 0 -1.2245504308 4.0407612201 1.0277984096 0 -1.6211908313 4.222246141 2.7391398565 0 -0.3709604921 -2.5103583685 0.612568775 0 1.1064656356 -2.4848442789 1.5983066771 0 2.5062677977 -2.2832049012 -0.4261739688 0 1.0736537232 -2.1308797111 -1.4431108386 0 -1.4515157402 -1.0547943119 -2.1389062229 0 1.7452090633 -4.6318500907 0.2171186585 0 2.1594038924 -4.4181879784 -1.4815063618 0 1.6308899659 3.7492794391 0.4503554216 0 2.9842249531 0.4099545967 -1.750259977 0 -2.9632508799 -3.0191688265 -0.9559938773 0 -4.2267157879 -1.7464912732 1.1220759524 0 4.3847436425 3.6500271791 0.5141303533 0 -0.2945941477 -4.2702067489 -2.0791829694 0 -1.6661491793 -5.7966919515 -0.7723605122 0 -0.3685101926 -5.8667182214 0.545118838 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/CONF51/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 CONF51 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 2374.2761850029 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 -0.0607624919 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.902028 0.000000 2.252174 3.189327 0.000000 3.519800 4.706908 5.177110 0.000000 2.757164 3.397194 3.510002 2.292950 0.000000 3.239288 5.620413 4.844761 2.284600 2.369155 0.000000 4.527949 7.665778 6.286448 4.105598 4.542168 2.218557 0.000000 2.361690 3.521403 2.446108 3.580379 1.483437 2.881959 4.692610 0.000000 3.712370 3.586392 2.852735 4.807929 2.519028 4.169084 5.937661 1.528595 0.000000 3.567849 2.440249 3.912242 2.732340 1.482857 3.708940 5.913423 2.534262 3.020645 0.000000 1.332790 3.238315 1.211693 4.053513 2.478674 3.647275 5.179891 1.539648 2.550472 3.179747 0.000000 2.899602 4.428462 4.381556 1.221461 1.361923 1.429779 3.579627 2.490168 3.758663 2.409825 3.207413 0.000000 4.905982 4.686236 4.365120 5.155178 3.037304 4.348840 6.048481 2.545676 1.528279 3.547783 3.916518 4.107307 0.000000 3.321326 1.375226 3.466323 3.381052 2.502831 4.586382 6.664455 3.121283 3.659654 1.492379 3.025260 3.277783 4.604886 0.000000 1.457030 4.397813 2.715997 4.513279 4.107380 4.514417 5.484166 3.734216 4.934504 4.651698 2.388884 4.163482 6.249645 3.988681 0.000000 2.390623 5.412124 4.187319 4.376220 4.731711 4.592805 5.217164 4.714155 6.090478 5.302964 3.638693 4.347218 7.254398 4.712657 1.516367 0.000000 3.361562 2.234551 3.945445 3.484357 3.371284 4.991105 6.871109 4.015359 4.822248 2.627010 3.525698 3.715581 5.852862 1.361695 3.588689 4.011395 0.000000 3.777205 6.277010 5.176916 5.717627 6.165198 6.117939 6.595968 6.122657 7.411397 6.558006 4.892724 5.822930 8.663543 5.729570 2.530181 1.540592 4.794935 0.000000 4.150013 6.360514 5.340264 3.510008 3.026443 1.391297 2.260397 3.173731 4.103037 4.419447 4.243054 2.545200 3.902028 5.491525 5.497811 5.750361 6.116741 7.281725 0.000000 3.589902 6.585479 5.530807 2.882638 3.583968 1.373623 1.310008 3.971974 5.361056 4.852492 4.362299 2.475545 5.647502 5.504256 4.565368 4.257463 5.621012 5.692520 2.220729 0.000000 3.979195 2.234395 3.984107 4.889481 4.500647 6.209941 8.009300 4.803196 5.396805 3.726365 3.990537 5.014903 6.602928 2.243873 3.797759 4.411829 1.433656 4.834198 7.281559 6.797330 0.000000 4.243177 1.365418 3.532510 5.433937 4.464701 6.484152 8.395908 4.519538 4.734659 3.599365 3.810764 5.309675 5.964106 2.207285 4.275846 5.234420 2.234912 5.780067 7.360503 7.265168 1.358903 0.000000 4.810782 7.546065 6.181355 4.385088 4.270027 2.190721 1.386873 4.287180 5.268779 5.691098 5.112822 3.592488 5.107315 6.655085 5.991184 6.040157 7.128410 7.506112 1.363648 2.150736 8.271369 8.449119 0.000000 4.354855 5.844194 5.410352 6.022790 6.456311 6.863592 7.690762 6.539660 7.696991 6.507925 5.278018 6.269329 9.002233 5.420745 3.115350 2.534512 4.288944 1.503601 8.097121 6.644514 4.014782 5.086490 8.515243 0.000000 5.066628 6.023984 5.610004 7.069185 7.210299 7.878762 8.793213 7.139602 8.121097 7.138604 5.758495 7.227222 9.521082 5.894065 3.739793 3.589600 4.815314 2.521437 9.050137 7.768488 4.138570 5.040201 9.529375 1.331955 0.000000 2.598354 4.599020 3.030953 3.819553 2.091275 2.423770 3.883332 1.089525 2.133479 3.427970 2.096816 2.621587 2.764361 4.120321 3.993518 4.833687 4.890352 6.301485 2.407201 3.406392 5.729373 5.539590 3.369187 6.946095 7.629820 0.000000 4.013410 2.764536 2.845971 5.051698 2.826199 4.875697 6.794993 2.164594 1.092100 2.769391 2.802737 4.176925 2.173899 3.147446 5.072711 6.287656 4.388247 7.497020 5.002111 6.075844 4.792320 3.949394 6.221556 7.568453 7.875938 3.044768 0.000000 3.940208 4.190646 2.670792 5.659838 3.422373 4.759825 6.255381 2.117895 1.092616 4.023662 2.698662 4.559529 2.159532 4.450312 5.019974 6.296902 5.507308 7.548413 4.577004 5.816760 5.900459 5.167112 5.570843 7.913768 8.238258 2.416631 1.744869 0.000000 4.270507 3.241664 4.935994 2.366867 2.079068 3.831889 6.008835 3.421248 3.975449 1.087457 4.118733 2.468593 4.229596 2.127264 5.310803 5.705945 2.921045 6.939141 4.613671 4.909811 4.180200 4.273529 5.852656 6.851576 7.586536 4.160536 3.779706 5.016858 0.000000 4.302996 2.497613 4.143148 3.704847 2.095372 4.379463 6.577528 2.765539 2.656253 1.089034 3.611829 3.239754 2.968988 2.116935 5.418563 6.234876 3.431879 7.479679 4.811731 5.636223 4.290599 3.829283 6.149862 7.397639 7.914796 3.690434 2.212145 3.699311 1.757127 0.000000 5.067899 5.570504 4.767895 5.337775 3.400012 4.078522 5.462318 2.812492 2.176898 4.249191 4.214790 4.206726 1.094214 5.358244 6.453385 7.373342 6.512260 8.832911 3.320658 5.285799 7.336559 6.802369 4.377354 9.342299 9.936956 2.586444 3.084364 2.504638 4.854426 3.856490 0.000000 5.112404 4.598489 4.887485 4.622606 2.744869 4.151342 6.020306 2.829161 2.185576 3.042372 4.282693 3.724851 1.093543 4.317827 6.490264 7.348972 5.578058 8.778352 3.821979 5.514916 6.475729 5.939681 5.125405 9.043815 9.640752 3.157607 2.562444 3.081032 3.499542 2.425870 1.768684 0.000000 5.815585 5.116812 4.937605 6.174606 4.037342 5.439901 7.089635 3.488937 2.165403 4.315152 4.709422 5.167176 1.093220 5.271651 7.089625 8.188855 6.578255 9.550273 4.930602 6.733349 7.191654 6.385453 6.087324 9.821374 10.241306 3.754780 2.493081 2.502989 5.000130 3.536984 1.767127 1.766055 0.000000 2.073286 3.743039 2.625221 4.812508 4.308099 5.188431 6.413838 4.011825 5.020332 4.506016 2.603084 4.567039 6.416970 3.534302 1.090858 2.176333 3.006330 2.768029 6.201958 5.405625 2.878949 3.365817 6.847927 2.789169 3.155769 4.521344 4.920495 5.151369 5.195019 5.219064 6.791757 6.619532 7.170310 0.000000 2.081529 5.073512 2.744875 5.438380 4.807513 5.074421 5.774731 4.131354 5.196927 5.471276 2.715727 4.941677 6.551419 4.859998 1.092844 2.176284 4.581395 2.862393 5.873823 5.055847 4.625829 4.924447 6.236806 3.627151 4.030185 4.236247 5.415422 5.049976 6.219870 6.128530 6.667364 6.952887 7.329848 1.776265 0.000000 2.662478 6.185551 4.617332 4.520169 4.948229 4.290560 4.470251 4.861034 6.300513 5.772241 3.952715 4.391727 7.352065 5.424256 2.142769 1.093889 4.876605 2.169310 5.349165 3.691347 5.414658 6.160281 5.408551 3.463313 4.519150 4.732676 6.672799 6.450206 6.148684 6.693802 7.307971 7.485024 8.329227 3.067414 2.469540 0.000000 2.554275 5.109674 4.511633 3.553950 4.310588 4.231538 5.092322 4.633685 6.048020 4.741809 3.794336 3.777685 7.101906 4.199829 2.138925 1.095050 3.393716 2.171318 5.524990 3.964610 4.045940 5.010115 5.924644 2.726223 3.919369 4.850182 6.188865 6.439307 4.971820 5.756673 7.280468 7.033938 8.069425 2.541010 3.062121 1.763447 0.000000 3.489233 3.273709 4.614229 2.959907 3.561333 4.726942 6.464368 4.414136 5.439956 3.032409 3.993518 3.494868 6.362503 2.174779 3.672558 3.675561 1.078526 4.458412 5.983311 5.167780 2.259348 3.282523 6.885719 4.031844 4.805456 5.134590 5.163816 6.161351 3.026979 4.003136 6.907339 6.003684 7.188274 3.294978 4.749218 4.484027 2.831708 0.000000 4.102586 6.734911 5.198827 6.537276 6.715551 6.655743 6.987626 6.440117 7.647514 7.192286 5.097521 6.482599 8.962588 6.354354 2.736014 2.174527 5.532503 1.095703 7.699388 6.220370 5.416146 6.198408 7.852149 2.143913 2.655823 6.552787 7.766424 7.628175 7.690012 8.039678 9.089417 9.202764 9.802462 3.022463 2.631598 2.551308 3.076069 5.344645 0.000000 4.535319 7.168355 6.156379 5.994832 6.774580 6.422828 6.641136 6.858949 8.229101 7.218438 5.751546 6.232778 9.395577 6.487427 3.452346 2.147642 5.497170 1.096173 7.615500 5.794101 5.669282 6.711670 7.700401 2.128881 3.222126 6.947663 8.373821 8.411417 7.475121 8.199552 9.500191 9.449951 10.332660 3.798382 3.785729 2.406698 2.532214 4.978286 1.761402 0.000000 4.562993 6.160340 5.347332 3.904136 2.928067 2.162633 3.320262 3.008435 3.557394 4.196885 4.346364 2.865055 3.030470 5.419884 5.990409 6.441824 6.255939 7.981124 1.076550 3.244582 7.387476 7.289204 2.238539 8.683390 9.552839 2.365291 4.470674 4.089981 4.440322 4.350077 2.396314 2.927788 4.004780 6.573947 6.360590 6.158365 6.202580 6.267745 8.385154 8.409455 0.000000 3.518951 6.582915 5.676355 2.776023 3.943165 2.144166 2.139728 4.444505 5.926195 5.024208 4.540410 2.751316 6.386034 5.437751 4.216967 3.590196 5.291392 4.923277 3.247358 1.078287 6.438256 7.090526 3.205579 5.868267 7.066697 4.061392 6.513410 6.401075 5.015846 5.940255 6.148662 6.214029 7.476505 5.036711 4.808195 3.038874 3.193816 4.687465 5.552075 4.905458 4.222004 0.000000 4.570191 3.274671 4.681139 5.595147 5.452774 6.965831 8.617985 5.729343 6.393516 4.752225 4.761538 5.827545 7.643087 3.290396 4.058368 4.470872 2.257794 4.540379 8.107578 7.397052 1.078862 2.178828 9.009640 3.449239 3.389382 6.593303 5.813872 6.826384 5.127530 5.360934 8.344144 7.536652 8.239735 3.072336 4.834516 5.544185 4.162084 2.746524 5.113368 5.336198 8.300352 6.911021 0.000000 5.004421 2.078317 3.873633 6.478887 5.337520 7.398899 9.281139 5.195863 5.179766 4.494575 4.428469 6.278481 6.437792 3.202768 4.926902 5.998217 3.305438 6.410605 8.191229 8.197774 2.243845 1.078054 9.280492 5.652274 5.364260 6.209751 4.305339 5.458072 5.222243 4.542730 7.314424 6.520290 6.710401 3.963577 5.405070 6.929517 5.901005 4.337532 6.693887 7.395886 8.060164 8.055944 2.744891 0.000000 5.740668 8.450782 6.940280 5.431672 5.192529 3.246976 2.158678 5.076371 5.874443 6.611638 5.947042 4.620840 5.549203 7.626462 6.901252 6.988884 8.161333 8.425595 2.197262 3.174974 9.279137 9.390371 1.079208 9.492775 10.484555 4.087125 6.889559 6.066792 6.790757 6.969300 4.668394 5.646300 6.430346 7.783107 7.039829 6.294131 6.943558 7.952099 8.697405 8.604115 2.756380 4.193684 10.031573 10.180827 0.000000 4.577069 5.699286 5.793025 5.571062 6.287691 6.740763 7.696622 6.614919 7.796729 6.194405 5.519406 6.012525 9.011608 5.119998 3.584668 2.866557 3.858662 2.203610 8.051642 6.558114 3.740083 4.981490 8.534750 1.090047 2.091877 7.083734 7.621223 8.157009 6.381239 7.133482 9.397532 8.921342 9.853824 3.216897 4.321391 3.811226 2.617902 3.417735 3.092666 2.530064 8.626599 5.723876 3.154105 5.663813 9.557802 0.000000 5.766620 6.053965 6.136541 7.500194 7.651318 8.536002 9.612751 7.672934 8.556145 7.372785 6.343140 7.741094 9.948003 6.021366 4.548543 4.474531 4.887263 3.508951 9.733938 8.522135 4.009259 4.921268 10.308626 2.114586 1.085664 8.273930 8.183556 8.730745 7.772181 8.102426 10.459632 10.010548 10.616580 3.794144 4.927047 5.465666 4.625430 4.939545 3.738086 4.127713 10.173056 7.816951 3.070965 5.152622 11.291982 2.432921 0.000000 5.263642 6.454373 5.572920 7.701009 7.625277 8.244523 9.036112 7.347506 8.266411 7.669969 5.874392 7.713053 9.719175 6.458213 3.849989 3.892251 5.521702 2.788662 9.323209 8.112032 4.790250 5.485730 9.740558 2.114556 1.087248 7.770549 8.065739 8.239503 8.227320 8.385843 10.088888 9.956100 10.400487 3.357038 3.836904 4.695671 4.470949 5.615292 2.469877 3.549056 9.822117 7.477046 4.134556 5.674055 10.637802 3.072665 1.850547 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929561 0.1901733 0.1432339 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28988405419 -1165.28988405 1 1.160434726181e+03 -7.464864090713e+03 2.764921824001e+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 4.6234 268.17 0.0386 0.000 92 93 0.70018 -1165.11997819 2 Singlet-A 4.9604 249.95 0.0377 0.000 91 93 0.69109 3 Singlet-A 5.2300 237.06 0.0763 0.000 89 93 0.50867 89 94 0.16548 90 93 -0.20505 92 94 0.30518 4 Singlet-A 5.3409 232.14 0.0358 0.000 89 93 -0.25325 90 93 0.13028 92 94 0.57156 92 95 -0.18323 92 96 -0.15062 5 Singlet-A 5.5934 221.66 0.0044 0.000 87 93 -0.20941 89 93 0.27012 90 93 0.58605 6 Singlet-A 5.6151 220.80 0.0050 0.000 83 93 -0.12945 85 93 -0.19373 86 93 -0.12380 87 93 0.46943 89 94 0.15709 90 93 0.29721 91 94 0.17852 7 Singlet-A 5.6699 218.67 0.1100 0.000 92 94 0.20525 92 95 0.64681 8 Singlet-A 5.7752 214.68 0.0338 0.000 87 93 -0.23112 91 94 0.62824 91 95 -0.11448 9 Singlet-A 5.8148 213.22 0.1548 0.000 85 93 0.11656 86 93 0.14927 87 93 0.17243 88 93 -0.11292 89 93 0.14880 89 94 -0.25003 89 95 0.12113 90 94 0.10165 91 94 0.14257 92 95 -0.13824 92 96 0.42075 92 97 0.19753 10 Singlet-A 5.8542 211.79 0.0005 0.000 86 93 -0.12439 89 94 0.12435 92 97 0.57721 92 98 -0.14674 92 100 -0.22727 PT66640.300S Wed Jan 12 06:13:52 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2898841 RMSD=4.853e-09 PG=C01 [X(C18H23N3O4)] 0 0.6426099482 -0.7017960121 0.62962748 0 -3.2033504483 -0.0690816158 0.4450081452 0 -0.7463413454 -0.6254494444 2.4008624059 0 0.394549068 1.2541928816 -2.2861173472 0 -0.3867458995 1.7237760032 -0.1821478214 0 1.9078543961 1.9549243877 -0.7246182353 0 4.1246801236 1.8755992376 -0.6873943199 0 -0.1268663306 1.4428018632 1.2510662081 0 -1.0537675952 2.2034881899 2.1991245158 0 -1.7810223161 1.5744072245 -0.6643790195 0 -0.1434589643 -0.0756605679 1.5050577278 0 0.5831473166 1.6017522966 -1.1304359987 0 -0.9510373601 3.7196358279 2.0367109114 0 -2.3210755079 0.1858156728 -0.5786441318 0 0.6606998414 -2.1584861619 0.6553905204 0 1.4700225495 -2.613376533 -0.5435425536 0 -2.106672825 -0.9566928776 -1.2878112454 0 1.4287438388 -4.144211928 -0.7116563127 0 2.328397119 3.0432191539 0.0333161989 0 3.0400241588 1.2985260413 -1.1419584488 0 -2.8945708928 -1.9816845082 -0.6681515723 0 -3.5363539155 -1.391368925 0.3740854857 0 3.690246585 2.9735254301 0.0400956213 0 0.0731354817 -4.6467945682 -1.1246368595 0 -0.6917157495 -5.4762493524 -0.4167440158 0 0.8973338103 1.744241156 1.4683525835 0 -2.0843576202 1.8648829504 2.0729806596 0 -0.7650705039 1.918588606 3.2136665682 0 -1.7988193655 1.9193272377 -1.6955314268 0 -2.4146739385 2.2414674842 -0.0817029121 0 0.0661422185 4.0698406991 2.2367272738 0 -1.2245504308 4.0407612201 1.0277984096 0 -1.6211908313 4.222246141 2.7391398565 0 -0.3709604921 -2.5103583685 0.612568775 0 1.1064656356 -2.4848442789 1.5983066771 0 2.5062677977 -2.2832049012 -0.4261739688 0 1.0736537232 -2.1308797111 -1.4431108386 0 -1.4515157402 -1.0547943119 -2.1389062229 0 1.7452090633 -4.6318500907 0.2171186585 0 2.1594038924 -4.4181879784 -1.4815063618 0 1.6308899659 3.7492794391 0.4503554216 0 2.9842249531 0.4099545967 -1.750259977 0 -2.9632508799 -3.0191688265 -0.9559938773 0 -4.2267157879 -1.7464912732 1.1220759524 0 4.3847436425 3.6500271791 0.5141303533 0 -0.2945941477 -4.2702067489 -2.0791829694 0 -1.6661491793 -5.7966919515 -0.7723605122 0 -0.3685101926 -5.8667182214 0.545118838 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/CONF51/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 CONF51 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 2374.2761850029 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 -0.0607624919 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.902028 0.000000 2.252174 3.189327 0.000000 3.519800 4.706908 5.177110 0.000000 2.757164 3.397194 3.510002 2.292950 0.000000 3.239288 5.620413 4.844761 2.284600 2.369155 0.000000 4.527949 7.665778 6.286448 4.105598 4.542168 2.218557 0.000000 2.361690 3.521403 2.446108 3.580379 1.483437 2.881959 4.692610 0.000000 3.712370 3.586392 2.852735 4.807929 2.519028 4.169084 5.937661 1.528595 0.000000 3.567849 2.440249 3.912242 2.732340 1.482857 3.708940 5.913423 2.534262 3.020645 0.000000 1.332790 3.238315 1.211693 4.053513 2.478674 3.647275 5.179891 1.539648 2.550472 3.179747 0.000000 2.899602 4.428462 4.381556 1.221461 1.361923 1.429779 3.579627 2.490168 3.758663 2.409825 3.207413 0.000000 4.905982 4.686236 4.365120 5.155178 3.037304 4.348840 6.048481 2.545676 1.528279 3.547783 3.916518 4.107307 0.000000 3.321326 1.375226 3.466323 3.381052 2.502831 4.586382 6.664455 3.121283 3.659654 1.492379 3.025260 3.277783 4.604886 0.000000 1.457030 4.397813 2.715997 4.513279 4.107380 4.514417 5.484166 3.734216 4.934504 4.651698 2.388884 4.163482 6.249645 3.988681 0.000000 2.390623 5.412124 4.187319 4.376220 4.731711 4.592805 5.217164 4.714155 6.090478 5.302964 3.638693 4.347218 7.254398 4.712657 1.516367 0.000000 3.361562 2.234551 3.945445 3.484357 3.371284 4.991105 6.871109 4.015359 4.822248 2.627010 3.525698 3.715581 5.852862 1.361695 3.588689 4.011395 0.000000 3.777205 6.277010 5.176916 5.717627 6.165198 6.117939 6.595968 6.122657 7.411397 6.558006 4.892724 5.822930 8.663543 5.729570 2.530181 1.540592 4.794935 0.000000 4.150013 6.360514 5.340264 3.510008 3.026443 1.391297 2.260397 3.173731 4.103037 4.419447 4.243054 2.545200 3.902028 5.491525 5.497811 5.750361 6.116741 7.281725 0.000000 3.589902 6.585479 5.530807 2.882638 3.583968 1.373623 1.310008 3.971974 5.361056 4.852492 4.362299 2.475545 5.647502 5.504256 4.565368 4.257463 5.621012 5.692520 2.220729 0.000000 3.979195 2.234395 3.984107 4.889481 4.500647 6.209941 8.009300 4.803196 5.396805 3.726365 3.990537 5.014903 6.602928 2.243873 3.797759 4.411829 1.433656 4.834198 7.281559 6.797330 0.000000 4.243177 1.365418 3.532510 5.433937 4.464701 6.484152 8.395908 4.519538 4.734659 3.599365 3.810764 5.309675 5.964106 2.207285 4.275846 5.234420 2.234912 5.780067 7.360503 7.265168 1.358903 0.000000 4.810782 7.546065 6.181355 4.385088 4.270027 2.190721 1.386873 4.287180 5.268779 5.691098 5.112822 3.592488 5.107315 6.655085 5.991184 6.040157 7.128410 7.506112 1.363648 2.150736 8.271369 8.449119 0.000000 4.354855 5.844194 5.410352 6.022790 6.456311 6.863592 7.690762 6.539660 7.696991 6.507925 5.278018 6.269329 9.002233 5.420745 3.115350 2.534512 4.288944 1.503601 8.097121 6.644514 4.014782 5.086490 8.515243 0.000000 5.066628 6.023984 5.610004 7.069185 7.210299 7.878762 8.793213 7.139602 8.121097 7.138604 5.758495 7.227222 9.521082 5.894065 3.739793 3.589600 4.815314 2.521437 9.050137 7.768488 4.138570 5.040201 9.529375 1.331955 0.000000 2.598354 4.599020 3.030953 3.819553 2.091275 2.423770 3.883332 1.089525 2.133479 3.427970 2.096816 2.621587 2.764361 4.120321 3.993518 4.833687 4.890352 6.301485 2.407201 3.406392 5.729373 5.539590 3.369187 6.946095 7.629820 0.000000 4.013410 2.764536 2.845971 5.051698 2.826199 4.875697 6.794993 2.164594 1.092100 2.769391 2.802737 4.176925 2.173899 3.147446 5.072711 6.287656 4.388247 7.497020 5.002111 6.075844 4.792320 3.949394 6.221556 7.568453 7.875938 3.044768 0.000000 3.940208 4.190646 2.670792 5.659838 3.422373 4.759825 6.255381 2.117895 1.092616 4.023662 2.698662 4.559529 2.159532 4.450312 5.019974 6.296902 5.507308 7.548413 4.577004 5.816760 5.900459 5.167112 5.570843 7.913768 8.238258 2.416631 1.744869 0.000000 4.270507 3.241664 4.935994 2.366867 2.079068 3.831889 6.008835 3.421248 3.975449 1.087457 4.118733 2.468593 4.229596 2.127264 5.310803 5.705945 2.921045 6.939141 4.613671 4.909811 4.180200 4.273529 5.852656 6.851576 7.586536 4.160536 3.779706 5.016858 0.000000 4.302996 2.497613 4.143148 3.704847 2.095372 4.379463 6.577528 2.765539 2.656253 1.089034 3.611829 3.239754 2.968988 2.116935 5.418563 6.234876 3.431879 7.479679 4.811731 5.636223 4.290599 3.829283 6.149862 7.397639 7.914796 3.690434 2.212145 3.699311 1.757127 0.000000 5.067899 5.570504 4.767895 5.337775 3.400012 4.078522 5.462318 2.812492 2.176898 4.249191 4.214790 4.206726 1.094214 5.358244 6.453385 7.373342 6.512260 8.832911 3.320658 5.285799 7.336559 6.802369 4.377354 9.342299 9.936956 2.586444 3.084364 2.504638 4.854426 3.856490 0.000000 5.112404 4.598489 4.887485 4.622606 2.744869 4.151342 6.020306 2.829161 2.185576 3.042372 4.282693 3.724851 1.093543 4.317827 6.490264 7.348972 5.578058 8.778352 3.821979 5.514916 6.475729 5.939681 5.125405 9.043815 9.640752 3.157607 2.562444 3.081032 3.499542 2.425870 1.768684 0.000000 5.815585 5.116812 4.937605 6.174606 4.037342 5.439901 7.089635 3.488937 2.165403 4.315152 4.709422 5.167176 1.093220 5.271651 7.089625 8.188855 6.578255 9.550273 4.930602 6.733349 7.191654 6.385453 6.087324 9.821374 10.241306 3.754780 2.493081 2.502989 5.000130 3.536984 1.767127 1.766055 0.000000 2.073286 3.743039 2.625221 4.812508 4.308099 5.188431 6.413838 4.011825 5.020332 4.506016 2.603084 4.567039 6.416970 3.534302 1.090858 2.176333 3.006330 2.768029 6.201958 5.405625 2.878949 3.365817 6.847927 2.789169 3.155769 4.521344 4.920495 5.151369 5.195019 5.219064 6.791757 6.619532 7.170310 0.000000 2.081529 5.073512 2.744875 5.438380 4.807513 5.074421 5.774731 4.131354 5.196927 5.471276 2.715727 4.941677 6.551419 4.859998 1.092844 2.176284 4.581395 2.862393 5.873823 5.055847 4.625829 4.924447 6.236806 3.627151 4.030185 4.236247 5.415422 5.049976 6.219870 6.128530 6.667364 6.952887 7.329848 1.776265 0.000000 2.662478 6.185551 4.617332 4.520169 4.948229 4.290560 4.470251 4.861034 6.300513 5.772241 3.952715 4.391727 7.352065 5.424256 2.142769 1.093889 4.876605 2.169310 5.349165 3.691347 5.414658 6.160281 5.408551 3.463313 4.519150 4.732676 6.672799 6.450206 6.148684 6.693802 7.307971 7.485024 8.329227 3.067414 2.469540 0.000000 2.554275 5.109674 4.511633 3.553950 4.310588 4.231538 5.092322 4.633685 6.048020 4.741809 3.794336 3.777685 7.101906 4.199829 2.138925 1.095050 3.393716 2.171318 5.524990 3.964610 4.045940 5.010115 5.924644 2.726223 3.919369 4.850182 6.188865 6.439307 4.971820 5.756673 7.280468 7.033938 8.069425 2.541010 3.062121 1.763447 0.000000 3.489233 3.273709 4.614229 2.959907 3.561333 4.726942 6.464368 4.414136 5.439956 3.032409 3.993518 3.494868 6.362503 2.174779 3.672558 3.675561 1.078526 4.458412 5.983311 5.167780 2.259348 3.282523 6.885719 4.031844 4.805456 5.134590 5.163816 6.161351 3.026979 4.003136 6.907339 6.003684 7.188274 3.294978 4.749218 4.484027 2.831708 0.000000 4.102586 6.734911 5.198827 6.537276 6.715551 6.655743 6.987626 6.440117 7.647514 7.192286 5.097521 6.482599 8.962588 6.354354 2.736014 2.174527 5.532503 1.095703 7.699388 6.220370 5.416146 6.198408 7.852149 2.143913 2.655823 6.552787 7.766424 7.628175 7.690012 8.039678 9.089417 9.202764 9.802462 3.022463 2.631598 2.551308 3.076069 5.344645 0.000000 4.535319 7.168355 6.156379 5.994832 6.774580 6.422828 6.641136 6.858949 8.229101 7.218438 5.751546 6.232778 9.395577 6.487427 3.452346 2.147642 5.497170 1.096173 7.615500 5.794101 5.669282 6.711670 7.700401 2.128881 3.222126 6.947663 8.373821 8.411417 7.475121 8.199552 9.500191 9.449951 10.332660 3.798382 3.785729 2.406698 2.532214 4.978286 1.761402 0.000000 4.562993 6.160340 5.347332 3.904136 2.928067 2.162633 3.320262 3.008435 3.557394 4.196885 4.346364 2.865055 3.030470 5.419884 5.990409 6.441824 6.255939 7.981124 1.076550 3.244582 7.387476 7.289204 2.238539 8.683390 9.552839 2.365291 4.470674 4.089981 4.440322 4.350077 2.396314 2.927788 4.004780 6.573947 6.360590 6.158365 6.202580 6.267745 8.385154 8.409455 0.000000 3.518951 6.582915 5.676355 2.776023 3.943165 2.144166 2.139728 4.444505 5.926195 5.024208 4.540410 2.751316 6.386034 5.437751 4.216967 3.590196 5.291392 4.923277 3.247358 1.078287 6.438256 7.090526 3.205579 5.868267 7.066697 4.061392 6.513410 6.401075 5.015846 5.940255 6.148662 6.214029 7.476505 5.036711 4.808195 3.038874 3.193816 4.687465 5.552075 4.905458 4.222004 0.000000 4.570191 3.274671 4.681139 5.595147 5.452774 6.965831 8.617985 5.729343 6.393516 4.752225 4.761538 5.827545 7.643087 3.290396 4.058368 4.470872 2.257794 4.540379 8.107578 7.397052 1.078862 2.178828 9.009640 3.449239 3.389382 6.593303 5.813872 6.826384 5.127530 5.360934 8.344144 7.536652 8.239735 3.072336 4.834516 5.544185 4.162084 2.746524 5.113368 5.336198 8.300352 6.911021 0.000000 5.004421 2.078317 3.873633 6.478887 5.337520 7.398899 9.281139 5.195863 5.179766 4.494575 4.428469 6.278481 6.437792 3.202768 4.926902 5.998217 3.305438 6.410605 8.191229 8.197774 2.243845 1.078054 9.280492 5.652274 5.364260 6.209751 4.305339 5.458072 5.222243 4.542730 7.314424 6.520290 6.710401 3.963577 5.405070 6.929517 5.901005 4.337532 6.693887 7.395886 8.060164 8.055944 2.744891 0.000000 5.740668 8.450782 6.940280 5.431672 5.192529 3.246976 2.158678 5.076371 5.874443 6.611638 5.947042 4.620840 5.549203 7.626462 6.901252 6.988884 8.161333 8.425595 2.197262 3.174974 9.279137 9.390371 1.079208 9.492775 10.484555 4.087125 6.889559 6.066792 6.790757 6.969300 4.668394 5.646300 6.430346 7.783107 7.039829 6.294131 6.943558 7.952099 8.697405 8.604115 2.756380 4.193684 10.031573 10.180827 0.000000 4.577069 5.699286 5.793025 5.571062 6.287691 6.740763 7.696622 6.614919 7.796729 6.194405 5.519406 6.012525 9.011608 5.119998 3.584668 2.866557 3.858662 2.203610 8.051642 6.558114 3.740083 4.981490 8.534750 1.090047 2.091877 7.083734 7.621223 8.157009 6.381239 7.133482 9.397532 8.921342 9.853824 3.216897 4.321391 3.811226 2.617902 3.417735 3.092666 2.530064 8.626599 5.723876 3.154105 5.663813 9.557802 0.000000 5.766620 6.053965 6.136541 7.500194 7.651318 8.536002 9.612751 7.672934 8.556145 7.372785 6.343140 7.741094 9.948003 6.021366 4.548543 4.474531 4.887263 3.508951 9.733938 8.522135 4.009259 4.921268 10.308626 2.114586 1.085664 8.273930 8.183556 8.730745 7.772181 8.102426 10.459632 10.010548 10.616580 3.794144 4.927047 5.465666 4.625430 4.939545 3.738086 4.127713 10.173056 7.816951 3.070965 5.152622 11.291982 2.432921 0.000000 5.263642 6.454373 5.572920 7.701009 7.625277 8.244523 9.036112 7.347506 8.266411 7.669969 5.874392 7.713053 9.719175 6.458213 3.849989 3.892251 5.521702 2.788662 9.323209 8.112032 4.790250 5.485730 9.740558 2.114556 1.087248 7.770549 8.065739 8.239503 8.227320 8.385843 10.088888 9.956100 10.400487 3.357038 3.836904 4.695671 4.470949 5.615292 2.469877 3.549056 9.822117 7.477046 4.134556 5.674055 10.637802 3.072665 1.850547 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929561 0.1901733 0.1432339 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= 1.50D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.15D-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= 1318 1315 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29621636421 -1165.36890214052 -0.072685776305 -1165.36891325291 -0.000011112394 -1165.36921439353 -0.000301140615 -1165.36925992542 -0.000045531895 -1165.36926562455 -0.000005699128 -1165.36926598934 -0.000000364790 -1165.36926602767 -0.000000038327 -1165.36926603005 -0.000000002380 -1165.36926603033 -0.000000000279 -1165.36926603006 0.000000000264 -1165.36926603 11 1.160090275148e+03 -7.464964152662e+03 2.765286955008e+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. PT57345.300S Wed Jan 12 06:48:05 2022 GINC-CIBELES2-330 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF51 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.369266 RMSD=3.683e-09 Dipole=-1.1912449,0.1040327,0.7634248 Quadrupole=-10.1231418,16.1063496,-5.9832078,-5.7032965,6.1155233,9.3053056 PG=C01 [X(C18H23N3O4)] 0 0.6426099482 -0.7017960121 0.62962748 0 -3.2033504483 -0.0690816158 0.4450081452 0 -0.7463413454 -0.6254494444 2.4008624059 0 0.394549068 1.2541928816 -2.2861173472 0 -0.3867458995 1.7237760032 -0.1821478214 0 1.9078543961 1.9549243877 -0.7246182353 0 4.1246801236 1.8755992376 -0.6873943199 0 -0.1268663306 1.4428018632 1.2510662081 0 -1.0537675952 2.2034881899 2.1991245158 0 -1.7810223161 1.5744072245 -0.6643790195 0 -0.1434589643 -0.0756605679 1.5050577278 0 0.5831473166 1.6017522966 -1.1304359987 0 -0.9510373601 3.7196358279 2.0367109114 0 -2.3210755079 0.1858156728 -0.5786441318 0 0.6606998414 -2.1584861619 0.6553905204 0 1.4700225495 -2.613376533 -0.5435425536 0 -2.106672825 -0.9566928776 -1.2878112454 0 1.4287438388 -4.144211928 -0.7116563127 0 2.328397119 3.0432191539 0.0333161989 0 3.0400241588 1.2985260413 -1.1419584488 0 -2.8945708928 -1.9816845082 -0.6681515723 0 -3.5363539155 -1.391368925 0.3740854857 0 3.690246585 2.9735254301 0.0400956213 0 0.0731354817 -4.6467945682 -1.1246368595 0 -0.6917157495 -5.4762493524 -0.4167440158 0 0.8973338103 1.744241156 1.4683525835 0 -2.0843576202 1.8648829504 2.0729806596 0 -0.7650705039 1.918588606 3.2136665682 0 -1.7988193655 1.9193272377 -1.6955314268 0 -2.4146739385 2.2414674842 -0.0817029121 0 0.0661422185 4.0698406991 2.2367272738 0 -1.2245504308 4.0407612201 1.0277984096 0 -1.6211908313 4.222246141 2.7391398565 0 -0.3709604921 -2.5103583685 0.612568775 0 1.1064656356 -2.4848442789 1.5983066771 0 2.5062677977 -2.2832049012 -0.4261739688 0 1.0736537232 -2.1308797111 -1.4431108386 0 -1.4515157402 -1.0547943119 -2.1389062229 0 1.7452090633 -4.6318500907 0.2171186585 0 2.1594038924 -4.4181879784 -1.4815063618 0 1.6308899659 3.7492794391 0.4503554216 0 2.9842249531 0.4099545967 -1.750259977 0 -2.9632508799 -3.0191688265 -0.9559938773 0 -4.2267157879 -1.7464912732 1.1220759524 0 4.3847436425 3.6500271791 0.5141303533 0 -0.2945941477 -4.2702067489 -2.0791829694 0 -1.6661491793 -5.7966919515 -0.7723605122 0 -0.3685101926 -5.8667182214 0.545118838