Gaussian 16 GINC-HORCAJO ALCAMI Optimization CONF9 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 554 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H22BrNO)] C1[X(C15H22BrNO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 290.0705999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5759,1.9678,.6923;-.2795,1.3003,-.8069;-.4166,-.091,.9664;2.3595,-.206,-1.2969;-1.8538,.0333,1.2145;1.7566,.2994,.0252;1.5615,-1.4621,-1.6787;3.8137,-.6188,-1.0563;2.3097,.7967,-2.4476;.2536,.5652,.0074;-2.6357,-.3925,-.0252;-2.1839,1.4504,1.6849;-2.1826,-.9428,2.3483;-2.2891,-1.5732,-.6832;-3.7334,.3217,-.4921;-3.013,-2.0221,-1.7766;-4.4648,-.1281,-1.5859;-4.1084,-1.2999,-2.234;1.9929,-.4412,.7933;.109,-.6572,1.6149;2.0206,-1.9389,-2.5467;.5285,-1.234,-1.9466;1.5515,-2.1982,-.8711;4.4546,.2329,-.8246;3.8986,-1.3362,-.2362;4.2181,-1.0939,-1.9523;2.8591,1.7109,-2.2199;2.7785,.3514,-3.3277;1.2944,1.0744,-2.7218;-2.0408,2.1987,.9069;-3.2161,1.515,2.031;-1.5428,1.7113,2.528;-1.6437,-.6751,3.2602;-1.922,-1.9695,2.0863;-3.2489,-.9147,2.5701;-1.4383,-2.1515,-.3427;-4.0347,1.2433,-.0127;-2.7214,-2.9399,-2.2717;-5.3152,.4461,-1.9315;-4.6768,-1.6501,-3.0862; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461001/Gau-2077825.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461001/" chk=opt-b3lyp-pople.chk #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 CONF9 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 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 78.9183361 15.9949146 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 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 3 0 2 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 -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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 1.9748 1.2197 1.4638 1.3415 1.0087 1.5385 1.5363 1.5307 1.5271 1.5262 1.5292 1.5318 1.5264 1.0928 1.0916 1.0913 1.0927 1.0908 1.0928 1.0918 1.0906 1.0921 1.0877 1.3954 1.3904 1.0889 1.0906 1.0909 1.0925 1.0911 1.0895 1.386 1.0836 1.3906 1.0816 1.3895 1.0828 1.3858 1.0828 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 124.7615 116.7695 118.2841 106.1751 109.0111 114.7749 108.1821 109.4327 109.059 109.9752 110.0468 106.3819 113.4419 108.2715 108.4516 113.9085 105.3841 104.2054 115.6596 107.2619 109.8201 109.6477 112.4444 111.8329 107.1089 107.293 108.275 112.3968 111.646 109.89 107.9094 107.2414 107.5389 112.124 108.9926 112.8289 107.0879 107.9929 107.5607 123.6198 122.9009 113.4787 119.4624 122.2712 118.1872 112.8732 110.9067 109.4248 108.0832 108.0932 107.2654 110.8389 111.75 110.1372 108.2536 107.8511 107.875 121.0851 119.895 119.0192 120.8838 120.579 118.5368 120.2098 119.6391 120.151 120.4054 119.5138 120.0805 119.2279 120.3316 120.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 60.2545 -65.4225 177.2909 -124.7889 109.5341 -7.7524 -3.3278 176.9557 -178.2143 2.0693 -177.6569 -55.3193 67.5814 66.0106 -171.6518 -48.7511 -56.6329 65.7046 -171.3947 -173.1252 67.8325 -54.2397 -56.2359 -175.2782 62.6495 62.4715 -56.5708 -178.643 -67.617 53.8081 173.0413 177.3405 -61.2344 57.9988 58.3961 179.8211 -60.9456 60.4177 178.8018 -61.7858 179.6382 -61.9776 57.4347 -62.2001 56.1841 175.5965 46.4653 -136.8295 170.1862 -13.1086 -69.3858 107.3194 67.9473 -170.6008 -52.4625 -55.7346 65.7173 -176.1444 -176.0606 -54.6087 63.5296 61.8939 -58.9496 -178.8357 -179.9396 59.2168 -60.6692 -56.4486 -177.2921 62.8218 72.2758 -108.0055 -54.4873 125.2315 -176.0263 3.6924 177.1386 -3.1801 0.2991 179.9804 -176.8204 3.4111 -0.075 -179.8435 -0.3136 179.7925 -179.9977 0.1084 -0.1358 -179.9442 179.6373 -0.1711 0.0967 -179.8359 179.9901 0.0574 0.1251 -179.9423 179.9324 -0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 882 574 1806.5814684660 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 554 RedAO= T EigKep= 1.29D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.52D-07 NBFU= 553 Berny optimization. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00329 0.00348 0.00360 0.00392 0.00421 0.00520 0.00872 0.00994 0.01372 0.01792 0.02204 0.02214 0.02230 0.02237 0.02244 0.02253 0.02259 0.02278 0.02663 0.04168 0.04258 0.04686 0.05011 0.05175 0.05331 0.05428 0.05447 0.05485 0.05511 0.05541 0.05627 0.05657 0.05668 0.05684 0.05759 0.05792 0.05950 0.07338 0.10995 0.13552 0.14125 0.15248 0.15481 0.15752 0.15929 0.15990 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16054 0.16093 0.16251 0.16419 0.18750 0.19135 0.21995 0.22004 0.22213 0.23430 0.24408 0.25513 0.26298 0.27537 0.28797 0.28897 0.29336 0.29463 0.29723 0.29799 0.31584 0.31700 0.34448 0.34467 0.34497 0.34520 0.34556 0.34600 0.34625 0.34657 0.34700 0.34723 0.34751 0.34795 0.34836 0.34877 0.35003 0.35320 0.35585 0.35657 0.35672 0.35697 0.35847 0.37598 0.42821 0.43228 0.46244 0.46785 0.47531 0.47663 0.48415 0.57402 0.94683 -9.07599830e-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 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 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 3.80791 2.32176 2.80335 2.55202 1.90870 2.92570 2.92266 2.90777 2.90229 2.90563 2.90421 2.91006 2.89771 2.05758 2.06644 2.06414 2.06857 2.06465 2.06910 2.06654 2.06471 2.06764 2.05915 2.64768 2.63994 2.05989 2.06371 2.06472 2.06850 2.06533 2.06274 2.63076 2.04818 2.63956 2.04521 2.63787 2.05025 2.63193 2.05018 2.04963 2.17916 2.03953 2.06326 1.84987 1.90303 1.98904 1.89825 1.90887 1.91222 1.91311 1.90186 1.85550 1.98527 1.89912 1.90452 1.98787 1.84804 1.78470 2.01844 1.88879 1.92164 1.90729 1.95002 1.94695 1.88127 1.88170 1.89424 1.94770 1.94368 1.91582 1.88807 1.88215 1.88422 1.94294 1.90426 1.95026 1.88321 1.88835 1.89299 2.15681 2.14106 1.98512 2.08174 2.13649 2.06427 1.94738 1.93393 1.90246 1.90052 1.89454 1.88352 1.92915 1.94147 1.91352 1.89926 1.89122 1.88805 2.11381 2.08624 2.08303 2.10806 2.10354 2.07151 2.09688 2.08938 2.09692 2.10182 2.08518 2.09616 2.08150 2.10060 2.10107 1.03670 -1.14614 3.08657 -2.15954 1.94081 -0.10966 -0.03407 3.12788 -3.12033 0.04162 -3.10671 -0.95974 1.20475 1.13577 -3.00044 -0.83595 -1.00661 1.14036 -2.97833 -3.04315 1.15967 -0.96414 -0.99923 -3.07960 1.07977 1.08855 -0.99182 -3.11563 -1.15011 0.96184 3.04748 3.12336 -1.04787 1.03777 1.03767 -3.13357 -1.04793 1.06052 3.13699 -1.05305 3.12720 -1.07952 1.01363 -1.07683 0.99964 3.09279 0.79893 -2.38325 2.93277 -0.24941 -1.22345 1.87755 1.14934 -3.01299 -0.94274 -0.99070 1.13015 -3.08278 -3.11466 -0.99381 1.07644 1.07271 -1.03925 -3.12676 3.13187 1.01991 -1.06760 -0.97600 -3.08795 1.10773 1.24696 -1.91478 -0.97214 2.14930 -3.11940 0.00204 3.11041 -0.04629 0.00772 3.13420 -3.10588 0.04877 -0.00448 -3.13302 -0.00558 3.13223 -3.13209 0.00572 -0.00088 -3.13468 3.12789 -0.00591 0.00005 3.13768 -3.13774 -0.00011 0.00314 -3.13449 3.13689 -0.00074 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00005 3.80784 2.32178 2.80332 2.55203 1.90871 2.92573 2.92268 2.90777 2.90229 2.90566 2.90419 2.91005 2.89777 2.05759 2.06645 2.06415 2.06859 2.06467 2.06912 2.06655 2.06473 2.06766 2.05916 2.64771 2.63993 2.05991 2.06373 2.06474 2.06852 2.06536 2.06275 2.63078 2.04818 2.63958 2.04522 2.63789 2.05025 2.63196 2.05018 2.04963 2.17911 2.03959 2.06328 1.84987 1.90300 1.98911 1.89825 1.90888 1.91219 1.91310 1.90189 1.85551 1.98525 1.89913 1.90451 1.98788 1.84806 1.78471 2.01842 1.88881 1.92159 1.90728 1.95001 1.94696 1.88128 1.88170 1.89422 1.94768 1.94371 1.91582 1.88805 1.88216 1.88422 1.94294 1.90430 1.95026 1.88320 1.88834 1.89298 2.15684 2.14109 1.98507 2.08167 2.13656 2.06427 1.94739 1.93392 1.90249 1.90049 1.89450 1.88356 1.92915 1.94149 1.91351 1.89925 1.89123 1.88804 2.11382 2.08625 2.08301 2.10806 2.10353 2.07152 2.09687 2.08938 2.09693 2.10183 2.08517 2.09617 2.08150 2.10060 2.10108 1.03662 -1.14620 3.08651 -2.15879 1.94157 -0.10890 -0.03365 3.12817 -3.12076 0.04107 -3.10686 -0.95986 1.20456 1.13565 -3.00054 -0.83611 -1.00671 1.14029 -2.97847 -3.04332 1.15948 -0.96431 -0.99945 -3.07984 1.07955 1.08830 -0.99209 -3.11588 -1.15014 0.96179 3.04745 3.12337 -1.04789 1.03777 1.03768 -3.13358 -1.04793 1.06044 3.13690 -1.05312 3.12715 -1.07956 1.01360 -1.07689 0.99958 3.09274 0.79902 -2.38311 2.93288 -0.24925 -1.22336 1.87769 1.14921 -3.01316 -0.94285 -0.99083 1.12999 -3.08289 -3.11478 -0.99396 1.07634 1.07260 -1.03934 -3.12685 3.13176 1.01981 -1.06769 -0.97613 -3.08807 1.10761 1.24649 -1.91513 -0.97264 2.14893 -3.11986 0.00170 3.11044 -0.04632 0.00770 3.13413 -3.10593 0.04878 -0.00449 -3.13297 -0.00556 3.13223 -3.13201 0.00578 -0.00086 -3.13465 3.12785 -0.00594 0.00004 3.13770 -3.13773 -0.00007 0.00313 -3.13453 3.13687 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001542 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.226768e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0151 1.2286 1.4835 1.3505 1.01 1.5482 1.5466 1.5387 1.5358 1.5376 1.5368 1.5399 1.5334 1.0888 1.0935 1.0923 1.0946 1.0926 1.0949 1.0936 1.0926 1.0941 1.0897 1.4011 1.397 1.09 1.0921 1.0926 1.0946 1.0929 1.0916 1.3921 1.0838 1.3968 1.0823 1.3959 1.0849 1.3928 1.0849 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 124.8564 116.8563 118.2162 105.9899 109.0356 113.9638 108.7618 109.3704 109.5623 109.6133 108.9684 106.3125 113.7474 108.8115 109.1211 113.8963 105.8847 102.2556 115.6483 108.2197 110.1016 109.2794 111.7277 111.5518 107.7886 107.8137 108.5321 111.5948 111.3648 109.7682 108.1784 107.8392 107.958 111.3221 109.1063 111.7419 107.9002 108.1944 108.4605 123.5763 122.6739 113.7391 119.2749 122.4116 118.274 111.5766 110.8062 109.0029 108.8915 108.5492 107.9179 110.5319 111.2382 109.6364 108.8198 108.3588 108.1773 121.1126 119.533 119.3488 120.7831 120.5238 118.6891 120.1422 119.7129 120.1446 120.4254 119.4722 120.1009 119.2614 120.3555 120.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 59.3984 -65.6688 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499569791 PCM SMD-Coulomb. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0996,-1.1145,-.4295;-.0237,-.1322,-1.2522;.3867,-.9162,.8419;-2.0872,1.6226,.2551;1.7488,-1.4526,.6013;-1.7576,.1198,.4285;-.9281,2.3935,.929;-3.3936,1.9395,1.0037;-2.2123,2.0688,-1.2092;-.3857,-.3234,-.0939;2.6689,-.323,.1098;1.6537,-2.6401,-.3696;2.2628,-1.9545,1.9634;2.6481,.9133,.7687;3.5669,-.4949,-.9465;3.4914,1.9502,.3793;4.4172,.5418,-1.3377;4.383,1.7687,-.6794;-1.855,-.1305,1.4837;.0004,-1.0496,1.7655;-1.1561,3.463,.9264;.0151,2.252,.3966;-.7902,2.0831,1.9696;-4.249,1.4309,.5527;-3.3336,1.64,2.0552;-3.5876,3.0152,.9701;-3.0146,1.532,-1.7209;-2.4495,3.1365,-1.2391;-1.2873,1.9052,-1.7614;1.3183,-2.3243,-1.3575;2.6199,-3.1397,-.4671;.9383,-3.3657,.0248;1.6206,-2.7547,2.3449;2.2924,-1.1457,2.6979;3.2741,-2.3496,1.8509;1.9547,1.0712,1.5866;3.6081,-1.4323,-1.4859;3.4502,2.9012,.8999;5.1018,.3873,-2.1651;5.039,2.5754,-.988; 0.5519708 0.1989507 0.1702894 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= 570 570 570 570 570 MxSgAt= 40 MxSgA2= 40. 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.31D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 5.70396283e-01 3.45942034e-02 2.26513740e+00 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 35 8 7 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 0.005614964 0.007906666 0.004669053 -0.005785849 0.008402714 -0.009965125 0.003168859 -0.003572368 0.004838408 0.001212974 -0.001068128 -0.001707185 -0.006354820 -0.000033330 0.002163889 -0.001312275 -0.006604964 0.000340557 -0.003340929 -0.004329507 -0.002128623 0.005324860 -0.001528253 0.000499906 -0.000113864 0.003076172 -0.004960395 0.006109745 -0.003874762 0.003342706 -0.000365548 -0.000308974 -0.000396491 -0.000495729 0.005884614 0.002200148 -0.000923315 -0.003653621 0.004740282 0.003999010 -0.002932128 0.001122133 -0.002396065 0.004479867 0.001962876 0.001426886 -0.004019826 -0.002013009 -0.003603676 0.002686686 -0.001312813 -0.002460335 -0.002005862 -0.003947951 0.000040717 0.002975518 -0.000334300 0.000479892 -0.000709373 0.000487582 0.001022198 -0.000236332 -0.001185662 -0.001123042 0.001230165 0.000594735 0.000052375 -0.000633642 0.001418799 -0.000183938 0.001697649 0.000682527 -0.000243480 -0.001025464 0.001312313 0.000166416 -0.000542006 -0.001248952 0.000485368 0.000985628 0.001561596 0.000846261 -0.001157958 -0.001174830 -0.002172609 -0.000008221 0.001360089 0.001326198 -0.000534949 -0.001651323 -0.001208657 -0.000587216 0.000160242 0.001375709 -0.000292859 0.000910521 0.001157594 0.000994536 0.001140217 0.000455607 -0.001022248 -0.001102729 -0.001456401 0.000318166 -0.000325628 0.000709205 0.000394839 0.000478715 0.000029828 0.000364683 0.000059723 0.000420329 -0.001276465 -0.000806204 -0.001160420 0.000939707 -0.000503279 -0.000724043 -0.000379151 -0.001282519 0.009965125 0.002727104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3289.26449773831 -3289.26451326497 -0.000015526665 -3289.26451326188 0.000000003092 -3289.26451348192 -0.000000220040 -3289.26451348914 -0.000000007224 -3289.26451349152 -0.000000002373 -3289.26451349197 -0.000000000457 -3289.26451349183 0.000000000147 -3289.26451349212 -0.000000000296 -3289.26451349 9 3.282797171118e+03 -1.140695953651e+04 3.038862661730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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) PT16631.200S 2024-08-22T14:41:08.000 Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.089413 -0.343929 0.006903 0.661662 0.476209 0.464927 -0.681633 -0.551971 -0.660677 -0.953009 0.753997 -0.508166 -0.702665 -0.214816 -0.449045 -0.470840 -0.348134 -0.165164 0.225259 0.344822 0.166830 0.180058 0.161344 0.155958 0.148066 0.158224 0.156801 0.150179 0.164964 0.178582 0.155974 0.164557 0.165878 0.164947 0.169658 0.153716 0.149524 0.153037 0.154055 0.153331 -0.00000 -482.81746 -62.47039 -56.29066 -56.28689 -56.28680 -19.09704 -14.34451 -10.28504 -10.23695 -10.23201 -10.19676 -10.18400 -10.17315 -10.17260 -10.17135 -10.17111 -10.17108 -10.16372 -10.15721 -10.15510 -10.15403 -10.14744 -8.67992 -6.51094 -6.49864 -6.49830 -2.62183 -2.61848 -2.61820 -2.60845 -2.60844 -1.04957 -0.93857 -0.86015 -0.84446 -0.80062 -0.77758 -0.74716 -0.73683 -0.69764 -0.69366 -0.68319 -0.67926 -0.62807 -0.60632 -0.60083 -0.56725 -0.54641 -0.52028 -0.50769 -0.48236 -0.46826 -0.46067 -0.44800 -0.44436 -0.44230 -0.43950 -0.42485 -0.42035 -0.41286 -0.40154 -0.39805 -0.38914 -0.37921 -0.37518 -0.37424 -0.36606 -0.36227 -0.36002 -0.35487 -0.34490 -0.33754 -0.33472 -0.33187 -0.32384 -0.28787 -0.28135 -0.27054 -0.26728 -0.25647 -0.24528 -0.04191 -0.01617 -0.01335 -0.00209 0.01250 0.01363 0.02114 0.02954 0.03226 0.03596 0.03804 0.04076 0.04635 0.05096 0.05465 0.05554 0.05721 0.06289 0.06742 0.06916 0.07274 0.08061 0.08510 0.08545 0.08790 0.09159 0.09446 0.09892 0.10359 0.10807 0.11173 0.11576 0.11809 0.12327 0.12460 0.12920 0.13303 0.13478 0.13582 0.14269 0.14418 0.14618 0.15154 0.15601 0.16232 0.16373 0.16736 0.16923 0.17053 0.17497 0.17814 0.18339 0.18571 0.19302 0.19577 0.19636 0.19915 0.20383 0.20651 0.21086 0.21231 0.21382 0.21788 0.22232 0.22445 0.22962 0.23065 0.23197 0.23437 0.23741 0.24040 0.24547 0.24754 0.24829 0.25188 0.25336 0.25716 0.26119 0.26197 0.26490 0.27105 0.27405 0.27436 0.27983 0.28218 0.28636 0.29046 0.30123 0.30217 0.30442 0.31012 0.31445 0.32146 0.32343 0.32617 0.32852 0.33366 0.33678 0.34308 0.34976 0.35712 0.35831 0.36648 0.37735 0.38162 0.38727 0.39081 0.40300 0.40631 0.41075 0.42116 0.42641 0.44260 0.44780 0.45352 0.45889 0.46845 0.47360 0.48602 0.49769 0.50318 0.50664 0.51611 0.52833 0.53031 0.53301 0.53787 0.54413 0.55021 0.55562 0.55612 0.56391 0.56546 0.57374 0.57729 0.58300 0.59235 0.60305 0.61086 0.61294 0.62251 0.62721 0.63209 0.63600 0.64464 0.65262 0.65543 0.65644 0.65880 0.66878 0.67203 0.67997 0.68623 0.69271 0.70236 0.70366 0.70758 0.70852 0.71031 0.71471 0.71984 0.72909 0.73225 0.73501 0.74081 0.74566 0.74732 0.75418 0.76682 0.76948 0.77711 0.77968 0.78604 0.79563 0.80705 0.80955 0.81332 0.81758 0.82063 0.83169 0.84058 0.84925 0.85387 0.85750 0.87509 0.88042 0.89132 0.89943 0.90814 0.91853 0.93010 0.93726 0.94906 0.95587 0.96704 0.97857 0.99971 1.00744 1.02483 1.03087 1.03470 1.05075 1.06071 1.07711 1.08169 1.09217 1.10431 1.10850 1.12938 1.14154 1.15085 1.15674 1.17569 1.17943 1.18963 1.20813 1.24247 1.25138 1.26956 1.27941 1.29972 1.30502 1.32160 1.32743 1.35183 1.36189 1.40435 1.42461 1.43148 1.45415 1.46763 1.47361 1.47534 1.47818 1.48603 1.49939 1.50328 1.51190 1.52052 1.52149 1.52655 1.53628 1.53836 1.55178 1.55474 1.55875 1.56814 1.58080 1.58614 1.58804 1.59245 1.60321 1.61195 1.61481 1.63002 1.63470 1.64047 1.64516 1.65166 1.66512 1.67060 1.67663 1.69031 1.69227 1.69669 1.70884 1.72371 1.72500 1.73326 1.74747 1.75065 1.75686 1.77256 1.77851 1.78332 1.79225 1.79949 1.80618 1.81999 1.83146 1.83453 1.84255 1.85584 1.86354 1.87036 1.88855 1.89563 1.93304 1.94115 1.94679 1.95075 1.95873 1.97020 1.97196 1.97766 1.98362 1.98977 2.00799 2.01673 2.03252 2.03768 2.05480 2.06948 2.07822 2.08174 2.09737 2.10419 2.11463 2.13703 2.14577 2.15237 2.15962 2.17025 2.17665 2.20004 2.21377 2.22750 2.25147 2.25764 2.27573 2.29082 2.31671 2.35030 2.36207 2.36847 2.37945 2.41393 2.42066 2.42512 2.43525 2.45181 2.45646 2.46323 2.46983 2.48147 2.48835 2.50838 2.51633 2.52561 2.53687 2.54627 2.54969 2.55497 2.56035 2.56350 2.57205 2.57769 2.58111 2.60373 2.60902 2.61857 2.62747 2.64474 2.66370 2.67892 2.68362 2.69721 2.71466 2.71592 2.72263 2.73762 2.74579 2.75249 2.76032 2.76433 2.77458 2.77988 2.79663 2.80817 2.81737 2.82607 2.83527 2.84652 2.85638 2.87682 2.88289 2.89747 2.90294 2.92697 2.93658 2.94590 2.95024 2.96497 2.98058 2.98702 3.00642 3.02163 3.05343 3.06692 3.09490 3.12039 3.13143 3.13899 3.15687 3.20546 3.20976 3.23519 3.24497 3.28937 3.30251 3.34577 3.36683 3.38700 3.40110 3.41381 3.49853 3.53090 3.56986 3.59862 3.63032 3.64782 3.68921 3.78194 3.79676 3.80036 3.80740 3.81437 3.83431 3.84452 3.84654 3.85875 3.85953 3.89325 3.94825 3.99560 4.02706 4.05226 4.10845 4.16922 4.17636 4.20485 4.22625 4.23317 4.28036 4.29225 4.30667 4.37273 4.40116 4.42043 4.58263 4.84503 4.85613 4.98391 5.17960 5.34224 5.82268 6.86219 7.61928 7.67112 7.76222 23.62358 23.76848 23.77588 23.80895 23.91101 23.96914 23.97836 23.98226 23.99256 23.99824 24.00141 24.00707 24.09171 24.10597 24.20158 35.62298 48.11147 50.05780 289.81574 289.86607 289.972771020 .94422 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.111502 -0.338547 -0.000306 0.655643 0.443326 0.482541 -0.688801 -0.546693 -0.655278 -0.959018 0.779528 -0.505344 -0.685886 -0.222396 -0.477025 -0.455071 -0.327875 -0.179373 0.224980 0.343678 0.167972 0.181041 0.162096 0.155545 0.149142 0.158876 0.156337 0.151006 0.166171 0.179099 0.155491 0.164373 0.166409 0.166238 0.170311 0.156733 0.150912 0.154423 0.155908 0.155335 -0.00000 6.71873151e-01 7.73934295e-02 2.31218929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7077 0.1967 5.8770 6.1232 -126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372 -5.1440 6.1046 -0.9606 -6.5165 -5.1503 -0.7372 -77.8215 -29.2614 5.7224 -15.8919 0.6919 -27.6782 -27.6895 -20.2420 1.8882 -1.1168 -5631.0782 -1912.0360 -835.2267 125.8814 -96.7367 102.8321 19.3341 21.1606 10.9741 -1162.3749 -1027.9764 -467.9235 0.6598 18.3360 31.0922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3289.2645135 8.076E-9 1.053E-5 -0.1878968,-3.0500231,3.2379199,-6.1148413,-2.7708809,1.1501558 C01 [X(C15H22Br1N1O1)] -0.1724226 -2.1049806 1.1588571 -0.000011449 -0.000004350 -0.000010453 -0.000010132 0.000009166 -0.000010674 -0.000010470 0.000026559 0.000037619 -0.000012417 0.000000803 -0.000026996 0.000023257 0.000004903 0.000001874 0.000032448 0.000015948 0.000031299 0.000007438 0.000001965 0.000005680 -0.000002127 0.000002150 -0.000001097 0.000004119 -0.000014925 -0.000003691 -0.000022585 -0.000010307 -0.000022079 -0.000023401 0.000019787 -0.000003623 -0.000006727 -0.000009495 -0.000003768 0.000000202 0.000018288 0.000002559 0.000010835 -0.000004887 0.000009595 0.000002696 -0.000012027 -0.000002838 0.000006689 -0.000014683 0.000004595 -0.000001217 -0.000009984 -0.000001306 -0.000002096 -0.000008755 -0.000003955 -0.000007938 0.000007932 0.000003054 0.000005879 -0.000014059 -0.000014937 0.000003993 -0.000004003 0.000005714 -0.000011077 -0.000003014 0.000007714 0.000001787 -0.000003843 0.000009247 0.000000911 0.000009223 0.000001415 0.000002923 0.000002277 0.000009136 -0.000000292 -0.000002065 0.000000764 0.000000020 0.000002147 -0.000007380 0.000002002 -0.000007514 -0.000005913 -0.000005063 -0.000006254 -0.000003624 -0.000000200 0.000007653 -0.000011957 -0.000003654 0.000001616 -0.000011552 0.000005118 0.000013297 -0.000004584 0.000006338 0.000012653 0.000003740 0.000003673 0.000001113 0.000003351 -0.000001297 0.000008727 -0.000000154 0.000009492 -0.000000621 0.000003805 -0.000001513 -0.000000447 -0.000005468 0.000003367 -0.000009977 0.000010266 0.000000117 -0.000008968 -0.000001302 0.000000349 -0.000016031 0.000005924 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0115,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; Gaussian 16 GINC-HORCAJO ALCAMI Optimization CONF9 octanol EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0116,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; Optimization CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 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 78.9183361 15.9949146 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 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 3 0 2 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 24.5000000 5.6000000 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 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: "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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0151 1.2286 1.4835 1.3505 1.01 1.5482 1.5466 1.5387 1.5358 1.5376 1.5368 1.5399 1.5334 1.0888 1.0935 1.0923 1.0946 1.0926 1.0949 1.0936 1.0926 1.0941 1.0897 1.4011 1.397 1.09 1.0921 1.0926 1.0946 1.0929 1.0916 1.3921 1.0838 1.3968 1.0823 1.3959 1.0849 1.3928 1.0849 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 124.8564 116.8563 118.2162 105.9899 109.0356 113.9638 108.7618 109.3704 109.5623 109.6133 108.9684 106.3125 113.7474 108.8115 109.1211 113.8963 105.8847 102.2556 115.6483 108.2197 110.1016 109.2794 111.7277 111.5518 107.7886 107.8137 108.5321 111.5948 111.3648 109.7682 108.1784 107.8392 107.958 111.3221 109.1063 111.7419 107.9002 108.1944 108.4605 123.5763 122.6739 113.7391 119.2749 122.4116 118.274 111.5766 110.8062 109.0029 108.8915 108.5492 107.9179 110.5319 111.2382 109.6364 108.8198 108.3588 108.1773 121.1126 119.533 119.3488 120.7831 120.5238 118.6891 120.1422 119.7129 120.1446 120.4254 119.4722 120.1009 119.2614 120.3555 120.3827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 59.3984 -65.6688 176.8476 -123.7325 111.2003 -6.2833 -1.952 179.2145 -178.782 2.3845 -178.0016 -54.9889 69.0271 65.0747 -171.9126 -47.8965 -57.6746 65.3381 -170.6459 -174.3594 66.4443 -55.2412 -57.2519 -176.4482 61.8663 62.3694 -56.8269 -178.5124 -65.8965 55.1095 174.6076 178.9556 -60.0384 59.4597 59.4539 -179.5401 -60.042 60.7635 179.736 -60.3354 179.1753 -61.8522 58.0764 -61.6976 57.275 177.2036 45.7752 -136.5501 168.0353 -14.29 -70.0988 107.5759 65.8523 -172.6319 -54.0152 -56.763 64.7528 -176.6305 -178.4571 -56.9413 61.6754 61.4616 -59.5446 -179.1499 179.4427 58.4366 -61.1688 -55.9204 -176.9266 63.468 71.4456 -109.7089 -55.6996 123.1459 -178.7285 0.117 178.2134 -2.6523 0.4424 179.5767 -177.9538 2.7944 -0.257 -179.5087 -0.3199 179.4634 -179.4558 0.3275 -0.0505 -179.6039 179.2148 -0.3387 0.0031 179.776 -179.7793 -0.0064 0.1799 -179.593 179.7305 -0.0424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00249 0.00296 0.00351 0.00369 0.00405 0.00476 0.00655 0.00964 0.01363 0.01631 0.01726 0.01797 0.02266 0.02340 0.02446 0.02612 0.02837 0.02918 0.03037 0.03608 0.04429 0.04490 0.04508 0.04521 0.04548 0.04548 0.04591 0.04636 0.04682 0.04693 0.04757 0.04866 0.05007 0.05259 0.05453 0.06353 0.06709 0.07487 0.09788 0.10796 0.11553 0.11862 0.11930 0.12012 0.12065 0.12138 0.12365 0.12475 0.12749 0.13180 0.13396 0.13537 0.13596 0.14314 0.14464 0.14482 0.14777 0.14876 0.14924 0.15420 0.15566 0.17806 0.17917 0.17978 0.18630 0.18911 0.19149 0.19373 0.19596 0.20444 0.22127 0.23956 0.24858 0.26252 0.26946 0.27207 0.27753 0.27948 0.28246 0.30761 0.30976 0.32894 0.32965 0.33122 0.33187 0.33236 0.33341 0.33513 0.33540 0.33608 0.33737 0.33867 0.34060 0.34166 0.34267 0.34339 0.34470 0.34578 0.35052 0.35352 0.35498 0.35642 0.36017 0.36753 0.38509 0.40832 0.41976 0.46187 0.46288 0.46566 0.47573 0.50133 0.76492 Angle between quadratic step and forces= 72.37 degrees. 1 2 3 0.00103539 0.00000151 0.00000000 0.00000053 0.00000020 0.00000020 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 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 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 3.80791 2.32176 2.80335 2.55202 1.90870 2.92570 2.92266 2.90777 2.90229 2.90563 2.90421 2.91006 2.89771 2.05758 2.06644 2.06414 2.06857 2.06465 2.06910 2.06654 2.06471 2.06764 2.05915 2.64768 2.63994 2.05989 2.06371 2.06472 2.06850 2.06533 2.06274 2.63076 2.04818 2.63956 2.04521 2.63787 2.05025 2.63193 2.05018 2.04963 2.17916 2.03953 2.06326 1.84987 1.90303 1.98904 1.89825 1.90887 1.91222 1.91311 1.90186 1.85550 1.98527 1.89912 1.90452 1.98787 1.84804 1.78470 2.01844 1.88879 1.92164 1.90729 1.95002 1.94695 1.88127 1.88170 1.89424 1.94770 1.94368 1.91582 1.88807 1.88215 1.88422 1.94294 1.90426 1.95026 1.88321 1.88835 1.89299 2.15681 2.14106 1.98512 2.08174 2.13649 2.06427 1.94738 1.93393 1.90246 1.90052 1.89454 1.88352 1.92915 1.94147 1.91352 1.89926 1.89122 1.88805 2.11381 2.08624 2.08303 2.10806 2.10354 2.07151 2.09688 2.08938 2.09692 2.10182 2.08518 2.09616 2.08150 2.10060 2.10107 1.03670 -1.14614 3.08657 -2.15954 1.94081 -0.10966 -0.03407 3.12788 -3.12033 0.04162 -3.10671 -0.95974 1.20475 1.13577 -3.00044 -0.83595 -1.00661 1.14036 -2.97833 -3.04315 1.15967 -0.96414 -0.99923 -3.07960 1.07977 1.08855 -0.99182 -3.11563 -1.15011 0.96184 3.04748 3.12336 -1.04787 1.03777 1.03767 -3.13357 -1.04793 1.06052 3.13699 -1.05305 3.12720 -1.07952 1.01363 -1.07683 0.99964 3.09279 0.79893 -2.38325 2.93277 -0.24941 -1.22345 1.87755 1.14934 -3.01299 -0.94274 -0.99070 1.13015 -3.08278 -3.11466 -0.99381 1.07644 1.07271 -1.03925 -3.12676 3.13187 1.01991 -1.06760 -0.97600 -3.08795 1.10773 1.24696 -1.91478 -0.97214 2.14930 -3.11940 0.00204 3.11041 -0.04629 0.00772 3.13420 -3.10588 0.04877 -0.00448 -3.13302 -0.00558 3.13223 -3.13209 0.00572 -0.00088 -3.13468 3.12789 -0.00591 0.00005 3.13768 -3.13774 -0.00011 0.00314 -3.13449 3.13689 -0.00074 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 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 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00001 -0.00009 -0.00001 -0.00001 0.00009 -0.00003 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00021 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00005 -0.00004 0.00006 0.00001 0.00009 -0.00009 0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00007 -0.00013 0.00014 -0.00001 0.00003 -0.00008 0.00003 -0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00046 -0.00043 -0.00040 0.00305 0.00308 0.00312 0.00144 0.00108 -0.00212 -0.00248 -0.00012 -0.00013 -0.00027 -0.00012 -0.00012 -0.00027 -0.00009 -0.00010 -0.00025 -0.00030 -0.00032 -0.00031 -0.00033 -0.00036 -0.00035 -0.00033 -0.00035 -0.00034 -0.00011 -0.00014 -0.00013 -0.00009 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00019 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 0.00023 0.00041 0.00023 0.00041 0.00019 0.00037 -0.00009 -0.00015 -0.00008 -0.00009 -0.00014 -0.00008 -0.00010 -0.00015 -0.00009 -0.00024 -0.00022 -0.00019 -0.00021 -0.00019 -0.00016 -0.00025 -0.00023 -0.00020 -0.00054 -0.00019 -0.00056 -0.00021 -0.00046 -0.00011 0.00013 0.00005 -0.00004 -0.00012 -0.00015 -0.00009 0.00002 0.00008 0.00004 0.00002 0.00011 0.00009 0.00001 0.00004 -0.00005 -0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00005 -0.00005 -0.00008 -0.00023 0.00001 -0.00009 -0.00001 -0.00001 0.00009 -0.00003 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00020 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00005 -0.00004 0.00006 0.00001 0.00009 -0.00009 0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00007 -0.00013 0.00014 -0.00001 0.00003 -0.00008 0.00003 -0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00046 -0.00043 -0.00040 0.00305 0.00308 0.00312 0.00144 0.00108 -0.00212 -0.00248 -0.00012 -0.00013 -0.00027 -0.00012 -0.00012 -0.00027 -0.00009 -0.00010 -0.00025 -0.00030 -0.00032 -0.00031 -0.00033 -0.00036 -0.00035 -0.00033 -0.00035 -0.00034 -0.00011 -0.00014 -0.00013 -0.00009 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 -0.00019 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 0.00023 0.00041 0.00023 0.00041 0.00019 0.00037 -0.00009 -0.00015 -0.00008 -0.00009 -0.00014 -0.00008 -0.00010 -0.00015 -0.00009 -0.00024 -0.00022 -0.00019 -0.00021 -0.00019 -0.00016 -0.00025 -0.00023 -0.00020 -0.00054 -0.00019 -0.00056 -0.00021 -0.00046 -0.00011 0.00013 0.00005 -0.00004 -0.00012 -0.00015 -0.00009 0.00002 0.00008 0.00004 0.00002 0.00011 0.00009 0.00001 0.00004 -0.00005 -0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00005 -0.00005 -0.00008 3.80767 2.32177 2.80326 2.55201 1.90869 2.92579 2.92263 2.90778 2.90226 2.90571 2.90416 2.91003 2.89780 2.05759 2.06644 2.06415 2.06859 2.06466 2.06912 2.06655 2.06472 2.06765 2.05916 2.64771 2.63991 2.05990 2.06371 2.06473 2.06851 2.06536 2.06275 2.63076 2.04818 2.63958 2.04522 2.63789 2.05025 2.63193 2.05018 2.04963 2.17912 2.03973 2.06325 1.84987 1.90300 1.98906 1.89826 1.90889 1.91222 1.91312 1.90188 1.85551 1.98523 1.89917 1.90448 1.98793 1.84805 1.78478 2.01835 1.88880 1.92157 1.90727 1.95003 1.94696 1.88128 1.88169 1.89422 1.94768 1.94370 1.91581 1.88805 1.88217 1.88423 1.94295 1.90429 1.95024 1.88321 1.88833 1.89300 2.15684 2.14111 1.98505 2.08161 2.13663 2.06426 1.94741 1.93385 1.90249 1.90050 1.89450 1.88360 1.92912 1.94148 1.91351 1.89926 1.89128 1.88803 2.11383 2.08626 2.08299 2.10806 2.10354 2.07151 2.09686 2.08939 2.09693 2.10183 2.08515 2.09617 2.08150 2.10060 2.10108 1.03623 -1.14657 3.08618 -2.15649 1.94389 -0.10655 -0.03263 3.12897 -3.12246 0.03914 -3.10683 -0.95987 1.20448 1.13565 -3.00056 -0.83622 -1.00671 1.14026 -2.97858 -3.04344 1.15935 -0.96445 -0.99957 -3.07996 1.07942 1.08823 -0.99217 -3.11597 -1.15022 0.96170 3.04735 3.12327 -1.04799 1.03766 1.03755 -3.13371 -1.04806 1.06033 3.13681 -1.05322 3.12703 -1.07968 1.01348 -1.07698 0.99950 3.09266 0.79916 -2.38284 2.93300 -0.24900 -1.22326 1.87792 1.14925 -3.01314 -0.94283 -0.99079 1.13001 -3.08286 -3.11476 -0.99396 1.07635 1.07247 -1.03947 -3.12695 3.13166 1.01972 -1.06776 -0.97625 -3.08818 1.10752 1.24642 -1.91497 -0.97271 2.14909 -3.11986 0.00193 3.11054 -0.04624 0.00768 3.13409 -3.10603 0.04868 -0.00447 -3.13294 -0.00555 3.13224 -3.13198 0.00581 -0.00087 -3.13464 3.12784 -0.00593 0.00005 3.13771 -3.13772 -0.00007 0.00312 -3.13454 3.13684 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004317 0.001036 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.024216e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 882 574 81 81 1796.0886667032 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501746514 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.332101 0.000000 3.716177 2.273440 0.000000 2.997490 3.099892 3.593042 0.000000 4.968204 2.884553 1.483471 4.928576 0.000000 2.015058 2.427960 2.417106 1.548216 3.846669 0.000000 4.343567 3.457610 3.562353 1.546607 4.697358 2.471472 0.000000 3.386321 4.553877 4.740493 1.538723 6.173506 2.513689 2.508090 0.000000 3.395351 3.104246 4.457802 1.535826 5.600707 2.585973 2.515238 2.511770 0.000000 2.846615 1.228622 1.350470 2.608350 2.512849 1.533404 2.953301 3.920807 3.209805 0.000000 5.847442 3.023514 2.469046 5.140718 1.537593 4.460025 4.581393 6.532424 5.593457 3.061447 0.000000 4.992448 3.143599 2.458597 5.705672 1.536844 4.459936 5.804223 6.952264 6.150164 3.098769 2.574742 0.000000 5.931784 4.346155 2.419790 5.885238 1.539935 4.777253 5.491516 6.933916 6.802827 3.729273 2.502521 2.506742 0.000000 6.211534 3.509372 2.909667 4.815587 2.536567 4.489504 3.873754 6.132775 5.373142 3.387876 1.401093 3.861486 3.130521 0.000000 6.715083 3.621731 3.672745 6.155940 2.572633 5.533393 5.662595 7.627441 6.327726 4.047155 1.396994 2.931717 3.506957 2.401868 0.000000 7.313500 4.399340 4.250809 5.589571 3.829530 5.559216 4.475557 6.913287 5.921932 4.519467 2.432459 5.000919 4.389327 1.392139 2.782462 0.000000 7.750526 4.492592 4.808496 6.783252 3.854672 6.436338 6.094210 8.273170 6.804327 5.036323 2.428983 4.324272 4.665954 2.775753 1.396797 2.406011 0.000000 8.022659 4.833213 5.049011 6.538892 4.353813 6.453879 5.584307 7.958452 6.623293 5.240241 2.817079 5.194443 5.034050 2.416240 2.420988 1.395898 1.392759 0.000000 2.485453 3.292265 2.460578 2.153288 3.938691 1.088826 2.745393 2.623494 3.495144 2.164373 4.731828 4.695041 4.529116 4.677430 5.952712 5.842320 6.910355 6.870021 0.000000 3.798897 3.154234 1.010041 3.712128 2.138844 2.499119 3.662898 4.586319 4.844497 2.033170 3.223460 3.133969 2.444693 3.443456 4.514736 4.807116 5.627785 5.755657 2.089598 0.000000 5.154440 4.353615 4.643758 2.169002 5.718952 3.433116 1.093513 2.708035 2.760376 3.996365 5.443467 6.842643 6.489475 4.582330 6.440388 4.918013 6.687389 6.010821 3.702960 4.733403 0.000000 4.660152 2.899118 3.220885 2.199063 4.095324 2.773069 1.092293 3.476449 2.751981 2.652208 3.708908 5.215848 5.020160 2.977151 4.686636 3.489408 5.031054 4.524311 3.217973 3.574242 1.765981 0.000000 4.616646 3.984412 3.413582 2.198644 4.562817 2.676831 1.094641 2.780591 3.482440 3.195746 4.605828 5.809715 5.061887 3.825233 5.842384 4.569311 6.358546 5.820400 2.503964 3.237360 1.768161 1.775217 0.000000 2.960572 4.853325 5.204104 2.190623 6.655083 2.818070 3.478015 1.092564 2.767554 4.291919 7.150545 7.229504 7.473582 6.919888 8.188054 7.759745 8.914493 8.725986 3.006021 5.067646 3.719526 4.345262 3.794280 0.000000 3.716881 5.003504 4.674062 2.189535 6.124362 2.727745 2.760842 1.094919 3.478051 4.142821 6.608172 7.005099 6.651927 6.161472 7.822004 7.034566 8.531871 8.187730 2.376446 4.293378 3.055941 3.786694 2.583144 1.771712 0.000000 4.387608 5.248446 5.591724 2.168361 6.969461 3.467752 2.731480 1.093568 2.745191 4.746572 7.143354 7.826102 7.740238 6.583485 8.196328 7.182956 8.690244 8.234288 3.627824 5.479851 2.472734 3.726998 3.113430 1.766814 1.770052 0.000000 2.945992 3.454718 4.912324 2.184681 6.081971 2.862580 3.481071 2.780839 1.092596 3.605672 6.252630 6.405141 7.319897 6.216714 6.929937 6.849384 7.507329 7.474294 3.791852 5.282999 3.767052 3.765848 4.344186 2.589068 3.791023 3.125602 0.000000 4.375946 4.070552 5.366518 2.157776 6.486344 3.515715 2.750970 2.711917 1.094148 4.188304 6.323494 7.138749 7.640723 5.912707 7.033464 6.270659 7.341289 6.990502 4.294255 5.705585 2.543421 3.087466 3.762911 3.059078 3.724708 2.488068 1.767993 0.000000 3.765230 2.450951 4.188091 2.187679 5.106381 2.864380 2.757882 3.476146 1.089653 2.925814 4.911040 5.589878 6.432340 4.782565 5.476092 5.236469 5.880493 5.774195 3.872614 4.777925 3.109324 2.544338 3.768225 3.788393 4.338632 3.739550 1.767651 1.771879 0.000000 4.673632 2.572433 2.772739 5.456729 2.186825 4.315679 5.703713 6.779231 5.637981 2.916215 2.825269 1.090046 3.472336 4.095245 2.927711 5.100037 4.221185 5.157939 4.791155 3.621496 6.695629 5.071327 5.911074 6.981846 7.000169 7.615507 5.811878 6.635611 4.984130 0.000000 6.067521 4.080430 3.412393 6.734779 2.178721 5.530726 6.719645 8.007730 7.143467 4.135770 2.875587 1.092069 2.727558 4.237323 2.849875 5.232948 4.188387 5.219780 5.734557 4.026778 7.732731 6.049952 6.696543 8.313375 8.040583 8.858935 7.425941 8.104679 6.510974 1.775294 0.000000 4.645317 3.607193 2.640450 5.838631 2.156197 4.424915 6.121226 6.918755 6.401793 3.320059 3.501429 1.092601 2.739281 4.667593 4.011751 5.907880 5.406318 6.222797 4.516351 3.045331 7.199312 5.705227 6.038152 7.084827 6.886837 7.879923 6.531539 7.440017 5.993897 1.771927 1.766514 0.000000 5.715520 4.745572 2.676074 6.105324 2.179898 4.831903 5.916400 6.998292 7.112531 3.985466 3.465201 2.717121 1.094605 4.122386 4.441626 5.431365 5.678925 6.102257 4.439289 2.422379 6.955640 5.607173 5.418131 7.428524 6.628768 7.893424 7.509428 8.007311 6.858011 3.739598 3.009050 2.494351 0.000000 6.233329 4.689873 2.669991 5.728122 2.187519 4.811865 5.101609 6.687271 6.774240 3.955051 2.741686 3.471363 1.092928 2.843919 3.915285 4.049521 4.863038 4.926464 4.439079 2.476281 6.022491 4.693261 4.523017 7.350552 6.310697 7.407598 7.406775 7.504900 6.481351 4.334053 3.755051 3.729212 1.778905 0.000000 6.881064 5.041967 3.377787 6.860589 2.166252 5.782644 6.403487 7.973216 7.680251 4.613218 2.739425 2.764173 1.091556 3.494150 3.369112 4.549839 4.453569 4.958987 5.600563 3.523424 7.366592 5.823278 6.015024 8.519056 7.721375 8.754360 8.208065 8.509117 7.208215 3.757594 2.534870 3.134164 1.772658 1.769269 0.000000 5.864007 3.663436 2.638666 4.291070 2.717072 4.003377 3.238992 5.449566 5.116124 3.200966 2.152875 4.206031 3.064618 1.083848 3.386479 2.142860 3.859537 3.393744 3.995967 2.889504 3.979100 2.563635 2.950370 6.299494 5.339340 5.905543 5.987103 5.625568 4.734435 4.538923 4.732002 4.812270 3.914553 2.502765 3.675896 0.000000 6.797750 3.864490 4.007759 6.693201 2.795378 5.904616 6.406648 8.160311 6.797837 4.372407 2.158409 2.554362 3.739061 3.392113 1.082279 3.864443 2.138643 3.390729 6.352796 4.871762 7.244282 5.479726 6.606285 8.607415 8.376427 8.808460 7.259629 7.591371 5.931219 2.460711 2.220376 3.626031 4.513804 4.395170 3.476704 4.294328 0.000000 7.796917 5.089294 4.894961 5.719517 4.683971 5.922775 4.407696 6.911810 6.099538 5.108816 3.410343 5.961977 5.110712 2.147655 3.867354 1.084945 3.392468 2.155626 6.138116 5.316005 4.640461 3.531898 4.449051 7.845987 6.996035 7.038997 7.108921 6.279902 5.524319 6.078380 6.249099 6.808044 6.117557 4.577247 5.339108 2.461125 4.949358 0.000000 8.516437 5.231963 5.742192 7.685331 4.720280 7.338223 7.068087 9.199049 7.565510 5.908303 3.405659 4.927308 5.530705 3.860611 2.149238 3.392643 1.084908 2.152307 7.872615 6.598425 7.627447 5.992821 7.395046 9.793518 9.514993 9.604160 8.208764 8.089363 6.579323 4.724339 4.634980 6.017891 6.506226 5.821645 5.192205 4.944402 2.450139 4.294397 0.000000 8.953364 5.747286 6.097779 7.296233 5.438383 7.364082 6.270073 8.687906 7.272298 6.215306 3.901682 6.248518 6.077678 3.400691 3.405224 2.157586 2.155045 1.084616 7.807510 6.790459 6.544561 5.221187 6.555038 9.484201 8.957405 8.856883 8.153912 7.513689 6.408515 6.163339 6.227851 7.289558 7.155631 5.914061 5.952231 4.289975 4.284476 2.488866 2.485438 0.000000 C15H22BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0996,-1.1145,-.4295;-.0237,-.1322,-1.2522;.3867,-.9162,.8419;-2.0872,1.6226,.2551;1.7488,-1.4526,.6013;-1.7576,.1198,.4285;-.9281,2.3935,.929;-3.3936,1.9395,1.0037;-2.2123,2.0688,-1.2092;-.3857,-.3234,-.0939;2.6689,-.323,.1098;1.6537,-2.6401,-.3696;2.2628,-1.9545,1.9634;2.6481,.9133,.7687;3.5669,-.4949,-.9465;3.4914,1.9502,.3793;4.4172,.5418,-1.3377;4.383,1.7687,-.6794;-1.855,-.1305,1.4837;.0004,-1.0496,1.7655;-1.1561,3.463,.9264;.0151,2.252,.3966;-.7902,2.0831,1.9696;-4.249,1.4309,.5527;-3.3336,1.64,2.0552;-3.5876,3.0152,.9701;-3.0146,1.532,-1.7209;-2.4495,3.1365,-1.2391;-1.2873,1.9052,-1.7614;1.3183,-2.3243,-1.3575;2.6199,-3.1397,-.4671;.9383,-3.3657,.0248;1.6206,-2.7547,2.3449;2.2924,-1.1457,2.6979;3.2741,-2.3496,1.8509;1.9547,1.0712,1.5866;3.6081,-1.4323,-1.4859;3.4502,2.9012,.8999;5.1018,.3873,-2.1651;5.039,2.5754,-.988; 0.5519708 0.1989507 0.1702894 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.31D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.26451349193 -3289.26451349202 -0.000000000087 -3289.26451349 2 3.282797171108e+03 -1.140695953063e+04 3.038862655864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 1.91D+02 5.36D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 2.98D+01 9.02D-01. 120 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 2.27D-01 3.47D-02. 120 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.49D-03 3.62D-03. 120 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 3.52D-06 1.30D-04. 95 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 4.59D-09 4.70D-06. 27 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 5.18D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 5.85D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 725 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.323 18.033 290.672 -18.657 6.869 257.942 303.099 26.368 318.405 -20.901 11.317 302.104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20711.100S 2024-08-22T15:24:29.000 -482.81746 -62.47039 -56.29066 -56.28689 -56.28680 -19.09704 -14.34451 -10.28504 -10.23695 -10.23201 -10.19676 -10.18400 -10.17315 -10.17260 -10.17135 -10.17111 -10.17108 -10.16372 -10.15721 -10.15510 -10.15403 -10.14744 -8.67992 -6.51094 -6.49864 -6.49830 -2.62183 -2.61848 -2.61820 -2.60845 -2.60844 -1.04957 -0.93857 -0.86015 -0.84446 -0.80062 -0.77758 -0.74716 -0.73683 -0.69764 -0.69366 -0.68319 -0.67926 -0.62807 -0.60632 -0.60083 -0.56725 -0.54641 -0.52028 -0.50769 -0.48236 -0.46826 -0.46067 -0.44800 -0.44436 -0.44230 -0.43950 -0.42485 -0.42035 -0.41286 -0.40154 -0.39805 -0.38914 -0.37921 -0.37518 -0.37424 -0.36606 -0.36227 -0.36002 -0.35487 -0.34490 -0.33754 -0.33472 -0.33187 -0.32384 -0.28787 -0.28135 -0.27054 -0.26728 -0.25647 -0.24528 -0.04191 -0.01617 -0.01335 -0.00209 0.01250 0.01363 0.02114 0.02954 0.03226 0.03596 0.03804 0.04076 0.04635 0.05096 0.05465 0.05554 0.05721 0.06289 0.06742 0.06916 0.07274 0.08061 0.08510 0.08545 0.08790 0.09159 0.09446 0.09892 0.10359 0.10807 0.11173 0.11576 0.11809 0.12327 0.12460 0.12920 0.13303 0.13478 0.13582 0.14269 0.14418 0.14618 0.15154 0.15601 0.16232 0.16373 0.16736 0.16923 0.17053 0.17497 0.17814 0.18339 0.18571 0.19302 0.19577 0.19636 0.19915 0.20383 0.20651 0.21086 0.21231 0.21382 0.21788 0.22232 0.22445 0.22962 0.23065 0.23197 0.23437 0.23741 0.24040 0.24547 0.24754 0.24829 0.25188 0.25336 0.25716 0.26119 0.26197 0.26490 0.27105 0.27405 0.27436 0.27983 0.28218 0.28636 0.29046 0.30123 0.30217 0.30442 0.31012 0.31445 0.32146 0.32343 0.32617 0.32852 0.33366 0.33678 0.34308 0.34976 0.35712 0.35831 0.36648 0.37735 0.38162 0.38727 0.39081 0.40300 0.40631 0.41075 0.42116 0.42641 0.44260 0.44780 0.45352 0.45889 0.46845 0.47360 0.48602 0.49769 0.50318 0.50664 0.51611 0.52833 0.53031 0.53301 0.53787 0.54413 0.55021 0.55562 0.55612 0.56391 0.56546 0.57374 0.57729 0.58300 0.59235 0.60305 0.61086 0.61294 0.62251 0.62721 0.63209 0.63600 0.64464 0.65262 0.65543 0.65644 0.65880 0.66878 0.67203 0.67997 0.68623 0.69271 0.70236 0.70366 0.70758 0.70852 0.71031 0.71471 0.71984 0.72909 0.73225 0.73501 0.74081 0.74566 0.74732 0.75418 0.76682 0.76948 0.77711 0.77968 0.78604 0.79563 0.80705 0.80955 0.81332 0.81758 0.82063 0.83169 0.84058 0.84925 0.85387 0.85750 0.87509 0.88042 0.89132 0.89943 0.90814 0.91853 0.93010 0.93726 0.94906 0.95587 0.96704 0.97857 0.99971 1.00744 1.02483 1.03087 1.03470 1.05075 1.06071 1.07711 1.08169 1.09217 1.10431 1.10850 1.12938 1.14154 1.15085 1.15674 1.17569 1.17943 1.18963 1.20813 1.24247 1.25138 1.26956 1.27941 1.29972 1.30502 1.32160 1.32743 1.35183 1.36189 1.40435 1.42461 1.43148 1.45415 1.46763 1.47361 1.47534 1.47818 1.48603 1.49939 1.50328 1.51190 1.52052 1.52149 1.52655 1.53628 1.53836 1.55178 1.55474 1.55875 1.56814 1.58080 1.58614 1.58804 1.59245 1.60321 1.61195 1.61481 1.63002 1.63470 1.64047 1.64516 1.65166 1.66512 1.67060 1.67663 1.69031 1.69227 1.69669 1.70884 1.72371 1.72500 1.73326 1.74747 1.75065 1.75686 1.77256 1.77851 1.78332 1.79225 1.79949 1.80618 1.81999 1.83146 1.83453 1.84255 1.85584 1.86354 1.87036 1.88855 1.89563 1.93304 1.94115 1.94679 1.95075 1.95873 1.97020 1.97196 1.97766 1.98362 1.98977 2.00799 2.01673 2.03252 2.03768 2.05480 2.06948 2.07822 2.08174 2.09737 2.10419 2.11463 2.13703 2.14577 2.15237 2.15962 2.17025 2.17665 2.20004 2.21377 2.22750 2.25147 2.25764 2.27573 2.29082 2.31671 2.35030 2.36207 2.36847 2.37945 2.41393 2.42066 2.42512 2.43525 2.45181 2.45646 2.46323 2.46983 2.48147 2.48835 2.50838 2.51633 2.52561 2.53687 2.54627 2.54969 2.55497 2.56035 2.56350 2.57205 2.57769 2.58111 2.60373 2.60902 2.61857 2.62747 2.64474 2.66370 2.67892 2.68362 2.69721 2.71466 2.71592 2.72263 2.73762 2.74579 2.75249 2.76032 2.76433 2.77458 2.77988 2.79663 2.80817 2.81737 2.82607 2.83527 2.84652 2.85638 2.87682 2.88289 2.89747 2.90294 2.92697 2.93658 2.94590 2.95024 2.96497 2.98058 2.98702 3.00642 3.02163 3.05343 3.06692 3.09490 3.12039 3.13143 3.13899 3.15687 3.20546 3.20976 3.23519 3.24497 3.28937 3.30251 3.34577 3.36683 3.38700 3.40110 3.41381 3.49853 3.53090 3.56986 3.59862 3.63032 3.64782 3.68921 3.78194 3.79676 3.80036 3.80740 3.81437 3.83431 3.84452 3.84654 3.85875 3.85953 3.89325 3.94825 3.99560 4.02706 4.05226 4.10845 4.16922 4.17636 4.20485 4.22625 4.23317 4.28036 4.29225 4.30667 4.37273 4.40116 4.42043 4.58263 4.84503 4.85613 4.98391 5.17960 5.34224 5.82268 6.86219 7.61928 7.67112 7.76222 23.62358 23.76848 23.77588 23.80895 23.91101 23.96914 23.97836 23.98226 23.99256 23.99824 24.00141 24.00707 24.09171 24.10597 24.20158 35.62298 48.11147 50.05780 289.81574 289.86607 289.972771020 .94422 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.111502 -0.338547 -0.000306 0.655643 0.443326 0.482541 -0.688801 -0.546693 -0.655278 -0.959018 0.779528 -0.505344 -0.685886 -0.222396 -0.477025 -0.455071 -0.327875 -0.179373 0.224980 0.343678 0.167972 0.181041 0.162096 0.155545 0.149142 0.158876 0.156337 0.151006 0.166171 0.179099 0.155491 0.164373 0.166409 0.166238 0.170311 0.156733 0.150912 0.154423 0.155908 0.155335 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C C C C C C C -0.111502 -0.338547 0.343372 0.655643 0.443326 0.707521 -0.177692 -0.083130 -0.181764 -0.959018 0.779528 -0.006380 -0.182929 -0.065663 -0.326113 -0.300647 -0.171967 -0.024037 -0.00000 6.71873350e-01 7.73937678e-02 2.31218954e+00 2.88322835e+02 1.80330193e+01 2.90672357e+02 -1.86571626e+01 6.86879879e+00 2.57942294e+02 -0.0080 -0.0073 -0.0052 9.1248 10.5580 13.4301 24.0738 32.6367 54.8279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6354 32.4079 54.7738 70.1136 72.9941 130.7834 149.7399 153.6210 161.9198 220.7664 227.8447 240.1171 253.3600 266.6501 279.1366 289.4667 308.9638 320.8103 324.3045 332.9535 349.9547 361.1696 409.8937 415.5193 417.6777 435.2116 472.2546 499.9600 510.8811 563.3958 579.4308 633.3026 657.6515 713.1903 717.2445 761.8018 765.2488 783.6662 809.5141 857.5919 883.3354 923.4739 932.5981 942.8231 946.8271 952.1233 955.3046 979.1733 994.4328 1008.7975 1009.6525 1015.1692 1040.5181 1048.8974 1055.2460 1058.6658 1106.1804 1127.3656 1180.5645 1188.5152 1190.3449 1202.3548 1211.0227 1218.8951 1229.2842 1260.5199 1268.1348 1293.2012 1326.3070 1358.4839 1399.1844 1401.8662 1403.2274 1407.7024 1419.1269 1431.6306 1470.5711 1476.0992 1482.1959 1482.6557 1483.5405 1484.4231 1492.4057 1495.3982 1501.2709 1506.4633 1511.7208 1524.4894 1546.3537 1619.3979 1639.8226 1694.7987 3019.1029 3022.8378 3025.8397 3033.8621 3042.1943 3082.5781 3086.3656 3091.7313 3093.9765 3098.7309 3103.5730 3105.6754 3109.6999 3116.0439 3127.9294 3128.5340 3159.1309 3167.3827 3179.4667 3186.9278 3199.9286 3611.5444 4.5476 4.6216 4.4640 4.4880 3.1986 4.0734 4.6695 4.4188 6.8217 1.2475 2.3866 3.3826 2.8130 1.3337 1.3034 1.4632 1.7151 1.5609 1.5716 2.2572 3.0028 3.5426 2.4364 2.8446 2.7135 2.7588 2.0214 1.8658 2.1432 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14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 311.08848 0.9988 -0.04818 -0.00928 0.04805 0.99876 -0.01321 0.00991 0.01275 0.99987 asymmetric 1 0.02649 0.00955 0.00817 0.55197 0.19895 0.17029 898422.6 34.01 46.63 78.81 100.88 105.02 188.17 215.44 221.03 232.97 317.63 327.82 345.47 364.53 383.65 401.62 416.48 444.53 461.57 466.60 479.05 503.51 519.64 589.75 597.84 600.95 626.17 679.47 719.33 735.04 810.60 833.67 911.18 946.21 1026.12 1031.95 1096.06 1101.02 1127.52 1164.71 1233.88 1270.92 1328.67 1341.80 1356.51 1362.27 1369.89 1374.47 1408.81 1430.77 1451.43 1452.66 1460.60 1497.07 1509.13 1518.26 1523.18 1591.55 1622.03 1698.57 1710.01 1712.64 1729.92 1742.39 1753.72 1768.67 1813.61 1824.56 1860.63 1908.26 1954.56 2013.11 2016.97 2018.93 2025.37 2041.81 2059.80 2115.82 2123.78 2132.55 2133.21 2134.48 2135.75 2147.24 2151.54 2159.99 2167.46 2175.03 2193.40 2224.86 2329.95 2359.34 2438.44 4343.82 4349.19 4353.51 4365.05 4377.04 4435.14 4440.59 4448.31 4451.54 4458.38 4465.35 4468.37 4474.16 4483.29 4500.39 4501.26 4545.28 4557.16 4574.54 4585.28 4603.98 5196.21 0.342191 0.361497 0.362441 0.294147 -3288.922322 -3288.903017 -3288.902072 -3288.970366 226.843 74.655 143.737 0.000 0.000 0.000 0.889 2.981 43.101 0.889 2.981 34.107 225.065 68.693 66.529 1 0.593 1.985 6.303 2 0.594 1.983 5.676 3 0.596 1.976 4.637 4 0.598 1.968 4.150 5 0.599 1.967 4.071 6 0.612 1.923 2.934 7 0.618 1.903 2.676 8 0.619 1.899 2.627 9 0.622 1.889 2.527 10 0.647 1.809 1.953 11 0.651 1.799 1.896 12 0.657 1.779 1.802 13 0.665 1.757 1.707 14 0.672 1.734 1.618 15 0.679 1.712 1.539 16 0.686 1.693 1.477 17 0.698 1.657 1.368 18 0.706 1.634 1.306 19 0.709 1.627 1.288 20 0.715 1.610 1.246 21 0.727 1.575 1.166 22 0.735 1.552 1.117 23 0.774 1.449 0.927 24 0.779 1.437 0.907 25 0.781 1.432 0.900 26 0.796 1.393 0.842 27 0.829 1.312 0.731 28 0.855 1.250 0.658 29 0.866 1.226 0.631 30 0.919 1.110 0.517 31 0.936 1.076 0.486 0.125528e+23 22.098740 50.884229 0.917100e+07 6.962417 16.031557 0.100000e+01 0.000000 0.000000 0.215665e+09 8.333780 19.189237 0.634663e+07 6.802543 15.663435 Optimization CONF9 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7077 0.1967 5.8770 6.1232 -126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372 -5.1440 6.1046 -0.9606 -6.5165 -5.1503 -0.7372 -77.8215 -29.2614 5.7224 -15.8919 0.6919 -27.6781 -27.6895 -20.2420 1.8882 -1.1168 -5631.0783 -1912.0360 -835.2267 125.8814 -96.7367 102.8321 19.3341 21.1606 10.9741 -1162.3749 -1027.9764 -467.9235 0.6598 18.3360 31.0922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3289.2645135 3.871E-9 1.053E-5 0.3421911 0.3614968 -3288.9030167 -3288.9020725 -3288.9703665 -0.1879005,-3.0500215,3.237922,-6.114841,-2.7708806,1.1501571 C01 [X(C15H22Br1N1O1)] -0.1724227 -2.104981 1.1588569 -0.3947616 -0.2329666 -0.0791029 -0.2604593 -0.5646731 -0.2141122 -0.0770147 -0.1961247 -0.2817564 -1.0022609 0.2413068 -0.3179002 0.000866 -0.9141805 0.5185666 0.0930337 0.4560879 -1.1393624 -1.1496128 -0.3566749 0.4125196 -0.3811951 -0.7952367 0.2972318 0.4512077 0.3311357 -1.0839635 0.1081122 -0.195381 -0.1157104 -0.1006182 -0.0088428 -0.1274421 -0.1078289 0.0191956 0.1962596 1.0051109 0.1737562 -0.1242875 0.1250066 0.4973654 0.1902581 -0.0763154 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0.0958275 0.1064559 0.0894073 0.0068732 0.077164 -0.0386178 -0.1191195 -0.0011739 -0.1201563 0.0675684 -0.0190037 0.1140501 -0.0923995 0.1259957 0.060397 0.0184173 -0.098391 0.0102376 0.0954422 0.0730615 -0.0115307 -0.1212435 -0.0107339 0.1056234 -0.0847423 -0.1279503 -0.0885469 -0.0248189 288.1941888|-2.7478778|271.3060631|20.2062282|23.7660361|277.4372346 -0.000011449 -0.000004356 -0.000010454 -0.000010123 0.000009152 -0.000010658 -0.000010466 0.000026557 0.000037614 -0.000012431 0.000000812 -0.000027002 0.000023248 0.000004912 0.000001882 0.000032434 0.000015936 0.000031302 0.000007441 0.000001962 0.000005683 -0.000002126 0.000002149 -0.000001101 0.000004115 -0.000014929 -0.000003690 -0.000022573 -0.000010279 -0.000022099 -0.000023385 0.000019778 -0.000003626 -0.000006733 -0.000009499 -0.000003763 0.000000204 0.000018287 0.000002557 0.000010826 -0.000004892 0.000009582 0.000002690 -0.000012021 -0.000002835 0.000006694 -0.000014678 0.000004607 -0.000001217 -0.000009991 -0.000001314 -0.000002088 -0.000008764 -0.000003955 -0.000007938 0.000007934 0.000003052 0.000005879 -0.000014060 -0.000014934 0.000003991 -0.000004002 0.000005717 -0.000011075 -0.000003015 0.000007714 0.000001787 -0.000003841 0.000009244 0.000000914 0.000009225 0.000001416 0.000002924 0.000002274 0.000009139 -0.000000291 -0.000002065 0.000000764 0.000000021 0.000002149 -0.000007380 0.000002001 -0.000007512 -0.000005910 -0.000005058 -0.000006255 -0.000003623 -0.000000200 0.000007654 -0.000011958 -0.000003654 0.000001616 -0.000011552 0.000005117 0.000013297 -0.000004585 0.000006339 0.000012654 0.000003740 0.000003673 0.000001114 0.000003351 -0.000001297 0.000008727 -0.000000154 0.000009490 -0.000000618 0.000003805 -0.000001513 -0.000000442 -0.000005467 0.000003365 -0.000009974 0.000010268 0.000000114 -0.000008965 -0.000001303 0.000000348 -0.000016030 0.000005926 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0115,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0116,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; oldchk=opt-b3lyp-pople.chk #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 CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 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 78.9183361 15.9949146 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 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 3 0 2 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 24.5000000 5.6000000 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 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 574 A 554 A 554 882 574 81 81 1796.0886667032 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501746514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.332101 0.000000 3.716177 2.273440 0.000000 2.997490 3.099892 3.593042 0.000000 4.968204 2.884553 1.483471 4.928576 0.000000 2.015058 2.427960 2.417106 1.548216 3.846669 0.000000 4.343567 3.457610 3.562353 1.546607 4.697358 2.471472 0.000000 3.386321 4.553877 4.740493 1.538723 6.173506 2.513689 2.508090 0.000000 3.395351 3.104246 4.457802 1.535826 5.600707 2.585973 2.515238 2.511770 0.000000 2.846615 1.228622 1.350470 2.608350 2.512849 1.533404 2.953301 3.920807 3.209805 0.000000 5.847442 3.023514 2.469046 5.140718 1.537593 4.460025 4.581393 6.532424 5.593457 3.061447 0.000000 4.992448 3.143599 2.458597 5.705672 1.536844 4.459936 5.804223 6.952264 6.150164 3.098769 2.574742 0.000000 5.931784 4.346155 2.419790 5.885238 1.539935 4.777253 5.491516 6.933916 6.802827 3.729273 2.502521 2.506742 0.000000 6.211534 3.509372 2.909667 4.815587 2.536567 4.489504 3.873754 6.132775 5.373142 3.387876 1.401093 3.861486 3.130521 0.000000 6.715083 3.621731 3.672745 6.155940 2.572633 5.533393 5.662595 7.627441 6.327726 4.047155 1.396994 2.931717 3.506957 2.401868 0.000000 7.313500 4.399340 4.250809 5.589571 3.829530 5.559216 4.475557 6.913287 5.921932 4.519467 2.432459 5.000919 4.389327 1.392139 2.782462 0.000000 7.750526 4.492592 4.808496 6.783252 3.854672 6.436338 6.094210 8.273170 6.804327 5.036323 2.428983 4.324272 4.665954 2.775753 1.396797 2.406011 0.000000 8.022659 4.833213 5.049011 6.538892 4.353813 6.453879 5.584307 7.958452 6.623293 5.240241 2.817079 5.194443 5.034050 2.416240 2.420988 1.395898 1.392759 0.000000 2.485453 3.292265 2.460578 2.153288 3.938691 1.088826 2.745393 2.623494 3.495144 2.164373 4.731828 4.695041 4.529116 4.677430 5.952712 5.842320 6.910355 6.870021 0.000000 3.798897 3.154234 1.010041 3.712128 2.138844 2.499119 3.662898 4.586319 4.844497 2.033170 3.223460 3.133969 2.444693 3.443456 4.514736 4.807116 5.627785 5.755657 2.089598 0.000000 5.154440 4.353615 4.643758 2.169002 5.718952 3.433116 1.093513 2.708035 2.760376 3.996365 5.443467 6.842643 6.489475 4.582330 6.440388 4.918013 6.687389 6.010821 3.702960 4.733403 0.000000 4.660152 2.899118 3.220885 2.199063 4.095324 2.773069 1.092293 3.476449 2.751981 2.652208 3.708908 5.215848 5.020160 2.977151 4.686636 3.489408 5.031054 4.524311 3.217973 3.574242 1.765981 0.000000 4.616646 3.984412 3.413582 2.198644 4.562817 2.676831 1.094641 2.780591 3.482440 3.195746 4.605828 5.809715 5.061887 3.825233 5.842384 4.569311 6.358546 5.820400 2.503964 3.237360 1.768161 1.775217 0.000000 2.960572 4.853325 5.204104 2.190623 6.655083 2.818070 3.478015 1.092564 2.767554 4.291919 7.150545 7.229504 7.473582 6.919888 8.188054 7.759745 8.914493 8.725986 3.006021 5.067646 3.719526 4.345262 3.794280 0.000000 3.716881 5.003504 4.674062 2.189535 6.124362 2.727745 2.760842 1.094919 3.478051 4.142821 6.608172 7.005099 6.651927 6.161472 7.822004 7.034566 8.531871 8.187730 2.376446 4.293378 3.055941 3.786694 2.583144 1.771712 0.000000 4.387608 5.248446 5.591724 2.168361 6.969461 3.467752 2.731480 1.093568 2.745191 4.746572 7.143354 7.826102 7.740238 6.583485 8.196328 7.182956 8.690244 8.234288 3.627824 5.479851 2.472734 3.726998 3.113430 1.766814 1.770052 0.000000 2.945992 3.454718 4.912324 2.184681 6.081971 2.862580 3.481071 2.780839 1.092596 3.605672 6.252630 6.405141 7.319897 6.216714 6.929937 6.849384 7.507329 7.474294 3.791852 5.282999 3.767052 3.765848 4.344186 2.589068 3.791023 3.125602 0.000000 4.375946 4.070552 5.366518 2.157776 6.486344 3.515715 2.750970 2.711917 1.094148 4.188304 6.323494 7.138749 7.640723 5.912707 7.033464 6.270659 7.341289 6.990502 4.294255 5.705585 2.543421 3.087466 3.762911 3.059078 3.724708 2.488068 1.767993 0.000000 3.765230 2.450951 4.188091 2.187679 5.106381 2.864380 2.757882 3.476146 1.089653 2.925814 4.911040 5.589878 6.432340 4.782565 5.476092 5.236469 5.880493 5.774195 3.872614 4.777925 3.109324 2.544338 3.768225 3.788393 4.338632 3.739550 1.767651 1.771879 0.000000 4.673632 2.572433 2.772739 5.456729 2.186825 4.315679 5.703713 6.779231 5.637981 2.916215 2.825269 1.090046 3.472336 4.095245 2.927711 5.100037 4.221185 5.157939 4.791155 3.621496 6.695629 5.071327 5.911074 6.981846 7.000169 7.615507 5.811878 6.635611 4.984130 0.000000 6.067521 4.080430 3.412393 6.734779 2.178721 5.530726 6.719645 8.007730 7.143467 4.135770 2.875587 1.092069 2.727558 4.237323 2.849875 5.232948 4.188387 5.219780 5.734557 4.026778 7.732731 6.049952 6.696543 8.313375 8.040583 8.858935 7.425941 8.104679 6.510974 1.775294 0.000000 4.645317 3.607193 2.640450 5.838631 2.156197 4.424915 6.121226 6.918755 6.401793 3.320059 3.501429 1.092601 2.739281 4.667593 4.011751 5.907880 5.406318 6.222797 4.516351 3.045331 7.199312 5.705227 6.038152 7.084827 6.886837 7.879923 6.531539 7.440017 5.993897 1.771927 1.766514 0.000000 5.715520 4.745572 2.676074 6.105324 2.179898 4.831903 5.916400 6.998292 7.112531 3.985466 3.465201 2.717121 1.094605 4.122386 4.441626 5.431365 5.678925 6.102257 4.439289 2.422379 6.955640 5.607173 5.418131 7.428524 6.628768 7.893424 7.509428 8.007311 6.858011 3.739598 3.009050 2.494351 0.000000 6.233329 4.689873 2.669991 5.728122 2.187519 4.811865 5.101609 6.687271 6.774240 3.955051 2.741686 3.471363 1.092928 2.843919 3.915285 4.049521 4.863038 4.926464 4.439079 2.476281 6.022491 4.693261 4.523017 7.350552 6.310697 7.407598 7.406775 7.504900 6.481351 4.334053 3.755051 3.729212 1.778905 0.000000 6.881064 5.041967 3.377787 6.860589 2.166252 5.782644 6.403487 7.973216 7.680251 4.613218 2.739425 2.764173 1.091556 3.494150 3.369112 4.549839 4.453569 4.958987 5.600563 3.523424 7.366592 5.823278 6.015024 8.519056 7.721375 8.754360 8.208065 8.509117 7.208215 3.757594 2.534870 3.134164 1.772658 1.769269 0.000000 5.864007 3.663436 2.638666 4.291070 2.717072 4.003377 3.238992 5.449566 5.116124 3.200966 2.152875 4.206031 3.064618 1.083848 3.386479 2.142860 3.859537 3.393744 3.995967 2.889504 3.979100 2.563635 2.950370 6.299494 5.339340 5.905543 5.987103 5.625568 4.734435 4.538923 4.732002 4.812270 3.914553 2.502765 3.675896 0.000000 6.797750 3.864490 4.007759 6.693201 2.795378 5.904616 6.406648 8.160311 6.797837 4.372407 2.158409 2.554362 3.739061 3.392113 1.082279 3.864443 2.138643 3.390729 6.352796 4.871762 7.244282 5.479726 6.606285 8.607415 8.376427 8.808460 7.259629 7.591371 5.931219 2.460711 2.220376 3.626031 4.513804 4.395170 3.476704 4.294328 0.000000 7.796917 5.089294 4.894961 5.719517 4.683971 5.922775 4.407696 6.911810 6.099538 5.108816 3.410343 5.961977 5.110712 2.147655 3.867354 1.084945 3.392468 2.155626 6.138116 5.316005 4.640461 3.531898 4.449051 7.845987 6.996035 7.038997 7.108921 6.279902 5.524319 6.078380 6.249099 6.808044 6.117557 4.577247 5.339108 2.461125 4.949358 0.000000 8.516437 5.231963 5.742192 7.685331 4.720280 7.338223 7.068087 9.199049 7.565510 5.908303 3.405659 4.927308 5.530705 3.860611 2.149238 3.392643 1.084908 2.152307 7.872615 6.598425 7.627447 5.992821 7.395046 9.793518 9.514993 9.604160 8.208764 8.089363 6.579323 4.724339 4.634980 6.017891 6.506226 5.821645 5.192205 4.944402 2.450139 4.294397 0.000000 8.953364 5.747286 6.097779 7.296233 5.438383 7.364082 6.270073 8.687906 7.272298 6.215306 3.901682 6.248518 6.077678 3.400691 3.405224 2.157586 2.155045 1.084616 7.807510 6.790459 6.544561 5.221187 6.555038 9.484201 8.957405 8.856883 8.153912 7.513689 6.408515 6.163339 6.227851 7.289558 7.155631 5.914061 5.952231 4.289975 4.284476 2.488866 2.485438 0.000000 C15H22BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0996,-1.1145,-.4295;-.0237,-.1322,-1.2522;.3867,-.9162,.8419;-2.0872,1.6226,.2551;1.7488,-1.4526,.6013;-1.7576,.1198,.4285;-.9281,2.3935,.929;-3.3936,1.9395,1.0037;-2.2123,2.0688,-1.2092;-.3857,-.3234,-.0939;2.6689,-.323,.1098;1.6537,-2.6401,-.3696;2.2628,-1.9545,1.9634;2.6481,.9133,.7687;3.5669,-.4949,-.9465;3.4914,1.9502,.3793;4.4172,.5418,-1.3377;4.383,1.7687,-.6794;-1.855,-.1305,1.4837;.0004,-1.0496,1.7655;-1.1561,3.463,.9264;.0151,2.252,.3966;-.7902,2.0831,1.9696;-4.249,1.4309,.5527;-3.3336,1.64,2.0552;-3.5876,3.0152,.9701;-3.0146,1.532,-1.7209;-2.4495,3.1365,-1.2391;-1.2873,1.9052,-1.7614;1.3183,-2.3243,-1.3575;2.6199,-3.1397,-.4671;.9383,-3.3657,.0248;1.6206,-2.7547,2.3449;2.2924,-1.1457,2.6979;3.2741,-2.3496,1.8509;1.9547,1.0712,1.5866;3.6081,-1.4323,-1.4859;3.4502,2.9012,.8999;5.1018,.3873,-2.1651;5.039,2.5754,-.988; 0.5519708 0.1989507 0.1702894 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.31D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.26451349188 -3289.26451349 1 3.282797171337e+03 -1.140695953116e+04 3.038862656165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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. PT200.200S 2024-08-22T15:24:55.000 -482.81746 -62.47039 -56.29066 -56.28689 -56.28680 -19.09704 -14.34451 -10.28504 -10.23695 -10.23201 -10.19676 -10.18400 -10.17315 -10.17260 -10.17135 -10.17111 -10.17108 -10.16372 -10.15721 -10.15510 -10.15403 -10.14744 -8.67992 -6.51094 -6.49864 -6.49830 -2.62183 -2.61848 -2.61820 -2.60845 -2.60844 -1.04957 -0.93857 -0.86015 -0.84446 -0.80062 -0.77758 -0.74716 -0.73683 -0.69764 -0.69366 -0.68319 -0.67926 -0.62807 -0.60632 -0.60083 -0.56725 -0.54641 -0.52028 -0.50769 -0.48236 -0.46826 -0.46067 -0.44800 -0.44436 -0.44230 -0.43950 -0.42485 -0.42035 -0.41286 -0.40154 -0.39805 -0.38914 -0.37921 -0.37518 -0.37424 -0.36606 -0.36227 -0.36002 -0.35487 -0.34490 -0.33754 -0.33472 -0.33187 -0.32384 -0.28787 -0.28135 -0.27054 -0.26728 -0.25647 -0.24528 -0.04191 -0.01617 -0.01335 -0.00209 0.01250 0.01363 0.02114 0.02954 0.03226 0.03596 0.03804 0.04076 0.04635 0.05096 0.05465 0.05554 0.05721 0.06289 0.06742 0.06916 0.07274 0.08061 0.08510 0.08545 0.08790 0.09159 0.09446 0.09892 0.10359 0.10807 0.11173 0.11576 0.11809 0.12327 0.12460 0.12920 0.13303 0.13478 0.13582 0.14269 0.14418 0.14618 0.15154 0.15601 0.16232 0.16373 0.16736 0.16923 0.17053 0.17497 0.17814 0.18339 0.18571 0.19302 0.19577 0.19636 0.19915 0.20383 0.20651 0.21086 0.21231 0.21382 0.21788 0.22232 0.22445 0.22962 0.23065 0.23197 0.23437 0.23741 0.24040 0.24547 0.24754 0.24829 0.25188 0.25336 0.25716 0.26119 0.26197 0.26490 0.27105 0.27405 0.27436 0.27983 0.28218 0.28636 0.29046 0.30123 0.30217 0.30442 0.31012 0.31445 0.32146 0.32343 0.32617 0.32852 0.33366 0.33678 0.34308 0.34976 0.35712 0.35831 0.36648 0.37735 0.38162 0.38727 0.39081 0.40300 0.40631 0.41075 0.42116 0.42641 0.44260 0.44780 0.45352 0.45889 0.46845 0.47360 0.48602 0.49769 0.50318 0.50664 0.51611 0.52833 0.53031 0.53301 0.53787 0.54413 0.55021 0.55562 0.55612 0.56391 0.56546 0.57374 0.57729 0.58300 0.59235 0.60305 0.61086 0.61294 0.62251 0.62721 0.63209 0.63600 0.64464 0.65262 0.65543 0.65644 0.65880 0.66878 0.67203 0.67997 0.68623 0.69271 0.70236 0.70366 0.70758 0.70852 0.71031 0.71471 0.71984 0.72909 0.73225 0.73501 0.74081 0.74566 0.74732 0.75418 0.76682 0.76948 0.77711 0.77968 0.78604 0.79563 0.80705 0.80955 0.81332 0.81758 0.82063 0.83169 0.84058 0.84925 0.85387 0.85750 0.87509 0.88042 0.89132 0.89943 0.90814 0.91853 0.93010 0.93726 0.94906 0.95587 0.96704 0.97857 0.99971 1.00744 1.02483 1.03087 1.03470 1.05075 1.06071 1.07711 1.08169 1.09217 1.10431 1.10850 1.12938 1.14154 1.15085 1.15674 1.17569 1.17943 1.18963 1.20813 1.24247 1.25138 1.26956 1.27941 1.29972 1.30502 1.32160 1.32743 1.35183 1.36189 1.40435 1.42461 1.43148 1.45415 1.46763 1.47361 1.47534 1.47818 1.48603 1.49939 1.50328 1.51190 1.52052 1.52149 1.52655 1.53628 1.53836 1.55178 1.55474 1.55875 1.56814 1.58080 1.58614 1.58804 1.59245 1.60321 1.61195 1.61481 1.63002 1.63470 1.64047 1.64516 1.65166 1.66512 1.67060 1.67663 1.69031 1.69227 1.69669 1.70884 1.72371 1.72500 1.73326 1.74747 1.75065 1.75686 1.77256 1.77851 1.78332 1.79225 1.79949 1.80618 1.81999 1.83146 1.83453 1.84255 1.85584 1.86354 1.87036 1.88855 1.89563 1.93304 1.94115 1.94679 1.95075 1.95873 1.97020 1.97196 1.97766 1.98362 1.98977 2.00799 2.01673 2.03252 2.03768 2.05480 2.06948 2.07822 2.08174 2.09737 2.10419 2.11463 2.13703 2.14577 2.15237 2.15962 2.17025 2.17665 2.20004 2.21377 2.22750 2.25147 2.25764 2.27573 2.29082 2.31671 2.35030 2.36207 2.36847 2.37945 2.41393 2.42066 2.42512 2.43525 2.45181 2.45646 2.46323 2.46983 2.48147 2.48835 2.50838 2.51633 2.52561 2.53687 2.54627 2.54969 2.55497 2.56035 2.56350 2.57205 2.57769 2.58111 2.60373 2.60902 2.61857 2.62747 2.64474 2.66370 2.67892 2.68362 2.69721 2.71466 2.71592 2.72263 2.73762 2.74579 2.75249 2.76032 2.76433 2.77458 2.77988 2.79663 2.80817 2.81737 2.82607 2.83527 2.84652 2.85638 2.87682 2.88289 2.89747 2.90294 2.92697 2.93658 2.94590 2.95024 2.96497 2.98058 2.98702 3.00642 3.02163 3.05343 3.06692 3.09490 3.12039 3.13143 3.13899 3.15687 3.20546 3.20976 3.23519 3.24497 3.28937 3.30251 3.34577 3.36683 3.38700 3.40110 3.41381 3.49853 3.53090 3.56986 3.59862 3.63032 3.64782 3.68921 3.78194 3.79676 3.80036 3.80740 3.81437 3.83431 3.84452 3.84654 3.85875 3.85953 3.89325 3.94825 3.99560 4.02706 4.05226 4.10845 4.16922 4.17636 4.20485 4.22625 4.23317 4.28036 4.29225 4.30667 4.37273 4.40116 4.42043 4.58263 4.84503 4.85613 4.98391 5.17960 5.34224 5.82268 6.86219 7.61928 7.67112 7.76222 23.62358 23.76848 23.77588 23.80895 23.91101 23.96914 23.97836 23.98226 23.99256 23.99824 24.00141 24.00707 24.09171 24.10597 24.20158 35.62298 48.11147 50.05780 289.81574 289.86607 289.972771020 .94422 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.111502 -0.338547 -0.000306 0.655643 0.443326 0.482541 -0.688801 -0.546693 -0.655278 -0.959018 0.779528 -0.505344 -0.685886 -0.222396 -0.477025 -0.455071 -0.327875 -0.179373 0.224980 0.343678 0.167972 0.181041 0.162096 0.155545 0.149142 0.158876 0.156337 0.151006 0.166171 0.179099 0.155491 0.164373 0.166409 0.166238 0.170311 0.156733 0.150912 0.154423 0.155908 0.155335 -0.00000 1.7077 0.1967 5.8770 6.1232 -126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372 -5.1440 6.1046 -0.9606 -6.5165 -5.1503 -0.7372 -77.8215 -29.2614 5.7224 -15.8919 0.6919 -27.6781 -27.6895 -20.2420 1.8882 -1.1168 -5631.0783 -1912.0360 -835.2267 125.8815 -96.7367 102.8321 19.3341 21.1606 10.9741 -1162.3749 -1027.9764 -467.9235 0.6598 18.3360 31.0922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2645135 RMSD=1.852e-09 Dipole=-0.1724227,-2.1049811,1.1588567 Quadrupole=-0.1879,-3.0500216,3.2379216,-6.1148404,-2.7708799,1.1501571 PG=C01 [X(C15H22Br1N1O1)] 0 2.6517256512 2.011549838 0.6668900406 0 -0.2792410852 1.3456597488 -0.7714848843 0 -0.4089790915 -0.0690256603 1.0034415331 0 2.339901284 -0.2242588638 -1.3051315992 0 -1.868777428 0.0336649545 1.2466053858 0 1.7690010445 0.3163094012 0.0285972909 0 1.5074897377 -1.4823675086 -1.646081219 0 3.8048892531 -0.6432376726 -1.0908043956 0 2.2554832468 0.7734082049 -2.4697328363 0 0.2617520352 0.5980971479 0.039679451 0 -2.6338009299 -0.3944076843 -0.0165989731 0 -2.1979201621 1.4595544318 1.7160664963 0 -2.1891017454 -0.9574078979 2.3808752442 0 -2.2457826307 -1.5598292353 -0.6906127747 0 -3.7393072311 0.3112998778 -0.4976644618 0 -2.9344394138 -2.0027845886 -1.8164876371 0 -4.4351887095 -0.1319903754 -1.6247338743 0 -4.0361357164 -1.288477861 -2.290368727 0 2.0237522552 -0.3884803943 0.8184808403 0 0.1199287766 -0.6484065869 1.6396466074 0 1.9314393445 -1.9672233109 -2.5297965706 0 0.4681948562 -1.2312694025 -1.8695107195 0 1.5216596002 -2.208104726 -0.8267262027 0 4.4399808882 0.2164657108 -0.8643855526 0 3.8981705041 -1.3623288607 -0.2704052512 0 4.1911545252 -1.1152860072 -1.9984723607 0 2.8221235539 1.6827420677 -2.2557313894 0 2.6825489002 0.3142237839 -3.3663516704 0 1.225515096 1.0569524901 -2.6844717069 0 -2.0108679419 2.1930282237 0.9317018618 0 -3.2418188946 1.5339566353 2.0280835891 0 -1.5714540312 1.7041025781 2.577178182 0 -1.6498219991 -0.683948095 3.2933214561 0 -1.9166456883 -1.9786943236 2.1029682662 0 -3.2593005706 -0.9367026229 2.5947449965 0 -1.3867687788 -2.1194680021 -0.3390075177 0 -4.0658474246 1.2204998873 -0.0097568373 0 -2.6089921919 -2.9036282011 -2.3260656091 0 -5.2868678048 0.4360890267 -1.9838365835 0 -4.5729813504 -1.6284515597 -3.1693491848 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0116,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; oldchk=opt-b3lyp-pople.chk #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 CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 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 78.9183361 15.9949146 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 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 3 0 2 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 24.5000000 5.6000000 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 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 574 A 554 A 554 882 574 81 81 1796.0886667032 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501746514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.332101 0.000000 3.716177 2.273440 0.000000 2.997490 3.099892 3.593042 0.000000 4.968204 2.884553 1.483471 4.928576 0.000000 2.015058 2.427960 2.417106 1.548216 3.846669 0.000000 4.343567 3.457610 3.562353 1.546607 4.697358 2.471472 0.000000 3.386321 4.553877 4.740493 1.538723 6.173506 2.513689 2.508090 0.000000 3.395351 3.104246 4.457802 1.535826 5.600707 2.585973 2.515238 2.511770 0.000000 2.846615 1.228622 1.350470 2.608350 2.512849 1.533404 2.953301 3.920807 3.209805 0.000000 5.847442 3.023514 2.469046 5.140718 1.537593 4.460025 4.581393 6.532424 5.593457 3.061447 0.000000 4.992448 3.143599 2.458597 5.705672 1.536844 4.459936 5.804223 6.952264 6.150164 3.098769 2.574742 0.000000 5.931784 4.346155 2.419790 5.885238 1.539935 4.777253 5.491516 6.933916 6.802827 3.729273 2.502521 2.506742 0.000000 6.211534 3.509372 2.909667 4.815587 2.536567 4.489504 3.873754 6.132775 5.373142 3.387876 1.401093 3.861486 3.130521 0.000000 6.715083 3.621731 3.672745 6.155940 2.572633 5.533393 5.662595 7.627441 6.327726 4.047155 1.396994 2.931717 3.506957 2.401868 0.000000 7.313500 4.399340 4.250809 5.589571 3.829530 5.559216 4.475557 6.913287 5.921932 4.519467 2.432459 5.000919 4.389327 1.392139 2.782462 0.000000 7.750526 4.492592 4.808496 6.783252 3.854672 6.436338 6.094210 8.273170 6.804327 5.036323 2.428983 4.324272 4.665954 2.775753 1.396797 2.406011 0.000000 8.022659 4.833213 5.049011 6.538892 4.353813 6.453879 5.584307 7.958452 6.623293 5.240241 2.817079 5.194443 5.034050 2.416240 2.420988 1.395898 1.392759 0.000000 2.485453 3.292265 2.460578 2.153288 3.938691 1.088826 2.745393 2.623494 3.495144 2.164373 4.731828 4.695041 4.529116 4.677430 5.952712 5.842320 6.910355 6.870021 0.000000 3.798897 3.154234 1.010041 3.712128 2.138844 2.499119 3.662898 4.586319 4.844497 2.033170 3.223460 3.133969 2.444693 3.443456 4.514736 4.807116 5.627785 5.755657 2.089598 0.000000 5.154440 4.353615 4.643758 2.169002 5.718952 3.433116 1.093513 2.708035 2.760376 3.996365 5.443467 6.842643 6.489475 4.582330 6.440388 4.918013 6.687389 6.010821 3.702960 4.733403 0.000000 4.660152 2.899118 3.220885 2.199063 4.095324 2.773069 1.092293 3.476449 2.751981 2.652208 3.708908 5.215848 5.020160 2.977151 4.686636 3.489408 5.031054 4.524311 3.217973 3.574242 1.765981 0.000000 4.616646 3.984412 3.413582 2.198644 4.562817 2.676831 1.094641 2.780591 3.482440 3.195746 4.605828 5.809715 5.061887 3.825233 5.842384 4.569311 6.358546 5.820400 2.503964 3.237360 1.768161 1.775217 0.000000 2.960572 4.853325 5.204104 2.190623 6.655083 2.818070 3.478015 1.092564 2.767554 4.291919 7.150545 7.229504 7.473582 6.919888 8.188054 7.759745 8.914493 8.725986 3.006021 5.067646 3.719526 4.345262 3.794280 0.000000 3.716881 5.003504 4.674062 2.189535 6.124362 2.727745 2.760842 1.094919 3.478051 4.142821 6.608172 7.005099 6.651927 6.161472 7.822004 7.034566 8.531871 8.187730 2.376446 4.293378 3.055941 3.786694 2.583144 1.771712 0.000000 4.387608 5.248446 5.591724 2.168361 6.969461 3.467752 2.731480 1.093568 2.745191 4.746572 7.143354 7.826102 7.740238 6.583485 8.196328 7.182956 8.690244 8.234288 3.627824 5.479851 2.472734 3.726998 3.113430 1.766814 1.770052 0.000000 2.945992 3.454718 4.912324 2.184681 6.081971 2.862580 3.481071 2.780839 1.092596 3.605672 6.252630 6.405141 7.319897 6.216714 6.929937 6.849384 7.507329 7.474294 3.791852 5.282999 3.767052 3.765848 4.344186 2.589068 3.791023 3.125602 0.000000 4.375946 4.070552 5.366518 2.157776 6.486344 3.515715 2.750970 2.711917 1.094148 4.188304 6.323494 7.138749 7.640723 5.912707 7.033464 6.270659 7.341289 6.990502 4.294255 5.705585 2.543421 3.087466 3.762911 3.059078 3.724708 2.488068 1.767993 0.000000 3.765230 2.450951 4.188091 2.187679 5.106381 2.864380 2.757882 3.476146 1.089653 2.925814 4.911040 5.589878 6.432340 4.782565 5.476092 5.236469 5.880493 5.774195 3.872614 4.777925 3.109324 2.544338 3.768225 3.788393 4.338632 3.739550 1.767651 1.771879 0.000000 4.673632 2.572433 2.772739 5.456729 2.186825 4.315679 5.703713 6.779231 5.637981 2.916215 2.825269 1.090046 3.472336 4.095245 2.927711 5.100037 4.221185 5.157939 4.791155 3.621496 6.695629 5.071327 5.911074 6.981846 7.000169 7.615507 5.811878 6.635611 4.984130 0.000000 6.067521 4.080430 3.412393 6.734779 2.178721 5.530726 6.719645 8.007730 7.143467 4.135770 2.875587 1.092069 2.727558 4.237323 2.849875 5.232948 4.188387 5.219780 5.734557 4.026778 7.732731 6.049952 6.696543 8.313375 8.040583 8.858935 7.425941 8.104679 6.510974 1.775294 0.000000 4.645317 3.607193 2.640450 5.838631 2.156197 4.424915 6.121226 6.918755 6.401793 3.320059 3.501429 1.092601 2.739281 4.667593 4.011751 5.907880 5.406318 6.222797 4.516351 3.045331 7.199312 5.705227 6.038152 7.084827 6.886837 7.879923 6.531539 7.440017 5.993897 1.771927 1.766514 0.000000 5.715520 4.745572 2.676074 6.105324 2.179898 4.831903 5.916400 6.998292 7.112531 3.985466 3.465201 2.717121 1.094605 4.122386 4.441626 5.431365 5.678925 6.102257 4.439289 2.422379 6.955640 5.607173 5.418131 7.428524 6.628768 7.893424 7.509428 8.007311 6.858011 3.739598 3.009050 2.494351 0.000000 6.233329 4.689873 2.669991 5.728122 2.187519 4.811865 5.101609 6.687271 6.774240 3.955051 2.741686 3.471363 1.092928 2.843919 3.915285 4.049521 4.863038 4.926464 4.439079 2.476281 6.022491 4.693261 4.523017 7.350552 6.310697 7.407598 7.406775 7.504900 6.481351 4.334053 3.755051 3.729212 1.778905 0.000000 6.881064 5.041967 3.377787 6.860589 2.166252 5.782644 6.403487 7.973216 7.680251 4.613218 2.739425 2.764173 1.091556 3.494150 3.369112 4.549839 4.453569 4.958987 5.600563 3.523424 7.366592 5.823278 6.015024 8.519056 7.721375 8.754360 8.208065 8.509117 7.208215 3.757594 2.534870 3.134164 1.772658 1.769269 0.000000 5.864007 3.663436 2.638666 4.291070 2.717072 4.003377 3.238992 5.449566 5.116124 3.200966 2.152875 4.206031 3.064618 1.083848 3.386479 2.142860 3.859537 3.393744 3.995967 2.889504 3.979100 2.563635 2.950370 6.299494 5.339340 5.905543 5.987103 5.625568 4.734435 4.538923 4.732002 4.812270 3.914553 2.502765 3.675896 0.000000 6.797750 3.864490 4.007759 6.693201 2.795378 5.904616 6.406648 8.160311 6.797837 4.372407 2.158409 2.554362 3.739061 3.392113 1.082279 3.864443 2.138643 3.390729 6.352796 4.871762 7.244282 5.479726 6.606285 8.607415 8.376427 8.808460 7.259629 7.591371 5.931219 2.460711 2.220376 3.626031 4.513804 4.395170 3.476704 4.294328 0.000000 7.796917 5.089294 4.894961 5.719517 4.683971 5.922775 4.407696 6.911810 6.099538 5.108816 3.410343 5.961977 5.110712 2.147655 3.867354 1.084945 3.392468 2.155626 6.138116 5.316005 4.640461 3.531898 4.449051 7.845987 6.996035 7.038997 7.108921 6.279902 5.524319 6.078380 6.249099 6.808044 6.117557 4.577247 5.339108 2.461125 4.949358 0.000000 8.516437 5.231963 5.742192 7.685331 4.720280 7.338223 7.068087 9.199049 7.565510 5.908303 3.405659 4.927308 5.530705 3.860611 2.149238 3.392643 1.084908 2.152307 7.872615 6.598425 7.627447 5.992821 7.395046 9.793518 9.514993 9.604160 8.208764 8.089363 6.579323 4.724339 4.634980 6.017891 6.506226 5.821645 5.192205 4.944402 2.450139 4.294397 0.000000 8.953364 5.747286 6.097779 7.296233 5.438383 7.364082 6.270073 8.687906 7.272298 6.215306 3.901682 6.248518 6.077678 3.400691 3.405224 2.157586 2.155045 1.084616 7.807510 6.790459 6.544561 5.221187 6.555038 9.484201 8.957405 8.856883 8.153912 7.513689 6.408515 6.163339 6.227851 7.289558 7.155631 5.914061 5.952231 4.289975 4.284476 2.488866 2.485438 0.000000 C15H22BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0996,-1.1145,-.4295;-.0237,-.1322,-1.2522;.3867,-.9162,.8419;-2.0872,1.6226,.2551;1.7488,-1.4526,.6013;-1.7576,.1198,.4285;-.9281,2.3935,.929;-3.3936,1.9395,1.0037;-2.2123,2.0688,-1.2092;-.3857,-.3234,-.0939;2.6689,-.323,.1098;1.6537,-2.6401,-.3696;2.2628,-1.9545,1.9634;2.6481,.9133,.7687;3.5669,-.4949,-.9465;3.4914,1.9502,.3793;4.4172,.5418,-1.3377;4.383,1.7687,-.6794;-1.855,-.1305,1.4837;.0004,-1.0496,1.7655;-1.1561,3.463,.9264;.0151,2.252,.3966;-.7902,2.0831,1.9696;-4.249,1.4309,.5527;-3.3336,1.64,2.0552;-3.5876,3.0152,.9701;-3.0146,1.532,-1.7209;-2.4495,3.1365,-1.2391;-1.2873,1.9052,-1.7614;1.3183,-2.3243,-1.3575;2.6199,-3.1397,-.4671;.9383,-3.3657,.0248;1.6206,-2.7547,2.3449;2.2924,-1.1457,2.6979;3.2741,-2.3496,1.8509;1.9547,1.0712,1.5866;3.6081,-1.4323,-1.4859;3.4502,2.9012,.8999;5.1018,.3873,-2.1651;5.039,2.5754,-.988; 0.5519708 0.1989507 0.1702894 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.31D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.26451349188 -3289.26451349 1 3.282797171337e+03 -1.140695953116e+04 3.038862656165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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 4.6558 266.30 0.0008 0.000 79 82 -0.37203 81 82 0.57853 -3289.09341712 2 Singlet-A 5.1846 239.14 0.0308 0.000 79 82 0.50609 80 82 0.28285 81 82 0.36102 81 84 -0.10362 3 Singlet-A 5.2460 236.34 0.0023 0.000 79 82 0.20342 80 82 -0.20242 80 83 -0.36144 80 84 0.16528 81 82 0.10561 81 83 0.22016 81 84 0.42284 4 Singlet-A 5.2775 234.93 0.0075 0.000 77 82 0.49845 78 82 -0.48492 5 Singlet-A 5.3374 232.29 0.0018 0.000 79 82 -0.21028 80 82 0.60622 80 83 -0.16865 81 84 0.17911 6 Singlet-A 5.5090 225.06 0.0034 0.000 76 82 0.62436 77 82 0.21011 78 82 0.14918 81 82 0.11217 7 Singlet-A 5.6561 219.21 0.0714 0.000 76 82 -0.23665 77 82 0.43345 78 82 0.46342 81 83 0.14291 8 Singlet-A 5.7021 217.44 0.0698 0.000 80 83 0.13450 80 84 0.21670 81 83 0.56812 81 84 -0.24687 9 Singlet-A 5.9877 207.07 0.0054 0.000 81 85 0.67472 81 87 0.14269 10 Singlet-A 6.0817 203.86 0.0631 0.000 77 83 0.12366 78 83 0.43978 78 84 0.10856 79 84 -0.30316 80 83 0.22528 80 84 -0.18289 81 84 0.27607 PT9566.600S 2024-08-22T15:44:56.000 -482.81746 -62.47039 -56.29066 -56.28689 -56.28680 -19.09704 -14.34451 -10.28504 -10.23695 -10.23201 -10.19676 -10.18400 -10.17315 -10.17260 -10.17135 -10.17111 -10.17108 -10.16372 -10.15721 -10.15510 -10.15403 -10.14744 -8.67992 -6.51094 -6.49864 -6.49830 -2.62183 -2.61848 -2.61820 -2.60845 -2.60844 -1.04957 -0.93857 -0.86015 -0.84446 -0.80062 -0.77758 -0.74716 -0.73683 -0.69764 -0.69366 -0.68319 -0.67926 -0.62807 -0.60632 -0.60083 -0.56725 -0.54641 -0.52028 -0.50769 -0.48236 -0.46826 -0.46067 -0.44800 -0.44436 -0.44230 -0.43950 -0.42485 -0.42035 -0.41286 -0.40154 -0.39805 -0.38914 -0.37921 -0.37518 -0.37424 -0.36606 -0.36227 -0.36002 -0.35487 -0.34490 -0.33754 -0.33472 -0.33187 -0.32384 -0.28787 -0.28135 -0.27054 -0.26728 -0.25647 -0.24528 -0.04191 -0.01617 -0.01335 -0.00209 0.01250 0.01363 0.02114 0.02954 0.03226 0.03596 0.03804 0.04076 0.04635 0.05096 0.05465 0.05554 0.05721 0.06289 0.06742 0.06916 0.07274 0.08061 0.08510 0.08545 0.08790 0.09159 0.09446 0.09892 0.10359 0.10807 0.11173 0.11576 0.11809 0.12327 0.12460 0.12920 0.13303 0.13478 0.13582 0.14269 0.14418 0.14618 0.15154 0.15601 0.16232 0.16373 0.16736 0.16923 0.17053 0.17497 0.17814 0.18339 0.18571 0.19302 0.19577 0.19636 0.19915 0.20383 0.20651 0.21086 0.21231 0.21382 0.21788 0.22232 0.22445 0.22962 0.23065 0.23197 0.23437 0.23741 0.24040 0.24547 0.24754 0.24829 0.25188 0.25336 0.25716 0.26119 0.26197 0.26490 0.27105 0.27405 0.27436 0.27983 0.28218 0.28636 0.29046 0.30123 0.30217 0.30442 0.31012 0.31445 0.32146 0.32343 0.32617 0.32852 0.33366 0.33678 0.34308 0.34976 0.35712 0.35831 0.36648 0.37735 0.38162 0.38727 0.39081 0.40300 0.40631 0.41075 0.42116 0.42641 0.44260 0.44780 0.45352 0.45889 0.46845 0.47360 0.48602 0.49769 0.50318 0.50664 0.51611 0.52833 0.53031 0.53301 0.53787 0.54413 0.55021 0.55562 0.55612 0.56391 0.56546 0.57374 0.57729 0.58300 0.59235 0.60305 0.61086 0.61294 0.62251 0.62721 0.63209 0.63600 0.64464 0.65262 0.65543 0.65644 0.65880 0.66878 0.67203 0.67997 0.68623 0.69271 0.70236 0.70366 0.70758 0.70852 0.71031 0.71471 0.71984 0.72909 0.73225 0.73501 0.74081 0.74566 0.74732 0.75418 0.76682 0.76948 0.77711 0.77968 0.78604 0.79563 0.80705 0.80955 0.81332 0.81758 0.82063 0.83169 0.84058 0.84925 0.85387 0.85750 0.87509 0.88042 0.89132 0.89943 0.90814 0.91853 0.93010 0.93726 0.94906 0.95587 0.96704 0.97857 0.99971 1.00744 1.02483 1.03087 1.03470 1.05075 1.06071 1.07711 1.08169 1.09217 1.10431 1.10850 1.12938 1.14154 1.15085 1.15674 1.17569 1.17943 1.18963 1.20813 1.24247 1.25138 1.26956 1.27941 1.29972 1.30502 1.32160 1.32743 1.35183 1.36189 1.40435 1.42461 1.43148 1.45415 1.46763 1.47361 1.47534 1.47818 1.48603 1.49939 1.50328 1.51190 1.52052 1.52149 1.52655 1.53628 1.53836 1.55178 1.55474 1.55875 1.56814 1.58080 1.58614 1.58804 1.59245 1.60321 1.61195 1.61481 1.63002 1.63470 1.64047 1.64516 1.65166 1.66512 1.67060 1.67663 1.69031 1.69227 1.69669 1.70884 1.72371 1.72500 1.73326 1.74747 1.75065 1.75686 1.77256 1.77851 1.78332 1.79225 1.79949 1.80618 1.81999 1.83146 1.83453 1.84255 1.85584 1.86354 1.87036 1.88855 1.89563 1.93304 1.94115 1.94679 1.95075 1.95873 1.97020 1.97196 1.97766 1.98362 1.98977 2.00799 2.01673 2.03252 2.03768 2.05480 2.06948 2.07822 2.08174 2.09737 2.10419 2.11463 2.13703 2.14577 2.15237 2.15962 2.17025 2.17665 2.20004 2.21377 2.22750 2.25147 2.25764 2.27573 2.29082 2.31671 2.35030 2.36207 2.36847 2.37945 2.41393 2.42066 2.42512 2.43525 2.45181 2.45646 2.46323 2.46983 2.48147 2.48835 2.50838 2.51633 2.52561 2.53687 2.54627 2.54969 2.55497 2.56035 2.56350 2.57205 2.57769 2.58111 2.60373 2.60902 2.61857 2.62747 2.64474 2.66370 2.67892 2.68362 2.69721 2.71466 2.71592 2.72263 2.73762 2.74579 2.75249 2.76032 2.76433 2.77458 2.77988 2.79663 2.80817 2.81737 2.82607 2.83527 2.84652 2.85638 2.87682 2.88289 2.89747 2.90294 2.92697 2.93658 2.94590 2.95024 2.96497 2.98058 2.98702 3.00642 3.02163 3.05343 3.06692 3.09490 3.12039 3.13143 3.13899 3.15687 3.20546 3.20976 3.23519 3.24497 3.28937 3.30251 3.34577 3.36683 3.38700 3.40110 3.41381 3.49853 3.53090 3.56986 3.59862 3.63032 3.64782 3.68921 3.78194 3.79676 3.80036 3.80740 3.81437 3.83431 3.84452 3.84654 3.85875 3.85953 3.89325 3.94825 3.99560 4.02706 4.05226 4.10845 4.16922 4.17636 4.20485 4.22625 4.23317 4.28036 4.29225 4.30667 4.37273 4.40116 4.42043 4.58263 4.84503 4.85613 4.98391 5.17960 5.34224 5.82268 6.86219 7.61928 7.67112 7.76222 23.62358 23.76848 23.77588 23.80895 23.91101 23.96914 23.97836 23.98226 23.99256 23.99824 24.00141 24.00707 24.09171 24.10597 24.20158 35.62298 48.11147 50.05780 289.81574 289.86607 289.972771020 .94422 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.111502 -0.338547 -0.000306 0.655643 0.443326 0.482541 -0.688801 -0.546693 -0.655278 -0.959018 0.779528 -0.505344 -0.685886 -0.222396 -0.477025 -0.455071 -0.327875 -0.179373 0.224980 0.343678 0.167972 0.181041 0.162096 0.155545 0.149142 0.158876 0.156337 0.151006 0.166171 0.179099 0.155491 0.164373 0.166409 0.166238 0.170311 0.156733 0.150912 0.154423 0.155908 0.155335 -0.00000 1.7077 0.1967 5.8770 6.1232 -126.6747 -115.4261 -122.4913 -6.5165 -5.1503 -0.7372 -5.1440 6.1046 -0.9606 -6.5165 -5.1503 -0.7372 -77.8215 -29.2614 5.7224 -15.8919 0.6919 -27.6781 -27.6895 -20.2420 1.8882 -1.1168 -5631.0783 -1912.0360 -835.2267 125.8815 -96.7367 102.8321 19.3341 21.1606 10.9741 -1162.3749 -1027.9764 -467.9235 0.6598 18.3360 31.0922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2645135 RMSD=1.741e-09 PG=C01 [X(C15H22Br1N1O1)] 0 2.6517256512 2.011549838 0.6668900406 0 -0.2792410852 1.3456597488 -0.7714848843 0 -0.4089790915 -0.0690256603 1.0034415331 0 2.339901284 -0.2242588638 -1.3051315992 0 -1.868777428 0.0336649545 1.2466053858 0 1.7690010445 0.3163094012 0.0285972909 0 1.5074897377 -1.4823675086 -1.646081219 0 3.8048892531 -0.6432376726 -1.0908043956 0 2.2554832468 0.7734082049 -2.4697328363 0 0.2617520352 0.5980971479 0.039679451 0 -2.6338009299 -0.3944076843 -0.0165989731 0 -2.1979201621 1.4595544318 1.7160664963 0 -2.1891017454 -0.9574078979 2.3808752442 0 -2.2457826307 -1.5598292353 -0.6906127747 0 -3.7393072311 0.3112998778 -0.4976644618 0 -2.9344394138 -2.0027845886 -1.8164876371 0 -4.4351887095 -0.1319903754 -1.6247338743 0 -4.0361357164 -1.288477861 -2.290368727 0 2.0237522552 -0.3884803943 0.8184808403 0 0.1199287766 -0.6484065869 1.6396466074 0 1.9314393445 -1.9672233109 -2.5297965706 0 0.4681948562 -1.2312694025 -1.8695107195 0 1.5216596002 -2.208104726 -0.8267262027 0 4.4399808882 0.2164657108 -0.8643855526 0 3.8981705041 -1.3623288607 -0.2704052512 0 4.1911545252 -1.1152860072 -1.9984723607 0 2.8221235539 1.6827420677 -2.2557313894 0 2.6825489002 0.3142237839 -3.3663516704 0 1.225515096 1.0569524901 -2.6844717069 0 -2.0108679419 2.1930282237 0.9317018618 0 -3.2418188946 1.5339566353 2.0280835891 0 -1.5714540312 1.7041025781 2.577178182 0 -1.6498219991 -0.683948095 3.2933214561 0 -1.9166456883 -1.9786943236 2.1029682662 0 -3.2593005706 -0.9367026229 2.5947449965 0 -1.3867687788 -2.1194680021 -0.3390075177 0 -4.0658474246 1.2204998873 -0.0097568373 0 -2.6089921919 -2.9036282011 -2.3260656091 0 -5.2868678048 0.4360890267 -1.9838365835 0 -4.5729813504 -1.6284515597 -3.1693491848 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6517,2.0116,.6669;-.2792,1.3457,-.7715;-.409,-.069,1.0034;2.3399,-.2243,-1.3051;-1.8688,.0337,1.2466;1.769,.3163,.0286;1.5075,-1.4824,-1.6461;3.8049,-.6432,-1.0908;2.2555,.7734,-2.4697;.2618,.5981,.0397;-2.6338,-.3944,-.0166;-2.1979,1.4596,1.7161;-2.1891,-.9574,2.3809;-2.2458,-1.5598,-.6906;-3.7393,.3113,-.4977;-2.9344,-2.0028,-1.8165;-4.4352,-.132,-1.6247;-4.0361,-1.2885,-2.2904;2.0238,-.3885,.8185;.1199,-.6484,1.6396;1.9314,-1.9672,-2.5298;.4682,-1.2313,-1.8695;1.5217,-2.2081,-.8267;4.44,.2165,-.8644;3.8982,-1.3623,-.2704;4.1912,-1.1153,-1.9985;2.8221,1.6827,-2.2557;2.6825,.3142,-3.3664;1.2255,1.057,-2.6845;-2.0109,2.193,.9317;-3.2418,1.534,2.0281;-1.5715,1.7041,2.5772;-1.6498,-.6839,3.2933;-1.9166,-1.9787,2.103;-3.2593,-.9367,2.5947;-1.3868,-2.1195,-.339;-4.0658,1.2205,-.0098;-2.609,-2.9036,-2.3261;-5.2869,.4361,-1.9838;-4.573,-1.6285,-3.1693; oldchk=opt-b3lyp-pople.chk #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 CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 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 78.9183361 15.9949146 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 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 3 0 2 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 24.5000000 5.6000000 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 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 1036 A 926 A 926 1344 1036 81 81 1796.0886667032 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501746514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.332101 0.000000 3.716177 2.273440 0.000000 2.997490 3.099892 3.593042 0.000000 4.968204 2.884553 1.483471 4.928576 0.000000 2.015058 2.427960 2.417106 1.548216 3.846669 0.000000 4.343567 3.457610 3.562353 1.546607 4.697358 2.471472 0.000000 3.386321 4.553877 4.740493 1.538723 6.173506 2.513689 2.508090 0.000000 3.395351 3.104246 4.457802 1.535826 5.600707 2.585973 2.515238 2.511770 0.000000 2.846615 1.228622 1.350470 2.608350 2.512849 1.533404 2.953301 3.920807 3.209805 0.000000 5.847442 3.023514 2.469046 5.140718 1.537593 4.460025 4.581393 6.532424 5.593457 3.061447 0.000000 4.992448 3.143599 2.458597 5.705672 1.536844 4.459936 5.804223 6.952264 6.150164 3.098769 2.574742 0.000000 5.931784 4.346155 2.419790 5.885238 1.539935 4.777253 5.491516 6.933916 6.802827 3.729273 2.502521 2.506742 0.000000 6.211534 3.509372 2.909667 4.815587 2.536567 4.489504 3.873754 6.132775 5.373142 3.387876 1.401093 3.861486 3.130521 0.000000 6.715083 3.621731 3.672745 6.155940 2.572633 5.533393 5.662595 7.627441 6.327726 4.047155 1.396994 2.931717 3.506957 2.401868 0.000000 7.313500 4.399340 4.250809 5.589571 3.829530 5.559216 4.475557 6.913287 5.921932 4.519467 2.432459 5.000919 4.389327 1.392139 2.782462 0.000000 7.750526 4.492592 4.808496 6.783252 3.854672 6.436338 6.094210 8.273170 6.804327 5.036323 2.428983 4.324272 4.665954 2.775753 1.396797 2.406011 0.000000 8.022659 4.833213 5.049011 6.538892 4.353813 6.453879 5.584307 7.958452 6.623293 5.240241 2.817079 5.194443 5.034050 2.416240 2.420988 1.395898 1.392759 0.000000 2.485453 3.292265 2.460578 2.153288 3.938691 1.088826 2.745393 2.623494 3.495144 2.164373 4.731828 4.695041 4.529116 4.677430 5.952712 5.842320 6.910355 6.870021 0.000000 3.798897 3.154234 1.010041 3.712128 2.138844 2.499119 3.662898 4.586319 4.844497 2.033170 3.223460 3.133969 2.444693 3.443456 4.514736 4.807116 5.627785 5.755657 2.089598 0.000000 5.154440 4.353615 4.643758 2.169002 5.718952 3.433116 1.093513 2.708035 2.760376 3.996365 5.443467 6.842643 6.489475 4.582330 6.440388 4.918013 6.687389 6.010821 3.702960 4.733403 0.000000 4.660152 2.899118 3.220885 2.199063 4.095324 2.773069 1.092293 3.476449 2.751981 2.652208 3.708908 5.215848 5.020160 2.977151 4.686636 3.489408 5.031054 4.524311 3.217973 3.574242 1.765981 0.000000 4.616646 3.984412 3.413582 2.198644 4.562817 2.676831 1.094641 2.780591 3.482440 3.195746 4.605828 5.809715 5.061887 3.825233 5.842384 4.569311 6.358546 5.820400 2.503964 3.237360 1.768161 1.775217 0.000000 2.960572 4.853325 5.204104 2.190623 6.655083 2.818070 3.478015 1.092564 2.767554 4.291919 7.150545 7.229504 7.473582 6.919888 8.188054 7.759745 8.914493 8.725986 3.006021 5.067646 3.719526 4.345262 3.794280 0.000000 3.716881 5.003504 4.674062 2.189535 6.124362 2.727745 2.760842 1.094919 3.478051 4.142821 6.608172 7.005099 6.651927 6.161472 7.822004 7.034566 8.531871 8.187730 2.376446 4.293378 3.055941 3.786694 2.583144 1.771712 0.000000 4.387608 5.248446 5.591724 2.168361 6.969461 3.467752 2.731480 1.093568 2.745191 4.746572 7.143354 7.826102 7.740238 6.583485 8.196328 7.182956 8.690244 8.234288 3.627824 5.479851 2.472734 3.726998 3.113430 1.766814 1.770052 0.000000 2.945992 3.454718 4.912324 2.184681 6.081971 2.862580 3.481071 2.780839 1.092596 3.605672 6.252630 6.405141 7.319897 6.216714 6.929937 6.849384 7.507329 7.474294 3.791852 5.282999 3.767052 3.765848 4.344186 2.589068 3.791023 3.125602 0.000000 4.375946 4.070552 5.366518 2.157776 6.486344 3.515715 2.750970 2.711917 1.094148 4.188304 6.323494 7.138749 7.640723 5.912707 7.033464 6.270659 7.341289 6.990502 4.294255 5.705585 2.543421 3.087466 3.762911 3.059078 3.724708 2.488068 1.767993 0.000000 3.765230 2.450951 4.188091 2.187679 5.106381 2.864380 2.757882 3.476146 1.089653 2.925814 4.911040 5.589878 6.432340 4.782565 5.476092 5.236469 5.880493 5.774195 3.872614 4.777925 3.109324 2.544338 3.768225 3.788393 4.338632 3.739550 1.767651 1.771879 0.000000 4.673632 2.572433 2.772739 5.456729 2.186825 4.315679 5.703713 6.779231 5.637981 2.916215 2.825269 1.090046 3.472336 4.095245 2.927711 5.100037 4.221185 5.157939 4.791155 3.621496 6.695629 5.071327 5.911074 6.981846 7.000169 7.615507 5.811878 6.635611 4.984130 0.000000 6.067521 4.080430 3.412393 6.734779 2.178721 5.530726 6.719645 8.007730 7.143467 4.135770 2.875587 1.092069 2.727558 4.237323 2.849875 5.232948 4.188387 5.219780 5.734557 4.026778 7.732731 6.049952 6.696543 8.313375 8.040583 8.858935 7.425941 8.104679 6.510974 1.775294 0.000000 4.645317 3.607193 2.640450 5.838631 2.156197 4.424915 6.121226 6.918755 6.401793 3.320059 3.501429 1.092601 2.739281 4.667593 4.011751 5.907880 5.406318 6.222797 4.516351 3.045331 7.199312 5.705227 6.038152 7.084827 6.886837 7.879923 6.531539 7.440017 5.993897 1.771927 1.766514 0.000000 5.715520 4.745572 2.676074 6.105324 2.179898 4.831903 5.916400 6.998292 7.112531 3.985466 3.465201 2.717121 1.094605 4.122386 4.441626 5.431365 5.678925 6.102257 4.439289 2.422379 6.955640 5.607173 5.418131 7.428524 6.628768 7.893424 7.509428 8.007311 6.858011 3.739598 3.009050 2.494351 0.000000 6.233329 4.689873 2.669991 5.728122 2.187519 4.811865 5.101609 6.687271 6.774240 3.955051 2.741686 3.471363 1.092928 2.843919 3.915285 4.049521 4.863038 4.926464 4.439079 2.476281 6.022491 4.693261 4.523017 7.350552 6.310697 7.407598 7.406775 7.504900 6.481351 4.334053 3.755051 3.729212 1.778905 0.000000 6.881064 5.041967 3.377787 6.860589 2.166252 5.782644 6.403487 7.973216 7.680251 4.613218 2.739425 2.764173 1.091556 3.494150 3.369112 4.549839 4.453569 4.958987 5.600563 3.523424 7.366592 5.823278 6.015024 8.519056 7.721375 8.754360 8.208065 8.509117 7.208215 3.757594 2.534870 3.134164 1.772658 1.769269 0.000000 5.864007 3.663436 2.638666 4.291070 2.717072 4.003377 3.238992 5.449566 5.116124 3.200966 2.152875 4.206031 3.064618 1.083848 3.386479 2.142860 3.859537 3.393744 3.995967 2.889504 3.979100 2.563635 2.950370 6.299494 5.339340 5.905543 5.987103 5.625568 4.734435 4.538923 4.732002 4.812270 3.914553 2.502765 3.675896 0.000000 6.797750 3.864490 4.007759 6.693201 2.795378 5.904616 6.406648 8.160311 6.797837 4.372407 2.158409 2.554362 3.739061 3.392113 1.082279 3.864443 2.138643 3.390729 6.352796 4.871762 7.244282 5.479726 6.606285 8.607415 8.376427 8.808460 7.259629 7.591371 5.931219 2.460711 2.220376 3.626031 4.513804 4.395170 3.476704 4.294328 0.000000 7.796917 5.089294 4.894961 5.719517 4.683971 5.922775 4.407696 6.911810 6.099538 5.108816 3.410343 5.961977 5.110712 2.147655 3.867354 1.084945 3.392468 2.155626 6.138116 5.316005 4.640461 3.531898 4.449051 7.845987 6.996035 7.038997 7.108921 6.279902 5.524319 6.078380 6.249099 6.808044 6.117557 4.577247 5.339108 2.461125 4.949358 0.000000 8.516437 5.231963 5.742192 7.685331 4.720280 7.338223 7.068087 9.199049 7.565510 5.908303 3.405659 4.927308 5.530705 3.860611 2.149238 3.392643 1.084908 2.152307 7.872615 6.598425 7.627447 5.992821 7.395046 9.793518 9.514993 9.604160 8.208764 8.089363 6.579323 4.724339 4.634980 6.017891 6.506226 5.821645 5.192205 4.944402 2.450139 4.294397 0.000000 8.953364 5.747286 6.097779 7.296233 5.438383 7.364082 6.270073 8.687906 7.272298 6.215306 3.901682 6.248518 6.077678 3.400691 3.405224 2.157586 2.155045 1.084616 7.807510 6.790459 6.544561 5.221187 6.555038 9.484201 8.957405 8.856883 8.153912 7.513689 6.408515 6.163339 6.227851 7.289558 7.155631 5.914061 5.952231 4.289975 4.284476 2.488866 2.485438 0.000000 C15H22BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0996,-1.1145,-.4295;-.0237,-.1322,-1.2522;.3867,-.9162,.8419;-2.0872,1.6226,.2551;1.7488,-1.4526,.6013;-1.7576,.1198,.4285;-.9281,2.3935,.929;-3.3936,1.9395,1.0037;-2.2123,2.0688,-1.2092;-.3857,-.3234,-.0939;2.6689,-.323,.1098;1.6537,-2.6401,-.3696;2.2628,-1.9545,1.9634;2.6481,.9133,.7687;3.5669,-.4949,-.9465;3.4914,1.9502,.3793;4.4172,.5418,-1.3377;4.383,1.7687,-.6794;-1.855,-.1305,1.4837;.0004,-1.0496,1.7655;-1.1561,3.463,.9264;.0151,2.252,.3966;-.7902,2.0831,1.9696;-4.249,1.4309,.5527;-3.3336,1.64,2.0552;-3.5876,3.0152,.9701;-3.0146,1.532,-1.7209;-2.4495,3.1365,-1.2391;-1.2873,1.9052,-1.7614;1.3183,-2.3243,-1.3575;2.6199,-3.1397,-.4671;.9383,-3.3657,.0248;1.6206,-2.7547,2.3449;2.2924,-1.1457,2.6979;3.2741,-2.3496,1.8509;1.9547,1.0712,1.5866;3.6081,-1.4323,-1.4859;3.4502,2.9012,.8999;5.1018,.3873,-2.1651;5.039,2.5754,-.988; 0.5519708 0.1989507 0.1702894 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= 926 RedAO= T EigKep= 1.19D-06 NBF= 926 NBsUse= 924 1.00D-06 EigRej= 8.94D-07 NBFU= 924 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= 1025 1024 1024 1025 1025 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.27050117612 -3289.31245412735 -0.041952951232 -3289.31242345217 0.000030675179 -3289.31259879280 -0.000175340629 -3289.31261795582 -0.000019163023 -3289.31262074071 -0.000002784888 -3289.31262094327 -0.000000202557 -3289.31262096401 -0.000000020749 -3289.31262096471 -0.000000000694 -3289.31262096496 -0.000000000252 -3289.31262096523 -0.000000000274 -3289.31262097 11 3.282661102281e+03 -1.140705375714e+04 3.039044843726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547582567 LenY= 7546508235 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. PT7426.100S 2024-08-22T16:00:28.000 -482.81584 -62.46891 -56.28901 -56.28537 -56.28529 -19.09585 -14.34317 -10.28201 -10.23518 -10.23057 -10.19558 -10.18285 -10.17189 -10.17138 -10.17011 -10.16990 -10.16986 -10.16243 -10.15592 -10.15372 -10.15281 -10.14627 -8.67973 -6.50977 -6.49886 -6.49859 -2.62085 -2.61785 -2.61763 -2.60890 -2.60889 -1.04593 -0.93637 -0.85854 -0.84296 -0.79923 -0.77643 -0.74587 -0.73554 -0.69659 -0.69291 -0.68262 -0.67855 -0.62685 -0.60492 -0.59951 -0.56574 -0.54525 -0.51909 -0.50631 -0.48130 -0.46733 -0.45957 -0.44716 -0.44348 -0.44139 -0.43842 -0.42405 -0.41936 -0.41216 -0.40071 -0.39744 -0.38863 -0.37868 -0.37473 -0.37354 -0.36593 -0.36214 -0.35912 -0.35427 -0.34424 -0.33660 -0.33387 -0.33134 -0.32308 -0.28802 -0.28162 -0.27032 -0.26690 -0.25641 -0.24503 -0.04072 -0.01645 -0.01375 -0.00292 0.01180 0.01241 0.02010 0.02855 0.03102 0.03505 0.03704 0.03939 0.04548 0.04905 0.05339 0.05409 0.05608 0.06138 0.06607 0.06811 0.07146 0.07972 0.08336 0.08418 0.08642 0.08954 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0.55535 0.56096 0.56217 0.56237 0.56771 0.57421 0.57642 0.58051 0.58402 0.58769 0.59137 0.59433 0.59715 0.60263 0.60457 0.60868 0.61207 0.61383 0.61706 0.61942 0.62328 0.63368 0.63393 0.63888 0.64208 0.64912 0.65021 0.65643 0.66038 0.66500 0.67110 0.67671 0.68501 0.68904 0.69339 0.70385 0.70536 0.71405 0.71619 0.71920 0.72221 0.73147 0.73431 0.73792 0.74097 0.75017 0.75104 0.75583 0.76129 0.76547 0.77034 0.77367 0.77743 0.78021 0.79202 0.79829 0.80332 0.80592 0.81335 0.81680 0.82063 0.82537 0.83331 0.83703 0.84101 0.84520 0.85210 0.85777 0.85917 0.87204 0.87557 0.89078 0.89661 0.89838 0.90302 0.90711 0.92121 0.92268 0.92944 0.94035 0.94619 0.94911 0.95118 0.96401 0.97002 0.98072 0.98475 0.98900 1.00061 1.00650 1.01435 1.01775 1.01973 1.02466 1.03455 1.03838 1.04010 1.04513 1.05750 1.06157 1.06470 1.07418 1.07570 1.08008 1.08202 1.09334 1.10011 1.10332 1.11169 1.11488 1.12788 1.13051 1.13854 1.14260 1.14900 1.15617 1.15799 1.16172 1.17026 1.17802 1.18134 1.18699 1.19002 1.19206 1.19909 1.20311 1.20461 1.21231 1.22100 1.22353 1.23424 1.23650 1.24322 1.24672 1.24942 1.25339 1.25389 1.25889 1.26441 1.26966 1.27322 1.28461 1.29203 1.30052 1.30130 1.31325 1.31728 1.31985 1.32433 1.32694 1.33959 1.34290 1.34754 1.34971 1.36225 1.36761 1.37041 1.37727 1.38214 1.38884 1.39214 1.39671 1.40403 1.40567 1.41252 1.41935 1.42382 1.42761 1.43146 1.43344 1.44138 1.44465 1.44720 1.45471 1.46104 1.46293 1.46854 1.48000 1.48665 1.49486 1.49720 1.50331 1.50996 1.51605 1.51783 1.52326 1.52773 1.53355 1.53996 1.54811 1.55457 1.55944 1.56390 1.57119 1.57488 1.58066 1.58352 1.59209 1.59566 1.60522 1.61617 1.62222 1.63428 1.63809 1.64023 1.65037 1.65224 1.65602 1.66758 1.67912 1.68453 1.69040 1.69611 1.70520 1.71410 1.71735 1.73649 1.74373 1.75938 1.76888 1.77809 1.78777 1.79303 1.81471 1.81627 1.82625 1.82905 1.83010 1.83243 1.85755 1.86377 1.87071 1.87436 1.89561 1.89981 1.90848 1.91724 1.92224 1.92965 1.93730 1.94469 1.96112 1.96690 1.97601 1.97904 1.98758 1.99439 2.00396 2.02913 2.03821 2.04040 2.05396 2.05997 2.06836 2.08344 2.08780 2.09644 2.10155 2.11547 2.12820 2.13268 2.13558 2.14987 2.15863 2.16508 2.17470 2.17749 2.19061 2.19683 2.21386 2.21661 2.23947 2.24758 2.26667 2.27441 2.29340 2.32069 2.33464 2.34567 2.36644 2.37852 2.38471 2.38629 2.40225 2.41791 2.42775 2.43317 2.45567 2.46177 2.47007 2.47741 2.48426 2.49919 2.51459 2.53112 2.53950 2.56488 2.58555 2.60204 2.60708 2.61644 2.65232 2.68606 2.69768 2.74814 2.76559 2.77322 2.78256 2.79453 2.79823 2.81181 2.81876 2.82442 2.82671 2.84008 2.84162 2.85728 2.86151 2.86633 2.87879 2.88238 2.88931 2.89578 2.90627 2.90894 2.91316 2.91922 2.92512 2.93234 2.94824 2.95277 2.97412 2.97758 2.98701 2.99358 2.99830 3.00176 3.01533 3.01936 3.03334 3.03766 3.05224 3.06030 3.07175 3.07964 3.08989 3.09573 3.11020 3.11089 3.12284 3.13196 3.13586 3.14178 3.15622 3.16845 3.17939 3.18655 3.20391 3.20518 3.20874 3.22129 3.23718 3.24188 3.24601 3.25191 3.26046 3.26642 3.27175 3.27538 3.28395 3.28655 3.29379 3.29821 3.29986 3.30473 3.31348 3.32320 3.33091 3.33460 3.34513 3.35220 3.36111 3.36491 3.37954 3.38329 3.39325 3.40044 3.41074 3.42647 3.43395 3.44389 3.45120 3.45799 3.46249 3.47639 3.47949 3.49402 3.50142 3.51330 3.51674 3.52971 3.54073 3.55370 3.56724 3.57936 3.58868 3.59913 3.60653 3.62098 3.63636 3.65424 3.65872 3.66643 3.67126 3.68666 3.70049 3.71738 3.72638 3.73851 3.75305 3.75745 3.76874 3.77368 3.78374 3.78836 3.80363 3.81689 3.82255 3.83891 3.84325 3.86335 3.87742 3.88936 3.89405 3.89810 3.91014 3.91589 3.92212 3.93664 3.94165 3.96270 3.97044 3.98120 3.99192 4.00249 4.01230 4.02303 4.04043 4.06257 4.07773 4.08401 4.11087 4.11335 4.15593 4.16193 4.17920 4.20639 4.20806 4.21280 4.22293 4.24590 4.24920 4.26514 4.28447 4.30061 4.31041 4.31787 4.33767 4.34497 4.34884 4.35922 4.36158 4.36802 4.37575 4.37797 4.38372 4.39477 4.40570 4.41035 4.41397 4.42271 4.42482 4.42987 4.44344 4.45487 4.47442 4.47797 4.48591 4.49568 4.51155 4.51609 4.52545 4.52912 4.53316 4.55748 4.55955 4.56666 4.57546 4.58127 4.59761 4.60707 4.60874 4.61963 4.62752 4.63803 4.64805 4.65735 4.66123 4.67358 4.68108 4.68598 4.70352 4.71280 4.72824 4.74291 4.75818 4.76214 4.77452 4.78836 4.79451 4.80177 4.80836 4.83508 4.86714 4.87953 4.89350 4.90979 4.91769 4.93982 4.98868 4.99860 5.02195 5.04388 5.05017 5.06087 5.14961 5.18199 5.20194 5.22535 5.33232 5.36668 5.37570 5.42340 5.45788 5.48761 5.50162 5.54470 5.56598 5.63707 5.64186 5.66249 5.69825 5.76033 5.78836 5.81826 5.82232 5.82888 5.84098 5.84463 5.86933 5.87474 5.90443 5.91066 5.92703 5.94574 5.96993 5.97116 5.99007 6.01462 6.10993 6.24212 6.32875 6.33743 6.65045 6.77811 7.00556 7.08862 7.10632 7.11623 7.15953 7.18736 7.20414 7.22566 7.24161 7.24870 7.26298 7.27812 7.28735 7.29739 7.31897 7.32263 7.32488 7.34034 7.34332 7.35033 7.35277 7.37112 7.41567 7.42743 7.44695 7.45804 7.47042 7.48379 7.49430 7.50931 7.55459 7.58719 7.60686 7.61996 7.63678 7.65561 7.66389 7.69572 7.70705 7.73593 7.73648 7.75711 7.76847 7.78793 7.80256 7.81159 7.82204 7.84077 7.88169 7.89782 7.91282 7.96174 7.98578 7.99211 8.00087 8.00573 8.01133 8.03316 8.07050 8.09623 8.10494 8.12990 8.22429 8.23789 8.25132 8.29028 8.30975 8.32630 8.37669 8.40445 8.43906 8.46943 8.51960 8.56730 8.68397 8.71557 8.73392 8.77743 8.81769 8.83504 8.90268 8.91041 9.01695 9.13269 9.39487 10.42057 10.67537 10.90604 11.23251 11.40880 14.50169 14.51544 14.70739 14.87558 15.13470 24.01442 24.28105 24.33700 24.40371 24.41486 24.42959 24.44773 24.50775 24.53294 24.96604 24.97577 25.21200 25.37645 25.41229 25.79895 36.19850 48.30056 50.49532 289.90268 290.01233 290.381781021 .17849 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.108371 -0.793994 -0.639669 -0.256188 0.325660 0.549030 -0.558476 -0.277723 -0.478101 0.138036 1.443187 -0.269105 -0.533891 -0.430338 -0.758089 -0.409374 -0.217163 -0.469419 0.173380 0.281863 0.162093 0.246923 0.160414 0.160100 0.152517 0.156538 0.157720 0.152288 0.171162 0.179804 0.171926 0.148978 0.167183 0.171379 0.166244 0.162489 0.151274 0.149058 0.149253 0.151401 -0.00000 1.6962 0.1942 5.8300 6.0748 -126.6839 -115.5340 -122.2907 -6.6070 -5.0184 -0.8350 -5.1810 5.9689 -0.7878 -6.6070 -5.0184 -0.8350 -77.7714 -29.6615 5.5063 -16.2283 0.7794 -26.3991 -27.9227 -20.1748 1.9595 -1.0703 -5630.7211 -1914.1797 -834.6947 121.1921 -92.4658 101.5169 18.5337 21.9146 10.7540 -1165.9975 -1028.3148 -467.9512 -0.3316 18.0620 31.0458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Single Point CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.312621 RMSD=5.448e-09 Dipole=-0.1719199,-2.0881872,1.1498519 Quadrupole=-0.2300952,-3.0295698,3.259665,-6.0722233,-2.8436364,0.9929875 PG=C01 [X(C15H22Br1N1O1)] 0 2.6517256512 2.011549838 0.6668900406 0 -0.2792410852 1.3456597488 -0.7714848843 0 -0.4089790915 -0.0690256603 1.0034415331 0 2.339901284 -0.2242588638 -1.3051315992 0 -1.868777428 0.0336649545 1.2466053858 0 1.7690010445 0.3163094012 0.0285972909 0 1.5074897377 -1.4823675086 -1.646081219 0 3.8048892531 -0.6432376726 -1.0908043956 0 2.2554832468 0.7734082049 -2.4697328363 0 0.2617520352 0.5980971479 0.039679451 0 -2.6338009299 -0.3944076843 -0.0165989731 0 -2.1979201621 1.4595544318 1.7160664963 0 -2.1891017454 -0.9574078979 2.3808752442 0 -2.2457826307 -1.5598292353 -0.6906127747 0 -3.7393072311 0.3112998778 -0.4976644618 0 -2.9344394138 -2.0027845886 -1.8164876371 0 -4.4351887095 -0.1319903754 -1.6247338743 0 -4.0361357164 -1.288477861 -2.290368727 0 2.0237522552 -0.3884803943 0.8184808403 0 0.1199287766 -0.6484065869 1.6396466074 0 1.9314393445 -1.9672233109 -2.5297965706 0 0.4681948562 -1.2312694025 -1.8695107195 0 1.5216596002 -2.208104726 -0.8267262027 0 4.4399808882 0.2164657108 -0.8643855526 0 3.8981705041 -1.3623288607 -0.2704052512 0 4.1911545252 -1.1152860072 -1.9984723607 0 2.8221235539 1.6827420677 -2.2557313894 0 2.6825489002 0.3142237839 -3.3663516704 0 1.225515096 1.0569524901 -2.6844717069 0 -2.0108679419 2.1930282237 0.9317018618 0 -3.2418188946 1.5339566353 2.0280835891 0 -1.5714540312 1.7041025781 2.577178182 0 -1.6498219991 -0.683948095 3.2933214561 0 -1.9166456883 -1.9786943236 2.1029682662 0 -3.2593005706 -0.9367026229 2.5947449965 0 -1.3867687788 -2.1194680021 -0.3390075177 0 -4.0658474246 1.2204998873 -0.0097568373 0 -2.6089921919 -2.9036282011 -2.3260656091 0 -5.2868678048 0.4360890267 -1.9838365835 0 -4.5729813504 -1.6284515597 -3.1693491848