Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Bromopropylate CONF2 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 106 106 632 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H16Br2O3)] C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 411.9880999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1813,-1.8246,.2157;-5.271,-1.7261,.6842;-.0946,2.5516,.5372;-.2693,1.1111,-2.6842;.3475,3.393,-1.4908;-.1036,1.0448,-1.298;1.1922,.3249,-.9134;-1.349,.3636,-.7495;.0628,2.4774,-.7587;.1555,3.8063,1.2274;1.4613,-.0297,.4078;-1.3815,-1.0064,-.5247;2.141,.0356,-1.8848;-2.5251,1.0908,-.5844;2.6419,-.668,.7496;-2.5448,-1.6387,-.1073;3.3321,-.5987,-1.5572;-3.6933,.4788,-.1615;-.6509,3.7418,2.5042;1.6421,3.9573,1.4715;3.5727,-.9494,-.2402;-3.6912,-.8867,.0837;-.2102,4.6243,.603;.745,.1693,1.1937;-.4968,-1.6117,-.6712;1.9664,.2927,-2.92;-2.5577,2.155,-.7854;.1348,1.9297,-3.0068;2.8191,-.9416,1.7812;-2.5369,-2.7072,.0619;4.0516,-.8118,-2.3364;-4.588,1.0723,-.0294;-.329,2.916,3.141;-.5184,4.6673,3.0642;-1.7159,3.6276,2.2992;2.2104,3.9969,.5422;2.0281,3.138,2.0801;1.8273,4.8886,2.0076; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460959/Gau-339659.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460959/" 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 Bromopropylate CONF2 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.8872 1.887 1.3075 1.4537 1.3976 0.9682 1.2064 1.5314 1.5218 1.5397 1.3942 1.3884 1.3888 1.3926 1.5115 1.514 1.0921 1.385 1.0818 1.3882 1.0819 1.3886 1.0809 1.3849 1.0835 1.3875 1.0819 1.3843 1.0819 1.384 1.0818 1.3873 1.0818 1.0914 1.0898 1.0905 1.0901 1.0912 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 119.9206 108.7233 111.8215 106.3604 108.4306 113.0468 104.9472 112.2492 121.3943 120.0322 118.5613 121.2719 120.0104 118.4353 125.9314 112.765 121.2688 105.8113 109.3627 108.5097 113.069 109.6462 110.2617 121.0387 120.9177 118.0339 121.1729 120.721 118.106 121.0862 120.6699 118.2422 121.186 121.0786 117.7351 119.2952 119.4363 121.2679 119.21 119.3924 121.3975 119.2984 119.3784 121.3229 119.1885 119.5035 121.308 111.5795 109.4527 111.5141 107.8657 108.5703 107.715 112.2143 111.2503 109.3439 108.5631 107.4274 107.8772 119.5753 119.7067 120.7177 119.7069 119.5274 120.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -3.7846 174.0783 156.2198 -81.6949 38.6196 -90.5648 145.5838 24.6678 -170.3363 10.9556 -50.3306 130.9614 72.3167 -106.3914 94.075 -79.7262 -29.0112 157.1876 -147.4939 38.7048 164.6724 -17.3521 -75.6908 102.2847 47.4707 -134.5537 -179.3078 1.8493 -0.5813 -179.4242 179.0435 -1.4439 0.2991 179.8118 -175.7543 4.2384 -1.8581 178.1346 176.1896 -3.6366 2.214 -177.6123 61.6038 -179.0836 -59.9993 -58.0754 61.2372 -179.6784 178.4397 -62.2477 56.8367 62.0761 -59.779 -178.8309 179.6942 57.8391 -61.2127 -57.1609 -179.016 61.9322 0.416 -179.3042 179.2914 -0.4289 0.1662 -179.8224 -179.8267 0.1847 0.1421 179.9387 -179.3821 0.4146 -0.8675 179.1702 178.9643 -0.9979 -179.7742 0.0399 -0.0593 179.7549 -178.7752 1.2352 1.2132 -178.7764 179.4986 -0.3153 -0.294 179.8921 179.121 -0.8894 -0.9175 179.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 658 A 632 A 1036 658 2580.0828354393 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 632 RedAO= T EigKep= 1.23D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.98D-07 NBFU= 628 Berny optimization. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00358 0.00577 0.00617 0.00730 0.00910 0.01018 0.01587 0.01713 0.02129 0.02220 0.02235 0.02245 0.02253 0.02262 0.02267 0.02267 0.02270 0.02272 0.02275 0.02277 0.02285 0.02297 0.02305 0.02397 0.02899 0.03812 0.05073 0.05232 0.05581 0.05714 0.05884 0.05890 0.06944 0.07882 0.08943 0.10158 0.14055 0.15660 0.15955 0.15990 0.15995 0.16000 0.16000 0.16003 0.16005 0.16022 0.16022 0.16051 0.16084 0.16102 0.16360 0.17012 0.18402 0.18913 0.18987 0.19163 0.20318 0.21994 0.22040 0.22684 0.23081 0.23744 0.24290 0.24647 0.24982 0.25022 0.25104 0.26282 0.26707 0.27977 0.29546 0.30590 0.31125 0.31231 0.32838 0.33689 0.34595 0.34663 0.34710 0.34753 0.34802 0.34831 0.35135 0.35658 0.35771 0.35775 0.35782 0.35875 0.35991 0.36090 0.37124 0.43172 0.43386 0.43799 0.43899 0.45379 0.47278 0.47445 0.47834 0.47937 0.48088 0.48541 0.49592 0.50451 0.53728 0.62748 1.04255 -1.91529774e-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 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 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 3.63891 3.63899 2.49302 2.79814 2.68870 1.83430 2.29580 2.91148 2.88998 2.93472 2.64611 2.63488 2.63410 2.64391 2.86261 2.86925 2.06178 2.62876 2.04507 2.63750 2.04562 2.63701 2.04451 2.62746 2.04968 2.63143 2.04600 2.62459 2.04589 2.62512 2.04610 2.63243 2.04583 2.06662 2.06557 2.06471 2.06357 2.06608 2.06616 2.07622 1.88150 1.94644 1.85342 1.87613 1.99107 1.83754 1.95784 2.10899 2.09850 2.07551 2.13082 2.07546 2.07435 2.19609 1.96880 2.11752 1.83666 1.89302 1.86664 1.99240 1.93397 1.93388 2.11080 2.09643 2.07593 2.11013 2.10374 2.06931 2.10969 2.09419 2.07928 2.11362 2.09882 2.07074 2.07588 2.09619 2.11111 2.07634 2.09474 2.11210 2.07723 2.09478 2.11118 2.07340 2.09854 2.11125 1.93249 1.91021 1.93430 1.89338 1.89920 1.89337 1.93965 1.92969 1.90867 1.90161 1.88957 1.89364 2.08163 2.08429 2.11726 2.08411 2.08073 2.11834 -0.07677 3.02249 2.71524 -1.42902 0.65753 -1.51983 2.58455 0.48595 -3.10993 0.05277 -1.01022 2.15247 1.14379 -1.97670 1.77837 -1.28548 -0.37266 2.84668 -2.46007 0.75926 2.82177 -0.36001 -1.38438 1.71703 0.79066 -2.39112 -3.12151 0.02611 -0.00075 -3.13631 3.12184 -0.02809 0.00094 3.13420 -3.08071 0.05805 -0.01681 3.12195 3.08637 -0.05350 0.01998 -3.11989 1.07427 -3.12255 -1.03506 -0.99928 1.08709 -3.10861 3.08594 -1.11088 0.97661 1.04663 -1.06744 3.13175 3.08791 0.97383 -1.11016 -0.99726 -3.11134 1.08786 0.00158 -3.13862 3.13720 -0.00299 0.00141 -3.14108 -3.13740 0.00329 -0.00197 3.13884 -3.13530 0.00552 -0.00758 3.13285 3.13232 -0.01044 3.13978 -0.00264 -0.00323 3.13754 -3.13095 0.01146 0.01155 -3.12923 -3.13959 0.00284 0.00279 -3.13797 3.13400 -0.00840 -0.00642 3.13436 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00009 0.00000 0.00000 0.00006 0.00005 0.00006 0.00005 -0.00009 -0.00009 -0.00009 -0.00010 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00010 -0.00011 -0.00011 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00005 0.00002 0.00003 0.00005 0.00004 0.00006 0.00002 0.00004 0.00002 0.00004 0.00004 0.00007 0.00004 0.00007 0.00002 0.00001 0.00005 0.00003 -0.00010 -0.00008 -0.00013 -0.00011 -0.00004 -0.00002 -0.00006 -0.00004 0.00007 0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00019 0.00016 -0.00028 -0.00026 -0.00027 0.00022 0.00022 0.00019 0.00021 0.00027 0.00020 0.00026 0.00021 0.00027 -0.00017 -0.00016 -0.00015 -0.00014 -0.00013 -0.00012 0.00005 0.00003 0.00003 0.00000 0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00005 -0.00005 0.00001 0.00001 0.00007 0.00005 0.00006 0.00004 -0.00009 -0.00011 -0.00008 -0.00010 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 0.00003 0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 0.00006 0.00002 0.00001 0.00003 0.00002 -0.00008 -0.00006 -0.00010 -0.00009 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 0.00005 0.00004 0.00003 3.63890 3.63897 2.49299 2.79821 2.68871 1.83430 2.29582 2.91147 2.88998 2.93474 2.64611 2.63488 2.63411 2.64392 2.86260 2.86923 2.06178 2.62875 2.04507 2.63750 2.04562 2.63701 2.04451 2.62746 2.04968 2.63145 2.04600 2.62461 2.04589 2.62512 2.04611 2.63243 2.04583 2.06663 2.06557 2.06471 2.06358 2.06608 2.06617 2.07623 1.88151 1.94642 1.85341 1.87616 1.99108 1.83751 1.95786 2.10900 2.09849 2.07551 2.13082 2.07546 2.07435 2.19609 1.96879 2.11752 1.83665 1.89301 1.86661 1.99243 1.93398 1.93389 2.11080 2.09643 2.07594 2.11013 2.10375 2.06930 2.10969 2.09421 2.07926 2.11362 2.09884 2.07072 2.07590 2.09618 2.11110 2.07635 2.09474 2.11210 2.07724 2.09477 2.11118 2.07341 2.09852 2.11125 1.93249 1.91021 1.93431 1.89337 1.89920 1.89337 1.93965 1.92970 1.90869 1.90161 1.88955 1.89362 2.08163 2.08431 2.11724 2.08412 2.08075 2.11832 -0.07658 3.02265 2.71496 -1.42928 0.65727 -1.51961 2.58478 0.48614 -3.10971 0.05304 -1.01002 2.15273 1.14400 -1.97644 1.77819 -1.28564 -0.37281 2.84654 -2.46020 0.75914 2.82182 -0.35998 -1.38435 1.71703 0.79069 -2.39111 -3.12148 0.02614 -0.00077 -3.13633 3.12179 -0.02814 0.00095 3.13421 -3.08063 0.05811 -0.01675 3.12199 3.08628 -0.05360 0.01990 -3.11999 1.07424 -3.12259 -1.03510 -0.99931 1.08705 -3.10864 3.08587 -1.11095 0.97654 1.04661 -1.06748 3.13172 3.08788 0.97380 -1.11019 -0.99725 -3.11133 1.08786 0.00159 -3.13861 3.13722 -0.00298 0.00142 -3.14104 -3.13738 0.00335 -0.00196 3.13887 -3.13528 0.00554 -0.00756 3.13290 3.13236 -0.01037 3.13980 -0.00264 -0.00320 3.13756 -3.13102 0.01139 0.01145 -3.12932 -3.13962 0.00282 0.00275 -3.13800 3.13406 -0.00835 -0.00639 3.13439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000869 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.199964e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9256 1.9257 1.3192 1.4807 1.4228 0.9707 1.2149 1.5407 1.5293 1.553 1.4003 1.3943 1.3939 1.3991 1.5148 1.5183 1.091 1.3911 1.0822 1.3957 1.0825 1.3954 1.0819 1.3904 1.0846 1.3925 1.0827 1.3889 1.0826 1.3892 1.0828 1.393 1.0826 1.0936 1.0931 1.0926 1.092 1.0933 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 118.9584 107.8019 111.5227 106.193 107.4945 114.0798 105.2835 112.176 120.8365 120.235 118.9177 122.0868 118.915 118.8517 125.8265 112.8038 121.3248 105.2327 108.462 106.9506 114.1563 110.8086 110.8033 120.9401 120.1168 118.9422 120.9014 120.5355 118.5629 120.8763 119.9883 119.1337 121.1015 120.2536 118.6449 118.9392 120.1029 120.9579 118.9654 120.02 121.0146 119.0162 120.0221 120.9616 118.7968 120.2373 120.9659 110.7238 109.4467 110.8275 108.4824 108.8159 108.4823 111.1339 110.5628 109.3589 108.9544 108.2641 108.4976 119.2684 119.4213 121.3103 119.4107 119.2172 121.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 -4.3984 173.1757 155.5719 -81.8768 37.6738 -87.0799 148.0839 27.8429 -178.1856 3.0233 -57.8813 123.3276 65.5343 -113.2567 101.893 -73.6527 -21.3517 163.1026 -140.9517 43.5026 161.6754 -20.627 -79.319 98.3785 45.3014 -137.001 -178.8495 1.4961 -0.0428 -179.6971 178.8682 -1.6095 0.0541 179.5764 -176.5114 3.3262 -0.963 178.8745 176.8362 -3.0651 1.1447 -178.7567 61.5509 -178.9089 -59.3046 -57.2544 62.2857 -178.11 176.8114 -63.6485 55.9559 59.9674 -61.16 179.436 176.924 55.7966 -63.6074 -57.1391 -178.2665 62.3295 0.0902 -179.8295 179.7486 -0.1712 0.0807 -179.9705 -179.76 0.1888 -0.1129 179.8425 -179.6392 0.3162 -0.4344 179.4992 179.4685 -0.5979 179.8961 -0.1514 -0.1848 179.7676 -179.39 0.6563 0.6618 -179.2919 -179.885 0.1626 0.16 -179.7924 179.565 -0.4812 -0.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456720499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 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2.399493 6.500185 1.392492 6.205219 1.389152 7.484587 7.037798 5.583267 0.000000 9.038885 1.925671 4.965640 4.857829 6.123542 4.311809 5.169937 2.784236 5.114335 6.178938 5.370792 2.398852 6.195183 2.395761 6.513195 1.388875 7.215447 1.393020 6.032210 7.305854 7.339071 0.000000 8.468322 8.170405 2.079640 4.797887 2.458798 4.057464 4.789418 4.635927 2.540915 1.091048 4.886930 5.838281 5.822558 4.458363 5.970357 6.704941 6.765522 5.529424 2.158555 2.161588 6.813276 6.553791 0.000000 5.011586 6.599344 2.497447 4.139506 4.052197 2.760398 2.156988 2.978994 2.975178 3.542789 1.082203 3.096096 3.391473 3.994490 2.136189 4.150959 3.869829 4.860151 4.020234 3.628166 3.375033 4.905293 4.435021 0.000000 5.772050 5.010948 4.278115 3.537697 5.160061 2.780844 2.582655 2.155929 4.112064 5.716299 2.757945 1.082496 3.312756 3.393363 3.583523 2.136478 4.030388 3.872536 6.153501 6.216272 4.130002 3.373106 6.315022 2.906002 0.000000 5.016811 8.250365 4.755288 2.374931 3.923517 2.739560 2.150033 3.898724 3.731198 5.917541 3.391292 4.249671 1.081907 5.042416 3.871691 5.572585 2.141921 6.201379 7.111456 5.946689 3.376972 6.407406 6.128044 4.292139 3.800195 0.000000 8.849525 5.009485 2.904027 3.030249 3.266383 2.715561 4.193406 2.159412 2.669423 3.896625 4.814085 3.392712 5.245045 1.084642 6.203150 3.870535 6.548936 2.134367 4.266929 5.205404 6.937327 3.373981 3.799585 4.450972 4.299333 5.248267 0.000000 7.071710 7.568543 3.626519 0.970669 2.129563 1.952182 2.827311 3.149727 2.325410 4.657803 4.118889 4.216740 2.986318 3.671432 5.175818 5.403064 4.325219 4.983214 5.873282 5.163899 5.241223 5.703309 4.494478 4.536258 4.401082 2.496430 3.408985 0.000000 2.986926 8.483161 4.719527 5.850043 5.855835 4.706702 3.407873 5.156542 5.027961 5.432979 2.148985 4.894927 3.872518 6.346960 1.082697 5.894059 3.407429 7.152164 5.948233 4.867149 2.159248 6.936320 6.362474 2.457842 4.210295 4.954379 6.846425 6.156182 0.000000 7.862049 2.987945 5.749103 5.341295 6.961815 4.708796 4.947984 3.404573 5.857532 7.089246 4.937114 2.152221 5.748063 3.868634 5.721977 1.082637 6.441180 3.409043 7.064712 7.883422 6.417373 2.156526 7.675083 4.681179 2.454957 6.111438 4.953127 6.279339 6.063010 0.000000 2.987479 9.830521 6.223077 4.767033 5.769514 4.697332 3.404663 5.742386 5.512971 7.216444 3.870422 5.700600 2.152102 7.059700 3.408021 6.975300 1.082751 8.130443 8.362472 6.779579 2.156318 8.076071 7.645344 4.952573 4.875017 2.463926 7.395258 4.851583 4.305775 7.231189 0.000000 10.337140 2.986353 4.808893 5.024161 5.699635 4.672088 5.951456 3.408423 4.949994 5.715557 6.319854 3.872800 7.045055 2.149711 7.640797 3.408066 8.258163 1.082606 5.488423 7.106355 8.502320 2.159734 5.776438 5.766263 4.955137 7.108432 2.455604 5.632112 8.117247 4.306507 9.127125 0.000000 8.070244 7.176497 2.634981 6.125902 4.704861 4.851220 5.153220 4.772347 3.949388 2.159428 4.481071 5.391599 6.468591 4.751730 5.365162 5.918285 7.122606 5.332372 1.093610 2.792650 6.633794 5.873694 3.067722 3.521252 5.804453 7.156549 4.699234 6.260272 5.278894 6.641223 8.174942 5.689400 0.000000 9.290273 8.326956 3.345275 6.795155 4.817248 5.729974 6.232585 5.851068 4.466107 2.142892 5.791921 6.734444 7.459008 5.580970 6.699261 7.296205 8.195480 6.233017 1.093051 2.811392 7.845775 7.052662 2.511084 4.974743 7.232730 8.009762 5.186562 6.712837 6.697255 8.128213 9.187760 6.363741 1.774441 0.000000 9.226912 6.645920 2.617123 5.761294 4.303548 4.734010 5.535862 4.509103 3.713119 2.159959 5.283084 5.407278 6.855268 3.999059 6.428514 5.810778 7.783855 4.513455 1.092595 3.487692 7.583325 5.398806 2.482960 4.414181 6.086557 7.316152 3.655563 5.856537 6.577439 6.701742 8.800860 4.594281 1.777782 1.773616 0.000000 6.501324 9.380556 2.692046 4.972687 2.797155 4.128612 4.018021 5.193258 2.894018 2.166431 3.864702 6.129115 4.736678 5.668590 4.474379 7.285191 5.252397 6.893740 3.488598 1.091997 5.122046 7.599463 2.497659 3.777710 6.177684 5.259337 5.327840 4.584111 4.823739 8.086669 6.058006 7.452390 3.781355 3.812972 4.310219 0.000000 6.304592 8.835928 2.693766 5.718014 3.976346 4.530595 4.254261 5.194633 3.531201 2.160289 3.537270 5.861104 5.235152 5.696017 4.030770 6.849340 5.591006 6.702326 2.780185 1.093323 5.054231 7.205483 3.068991 3.073334 5.889430 6.001476 5.588490 5.606796 4.011835 7.532839 6.538172 7.292995 2.579933 3.141079 3.776763 1.778598 0.000000 7.765370 9.817125 3.384555 6.397832 4.068010 5.436701 5.480330 6.193566 4.074237 2.145090 5.073774 7.112867 6.375444 6.407210 5.659269 8.077196 6.859809 7.452484 2.821412 1.093364 6.525224 8.209698 2.504444 4.659932 7.291695 6.950493 6.004829 6.067884 5.732378 8.880001 7.716240 7.849352 3.175531 2.646130 3.814750 1.770950 1.774631 0.000000 C17H16Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2604,-1.8893,-.6373;5.3709,-1.8315,-.5696;.1997,2.4535,-.3796;.1323,.7611,2.7501;-.4585,3.1263,1.6714;.0365,.7836,1.3307;-1.2578,.1067,.8406;1.3177,.1334,.8065;-.0878,2.2689,.8946;-.0214,3.7897,-.9782;-1.5314,-.0134,-.5274;1.3449,-1.1807,.3426;-2.1896,-.3748,1.7594;2.518,.8485,.8796;-2.7104,-.6029,-.9719;2.5418,-1.7731,-.0629;-3.3771,-.9691,1.3305;3.72,.2773,.4769;.9236,3.8576,-2.1601;-1.4888,3.914,-1.3479;-3.6239,-1.0743,-.0325;3.715,-1.0327,.0033;.2512,4.5264,-.2211;-.8196,.3493,-1.2574;.435,-1.765,.2919;-1.9927,-.2972,2.8204;2.5261,1.8657,1.2561;-.3289,1.5442,3.091;-2.9069,-.6913,-2.0329;2.5463,-2.7947,-.4214;-4.0898,-1.3406,2.056;4.6394,.8462,.5319;.6838,3.0816,-2.8924;.83,4.8326,-2.6453;1.9595,3.7294,-1.8372;-2.127,3.8047,-.4686;-1.7651,3.1543,-2.084;-1.6706,4.9006,-1.7827; 0.2346035 0.0828605 0.0697119 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= 638 636 637 637 638 MxSgAt= 38 MxSgA2= 38. 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= 632 RedAO= T EigKep= 1.28D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.79D-07 NBFU= 628 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= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 -1.82418850e-01 1.22012901e+00 -1.10566964e+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 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012008795 -0.006439921 0.003402849 -0.011735319 -0.006308015 0.004300082 -0.003149565 -0.007245048 0.007496507 -0.002667643 -0.000328579 -0.015502476 0.003887184 0.012030617 -0.009028797 0.000308197 -0.003274035 0.011616127 0.000856351 -0.000117363 -0.000789736 -0.000987343 0.000043798 -0.000923625 -0.002031663 -0.005531470 -0.001675835 0.000851943 0.009350158 0.005193082 -0.002665457 0.000472712 0.004415296 0.003965725 -0.003408549 -0.000382634 0.000318724 0.001132082 -0.004840873 -0.000554203 0.004945844 -0.000519471 -0.000267843 -0.000521684 0.004986774 0.001274454 -0.005020348 0.000440158 0.002749957 -0.000676732 -0.004286888 -0.003584582 0.003707338 0.000186268 -0.002569388 0.000238817 0.003147172 0.004518960 0.001064811 0.000090778 -0.005314600 0.003089152 -0.001506453 0.005303730 0.002971070 -0.002010309 -0.000071532 -0.001534590 -0.002069306 -0.001237878 0.001320258 -0.000700849 0.000720010 0.000215089 -0.000202703 -0.001448918 0.000686431 -0.000541434 0.001657242 0.000995184 -0.000066691 0.000980203 0.002029440 -0.000460972 0.000992979 -0.000571965 0.000506696 -0.001047060 -0.000709963 0.000475946 0.001101885 -0.000640350 0.000123947 -0.001214314 -0.000428008 0.000390794 0.001108872 -0.001852914 -0.000194405 0.000630972 0.002134179 0.000831638 -0.001297414 -0.000850992 -0.001465443 -0.000589500 -0.000808396 -0.002214268 -0.000592133 -0.002035963 0.000691557 -0.000209827 0.001877906 0.001087499 0.015502476 0.003851737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6031.73167909506 -6031.73168320111 -0.000004106050 -6031.73168316531 0.000000035800 -6031.73168326487 -0.000000099562 -6031.73168326765 -0.000000002774 -6031.73168326874 -0.000000001093 -6031.73168326894 -0.000000000196 -6031.73168326890 0.000000000038 -6031.73168326909 -0.000000000189 -6031.73168327 9 6.021778337129e+03 -1.948226794501e+04 4.869394628331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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) PT59471.700S 2024-08-22T03:51:35.000 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 Br Br O O O C C 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 -0.128881 -0.132643 0.179355 -0.199996 -0.298264 0.112933 0.485344 0.499112 -0.288854 0.008997 -0.230222 -0.454699 -0.264644 -0.228471 -0.549056 -0.270792 -0.483385 -0.504946 -0.539485 -0.456345 0.497418 0.417017 0.186727 0.171576 0.182071 0.155755 0.170062 0.275168 0.170996 0.170013 0.172045 0.170770 0.166075 0.168650 0.164331 0.171463 0.166746 0.168057 -0.00000 -482.83397 -482.83384 -62.48681 -62.48669 -56.30711 -56.30698 -56.30333 -56.30320 -56.30320 -56.30307 -19.18169 -19.13864 -19.13449 -10.32207 -10.26936 -10.23907 -10.23895 -10.23875 -10.19982 -10.19959 -10.19197 -10.19170 -10.19149 -10.19126 -10.18957 -10.18863 -10.18857 -10.18764 -10.16202 -10.16154 -8.69646 -8.69634 -6.52768 -6.52756 -6.51508 -6.51495 -6.51476 -6.51463 -2.63864 -2.63852 -2.63505 -2.63493 -2.63483 -2.63471 -2.62481 -2.62480 -2.62468 -2.62468 -1.12917 -1.05557 -1.03360 -0.88887 -0.88333 -0.83186 -0.81198 -0.80580 -0.77093 -0.76638 -0.76508 -0.73570 -0.69846 -0.69582 -0.64338 -0.63061 -0.62513 -0.60772 -0.58925 -0.56510 -0.56102 -0.53552 -0.52555 -0.49636 -0.48659 -0.47776 -0.47566 -0.46748 -0.46455 -0.45621 -0.44091 -0.43916 -0.43756 -0.43012 -0.41873 -0.40624 -0.39853 -0.39538 -0.39364 -0.38824 -0.37660 -0.37049 -0.36636 -0.36334 -0.35916 -0.35638 -0.34340 -0.32694 -0.32539 -0.31907 -0.30954 -0.29846 -0.29717 -0.29620 -0.27500 -0.26959 -0.25482 -0.24802 -0.04269 -0.03658 -0.03356 -0.02118 -0.01996 -0.01912 -0.00265 -0.00128 0.00573 0.01361 0.01820 0.02693 0.03142 0.03387 0.03481 0.04341 0.04448 0.04867 0.05230 0.05299 0.05542 0.05814 0.06468 0.06924 0.07374 0.07801 0.08059 0.08205 0.08357 0.08625 0.09126 0.09466 0.10065 0.10209 0.10646 0.10942 0.11070 0.11464 0.11998 0.12143 0.12268 0.12610 0.13089 0.13305 0.13995 0.14141 0.14345 0.14629 0.14953 0.15313 0.15565 0.15913 0.16099 0.16487 0.16619 0.16910 0.17329 0.17621 0.18047 0.18302 0.18684 0.19241 0.19317 0.20014 0.20133 0.20409 0.20563 0.20774 0.21155 0.21499 0.21665 0.21929 0.22449 0.22773 0.23071 0.23145 0.23535 0.23719 0.24007 0.24259 0.24474 0.24626 0.24729 0.25404 0.25428 0.25526 0.25675 0.26268 0.26661 0.26731 0.27107 0.27433 0.27908 0.28256 0.28751 0.29090 0.29416 0.29949 0.30349 0.30616 0.31113 0.31346 0.31795 0.32154 0.32837 0.33144 0.34286 0.34493 0.34928 0.35259 0.35898 0.36088 0.36542 0.37360 0.37928 0.38600 0.39444 0.39712 0.40809 0.41378 0.41688 0.42031 0.42641 0.42928 0.43226 0.43997 0.44059 0.44998 0.45352 0.45997 0.47489 0.48718 0.49175 0.49897 0.50304 0.50623 0.50977 0.51341 0.51731 0.53017 0.53783 0.53895 0.54711 0.55241 0.55700 0.56322 0.56735 0.57516 0.58239 0.58890 0.59443 0.59634 0.59863 0.60115 0.60472 0.61552 0.62042 0.62635 0.62836 0.63262 0.63986 0.64391 0.64881 0.64987 0.65426 0.65987 0.66839 0.67352 0.67683 0.68190 0.69199 0.69527 0.69919 0.70419 0.70936 0.71083 0.71359 0.71840 0.72148 0.72951 0.73309 0.73681 0.74208 0.74228 0.75035 0.75171 0.75628 0.76028 0.76235 0.76893 0.77549 0.78410 0.78672 0.79741 0.79926 0.80715 0.81487 0.82323 0.83597 0.84032 0.84799 0.85914 0.86316 0.87196 0.87675 0.88225 0.89220 0.89379 0.90092 0.90730 0.92367 0.93213 0.94789 0.95004 0.96412 0.96691 0.97969 0.98201 0.99605 1.00248 1.00731 1.01509 1.04083 1.04672 1.05582 1.06071 1.06432 1.07890 1.08432 1.08987 1.10219 1.10912 1.11592 1.12651 1.13530 1.14152 1.14445 1.17186 1.18487 1.18801 1.21703 1.22308 1.23602 1.24334 1.24683 1.26641 1.27507 1.27739 1.29931 1.30642 1.31783 1.32587 1.34824 1.35064 1.36544 1.40513 1.43368 1.44711 1.45754 1.46098 1.46775 1.47084 1.48589 1.49835 1.49984 1.51009 1.51531 1.51927 1.53268 1.53962 1.54468 1.54942 1.55957 1.56433 1.57338 1.57487 1.58420 1.59608 1.60354 1.60830 1.61361 1.61790 1.62504 1.62741 1.64133 1.65070 1.66380 1.66502 1.68321 1.69016 1.69416 1.69737 1.69876 1.72598 1.76038 1.76666 1.77453 1.77938 1.78464 1.79203 1.79642 1.80426 1.81710 1.82565 1.83427 1.85532 1.86275 1.88448 1.88861 1.89524 1.91030 1.91679 1.92534 1.93113 1.93624 1.94794 1.94910 1.96087 1.97211 1.97791 1.98415 1.98789 1.99006 1.99430 1.99765 2.00331 2.01090 2.02614 2.03569 2.05369 2.06415 2.07819 2.08203 2.08700 2.10227 2.11187 2.11536 2.11866 2.13863 2.14571 2.15817 2.16571 2.18327 2.20340 2.20523 2.24756 2.27087 2.28064 2.28259 2.29892 2.31639 2.33188 2.33648 2.34936 2.37304 2.37447 2.38570 2.39105 2.42004 2.42923 2.43438 2.44289 2.45162 2.48805 2.50904 2.52856 2.53222 2.54245 2.57571 2.59856 2.60844 2.62270 2.63084 2.65256 2.65838 2.67651 2.68426 2.68507 2.69400 2.71656 2.71920 2.72209 2.72626 2.73327 2.73819 2.74114 2.74787 2.75338 2.75931 2.77425 2.78541 2.78828 2.81751 2.81988 2.82702 2.82981 2.84980 2.85260 2.86785 2.87594 2.88461 2.90414 2.92066 2.92422 2.93612 2.94100 2.94665 2.95284 2.96739 2.97227 2.99056 3.02339 3.03010 3.05045 3.07403 3.09661 3.10807 3.11271 3.13767 3.16632 3.19207 3.19349 3.20863 3.21669 3.23791 3.24854 3.27705 3.33866 3.36315 3.37764 3.39944 3.42103 3.43000 3.45785 3.48940 3.51213 3.53563 3.59825 3.61365 3.62829 3.66884 3.69316 3.73303 3.78240 3.79211 3.80318 3.84581 3.85649 3.86737 3.91379 3.98482 4.00202 4.00888 4.11155 4.13287 4.13579 4.14332 4.14415 4.14749 4.16202 4.17069 4.19201 4.19520 4.21836 4.21977 4.22311 4.23527 4.32818 4.37726 4.38176 4.43945 4.57250 4.57457 4.84417 4.85039 5.13140 5.15380 5.18434 5.24272 5.38831 5.47032 5.61086 5.74072 5.90318 6.75515 6.76504 7.56015 7.56175 7.67431 7.67695 7.73471 7.74771 23.53141 23.59369 23.79275 23.81726 23.89086 23.92785 23.93793 23.96286 23.96923 23.98592 23.99355 24.05002 24.06830 24.09600 24.09870 24.17567 24.18212 48.01166 48.02007 49.93262 49.98375 50.03303 289.75793 289.75959 289.87355 289.87612 289.95749 289.96993 1020.820861020 .83151 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 Br Br O O O C C 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 -0.141342 -0.144050 0.171285 -0.207296 -0.304455 0.155988 0.471432 0.428249 -0.294414 0.013828 -0.173399 -0.453617 -0.264449 -0.238873 -0.594363 -0.251800 -0.538409 -0.481135 -0.552521 -0.444399 0.554716 0.421772 0.190189 0.175939 0.186597 0.160959 0.173441 0.271020 0.174104 0.172613 0.175118 0.173362 0.167466 0.171257 0.165804 0.172980 0.165723 0.170681 -0.00000 -1.64960821e-01 1.28326025e+00 -1.12438695e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4193 3.2617 -2.8579 4.3569 -172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044 -14.2972 11.6417 2.6555 5.2990 -2.5637 -9.5044 15.7933 -38.9688 -41.8762 20.6142 16.1546 10.8911 -30.3839 -23.4167 -55.5048 14.4263 -10052.6201 -3666.8209 -1400.8416 112.4866 -25.6815 2.0407 -113.3047 -48.2199 71.2015 -2280.6656 -1823.9346 -877.8206 34.8123 15.1458 23.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6031.7316833 2.833E-9 7.207E-6 -10.8848816,7.2546854,3.6301962,-3.1818593,-1.3986147,7.7949825 C01 [X(C17H16Br2O3)] 0.2443069 1.1660251 1.2324426 -0.000004954 -0.000000052 -0.000001591 0.000003169 0.000002703 -0.000008948 0.000015404 -0.000013575 -0.000015965 0.000001974 0.000000083 0.000009562 0.000012074 0.000022840 -0.000014527 -0.000008316 -0.000004379 -0.000018754 -0.000001867 0.000001095 -0.000001125 0.000004819 -0.000008939 -0.000003752 -0.000014847 -0.000008442 0.000039107 -0.000000094 0.000011070 0.000014377 0.000002748 -0.000005703 0.000005819 0.000002172 0.000004316 -0.000002129 -0.000004631 0.000006853 -0.000000053 -0.000003216 0.000007095 -0.000001924 -0.000011754 0.000004082 -0.000001164 0.000003059 0.000003409 -0.000007514 -0.000002407 0.000002224 -0.000002076 0.000006177 0.000005471 -0.000003109 -0.000004354 -0.000003457 -0.000000012 -0.000007269 -0.000002544 0.000002790 0.000013221 -0.000006392 -0.000001801 -0.000013368 -0.000005442 0.000000306 0.000001586 -0.000001782 0.000001049 -0.000001314 -0.000000731 -0.000000012 0.000001158 -0.000000669 -0.000002380 0.000002282 0.000000839 -0.000004412 -0.000001276 0.000003419 0.000004048 0.000006163 0.000000710 0.000000603 -0.000000257 -0.000003123 0.000000986 -0.000000316 -0.000001677 -0.000002802 0.000001306 0.000003259 -0.000002700 -0.000001958 0.000002913 -0.000002668 0.000000460 -0.000005317 0.000001450 0.000001371 -0.000001604 0.000004948 -0.000001015 -0.000001837 0.000000563 0.000000174 -0.000001702 0.000001952 0.000000846 -0.000004536 0.000004758 0.000003051 -0.000000481 0.000007100 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2811,-1.8314,.094;-5.3349,-1.7081,.6572;-.1354,2.546,.5821;-.2685,1.168,-2.6961;.4104,3.4128,-1.4287;-.0905,1.0508,-1.2894;1.2224,.322,-.9446;-1.3464,.3596,-.7567;.0757,2.4855,-.7187;.1351,3.8159,1.294;1.5734,.0669,.3868;-1.3614,-.9935,-.4222;2.0938,-.0724,-1.9591;-2.5408,1.0851,-.6891;2.7695,-.5698,.7016;-2.5395,-1.6161,-.0068;3.2974,-.7124,-1.6606;-3.7238,.4839,-.274;-.739,3.773,2.5304;1.6227,3.8953,1.5872;3.6216,-.9521,-.3312;-3.7061,-.8663,.0686;-.1726,4.6248,.6296;.9093,.3603,1.1892;-.4568,-1.585,-.4824;1.8367,.1099,-2.994;-2.5592,2.1342,-.9636;.1809,1.9781,-2.9857;3.0261,-.7628,1.7356;-2.5348,-2.6679,.25;3.9627,-1.0151,-2.4595;-4.6383,1.0605,-.2192;-.466,2.9277,3.1682;-.6065,4.6953,3.1019;-1.7932,3.6829,2.2579;2.2077,3.869,.6655;1.9326,3.0656,2.2282;1.8406,4.8335,2.1046; Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Bromopropylate CONF2 octanol EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2811,-1.8314,.094;-5.3349,-1.7081,.6572;-.1354,2.546,.5821;-.2685,1.168,-2.6961;.4104,3.4128,-1.4287;-.0905,1.0508,-1.2894;1.2224,.322,-.9446;-1.3464,.3596,-.7567;.0757,2.4855,-.7187;.1351,3.8159,1.294;1.5734,.0669,.3868;-1.3614,-.9935,-.4222;2.0938,-.0724,-1.9591;-2.5408,1.0851,-.6891;2.7695,-.5698,.7016;-2.5395,-1.6161,-.0068;3.2974,-.7124,-1.6606;-3.7238,.4839,-.274;-.739,3.773,2.5304;1.6227,3.8953,1.5872;3.6216,-.9521,-.3312;-3.7061,-.8663,.0686;-.1726,4.6248,.6296;.9093,.3603,1.1892;-.4568,-1.585,-.4824;1.8367,.1099,-2.994;-2.5592,2.1342,-.9636;.1809,1.9781,-2.9857;3.0261,-.7628,1.7356;-2.5348,-2.6679,.25;3.9627,-1.0151,-2.4595;-4.6383,1.0605,-.2192;-.466,2.9277,3.1682;-.6065,4.6953,3.1019;-1.7933,3.6829,2.2579;2.2077,3.869,.6655;1.9326,3.0656,2.2282;1.8406,4.8335,2.1046; Optimization Bromopropylate CONF2 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9256 1.9257 1.3192 1.4807 1.4228 0.9707 1.2149 1.5407 1.5293 1.553 1.4003 1.3943 1.3939 1.3991 1.5148 1.5183 1.091 1.3911 1.0822 1.3957 1.0825 1.3954 1.0819 1.3904 1.0846 1.3925 1.0827 1.3889 1.0826 1.3892 1.0828 1.393 1.0826 1.0936 1.0931 1.0926 1.092 1.0933 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 118.9584 107.8019 111.5227 106.193 107.4945 114.0798 105.2835 112.176 120.8365 120.235 118.9177 122.0868 118.915 118.8517 125.8265 112.8038 121.3248 105.2327 108.462 106.9506 114.1563 110.8086 110.8033 120.9401 120.1168 118.9422 120.9014 120.5355 118.5629 120.8763 119.9883 119.1337 121.1015 120.2536 118.6449 118.9392 120.1029 120.9579 118.9654 120.02 121.0146 119.0162 120.0221 120.9616 118.7968 120.2373 120.9659 110.7238 109.4467 110.8275 108.4824 108.8159 108.4823 111.1339 110.5628 109.3589 108.9544 108.2641 108.4976 119.2684 119.4213 121.3103 119.4107 119.2172 121.372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -4.3984 173.1757 155.5719 -81.8768 37.6738 -87.0799 148.0839 27.8429 -178.1856 3.0233 -57.8813 123.3276 65.5343 -113.2567 101.893 -73.6527 -21.3517 163.1026 -140.9517 43.5026 161.6754 -20.627 -79.319 98.3785 45.3014 -137.001 -178.8495 1.4961 -0.0428 -179.6971 178.8682 -1.6095 0.0541 179.5764 -176.5114 3.3262 -0.963 178.8745 176.8362 -3.0651 1.1447 -178.7567 61.5509 -178.9089 -59.3046 -57.2544 62.2857 -178.11 176.8114 -63.6485 55.9559 59.9674 -61.16 179.436 176.924 55.7966 -63.6074 -57.1391 -178.2665 62.3295 0.0902 -179.8295 179.7486 -0.1712 0.0807 -179.9705 -179.76 0.1888 -0.1129 179.8425 -179.6392 0.3162 -0.4344 179.4992 179.4685 -0.5979 179.8961 -0.1514 -0.1848 179.7676 -179.39 0.6563 0.6618 -179.2919 -179.885 0.1626 0.16 -179.7924 179.565 -0.4812 -0.3681 179.5857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00224 0.00309 0.00363 0.00583 0.00613 0.00890 0.01548 0.01568 0.01709 0.01724 0.01735 0.01788 0.01996 0.02077 0.02176 0.02235 0.02321 0.02561 0.02564 0.02661 0.02668 0.02760 0.02773 0.02864 0.02886 0.03616 0.04321 0.04356 0.04425 0.04550 0.05560 0.05787 0.06509 0.06888 0.08216 0.08694 0.11368 0.11464 0.11719 0.11829 0.11973 0.12133 0.12241 0.12503 0.12593 0.12748 0.12922 0.13560 0.13873 0.13879 0.14551 0.14708 0.16012 0.17366 0.17699 0.17794 0.18174 0.18491 0.18558 0.18893 0.19166 0.19336 0.20024 0.20486 0.21455 0.22477 0.22726 0.23132 0.24567 0.26487 0.28240 0.28604 0.29588 0.29671 0.30572 0.31893 0.32406 0.33353 0.33490 0.33555 0.33639 0.33748 0.34221 0.34289 0.34750 0.35641 0.35966 0.36008 0.36087 0.36134 0.36154 0.36441 0.36887 0.37915 0.41231 0.41440 0.42337 0.42829 0.46189 0.46303 0.46522 0.46742 0.48434 0.49691 0.50347 0.50433 0.81175 Angle between quadratic step and forces= 70.76 degrees. 1 2 0.00042683 0.00000014 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.63891 3.63899 2.49302 2.79814 2.68870 1.83430 2.29580 2.91148 2.88998 2.93472 2.64611 2.63488 2.63410 2.64391 2.86261 2.86925 2.06178 2.62876 2.04507 2.63750 2.04562 2.63701 2.04451 2.62746 2.04968 2.63143 2.04600 2.62459 2.04589 2.62512 2.04610 2.63243 2.04583 2.06662 2.06557 2.06471 2.06357 2.06608 2.06616 2.07622 1.88150 1.94644 1.85342 1.87613 1.99107 1.83754 1.95784 2.10899 2.09850 2.07551 2.13082 2.07546 2.07435 2.19609 1.96880 2.11752 1.83666 1.89302 1.86664 1.99240 1.93397 1.93388 2.11080 2.09643 2.07593 2.11013 2.10374 2.06931 2.10969 2.09419 2.07928 2.11362 2.09882 2.07074 2.07588 2.09619 2.11111 2.07634 2.09474 2.11210 2.07723 2.09478 2.11118 2.07340 2.09854 2.11125 1.93249 1.91021 1.93430 1.89338 1.89920 1.89337 1.93965 1.92969 1.90867 1.90161 1.88957 1.89364 2.08163 2.08429 2.11726 2.08411 2.08073 2.11834 -0.07677 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-0.00004 -0.00007 -0.00010 -0.00006 -0.00009 -0.00000 0.00003 0.00000 0.00002 0.00000 0.00005 0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 0.00004 0.00005 0.00006 0.00003 0.00005 0.00005 0.00008 0.00001 -0.00001 0.00002 0.00001 -0.00010 -0.00009 -0.00012 -0.00011 -0.00003 -0.00001 -0.00004 -0.00003 0.00008 0.00007 0.00006 0.00004 3.63887 3.63895 2.49296 2.79821 2.68865 1.83429 2.29584 2.91147 2.88997 2.93479 2.64612 2.63488 2.63409 2.64393 2.86260 2.86923 2.06178 2.62874 2.04507 2.63750 2.04563 2.63702 2.04452 2.62746 2.04967 2.63145 2.04601 2.62461 2.04590 2.62512 2.04611 2.63244 2.04584 2.06663 2.06557 2.06471 2.06359 2.06609 2.06617 2.07625 1.88153 1.94645 1.85340 1.87617 1.99108 1.83749 1.95786 2.10900 2.09848 2.07551 2.13081 2.07546 2.07436 2.19611 1.96879 2.11750 1.83665 1.89295 1.86661 1.99246 1.93401 1.93388 2.11080 2.09643 2.07595 2.11012 2.10375 2.06931 2.10969 2.09424 2.07923 2.11361 2.09885 2.07072 2.07590 2.09619 2.11110 2.07635 2.09474 2.11210 2.07723 2.09477 2.11119 2.07341 2.09853 2.11125 1.93248 1.91020 1.93430 1.89338 1.89921 1.89339 1.93960 1.92970 1.90872 1.90161 1.88957 1.89363 2.08163 2.08431 2.11724 2.08412 2.08074 2.11832 -0.07626 3.02294 2.71449 -1.42974 0.65676 -1.51921 2.58517 0.48654 -3.10972 0.05308 -1.01002 2.15279 1.14398 -1.97641 1.77820 -1.28565 -0.37283 2.84650 -2.46019 0.75914 2.82182 -0.36001 -1.38432 1.71703 0.79070 -2.39113 -3.12141 0.02618 -0.00075 -3.13635 3.12172 -0.02823 0.00093 3.13416 -3.08062 0.05813 -0.01672 3.12203 3.08627 -0.05362 0.01987 -3.12002 1.07408 -3.12274 -1.03524 -0.99940 1.08695 -3.10873 3.08574 -1.11109 0.97642 1.04655 -1.06749 3.13168 3.08781 0.97377 -1.11025 -0.99727 -3.11131 1.08786 0.00159 -3.13862 3.13726 -0.00295 0.00142 -3.14105 -3.13739 0.00333 -0.00195 3.13888 -3.13525 0.00558 -0.00755 3.13291 3.13237 -0.01036 3.13979 -0.00265 -0.00320 3.13754 -3.13105 0.01137 0.01143 -3.12934 -3.13961 0.00283 0.00275 -3.13800 3.13408 -0.00833 -0.00637 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001863 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.715852e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2559.4137134258 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456297931 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.631663 0.000000 6.981291 6.718513 0.000000 6.897786 6.721955 3.558610 0.000000 7.317412 7.973893 2.256684 2.665816 0.000000 6.250981 6.237350 2.395894 1.422799 2.418565 0.000000 4.710496 7.048766 3.020059 2.450819 3.232194 1.540691 0.000000 7.031872 4.709852 2.835402 2.361517 3.586104 1.529314 2.575894 0.000000 6.811214 6.982436 1.319249 2.400957 1.214883 1.552987 2.459043 2.558023 0.000000 7.733902 7.800074 1.480713 4.805799 2.766140 3.790869 4.289632 4.283261 2.413406 0.000000 4.175646 7.137870 3.017333 3.756245 3.980426 2.558542 1.400259 3.149337 3.052061 4.116655 0.000000 6.715028 4.179041 3.878215 3.322224 4.854721 2.558618 2.946105 1.393906 3.775878 5.321266 3.223732 0.000000 4.179443 8.044018 4.275895 2.768138 3.906693 2.545842 1.394319 3.669773 3.486321 5.434902 2.406873 3.892168 0.000000 8.384529 4.173880 3.088087 3.032853 3.830769 2.522969 3.848229 1.399097 2.967850 4.307025 4.372715 2.404698 4.942870 0.000000 2.875584 8.184083 4.261579 4.877936 5.095604 3.843177 2.428743 4.464378 4.313824 5.150276 1.391080 4.301989 2.789833 5.733358 0.000000 7.824161 2.874703 4.842526 4.487883 6.001155 3.841232 4.334428 2.426773 4.916268 6.192925 4.461320 1.395707 5.259440 2.786027 5.457246 0.000000 2.875039 8.993374 5.237500 4.162219 5.040467 3.837263 2.426602 4.850869 4.636103 6.263835 2.787682 4.828809 1.395445 6.185388 2.424720 6.133596 0.000000 9.304996 2.875324 4.226333 4.274735 5.196461 3.814840 4.994012 2.429067 4.317448 5.334032 5.354489 2.790201 6.082187 1.390392 6.650123 2.425674 7.256064 0.000000 8.578318 7.394192 2.380312 5.858741 4.138345 4.735221 5.275663 4.777632 3.588673 1.514829 4.866019 5.641448 6.555011 4.564743 5.874893 6.222708 7.346899 5.252823 0.000000 6.957613 8.981769 2.433474 5.418715 3.286125 4.393334 4.397610 5.177933 3.114202 1.518344 4.012503 6.069935 5.342377 5.514883 4.694309 7.088071 5.880821 6.609626 2.546085 0.000000 1.925629 9.042549 5.213995 5.021974 5.528882 4.325388 2.784868 5.155766 4.953841 6.126214 2.397656 4.984018 2.399493 6.500185 1.392492 6.205219 1.389152 7.484587 7.037798 5.583267 0.000000 9.038885 1.925671 4.965640 4.857829 6.123542 4.311809 5.169937 2.784236 5.114335 6.178938 5.370792 2.398852 6.195183 2.395761 6.513195 1.388875 7.215447 1.393020 6.032210 7.305854 7.339071 0.000000 8.468322 8.170405 2.079640 4.797887 2.458798 4.057464 4.789418 4.635927 2.540915 1.091048 4.886930 5.838281 5.822558 4.458363 5.970357 6.704941 6.765522 5.529424 2.158555 2.161588 6.813276 6.553791 0.000000 5.011586 6.599344 2.497447 4.139506 4.052197 2.760398 2.156988 2.978994 2.975178 3.542789 1.082203 3.096096 3.391473 3.994490 2.136189 4.150959 3.869829 4.860151 4.020234 3.628166 3.375033 4.905293 4.435021 0.000000 5.772050 5.010948 4.278115 3.537697 5.160061 2.780844 2.582655 2.155929 4.112064 5.716299 2.757945 1.082496 3.312756 3.393363 3.583523 2.136478 4.030388 3.872536 6.153501 6.216272 4.130002 3.373106 6.315022 2.906002 0.000000 5.016811 8.250365 4.755288 2.374931 3.923517 2.739560 2.150033 3.898724 3.731198 5.917541 3.391292 4.249671 1.081907 5.042416 3.871691 5.572585 2.141921 6.201379 7.111456 5.946689 3.376972 6.407406 6.128044 4.292139 3.800195 0.000000 8.849525 5.009485 2.904027 3.030249 3.266383 2.715561 4.193406 2.159412 2.669423 3.896625 4.814085 3.392712 5.245045 1.084642 6.203150 3.870535 6.548936 2.134367 4.266929 5.205404 6.937327 3.373981 3.799585 4.450972 4.299333 5.248267 0.000000 7.071710 7.568543 3.626519 0.970669 2.129563 1.952182 2.827311 3.149727 2.325410 4.657803 4.118889 4.216740 2.986318 3.671432 5.175818 5.403064 4.325219 4.983214 5.873282 5.163899 5.241223 5.703309 4.494478 4.536258 4.401082 2.496430 3.408985 0.000000 2.986926 8.483161 4.719527 5.850043 5.855835 4.706702 3.407873 5.156542 5.027961 5.432979 2.148985 4.894927 3.872518 6.346960 1.082697 5.894059 3.407429 7.152164 5.948233 4.867149 2.159248 6.936320 6.362474 2.457842 4.210295 4.954379 6.846425 6.156182 0.000000 7.862049 2.987945 5.749103 5.341295 6.961815 4.708796 4.947984 3.404573 5.857532 7.089246 4.937114 2.152221 5.748063 3.868634 5.721977 1.082637 6.441180 3.409043 7.064712 7.883422 6.417373 2.156526 7.675083 4.681179 2.454957 6.111438 4.953127 6.279339 6.063010 0.000000 2.987479 9.830521 6.223077 4.767033 5.769514 4.697332 3.404663 5.742386 5.512971 7.216444 3.870422 5.700600 2.152102 7.059700 3.408021 6.975300 1.082751 8.130443 8.362472 6.779579 2.156318 8.076071 7.645344 4.952573 4.875017 2.463926 7.395258 4.851583 4.305775 7.231189 0.000000 10.337140 2.986353 4.808893 5.024161 5.699635 4.672088 5.951456 3.408423 4.949994 5.715557 6.319854 3.872800 7.045055 2.149711 7.640797 3.408066 8.258163 1.082606 5.488423 7.106355 8.502320 2.159734 5.776438 5.766263 4.955137 7.108432 2.455604 5.632112 8.117247 4.306507 9.127125 0.000000 8.070244 7.176497 2.634981 6.125902 4.704861 4.851220 5.153220 4.772347 3.949388 2.159428 4.481071 5.391599 6.468591 4.751730 5.365162 5.918285 7.122606 5.332372 1.093610 2.792650 6.633794 5.873694 3.067722 3.521252 5.804453 7.156549 4.699234 6.260272 5.278894 6.641223 8.174942 5.689400 0.000000 9.290273 8.326956 3.345275 6.795155 4.817248 5.729974 6.232585 5.851068 4.466107 2.142892 5.791921 6.734444 7.459008 5.580970 6.699261 7.296205 8.195480 6.233017 1.093051 2.811392 7.845775 7.052662 2.511084 4.974743 7.232730 8.009762 5.186562 6.712837 6.697255 8.128213 9.187760 6.363741 1.774441 0.000000 9.226912 6.645920 2.617123 5.761294 4.303548 4.734010 5.535862 4.509103 3.713119 2.159959 5.283084 5.407278 6.855268 3.999059 6.428514 5.810778 7.783855 4.513455 1.092595 3.487692 7.583325 5.398806 2.482960 4.414181 6.086557 7.316152 3.655563 5.856537 6.577439 6.701742 8.800860 4.594281 1.777782 1.773616 0.000000 6.501324 9.380556 2.692046 4.972687 2.797155 4.128612 4.018021 5.193258 2.894018 2.166431 3.864702 6.129115 4.736678 5.668590 4.474379 7.285191 5.252397 6.893740 3.488598 1.091997 5.122046 7.599463 2.497659 3.777710 6.177684 5.259337 5.327840 4.584111 4.823739 8.086669 6.058006 7.452390 3.781355 3.812972 4.310219 0.000000 6.304592 8.835928 2.693766 5.718014 3.976346 4.530595 4.254261 5.194633 3.531201 2.160289 3.537270 5.861104 5.235152 5.696017 4.030770 6.849340 5.591006 6.702326 2.780185 1.093323 5.054231 7.205483 3.068991 3.073334 5.889430 6.001476 5.588490 5.606796 4.011835 7.532839 6.538172 7.292995 2.579933 3.141079 3.776763 1.778598 0.000000 7.765370 9.817125 3.384555 6.397832 4.068010 5.436701 5.480330 6.193566 4.074237 2.145090 5.073774 7.112867 6.375444 6.407210 5.659269 8.077196 6.859809 7.452484 2.821412 1.093364 6.525224 8.209698 2.504444 4.659932 7.291695 6.950493 6.004829 6.067884 5.732378 8.880001 7.716240 7.849352 3.175531 2.646130 3.814750 1.770950 1.774631 0.000000 C17H16Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2604,-1.8893,-.6373;5.3709,-1.8315,-.5696;.1997,2.4535,-.3796;.1323,.7611,2.7501;-.4585,3.1263,1.6714;.0365,.7836,1.3307;-1.2578,.1067,.8406;1.3177,.1334,.8065;-.0878,2.2689,.8946;-.0214,3.7897,-.9782;-1.5314,-.0134,-.5274;1.3449,-1.1807,.3426;-2.1896,-.3748,1.7594;2.518,.8485,.8796;-2.7104,-.6029,-.9719;2.5418,-1.7731,-.0629;-3.3771,-.9691,1.3305;3.72,.2773,.4769;.9236,3.8576,-2.1601;-1.4888,3.914,-1.3479;-3.6239,-1.0743,-.0325;3.715,-1.0327,.0033;.2512,4.5264,-.2211;-.8196,.3493,-1.2574;.435,-1.765,.2919;-1.9927,-.2972,2.8204;2.5261,1.8657,1.2561;-.3289,1.5442,3.091;-2.9069,-.6913,-2.0329;2.5463,-2.7947,-.4214;-4.0898,-1.3406,2.056;4.6394,.8462,.5319;.6838,3.0816,-2.8924;.83,4.8326,-2.6453;1.9595,3.7294,-1.8372;-2.127,3.8047,-.4686;-1.7651,3.1543,-2.084;-1.6706,4.9006,-1.7827; 0.2346035 0.0828605 0.0697119 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= 632 RedAO= T EigKep= 1.28D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.79D-07 NBFU= 628 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= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73168326888 -6031.73168327 1 6.021778336736e+03 -1.948226794480e+04 4.869394628512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.53D-14 1.00D-09 XBig12= 3.10D+02 5.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.53D-14 1.00D-09 XBig12= 3.74D+01 8.56D-01. 114 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 3.65D-01 5.41D-02. 114 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 1.40D-02 1.69D-02. 114 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 8.78D-05 7.02D-04. 105 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 1.57D-07 2.16D-05. 45 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 3.40D-10 1.34D-06. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 6.04D-13 4.14D-08. 2 vectors produced by pass 8 Test12= 5.53D-14 1.00D-09 XBig12= 1.15D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.509 22.911 303.453 -10.745 22.695 289.280 429.655 28.682 347.719 -14.110 34.805 345.845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39715.500S 2024-08-22T05:15:02.000 -482.83397 -482.83384 -62.48681 -62.48669 -56.30711 -56.30698 -56.30333 -56.30320 -56.30320 -56.30307 -19.18169 -19.13864 -19.13449 -10.32207 -10.26936 -10.23907 -10.23895 -10.23875 -10.19982 -10.19959 -10.19197 -10.19170 -10.19149 -10.19126 -10.18957 -10.18863 -10.18857 -10.18764 -10.16202 -10.16154 -8.69646 -8.69634 -6.52768 -6.52756 -6.51508 -6.51495 -6.51476 -6.51463 -2.63864 -2.63852 -2.63505 -2.63493 -2.63483 -2.63471 -2.62481 -2.62480 -2.62468 -2.62468 -1.12917 -1.05557 -1.03360 -0.88887 -0.88333 -0.83186 -0.81198 -0.80580 -0.77093 -0.76638 -0.76508 -0.73570 -0.69846 -0.69582 -0.64338 -0.63061 -0.62513 -0.60772 -0.58925 -0.56510 -0.56102 -0.53552 -0.52555 -0.49636 -0.48659 -0.47776 -0.47566 -0.46748 -0.46455 -0.45621 -0.44091 -0.43916 -0.43756 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0.29416 0.29949 0.30349 0.30616 0.31113 0.31346 0.31795 0.32154 0.32837 0.33144 0.34286 0.34493 0.34928 0.35259 0.35898 0.36088 0.36542 0.37360 0.37928 0.38600 0.39444 0.39712 0.40809 0.41378 0.41688 0.42031 0.42641 0.42928 0.43226 0.43997 0.44059 0.44998 0.45352 0.45997 0.47489 0.48718 0.49175 0.49897 0.50304 0.50623 0.50977 0.51341 0.51731 0.53017 0.53783 0.53895 0.54711 0.55241 0.55700 0.56322 0.56735 0.57516 0.58239 0.58890 0.59443 0.59634 0.59863 0.60115 0.60472 0.61552 0.62042 0.62635 0.62836 0.63262 0.63986 0.64391 0.64881 0.64987 0.65426 0.65987 0.66839 0.67352 0.67683 0.68190 0.69199 0.69527 0.69919 0.70419 0.70936 0.71083 0.71359 0.71840 0.72148 0.72951 0.73309 0.73681 0.74208 0.74228 0.75035 0.75171 0.75628 0.76028 0.76235 0.76893 0.77549 0.78410 0.78672 0.79741 0.79926 0.80715 0.81487 0.82323 0.83597 0.84032 0.84799 0.85914 0.86316 0.87196 0.87675 0.88225 0.89220 0.89379 0.90092 0.90730 0.92367 0.93213 0.94789 0.95004 0.96412 0.96691 0.97969 0.98201 0.99605 1.00248 1.00731 1.01509 1.04083 1.04672 1.05582 1.06071 1.06432 1.07890 1.08432 1.08987 1.10219 1.10912 1.11592 1.12651 1.13530 1.14152 1.14445 1.17186 1.18487 1.18801 1.21703 1.22308 1.23602 1.24334 1.24683 1.26641 1.27507 1.27739 1.29931 1.30642 1.31783 1.32587 1.34824 1.35064 1.36544 1.40513 1.43368 1.44711 1.45754 1.46098 1.46775 1.47084 1.48589 1.49835 1.49984 1.51009 1.51531 1.51927 1.53268 1.53962 1.54468 1.54942 1.55957 1.56433 1.57338 1.57487 1.58420 1.59608 1.60354 1.60830 1.61361 1.61790 1.62504 1.62741 1.64133 1.65070 1.66380 1.66502 1.68321 1.69016 1.69416 1.69737 1.69876 1.72598 1.76038 1.76666 1.77453 1.77938 1.78464 1.79203 1.79642 1.80426 1.81710 1.82565 1.83427 1.85532 1.86275 1.88448 1.88861 1.89524 1.91030 1.91679 1.92534 1.93113 1.93624 1.94794 1.94910 1.96087 1.97211 1.97791 1.98415 1.98789 1.99006 1.99430 1.99765 2.00331 2.01090 2.02614 2.03569 2.05369 2.06415 2.07819 2.08203 2.08700 2.10227 2.11187 2.11536 2.11866 2.13863 2.14571 2.15817 2.16571 2.18327 2.20340 2.20523 2.24756 2.27087 2.28064 2.28259 2.29892 2.31639 2.33188 2.33648 2.34936 2.37304 2.37447 2.38570 2.39105 2.42004 2.42923 2.43438 2.44289 2.45162 2.48805 2.50904 2.52856 2.53222 2.54245 2.57571 2.59856 2.60844 2.62270 2.63084 2.65256 2.65838 2.67651 2.68426 2.68507 2.69400 2.71656 2.71920 2.72209 2.72626 2.73327 2.73819 2.74114 2.74787 2.75338 2.75931 2.77425 2.78541 2.78828 2.81751 2.81988 2.82702 2.82981 2.84980 2.85260 2.86785 2.87594 2.88461 2.90414 2.92066 2.92422 2.93612 2.94100 2.94665 2.95284 2.96739 2.97227 2.99056 3.02339 3.03010 3.05045 3.07403 3.09661 3.10807 3.11271 3.13767 3.16632 3.19207 3.19349 3.20863 3.21669 3.23791 3.24854 3.27705 3.33866 3.36315 3.37764 3.39944 3.42103 3.43000 3.45785 3.48940 3.51213 3.53563 3.59825 3.61365 3.62829 3.66884 3.69316 3.73303 3.78240 3.79211 3.80318 3.84581 3.85649 3.86737 3.91379 3.98482 4.00202 4.00888 4.11155 4.13287 4.13579 4.14332 4.14415 4.14749 4.16202 4.17069 4.19201 4.19520 4.21836 4.21977 4.22311 4.23527 4.32818 4.37726 4.38176 4.43945 4.57250 4.57457 4.84417 4.85039 5.13140 5.15380 5.18434 5.24272 5.38831 5.47032 5.61086 5.74072 5.90318 6.75515 6.76504 7.56015 7.56175 7.67431 7.67695 7.73471 7.74771 23.53141 23.59369 23.79275 23.81726 23.89086 23.92785 23.93793 23.96286 23.96923 23.98592 23.99355 24.05002 24.06830 24.09600 24.09870 24.17567 24.18212 48.01166 48.02007 49.93262 49.98375 50.03303 289.75793 289.75959 289.87355 289.87612 289.95749 289.96993 1020.820861020 .83151 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 Br Br O O O C C 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 -0.141342 -0.144050 0.171285 -0.207296 -0.304455 0.155988 0.471432 0.428249 -0.294414 0.013828 -0.173399 -0.453617 -0.264449 -0.238873 -0.594363 -0.251800 -0.538409 -0.481135 -0.552521 -0.444399 0.554716 0.421772 0.190188 0.175939 0.186597 0.160959 0.173441 0.271020 0.174104 0.172613 0.175118 0.173362 0.167466 0.171257 0.165804 0.172980 0.165723 0.170681 -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 19 20 21 22 Br Br O O O C C C C C C C C C C C C C C C C C -0.141342 -0.144050 0.171285 0.063724 -0.304455 0.155988 0.471432 0.428249 -0.294414 0.204017 0.002540 -0.267020 -0.103490 -0.065432 -0.420259 -0.079187 -0.363292 -0.307773 -0.047995 0.064986 0.554716 0.421772 -0.00000 -1.64960348e-01 1.28325981e+00 -1.12438714e+00 3.94509234e+02 2.29106493e+01 3.03452672e+02 -1.07445435e+01 2.26951092e+01 2.89280035e+02 -3.2837 -0.0081 -0.0071 0.0047 3.1815 4.7240 20.3843 25.4542 34.2454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2720 25.2291 34.2418 40.4300 47.5760 62.2263 93.2350 107.0222 109.6122 148.0617 156.2157 175.3473 202.5487 216.1324 219.9741 259.4714 268.8250 274.8088 299.4753 316.9040 333.1671 352.7127 393.6477 396.3051 405.8099 415.5271 421.9349 427.6475 434.1931 474.4037 504.5650 522.9337 590.1838 637.1377 641.3298 665.5351 705.2971 728.7654 739.1707 764.7255 801.4392 822.8522 839.9462 843.0804 847.6214 851.6221 905.1768 943.7502 949.3037 957.5057 968.5598 974.3308 990.3627 993.6296 997.3814 1021.5438 1022.7422 1077.3851 1085.4595 1086.4001 1113.8085 1150.7581 1150.9192 1164.9295 1175.1090 1200.8766 1210.7055 1220.5751 1225.0179 1274.3007 1312.9635 1316.2934 1336.2677 1341.3899 1351.9891 1365.5119 1377.5621 1407.3747 1416.7247 1422.0224 1427.3920 1471.5439 1473.4555 1481.0439 1493.2537 1513.7957 1519.6456 1605.8859 1610.0397 1622.5317 1627.7712 1721.4237 3030.9548 3034.8576 3082.0297 3099.7313 3107.9665 3109.5168 3113.3214 3174.6418 3191.8215 3193.1252 3195.0194 3200.5682 3205.2193 3208.0947 3210.7546 3706.0872 6.2407 5.8594 6.2720 3.0769 4.0860 4.0667 7.6860 6.1560 6.2884 6.4662 6.5063 12.6662 3.7475 8.8515 1.0557 1.5112 5.6381 3.0890 2.1773 3.5638 5.6196 2.6603 3.5535 3.7577 4.0357 2.9436 2.9079 3.4956 5.3662 3.2619 3.3047 3.1207 4.0291 7.0896 7.1018 8.1288 5.4196 4.9516 3.7637 5.9733 4.3397 2.5202 1.2466 1.2508 1.6106 2.3452 2.7402 4.8217 1.2838 1.3727 2.1481 1.3764 2.1079 1.3710 1.3623 5.0821 5.0216 7.1910 2.6185 2.9413 1.7712 1.4287 1.4883 2.0163 2.6419 1.9553 2.2870 1.3475 1.1415 4.6104 9.4780 8.1108 1.2971 1.2877 1.6549 1.3413 1.3675 1.3617 1.2632 2.6754 2.5841 1.0559 1.0422 1.0552 1.0532 2.1239 2.1691 6.7012 6.7529 5.5113 5.3854 12.2377 1.0351 1.0358 1.0895 1.1031 1.1029 1.1015 1.1006 1.0899 1.0891 1.0898 1.0899 1.0946 1.0954 1.0943 1.0939 1.0656 0.0015 0.0022 0.0043 0.0030 0.0054 0.0093 0.0394 0.0415 0.0445 0.0835 0.0935 0.2295 0.0906 0.2436 0.0301 0.0599 0.2401 0.1374 0.1151 0.2109 0.3675 0.1950 0.3244 0.3477 0.3916 0.2995 0.3050 0.3767 0.5961 0.4325 0.4957 0.5028 0.8269 1.6957 1.7210 2.1214 1.5884 1.5494 1.2116 2.0581 1.6423 1.0054 0.5182 0.5238 0.6818 1.0021 1.3228 2.5303 0.6816 0.7415 1.1873 0.7699 1.2181 0.7975 0.7984 3.1247 3.0947 4.9179 1.8177 2.0453 1.2946 1.1147 1.1616 1.6121 2.1494 1.6614 1.9751 1.1828 1.0093 4.4109 9.6265 8.2798 1.3646 1.3651 1.7822 1.4735 1.5289 1.5891 1.4938 3.1875 3.1020 1.3472 1.3331 1.3636 1.3837 2.8676 2.9513 10.1820 10.3137 8.5485 8.4073 21.3661 5.6025 5.6208 6.0975 6.2449 6.2767 6.2749 6.2853 6.4717 6.5371 6.5471 6.5553 6.6065 6.6302 6.6354 6.6442 8.6230 0.1267 0.3033 0.2976 0.1715 1.0072 0.5095 1.0167 0.2363 0.5192 0.3081 1.2417 0.1683 1.4269 5.7676 0.1168 3.2972 1.9039 4.4425 107.7540 15.2285 4.3332 59.4885 65.8507 11.7316 1.9976 0.1206 5.1013 13.0864 18.1783 13.3242 18.9802 21.2578 14.0227 1.0848 1.0303 0.6227 4.4792 4.8237 9.3084 46.2810 30.2905 150.0550 0.0789 2.3628 77.8097 14.5634 56.6762 46.7545 1.0268 4.2344 10.3480 8.1466 23.0763 0.2357 0.1871 68.0293 64.3811 148.0092 45.0207 120.8941 191.7204 2.3086 13.8049 21.9875 130.0511 19.5435 18.7576 2.8530 4.0496 455.0144 10.8284 8.9466 6.7608 0.8055 49.0469 1.3250 21.8892 28.5004 17.6810 17.3053 15.5260 2.8546 0.6610 12.0850 22.5008 82.4824 75.2609 3.8161 6.3962 16.5755 9.4168 636.3056 19.3455 13.5201 0.4600 1.8003 27.3414 53.6930 52.2571 6.0985 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] 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 0 411.9880999999998 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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 Bromopropylate CONF2 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2559.4137134258 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456297931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.631663 0.000000 6.981291 6.718513 0.000000 6.897786 6.721955 3.558610 0.000000 7.317412 7.973893 2.256684 2.665816 0.000000 6.250981 6.237350 2.395894 1.422799 2.418565 0.000000 4.710496 7.048766 3.020059 2.450819 3.232194 1.540691 0.000000 7.031872 4.709852 2.835402 2.361517 3.586104 1.529314 2.575894 0.000000 6.811214 6.982436 1.319249 2.400957 1.214883 1.552987 2.459043 2.558023 0.000000 7.733902 7.800074 1.480713 4.805799 2.766140 3.790869 4.289632 4.283261 2.413406 0.000000 4.175646 7.137870 3.017333 3.756245 3.980426 2.558542 1.400259 3.149337 3.052061 4.116655 0.000000 6.715028 4.179041 3.878215 3.322224 4.854721 2.558618 2.946105 1.393906 3.775878 5.321266 3.223732 0.000000 4.179443 8.044018 4.275895 2.768138 3.906693 2.545842 1.394319 3.669773 3.486321 5.434902 2.406873 3.892168 0.000000 8.384529 4.173880 3.088087 3.032853 3.830769 2.522969 3.848229 1.399097 2.967850 4.307025 4.372715 2.404698 4.942870 0.000000 2.875584 8.184083 4.261579 4.877936 5.095604 3.843177 2.428743 4.464378 4.313824 5.150276 1.391080 4.301989 2.789833 5.733358 0.000000 7.824161 2.874703 4.842526 4.487883 6.001155 3.841232 4.334428 2.426773 4.916268 6.192925 4.461320 1.395707 5.259440 2.786027 5.457246 0.000000 2.875039 8.993374 5.237500 4.162219 5.040467 3.837263 2.426602 4.850869 4.636103 6.263835 2.787682 4.828809 1.395445 6.185388 2.424720 6.133596 0.000000 9.304996 2.875324 4.226333 4.274735 5.196461 3.814840 4.994012 2.429067 4.317448 5.334032 5.354489 2.790201 6.082187 1.390392 6.650123 2.425674 7.256064 0.000000 8.578318 7.394192 2.380312 5.858741 4.138345 4.735221 5.275663 4.777632 3.588673 1.514829 4.866019 5.641448 6.555011 4.564743 5.874893 6.222708 7.346899 5.252823 0.000000 6.957613 8.981769 2.433474 5.418715 3.286125 4.393334 4.397610 5.177933 3.114202 1.518344 4.012503 6.069935 5.342377 5.514883 4.694309 7.088071 5.880821 6.609626 2.546085 0.000000 1.925629 9.042549 5.213995 5.021974 5.528882 4.325388 2.784868 5.155766 4.953841 6.126214 2.397656 4.984018 2.399493 6.500185 1.392492 6.205219 1.389152 7.484587 7.037798 5.583267 0.000000 9.038885 1.925671 4.965640 4.857829 6.123542 4.311809 5.169937 2.784236 5.114335 6.178938 5.370792 2.398852 6.195183 2.395761 6.513195 1.388875 7.215447 1.393020 6.032210 7.305854 7.339071 0.000000 8.468322 8.170405 2.079640 4.797887 2.458798 4.057464 4.789418 4.635927 2.540915 1.091048 4.886930 5.838281 5.822558 4.458363 5.970357 6.704941 6.765522 5.529424 2.158555 2.161588 6.813276 6.553791 0.000000 5.011586 6.599344 2.497447 4.139506 4.052197 2.760398 2.156988 2.978994 2.975178 3.542789 1.082203 3.096096 3.391473 3.994490 2.136189 4.150959 3.869829 4.860151 4.020234 3.628166 3.375033 4.905293 4.435021 0.000000 5.772050 5.010948 4.278115 3.537697 5.160061 2.780844 2.582655 2.155929 4.112064 5.716299 2.757945 1.082496 3.312756 3.393363 3.583523 2.136478 4.030388 3.872536 6.153501 6.216272 4.130002 3.373106 6.315022 2.906002 0.000000 5.016811 8.250365 4.755288 2.374931 3.923517 2.739560 2.150033 3.898724 3.731198 5.917541 3.391292 4.249671 1.081907 5.042416 3.871691 5.572585 2.141921 6.201379 7.111456 5.946689 3.376972 6.407406 6.128044 4.292139 3.800195 0.000000 8.849525 5.009485 2.904027 3.030249 3.266383 2.715561 4.193406 2.159412 2.669423 3.896625 4.814085 3.392712 5.245045 1.084642 6.203150 3.870535 6.548936 2.134367 4.266929 5.205404 6.937327 3.373981 3.799585 4.450972 4.299333 5.248267 0.000000 7.071710 7.568543 3.626519 0.970669 2.129563 1.952182 2.827311 3.149727 2.325410 4.657803 4.118889 4.216740 2.986318 3.671432 5.175818 5.403064 4.325219 4.983214 5.873282 5.163899 5.241223 5.703309 4.494478 4.536258 4.401082 2.496430 3.408985 0.000000 2.986926 8.483161 4.719527 5.850043 5.855835 4.706702 3.407873 5.156542 5.027961 5.432979 2.148985 4.894927 3.872518 6.346960 1.082697 5.894059 3.407429 7.152164 5.948233 4.867149 2.159248 6.936320 6.362474 2.457842 4.210295 4.954379 6.846425 6.156182 0.000000 7.862049 2.987945 5.749103 5.341295 6.961815 4.708796 4.947984 3.404573 5.857532 7.089246 4.937114 2.152221 5.748063 3.868634 5.721977 1.082637 6.441180 3.409043 7.064712 7.883422 6.417373 2.156526 7.675083 4.681179 2.454957 6.111438 4.953127 6.279339 6.063010 0.000000 2.987479 9.830521 6.223077 4.767033 5.769514 4.697332 3.404663 5.742386 5.512971 7.216444 3.870422 5.700600 2.152102 7.059700 3.408021 6.975300 1.082751 8.130443 8.362472 6.779579 2.156318 8.076071 7.645344 4.952573 4.875017 2.463926 7.395258 4.851583 4.305775 7.231189 0.000000 10.337140 2.986353 4.808893 5.024161 5.699635 4.672088 5.951456 3.408423 4.949994 5.715557 6.319854 3.872800 7.045055 2.149711 7.640797 3.408066 8.258163 1.082606 5.488423 7.106355 8.502320 2.159734 5.776438 5.766263 4.955137 7.108432 2.455604 5.632112 8.117247 4.306507 9.127125 0.000000 8.070244 7.176497 2.634981 6.125902 4.704861 4.851220 5.153220 4.772347 3.949388 2.159428 4.481071 5.391599 6.468591 4.751730 5.365162 5.918285 7.122606 5.332372 1.093610 2.792650 6.633794 5.873694 3.067722 3.521252 5.804453 7.156549 4.699234 6.260272 5.278894 6.641223 8.174942 5.689400 0.000000 9.290273 8.326956 3.345275 6.795155 4.817248 5.729974 6.232585 5.851068 4.466107 2.142892 5.791921 6.734444 7.459008 5.580970 6.699261 7.296205 8.195480 6.233017 1.093051 2.811392 7.845775 7.052662 2.511084 4.974743 7.232730 8.009762 5.186562 6.712837 6.697255 8.128213 9.187760 6.363741 1.774441 0.000000 9.226912 6.645920 2.617123 5.761294 4.303548 4.734010 5.535862 4.509103 3.713119 2.159959 5.283084 5.407278 6.855268 3.999059 6.428514 5.810778 7.783855 4.513455 1.092595 3.487692 7.583325 5.398806 2.482960 4.414181 6.086557 7.316152 3.655563 5.856537 6.577439 6.701742 8.800860 4.594281 1.777782 1.773616 0.000000 6.501324 9.380556 2.692046 4.972687 2.797155 4.128612 4.018021 5.193258 2.894018 2.166431 3.864702 6.129115 4.736678 5.668590 4.474379 7.285191 5.252397 6.893740 3.488598 1.091997 5.122046 7.599463 2.497659 3.777710 6.177684 5.259337 5.327840 4.584111 4.823739 8.086669 6.058006 7.452390 3.781355 3.812972 4.310219 0.000000 6.304592 8.835928 2.693766 5.718014 3.976346 4.530595 4.254261 5.194633 3.531201 2.160289 3.537270 5.861104 5.235152 5.696017 4.030770 6.849340 5.591006 6.702326 2.780185 1.093323 5.054231 7.205483 3.068991 3.073334 5.889430 6.001476 5.588490 5.606796 4.011835 7.532839 6.538172 7.292995 2.579933 3.141079 3.776763 1.778598 0.000000 7.765370 9.817125 3.384555 6.397832 4.068010 5.436701 5.480330 6.193566 4.074237 2.145090 5.073774 7.112867 6.375444 6.407210 5.659269 8.077196 6.859809 7.452484 2.821412 1.093364 6.525224 8.209698 2.504444 4.659932 7.291695 6.950493 6.004829 6.067884 5.732378 8.880001 7.716240 7.849352 3.175531 2.646130 3.814750 1.770950 1.774631 0.000000 C17H16Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2604,-1.8893,-.6373;5.3709,-1.8315,-.5696;.1997,2.4535,-.3796;.1323,.7611,2.7501;-.4585,3.1263,1.6714;.0365,.7836,1.3307;-1.2578,.1067,.8406;1.3177,.1334,.8065;-.0878,2.2689,.8946;-.0214,3.7897,-.9782;-1.5314,-.0134,-.5274;1.3449,-1.1807,.3426;-2.1896,-.3748,1.7594;2.518,.8485,.8796;-2.7104,-.6029,-.9719;2.5418,-1.7731,-.0629;-3.3771,-.9691,1.3305;3.72,.2773,.4769;.9236,3.8576,-2.1601;-1.4888,3.914,-1.3479;-3.6239,-1.0743,-.0325;3.715,-1.0327,.0033;.2512,4.5264,-.2211;-.8196,.3493,-1.2574;.435,-1.765,.2919;-1.9927,-.2972,2.8204;2.5261,1.8657,1.2561;-.3289,1.5442,3.091;-2.9069,-.6913,-2.0329;2.5463,-2.7947,-.4214;-4.0898,-1.3406,2.056;4.6394,.8462,.5319;.6838,3.0816,-2.8924;.83,4.8326,-2.6453;1.9595,3.7294,-1.8372;-2.127,3.8047,-.4686;-1.7651,3.1543,-2.084;-1.6706,4.9006,-1.7827; 0.2346035 0.0828605 0.0697119 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= 632 RedAO= T EigKep= 1.28D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.79D-07 NBFU= 628 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= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73168326891 -6031.73168327 1 6.021778336922e+03 -1.948226794340e+04 4.869394626928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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. 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-0.26959 -0.25482 -0.24802 -0.04269 -0.03658 -0.03356 -0.02118 -0.01996 -0.01912 -0.00265 -0.00128 0.00573 0.01361 0.01820 0.02693 0.03142 0.03387 0.03481 0.04341 0.04448 0.04867 0.05230 0.05299 0.05542 0.05814 0.06468 0.06924 0.07374 0.07801 0.08059 0.08205 0.08357 0.08625 0.09126 0.09466 0.10065 0.10209 0.10646 0.10942 0.11070 0.11464 0.11998 0.12143 0.12268 0.12610 0.13089 0.13305 0.13995 0.14141 0.14345 0.14629 0.14953 0.15313 0.15565 0.15913 0.16099 0.16487 0.16619 0.16910 0.17329 0.17621 0.18047 0.18302 0.18684 0.19241 0.19317 0.20014 0.20133 0.20409 0.20563 0.20774 0.21155 0.21499 0.21665 0.21929 0.22449 0.22773 0.23071 0.23145 0.23535 0.23719 0.24007 0.24259 0.24474 0.24626 0.24729 0.25404 0.25428 0.25526 0.25675 0.26268 0.26661 0.26731 0.27107 0.27433 0.27908 0.28256 0.28751 0.29090 0.29416 0.29949 0.30349 0.30616 0.31113 0.31346 0.31795 0.32154 0.32837 0.33144 0.34286 0.34493 0.34928 0.35259 0.35898 0.36088 0.36542 0.37360 0.37928 0.38600 0.39444 0.39712 0.40809 0.41378 0.41688 0.42031 0.42641 0.42928 0.43226 0.43997 0.44059 0.44998 0.45352 0.45997 0.47489 0.48718 0.49175 0.49897 0.50304 0.50623 0.50977 0.51341 0.51731 0.53017 0.53783 0.53895 0.54711 0.55241 0.55700 0.56322 0.56735 0.57516 0.58239 0.58890 0.59443 0.59634 0.59863 0.60115 0.60472 0.61552 0.62042 0.62635 0.62836 0.63262 0.63986 0.64391 0.64881 0.64987 0.65426 0.65987 0.66839 0.67352 0.67683 0.68190 0.69199 0.69527 0.69919 0.70419 0.70936 0.71083 0.71359 0.71840 0.72148 0.72951 0.73309 0.73681 0.74208 0.74228 0.75035 0.75171 0.75628 0.76028 0.76235 0.76893 0.77549 0.78410 0.78672 0.79741 0.79926 0.80715 0.81487 0.82323 0.83597 0.84032 0.84799 0.85914 0.86316 0.87196 0.87675 0.88225 0.89220 0.89379 0.90092 0.90730 0.92367 0.93213 0.94789 0.95004 0.96412 0.96691 0.97969 0.98201 0.99605 1.00248 1.00731 1.01509 1.04083 1.04672 1.05582 1.06071 1.06432 1.07890 1.08432 1.08987 1.10219 1.10912 1.11592 1.12651 1.13530 1.14152 1.14445 1.17186 1.18487 1.18801 1.21703 1.22308 1.23602 1.24334 1.24683 1.26641 1.27507 1.27739 1.29931 1.30642 1.31783 1.32587 1.34824 1.35064 1.36544 1.40513 1.43368 1.44711 1.45754 1.46098 1.46775 1.47084 1.48589 1.49835 1.49984 1.51009 1.51531 1.51927 1.53268 1.53962 1.54468 1.54942 1.55957 1.56433 1.57338 1.57487 1.58420 1.59608 1.60354 1.60830 1.61361 1.61790 1.62504 1.62741 1.64133 1.65070 1.66380 1.66502 1.68321 1.69016 1.69416 1.69737 1.69876 1.72598 1.76038 1.76666 1.77453 1.77938 1.78464 1.79203 1.79642 1.80426 1.81710 1.82565 1.83427 1.85532 1.86275 1.88448 1.88861 1.89524 1.91030 1.91679 1.92534 1.93113 1.93624 1.94794 1.94910 1.96087 1.97211 1.97791 1.98415 1.98789 1.99006 1.99430 1.99765 2.00331 2.01090 2.02614 2.03569 2.05369 2.06415 2.07819 2.08203 2.08700 2.10227 2.11187 2.11536 2.11866 2.13863 2.14571 2.15817 2.16571 2.18327 2.20340 2.20523 2.24756 2.27087 2.28064 2.28259 2.29892 2.31639 2.33188 2.33648 2.34936 2.37304 2.37447 2.38570 2.39105 2.42004 2.42923 2.43438 2.44289 2.45162 2.48805 2.50904 2.52856 2.53222 2.54245 2.57571 2.59856 2.60844 2.62270 2.63084 2.65256 2.65838 2.67651 2.68426 2.68507 2.69400 2.71656 2.71920 2.72209 2.72626 2.73327 2.73819 2.74114 2.74787 2.75338 2.75931 2.77425 2.78541 2.78828 2.81751 2.81988 2.82702 2.82981 2.84980 2.85260 2.86785 2.87594 2.88461 2.90414 2.92066 2.92422 2.93612 2.94100 2.94665 2.95284 2.96739 2.97227 2.99056 3.02339 3.03010 3.05045 3.07403 3.09661 3.10807 3.11271 3.13767 3.16632 3.19207 3.19349 3.20863 3.21669 3.23791 3.24854 3.27705 3.33866 3.36315 3.37764 3.39944 3.42103 3.43000 3.45785 3.48940 3.51213 3.53563 3.59825 3.61365 3.62829 3.66884 3.69316 3.73303 3.78240 3.79211 3.80318 3.84581 3.85649 3.86737 3.91379 3.98482 4.00202 4.00888 4.11155 4.13287 4.13579 4.14332 4.14415 4.14749 4.16202 4.17069 4.19201 4.19520 4.21836 4.21977 4.22311 4.23527 4.32818 4.37726 4.38176 4.43945 4.57250 4.57457 4.84417 4.85039 5.13140 5.15380 5.18434 5.24272 5.38831 5.47032 5.61086 5.74072 5.90318 6.75515 6.76504 7.56015 7.56175 7.67431 7.67695 7.73471 7.74771 23.53141 23.59369 23.79275 23.81726 23.89086 23.92785 23.93793 23.96286 23.96923 23.98592 23.99355 24.05002 24.06830 24.09600 24.09870 24.17567 24.18212 48.01166 48.02007 49.93262 49.98375 50.03303 289.75793 289.75959 289.87355 289.87612 289.95749 289.96993 1020.820861020 .83151 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 Br Br O O O C C 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 -0.141342 -0.144050 0.171285 -0.207296 -0.304454 0.155988 0.471432 0.428249 -0.294414 0.013828 -0.173399 -0.453617 -0.264449 -0.238873 -0.594363 -0.251800 -0.538409 -0.481135 -0.552521 -0.444399 0.554716 0.421772 0.190189 0.175939 0.186597 0.160959 0.173441 0.271020 0.174104 0.172613 0.175118 0.173362 0.167466 0.171257 0.165804 0.172980 0.165723 0.170681 -0.00000 -0.4193 3.2617 -2.8579 4.3569 -172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044 -14.2972 11.6417 2.6555 5.2990 -2.5637 -9.5044 15.7933 -38.9688 -41.8762 20.6142 16.1546 10.8911 -30.3839 -23.4167 -55.5048 14.4263 -10052.6198 -3666.8209 -1400.8416 112.4865 -25.6815 2.0407 -113.3047 -48.2199 71.2015 -2280.6655 -1823.9346 -877.8206 34.8123 15.1458 23.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Bromopropylate CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7316833 RMSD=3.489e-09 Dipole=0.2443071,1.1660251,1.2324421 Quadrupole=-10.8848829,7.254686,3.630197,-3.1818598,-1.3986152,7.7949823 PG=C01 [X(C17H16Br2O3)] 0 5.2810854202 -1.8313973899 0.0940257625 0 -5.3349373293 -1.7080659345 0.6571575192 0 -0.13538867 2.5460469482 0.5821003459 0 -0.2685294752 1.1679668989 -2.6961422566 0 0.4103682224 3.412819546 -1.428739634 0 -0.0904961845 1.0507917723 -1.2893970366 0 1.2223851528 0.3219796071 -0.9445737267 0 -1.3463722808 0.359568232 -0.7566811677 0 0.0756961533 2.485541507 -0.7187453475 0 0.1350950599 3.8159123718 1.2939923986 0 1.5734274773 0.0669169746 0.3867554565 0 -1.3614333603 -0.9935385735 -0.422241068 0 2.0938177374 -0.0724377099 -1.9590519144 0 -2.5407673386 1.0850509216 -0.6890903057 0 2.7694804704 -0.569799904 0.7016390329 0 -2.5394639748 -1.6161298162 -0.0067642683 0 3.2974088637 -0.7124123473 -1.6606100705 0 -3.7237527194 0.4838559661 -0.2739984054 0 -0.7390265108 3.7730410219 2.5304304937 0 1.6227387222 3.8953179308 1.5872127932 0 3.6215807676 -0.9520570177 -0.3312391789 0 -3.7060904421 -0.8662744819 0.0685534328 0 -0.1726277322 4.624809877 0.6296296644 0 0.9092587783 0.3603300358 1.1892210514 0 -0.4568273866 -1.585037509 -0.4823647404 0 1.8367043232 0.1098783389 -2.9940287363 0 -2.5591568403 2.1342249411 -0.9635777333 0 0.1808987063 1.9781391846 -2.9856832942 0 3.0261217123 -0.7627533711 1.7356295913 0 -2.5347834568 -2.6678599399 0.2500340886 0 3.9626672596 -1.015051257 -2.4594779829 0 -4.6383467869 1.0605261108 -0.2191789893 0 -0.4660157933 2.9276793825 3.1682491386 0 -0.6065076324 4.6953070672 3.1019408204 0 -1.7932496868 3.682868389 2.2579478657 0 2.2076659802 3.8690202773 0.6654615067 0 1.9326131423 3.0656132724 2.2282458288 0 1.8405870362 4.8335403908 2.1046338797 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2811,-1.8314,.094;-5.3349,-1.7081,.6572;-.1354,2.546,.5821;-.2685,1.168,-2.6961;.4104,3.4128,-1.4287;-.0905,1.0508,-1.2894;1.2224,.322,-.9446;-1.3464,.3596,-.7567;.0757,2.4855,-.7187;.1351,3.8159,1.294;1.5734,.0669,.3868;-1.3614,-.9935,-.4222;2.0938,-.0724,-1.9591;-2.5408,1.0851,-.6891;2.7695,-.5698,.7016;-2.5395,-1.6161,-.0068;3.2974,-.7124,-1.6606;-3.7238,.4839,-.274;-.739,3.773,2.5304;1.6227,3.8953,1.5872;3.6216,-.9521,-.3312;-3.7061,-.8663,.0686;-.1726,4.6248,.6296;.9093,.3603,1.1892;-.4568,-1.585,-.4824;1.8367,.1099,-2.994;-2.5592,2.1342,-.9636;.1809,1.9781,-2.9857;3.0261,-.7628,1.7356;-2.5348,-2.6679,.25;3.9627,-1.0151,-2.4595;-4.6383,1.0605,-.2192;-.466,2.9277,3.1682;-.6065,4.6953,3.1019;-1.7933,3.6829,2.2579;2.2077,3.869,.6655;1.9326,3.0656,2.2282;1.8406,4.8335,2.1046; 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 Bromopropylate CONF2 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2559.4137134258 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456297931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.631663 0.000000 6.981291 6.718513 0.000000 6.897786 6.721955 3.558610 0.000000 7.317412 7.973893 2.256684 2.665816 0.000000 6.250981 6.237350 2.395894 1.422799 2.418565 0.000000 4.710496 7.048766 3.020059 2.450819 3.232194 1.540691 0.000000 7.031872 4.709852 2.835402 2.361517 3.586104 1.529314 2.575894 0.000000 6.811214 6.982436 1.319249 2.400957 1.214883 1.552987 2.459043 2.558023 0.000000 7.733902 7.800074 1.480713 4.805799 2.766140 3.790869 4.289632 4.283261 2.413406 0.000000 4.175646 7.137870 3.017333 3.756245 3.980426 2.558542 1.400259 3.149337 3.052061 4.116655 0.000000 6.715028 4.179041 3.878215 3.322224 4.854721 2.558618 2.946105 1.393906 3.775878 5.321266 3.223732 0.000000 4.179443 8.044018 4.275895 2.768138 3.906693 2.545842 1.394319 3.669773 3.486321 5.434902 2.406873 3.892168 0.000000 8.384529 4.173880 3.088087 3.032853 3.830769 2.522969 3.848229 1.399097 2.967850 4.307025 4.372715 2.404698 4.942870 0.000000 2.875584 8.184083 4.261579 4.877936 5.095604 3.843177 2.428743 4.464378 4.313824 5.150276 1.391080 4.301989 2.789833 5.733358 0.000000 7.824161 2.874703 4.842526 4.487883 6.001155 3.841232 4.334428 2.426773 4.916268 6.192925 4.461320 1.395707 5.259440 2.786027 5.457246 0.000000 2.875039 8.993374 5.237500 4.162219 5.040467 3.837263 2.426602 4.850869 4.636103 6.263835 2.787682 4.828809 1.395445 6.185388 2.424720 6.133596 0.000000 9.304996 2.875324 4.226333 4.274735 5.196461 3.814840 4.994012 2.429067 4.317448 5.334032 5.354489 2.790201 6.082187 1.390392 6.650123 2.425674 7.256064 0.000000 8.578318 7.394192 2.380312 5.858741 4.138345 4.735221 5.275663 4.777632 3.588673 1.514829 4.866019 5.641448 6.555011 4.564743 5.874893 6.222708 7.346899 5.252823 0.000000 6.957613 8.981769 2.433474 5.418715 3.286125 4.393334 4.397610 5.177933 3.114202 1.518344 4.012503 6.069935 5.342377 5.514883 4.694309 7.088071 5.880821 6.609626 2.546085 0.000000 1.925629 9.042549 5.213995 5.021974 5.528882 4.325388 2.784868 5.155766 4.953841 6.126214 2.397656 4.984018 2.399493 6.500185 1.392492 6.205219 1.389152 7.484587 7.037798 5.583267 0.000000 9.038885 1.925671 4.965640 4.857829 6.123542 4.311809 5.169937 2.784236 5.114335 6.178938 5.370792 2.398852 6.195183 2.395761 6.513195 1.388875 7.215447 1.393020 6.032210 7.305854 7.339071 0.000000 8.468322 8.170405 2.079640 4.797887 2.458798 4.057464 4.789418 4.635927 2.540915 1.091048 4.886930 5.838281 5.822558 4.458363 5.970357 6.704941 6.765522 5.529424 2.158555 2.161588 6.813276 6.553791 0.000000 5.011586 6.599344 2.497447 4.139506 4.052197 2.760398 2.156988 2.978994 2.975178 3.542789 1.082203 3.096096 3.391473 3.994490 2.136189 4.150959 3.869829 4.860151 4.020234 3.628166 3.375033 4.905293 4.435021 0.000000 5.772050 5.010948 4.278115 3.537697 5.160061 2.780844 2.582655 2.155929 4.112064 5.716299 2.757945 1.082496 3.312756 3.393363 3.583523 2.136478 4.030388 3.872536 6.153501 6.216272 4.130002 3.373106 6.315022 2.906002 0.000000 5.016811 8.250365 4.755288 2.374931 3.923517 2.739560 2.150033 3.898724 3.731198 5.917541 3.391292 4.249671 1.081907 5.042416 3.871691 5.572585 2.141921 6.201379 7.111456 5.946689 3.376972 6.407406 6.128044 4.292139 3.800195 0.000000 8.849525 5.009485 2.904027 3.030249 3.266383 2.715561 4.193406 2.159412 2.669423 3.896625 4.814085 3.392712 5.245045 1.084642 6.203150 3.870535 6.548936 2.134367 4.266929 5.205404 6.937327 3.373981 3.799585 4.450972 4.299333 5.248267 0.000000 7.071710 7.568543 3.626519 0.970669 2.129563 1.952182 2.827311 3.149727 2.325410 4.657803 4.118889 4.216740 2.986318 3.671432 5.175818 5.403064 4.325219 4.983214 5.873282 5.163899 5.241223 5.703309 4.494478 4.536258 4.401082 2.496430 3.408985 0.000000 2.986926 8.483161 4.719527 5.850043 5.855835 4.706702 3.407873 5.156542 5.027961 5.432979 2.148985 4.894927 3.872518 6.346960 1.082697 5.894059 3.407429 7.152164 5.948233 4.867149 2.159248 6.936320 6.362474 2.457842 4.210295 4.954379 6.846425 6.156182 0.000000 7.862049 2.987945 5.749103 5.341295 6.961815 4.708796 4.947984 3.404573 5.857532 7.089246 4.937114 2.152221 5.748063 3.868634 5.721977 1.082637 6.441180 3.409043 7.064712 7.883422 6.417373 2.156526 7.675083 4.681179 2.454957 6.111438 4.953127 6.279339 6.063010 0.000000 2.987479 9.830521 6.223077 4.767033 5.769514 4.697332 3.404663 5.742386 5.512971 7.216444 3.870422 5.700600 2.152102 7.059700 3.408021 6.975300 1.082751 8.130443 8.362472 6.779579 2.156318 8.076071 7.645344 4.952573 4.875017 2.463926 7.395258 4.851583 4.305775 7.231189 0.000000 10.337140 2.986353 4.808893 5.024161 5.699635 4.672088 5.951456 3.408423 4.949994 5.715557 6.319854 3.872800 7.045055 2.149711 7.640797 3.408066 8.258163 1.082606 5.488423 7.106355 8.502320 2.159734 5.776438 5.766263 4.955137 7.108432 2.455604 5.632112 8.117247 4.306507 9.127125 0.000000 8.070244 7.176497 2.634981 6.125902 4.704861 4.851220 5.153220 4.772347 3.949388 2.159428 4.481071 5.391599 6.468591 4.751730 5.365162 5.918285 7.122606 5.332372 1.093610 2.792650 6.633794 5.873694 3.067722 3.521252 5.804453 7.156549 4.699234 6.260272 5.278894 6.641223 8.174942 5.689400 0.000000 9.290273 8.326956 3.345275 6.795155 4.817248 5.729974 6.232585 5.851068 4.466107 2.142892 5.791921 6.734444 7.459008 5.580970 6.699261 7.296205 8.195480 6.233017 1.093051 2.811392 7.845775 7.052662 2.511084 4.974743 7.232730 8.009762 5.186562 6.712837 6.697255 8.128213 9.187760 6.363741 1.774441 0.000000 9.226912 6.645920 2.617123 5.761294 4.303548 4.734010 5.535862 4.509103 3.713119 2.159959 5.283084 5.407278 6.855268 3.999059 6.428514 5.810778 7.783855 4.513455 1.092595 3.487692 7.583325 5.398806 2.482960 4.414181 6.086557 7.316152 3.655563 5.856537 6.577439 6.701742 8.800860 4.594281 1.777782 1.773616 0.000000 6.501324 9.380556 2.692046 4.972687 2.797155 4.128612 4.018021 5.193258 2.894018 2.166431 3.864702 6.129115 4.736678 5.668590 4.474379 7.285191 5.252397 6.893740 3.488598 1.091997 5.122046 7.599463 2.497659 3.777710 6.177684 5.259337 5.327840 4.584111 4.823739 8.086669 6.058006 7.452390 3.781355 3.812972 4.310219 0.000000 6.304592 8.835928 2.693766 5.718014 3.976346 4.530595 4.254261 5.194633 3.531201 2.160289 3.537270 5.861104 5.235152 5.696017 4.030770 6.849340 5.591006 6.702326 2.780185 1.093323 5.054231 7.205483 3.068991 3.073334 5.889430 6.001476 5.588490 5.606796 4.011835 7.532839 6.538172 7.292995 2.579933 3.141079 3.776763 1.778598 0.000000 7.765370 9.817125 3.384555 6.397832 4.068010 5.436701 5.480330 6.193566 4.074237 2.145090 5.073774 7.112867 6.375444 6.407210 5.659269 8.077196 6.859809 7.452484 2.821412 1.093364 6.525224 8.209698 2.504444 4.659932 7.291695 6.950493 6.004829 6.067884 5.732378 8.880001 7.716240 7.849352 3.175531 2.646130 3.814750 1.770950 1.774631 0.000000 C17H16Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2604,-1.8893,-.6373;5.3709,-1.8315,-.5696;.1997,2.4535,-.3796;.1323,.7611,2.7501;-.4585,3.1263,1.6714;.0365,.7836,1.3307;-1.2578,.1067,.8406;1.3177,.1334,.8065;-.0878,2.2689,.8946;-.0214,3.7897,-.9782;-1.5314,-.0134,-.5274;1.3449,-1.1807,.3426;-2.1896,-.3748,1.7594;2.518,.8485,.8796;-2.7104,-.6029,-.9719;2.5418,-1.7731,-.0629;-3.3771,-.9691,1.3305;3.72,.2773,.4769;.9236,3.8576,-2.1601;-1.4888,3.914,-1.3479;-3.6239,-1.0743,-.0325;3.715,-1.0327,.0033;.2512,4.5264,-.2211;-.8196,.3493,-1.2574;.435,-1.765,.2919;-1.9927,-.2972,2.8204;2.5261,1.8657,1.2561;-.3289,1.5442,3.091;-2.9069,-.6913,-2.0329;2.5463,-2.7947,-.4214;-4.0898,-1.3406,2.056;4.6394,.8462,.5319;.6838,3.0816,-2.8924;.83,4.8326,-2.6453;1.9595,3.7294,-1.8372;-2.127,3.8047,-.4686;-1.7651,3.1543,-2.084;-1.6706,4.9006,-1.7827; 0.2346035 0.0828605 0.0697119 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= 632 RedAO= T EigKep= 1.28D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.79D-07 NBFU= 628 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= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73168326892 -6031.73168327 1 6.021778336922e+03 -1.948226794340e+04 4.869394626928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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 4.9185 252.08 0.0802 0.000 104 108 0.11412 105 107 -0.15436 106 107 0.63454 -6031.55093318 2 Singlet-A 4.9724 249.35 0.0213 0.000 103 107 -0.18213 104 107 -0.26257 105 110 0.15677 106 108 0.40479 106 109 0.39004 3 Singlet-A 5.0817 243.98 0.1227 0.000 103 107 -0.17138 103 108 0.15579 104 107 -0.10104 104 108 -0.15430 104 109 0.18141 105 107 0.25338 105 108 0.24486 105 109 0.27498 106 107 0.22270 106 108 -0.21007 106 110 0.23636 4 Singlet-A 5.1856 239.09 0.0959 0.000 105 107 0.39132 105 108 -0.10447 105 109 -0.19990 105 111 0.16799 105 112 0.19439 106 108 -0.15358 106 109 0.23393 106 111 -0.23704 106 112 -0.23574 5 Singlet-A 5.2232 237.37 0.0010 0.000 105 110 0.13970 105 111 0.29692 105 112 -0.26416 106 110 0.15809 106 111 0.37619 106 112 -0.34912 6 Singlet-A 5.2708 235.23 0.0561 0.000 105 107 0.27292 105 108 0.18022 105 109 -0.15267 106 108 0.41404 106 109 -0.37798 106 112 -0.11314 7 Singlet-A 5.2813 234.76 0.0320 0.000 105 107 0.37835 105 108 -0.11256 105 111 -0.24505 105 112 -0.22491 106 110 -0.15676 106 111 0.30633 106 112 0.25964 8 Singlet-A 5.4485 227.56 0.1478 0.000 104 107 0.12790 105 108 0.55142 105 109 -0.27847 106 108 -0.11803 106 109 0.10910 106 110 -0.12848 9 Singlet-A 5.5354 223.98 0.0256 0.000 103 107 -0.11377 104 107 0.25033 104 108 -0.11169 105 108 -0.13134 105 109 -0.30912 105 110 -0.22081 106 108 0.12755 106 109 0.18830 106 110 0.38018 106 112 0.13822 10 Singlet-A 5.5574 223.10 0.1277 0.000 104 107 0.38211 105 109 0.33364 105 110 -0.25802 106 108 0.16484 106 109 0.16064 106 110 -0.26626 106 112 -0.11159 PT16999.900S 2024-08-22T05:51:46.000 -482.83397 -482.83384 -62.48681 -62.48669 -56.30711 -56.30698 -56.30333 -56.30320 -56.30320 -56.30307 -19.18169 -19.13864 -19.13449 -10.32207 -10.26936 -10.23907 -10.23895 -10.23875 -10.19982 -10.19959 -10.19197 -10.19170 -10.19149 -10.19126 -10.18957 -10.18863 -10.18857 -10.18764 -10.16202 -10.16154 -8.69646 -8.69634 -6.52768 -6.52756 -6.51508 -6.51495 -6.51476 -6.51463 -2.63864 -2.63852 -2.63505 -2.63493 -2.63483 -2.63471 -2.62481 -2.62480 -2.62468 -2.62468 -1.12917 -1.05557 -1.03360 -0.88887 -0.88333 -0.83186 -0.81198 -0.80580 -0.77093 -0.76638 -0.76508 -0.73570 -0.69846 -0.69582 -0.64338 -0.63061 -0.62513 -0.60772 -0.58925 -0.56510 -0.56102 -0.53552 -0.52555 -0.49636 -0.48659 -0.47776 -0.47566 -0.46748 -0.46455 -0.45621 -0.44091 -0.43916 -0.43756 -0.43012 -0.41873 -0.40624 -0.39853 -0.39538 -0.39364 -0.38824 -0.37660 -0.37049 -0.36636 -0.36334 -0.35916 -0.35638 -0.34340 -0.32694 -0.32539 -0.31907 -0.30954 -0.29846 -0.29717 -0.29620 -0.27500 -0.26959 -0.25482 -0.24802 -0.04269 -0.03658 -0.03356 -0.02118 -0.01996 -0.01912 -0.00265 -0.00128 0.00573 0.01361 0.01820 0.02693 0.03142 0.03387 0.03481 0.04341 0.04448 0.04867 0.05230 0.05299 0.05542 0.05814 0.06468 0.06924 0.07374 0.07801 0.08059 0.08205 0.08357 0.08625 0.09126 0.09466 0.10065 0.10209 0.10646 0.10942 0.11070 0.11464 0.11998 0.12143 0.12268 0.12610 0.13089 0.13305 0.13995 0.14141 0.14345 0.14629 0.14953 0.15313 0.15565 0.15913 0.16099 0.16487 0.16619 0.16910 0.17329 0.17621 0.18047 0.18302 0.18684 0.19241 0.19317 0.20014 0.20133 0.20409 0.20563 0.20774 0.21155 0.21499 0.21665 0.21929 0.22449 0.22773 0.23071 0.23145 0.23535 0.23719 0.24007 0.24259 0.24474 0.24626 0.24729 0.25404 0.25428 0.25526 0.25675 0.26268 0.26661 0.26731 0.27107 0.27433 0.27908 0.28256 0.28751 0.29090 0.29416 0.29949 0.30349 0.30616 0.31113 0.31346 0.31795 0.32154 0.32837 0.33144 0.34286 0.34493 0.34928 0.35259 0.35898 0.36088 0.36542 0.37360 0.37928 0.38600 0.39444 0.39712 0.40809 0.41378 0.41688 0.42031 0.42641 0.42928 0.43226 0.43997 0.44059 0.44998 0.45352 0.45997 0.47489 0.48718 0.49175 0.49897 0.50304 0.50623 0.50977 0.51341 0.51731 0.53017 0.53783 0.53895 0.54711 0.55241 0.55700 0.56322 0.56735 0.57516 0.58239 0.58890 0.59443 0.59634 0.59863 0.60115 0.60472 0.61552 0.62042 0.62635 0.62836 0.63262 0.63986 0.64391 0.64881 0.64987 0.65426 0.65987 0.66839 0.67352 0.67683 0.68190 0.69199 0.69527 0.69919 0.70419 0.70936 0.71083 0.71359 0.71840 0.72148 0.72951 0.73309 0.73681 0.74208 0.74228 0.75035 0.75171 0.75628 0.76028 0.76235 0.76893 0.77549 0.78410 0.78672 0.79741 0.79926 0.80715 0.81487 0.82323 0.83597 0.84032 0.84799 0.85914 0.86316 0.87196 0.87675 0.88225 0.89220 0.89379 0.90092 0.90730 0.92367 0.93213 0.94789 0.95004 0.96412 0.96691 0.97969 0.98201 0.99605 1.00248 1.00731 1.01509 1.04083 1.04672 1.05582 1.06071 1.06432 1.07890 1.08432 1.08987 1.10219 1.10912 1.11592 1.12651 1.13530 1.14152 1.14445 1.17186 1.18487 1.18801 1.21703 1.22308 1.23602 1.24334 1.24683 1.26641 1.27507 1.27739 1.29931 1.30642 1.31783 1.32587 1.34824 1.35064 1.36544 1.40513 1.43368 1.44711 1.45754 1.46098 1.46775 1.47084 1.48589 1.49835 1.49984 1.51009 1.51531 1.51927 1.53268 1.53962 1.54468 1.54942 1.55957 1.56433 1.57338 1.57487 1.58420 1.59608 1.60354 1.60830 1.61361 1.61790 1.62504 1.62741 1.64133 1.65070 1.66380 1.66502 1.68321 1.69016 1.69416 1.69737 1.69876 1.72598 1.76038 1.76666 1.77453 1.77938 1.78464 1.79203 1.79642 1.80426 1.81710 1.82565 1.83427 1.85532 1.86275 1.88448 1.88861 1.89524 1.91030 1.91679 1.92534 1.93113 1.93624 1.94794 1.94910 1.96087 1.97211 1.97791 1.98415 1.98789 1.99006 1.99430 1.99765 2.00331 2.01090 2.02614 2.03569 2.05369 2.06415 2.07819 2.08203 2.08700 2.10227 2.11187 2.11536 2.11866 2.13863 2.14571 2.15817 2.16571 2.18327 2.20340 2.20523 2.24756 2.27087 2.28064 2.28259 2.29892 2.31639 2.33188 2.33648 2.34936 2.37304 2.37447 2.38570 2.39105 2.42004 2.42923 2.43438 2.44289 2.45162 2.48805 2.50904 2.52856 2.53222 2.54245 2.57571 2.59856 2.60844 2.62270 2.63084 2.65256 2.65838 2.67651 2.68426 2.68507 2.69400 2.71656 2.71920 2.72209 2.72626 2.73327 2.73819 2.74114 2.74787 2.75338 2.75931 2.77425 2.78541 2.78828 2.81751 2.81988 2.82702 2.82981 2.84980 2.85260 2.86785 2.87594 2.88461 2.90414 2.92066 2.92422 2.93612 2.94100 2.94665 2.95284 2.96739 2.97227 2.99056 3.02339 3.03010 3.05045 3.07403 3.09661 3.10807 3.11271 3.13767 3.16632 3.19207 3.19349 3.20863 3.21669 3.23791 3.24854 3.27705 3.33866 3.36315 3.37764 3.39944 3.42103 3.43000 3.45785 3.48940 3.51213 3.53563 3.59825 3.61365 3.62829 3.66884 3.69316 3.73303 3.78240 3.79211 3.80318 3.84581 3.85649 3.86737 3.91379 3.98482 4.00202 4.00888 4.11155 4.13287 4.13579 4.14332 4.14415 4.14749 4.16202 4.17069 4.19201 4.19520 4.21836 4.21977 4.22311 4.23527 4.32818 4.37726 4.38176 4.43945 4.57250 4.57457 4.84417 4.85039 5.13140 5.15380 5.18434 5.24272 5.38831 5.47032 5.61086 5.74072 5.90318 6.75515 6.76504 7.56015 7.56175 7.67431 7.67695 7.73471 7.74771 23.53141 23.59369 23.79275 23.81726 23.89086 23.92785 23.93793 23.96286 23.96923 23.98592 23.99355 24.05002 24.06830 24.09600 24.09870 24.17567 24.18212 48.01166 48.02007 49.93262 49.98375 50.03303 289.75793 289.75959 289.87355 289.87612 289.95749 289.96993 1020.820861020 .83151 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 Br Br O O O C C 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 -0.141342 -0.144050 0.171285 -0.207296 -0.304454 0.155988 0.471432 0.428249 -0.294414 0.013828 -0.173399 -0.453617 -0.264449 -0.238873 -0.594363 -0.251800 -0.538409 -0.481135 -0.552521 -0.444399 0.554716 0.421772 0.190189 0.175939 0.186597 0.160959 0.173441 0.271020 0.174104 0.172613 0.175118 0.173362 0.167466 0.171257 0.165804 0.172980 0.165723 0.170681 -0.00000 -0.4193 3.2617 -2.8579 4.3569 -172.0272 -146.0882 -155.0745 5.2990 -2.5637 -9.5044 -14.2972 11.6417 2.6555 5.2990 -2.5637 -9.5044 15.7933 -38.9688 -41.8762 20.6142 16.1546 10.8911 -30.3839 -23.4167 -55.5048 14.4263 -10052.6198 -3666.8209 -1400.8416 112.4865 -25.6815 2.0407 -113.3047 -48.2199 71.2015 -2280.6655 -1823.9346 -877.8206 34.8123 15.1458 23.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Bromopropylate CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7316833 RMSD=3.345e-09 PG=C01 [X(C17H16Br2O3)] 0 5.2810854202 -1.8313973899 0.0940257625 0 -5.3349373293 -1.7080659345 0.6571575192 0 -0.13538867 2.5460469482 0.5821003459 0 -0.2685294752 1.1679668989 -2.6961422566 0 0.4103682224 3.412819546 -1.428739634 0 -0.0904961845 1.0507917723 -1.2893970366 0 1.2223851528 0.3219796071 -0.9445737267 0 -1.3463722808 0.359568232 -0.7566811677 0 0.0756961533 2.485541507 -0.7187453475 0 0.1350950599 3.8159123718 1.2939923986 0 1.5734274773 0.0669169746 0.3867554565 0 -1.3614333603 -0.9935385735 -0.422241068 0 2.0938177374 -0.0724377099 -1.9590519144 0 -2.5407673386 1.0850509216 -0.6890903057 0 2.7694804704 -0.569799904 0.7016390329 0 -2.5394639748 -1.6161298162 -0.0067642683 0 3.2974088637 -0.7124123473 -1.6606100705 0 -3.7237527194 0.4838559661 -0.2739984054 0 -0.7390265108 3.7730410219 2.5304304937 0 1.6227387222 3.8953179308 1.5872127932 0 3.6215807676 -0.9520570177 -0.3312391789 0 -3.7060904421 -0.8662744819 0.0685534328 0 -0.1726277322 4.624809877 0.6296296644 0 0.9092587783 0.3603300358 1.1892210514 0 -0.4568273866 -1.585037509 -0.4823647404 0 1.8367043232 0.1098783389 -2.9940287363 0 -2.5591568403 2.1342249411 -0.9635777333 0 0.1808987063 1.9781391846 -2.9856832942 0 3.0261217123 -0.7627533711 1.7356295913 0 -2.5347834568 -2.6678599399 0.2500340886 0 3.9626672596 -1.015051257 -2.4594779829 0 -4.6383467869 1.0605261108 -0.2191789893 0 -0.4660157933 2.9276793825 3.1682491386 0 -0.6065076324 4.6953070672 3.1019408204 0 -1.7932496868 3.682868389 2.2579478657 0 2.2076659802 3.8690202773 0.6654615067 0 1.9326131423 3.0656132724 2.2282458288 0 1.8405870362 4.8335403908 2.1046338797 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2811,-1.8314,.094;-5.3349,-1.7081,.6572;-.1354,2.546,.5821;-.2685,1.168,-2.6961;.4104,3.4128,-1.4287;-.0905,1.0508,-1.2894;1.2224,.322,-.9446;-1.3464,.3596,-.7567;.0757,2.4855,-.7187;.1351,3.8159,1.294;1.5734,.0669,.3868;-1.3614,-.9935,-.4222;2.0938,-.0724,-1.9591;-2.5408,1.0851,-.6891;2.7695,-.5698,.7016;-2.5395,-1.6161,-.0068;3.2974,-.7124,-1.6606;-3.7238,.4839,-.274;-.739,3.773,2.5304;1.6227,3.8953,1.5872;3.6216,-.9521,-.3312;-3.7061,-.8663,.0686;-.1726,4.6248,.6296;.9093,.3603,1.1892;-.4568,-1.585,-.4824;1.8367,.1099,-2.994;-2.5592,2.1342,-.9636;.1809,1.9781,-2.9857;3.0261,-.7628,1.7356;-2.5348,-2.6679,.25;3.9627,-1.0151,-2.4595;-4.6383,1.0605,-.2192;-.466,2.9277,3.1682;-.6065,4.6953,3.1019;-1.7933,3.6829,2.2579;2.2077,3.869,.6655;1.9326,3.0656,2.2282;1.8406,4.8335,2.1046; 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 Bromopropylate CONF2 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1190 A 1054 A 1054 1568 1190 106 106 2559.4137134258 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456297931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.631663 0.000000 6.981291 6.718513 0.000000 6.897786 6.721955 3.558610 0.000000 7.317412 7.973893 2.256684 2.665816 0.000000 6.250981 6.237350 2.395894 1.422799 2.418565 0.000000 4.710496 7.048766 3.020059 2.450819 3.232194 1.540691 0.000000 7.031872 4.709852 2.835402 2.361517 3.586104 1.529314 2.575894 0.000000 6.811214 6.982436 1.319249 2.400957 1.214883 1.552987 2.459043 2.558023 0.000000 7.733902 7.800074 1.480713 4.805799 2.766140 3.790869 4.289632 4.283261 2.413406 0.000000 4.175646 7.137870 3.017333 3.756245 3.980426 2.558542 1.400259 3.149337 3.052061 4.116655 0.000000 6.715028 4.179041 3.878215 3.322224 4.854721 2.558618 2.946105 1.393906 3.775878 5.321266 3.223732 0.000000 4.179443 8.044018 4.275895 2.768138 3.906693 2.545842 1.394319 3.669773 3.486321 5.434902 2.406873 3.892168 0.000000 8.384529 4.173880 3.088087 3.032853 3.830769 2.522969 3.848229 1.399097 2.967850 4.307025 4.372715 2.404698 4.942870 0.000000 2.875584 8.184083 4.261579 4.877936 5.095604 3.843177 2.428743 4.464378 4.313824 5.150276 1.391080 4.301989 2.789833 5.733358 0.000000 7.824161 2.874703 4.842526 4.487883 6.001155 3.841232 4.334428 2.426773 4.916268 6.192925 4.461320 1.395707 5.259440 2.786027 5.457246 0.000000 2.875039 8.993374 5.237500 4.162219 5.040467 3.837263 2.426602 4.850869 4.636103 6.263835 2.787682 4.828809 1.395445 6.185388 2.424720 6.133596 0.000000 9.304996 2.875324 4.226333 4.274735 5.196461 3.814840 4.994012 2.429067 4.317448 5.334032 5.354489 2.790201 6.082187 1.390392 6.650123 2.425674 7.256064 0.000000 8.578318 7.394192 2.380312 5.858741 4.138345 4.735221 5.275663 4.777632 3.588673 1.514829 4.866019 5.641448 6.555011 4.564743 5.874893 6.222708 7.346899 5.252823 0.000000 6.957613 8.981769 2.433474 5.418715 3.286125 4.393334 4.397610 5.177933 3.114202 1.518344 4.012503 6.069935 5.342377 5.514883 4.694309 7.088071 5.880821 6.609626 2.546085 0.000000 1.925629 9.042549 5.213995 5.021974 5.528882 4.325388 2.784868 5.155766 4.953841 6.126214 2.397656 4.984018 2.399493 6.500185 1.392492 6.205219 1.389152 7.484587 7.037798 5.583267 0.000000 9.038885 1.925671 4.965640 4.857829 6.123542 4.311809 5.169937 2.784236 5.114335 6.178938 5.370792 2.398852 6.195183 2.395761 6.513195 1.388875 7.215447 1.393020 6.032210 7.305854 7.339071 0.000000 8.468322 8.170405 2.079640 4.797887 2.458798 4.057464 4.789418 4.635927 2.540915 1.091048 4.886930 5.838281 5.822558 4.458363 5.970357 6.704941 6.765522 5.529424 2.158555 2.161588 6.813276 6.553791 0.000000 5.011586 6.599344 2.497447 4.139506 4.052197 2.760398 2.156988 2.978994 2.975178 3.542789 1.082203 3.096096 3.391473 3.994490 2.136189 4.150959 3.869829 4.860151 4.020234 3.628166 3.375033 4.905293 4.435021 0.000000 5.772050 5.010948 4.278115 3.537697 5.160061 2.780844 2.582655 2.155929 4.112064 5.716299 2.757945 1.082496 3.312756 3.393363 3.583523 2.136478 4.030388 3.872536 6.153501 6.216272 4.130002 3.373106 6.315022 2.906002 0.000000 5.016811 8.250365 4.755288 2.374931 3.923517 2.739560 2.150033 3.898724 3.731198 5.917541 3.391292 4.249671 1.081907 5.042416 3.871691 5.572585 2.141921 6.201379 7.111456 5.946689 3.376972 6.407406 6.128044 4.292139 3.800195 0.000000 8.849525 5.009485 2.904027 3.030249 3.266383 2.715561 4.193406 2.159412 2.669423 3.896625 4.814085 3.392712 5.245045 1.084642 6.203150 3.870535 6.548936 2.134367 4.266929 5.205404 6.937327 3.373981 3.799585 4.450972 4.299333 5.248267 0.000000 7.071710 7.568543 3.626519 0.970669 2.129563 1.952182 2.827311 3.149727 2.325410 4.657803 4.118889 4.216740 2.986318 3.671432 5.175818 5.403064 4.325219 4.983214 5.873282 5.163899 5.241223 5.703309 4.494478 4.536258 4.401082 2.496430 3.408985 0.000000 2.986926 8.483161 4.719527 5.850043 5.855835 4.706702 3.407873 5.156542 5.027961 5.432979 2.148985 4.894927 3.872518 6.346960 1.082697 5.894059 3.407429 7.152164 5.948233 4.867149 2.159248 6.936320 6.362474 2.457842 4.210295 4.954379 6.846425 6.156182 0.000000 7.862049 2.987945 5.749103 5.341295 6.961815 4.708796 4.947984 3.404573 5.857532 7.089246 4.937114 2.152221 5.748063 3.868634 5.721977 1.082637 6.441180 3.409043 7.064712 7.883422 6.417373 2.156526 7.675083 4.681179 2.454957 6.111438 4.953127 6.279339 6.063010 0.000000 2.987479 9.830521 6.223077 4.767033 5.769514 4.697332 3.404663 5.742386 5.512971 7.216444 3.870422 5.700600 2.152102 7.059700 3.408021 6.975300 1.082751 8.130443 8.362472 6.779579 2.156318 8.076071 7.645344 4.952573 4.875017 2.463926 7.395258 4.851583 4.305775 7.231189 0.000000 10.337140 2.986353 4.808893 5.024161 5.699635 4.672088 5.951456 3.408423 4.949994 5.715557 6.319854 3.872800 7.045055 2.149711 7.640797 3.408066 8.258163 1.082606 5.488423 7.106355 8.502320 2.159734 5.776438 5.766263 4.955137 7.108432 2.455604 5.632112 8.117247 4.306507 9.127125 0.000000 8.070244 7.176497 2.634981 6.125902 4.704861 4.851220 5.153220 4.772347 3.949388 2.159428 4.481071 5.391599 6.468591 4.751730 5.365162 5.918285 7.122606 5.332372 1.093610 2.792650 6.633794 5.873694 3.067722 3.521252 5.804453 7.156549 4.699234 6.260272 5.278894 6.641223 8.174942 5.689400 0.000000 9.290273 8.326956 3.345275 6.795155 4.817248 5.729974 6.232585 5.851068 4.466107 2.142892 5.791921 6.734444 7.459008 5.580970 6.699261 7.296205 8.195480 6.233017 1.093051 2.811392 7.845775 7.052662 2.511084 4.974743 7.232730 8.009762 5.186562 6.712837 6.697255 8.128213 9.187760 6.363741 1.774441 0.000000 9.226912 6.645920 2.617123 5.761294 4.303548 4.734010 5.535862 4.509103 3.713119 2.159959 5.283084 5.407278 6.855268 3.999059 6.428514 5.810778 7.783855 4.513455 1.092595 3.487692 7.583325 5.398806 2.482960 4.414181 6.086557 7.316152 3.655563 5.856537 6.577439 6.701742 8.800860 4.594281 1.777782 1.773616 0.000000 6.501324 9.380556 2.692046 4.972687 2.797155 4.128612 4.018021 5.193258 2.894018 2.166431 3.864702 6.129115 4.736678 5.668590 4.474379 7.285191 5.252397 6.893740 3.488598 1.091997 5.122046 7.599463 2.497659 3.777710 6.177684 5.259337 5.327840 4.584111 4.823739 8.086669 6.058006 7.452390 3.781355 3.812972 4.310219 0.000000 6.304592 8.835928 2.693766 5.718014 3.976346 4.530595 4.254261 5.194633 3.531201 2.160289 3.537270 5.861104 5.235152 5.696017 4.030770 6.849340 5.591006 6.702326 2.780185 1.093323 5.054231 7.205483 3.068991 3.073334 5.889430 6.001476 5.588490 5.606796 4.011835 7.532839 6.538172 7.292995 2.579933 3.141079 3.776763 1.778598 0.000000 7.765370 9.817125 3.384555 6.397832 4.068010 5.436701 5.480330 6.193566 4.074237 2.145090 5.073774 7.112867 6.375444 6.407210 5.659269 8.077196 6.859809 7.452484 2.821412 1.093364 6.525224 8.209698 2.504444 4.659932 7.291695 6.950493 6.004829 6.067884 5.732378 8.880001 7.716240 7.849352 3.175531 2.646130 3.814750 1.770950 1.774631 0.000000 C17H16Br2O3 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 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2604,-1.8893,-.6373;5.3709,-1.8315,-.5696;.1997,2.4535,-.3796;.1323,.7611,2.7501;-.4585,3.1263,1.6714;.0365,.7836,1.3307;-1.2578,.1067,.8406;1.3177,.1334,.8065;-.0878,2.2689,.8946;-.0214,3.7897,-.9782;-1.5314,-.0134,-.5274;1.3449,-1.1807,.3426;-2.1896,-.3748,1.7594;2.518,.8485,.8796;-2.7104,-.6029,-.9719;2.5418,-1.7731,-.0629;-3.3771,-.9691,1.3305;3.72,.2773,.4769;.9236,3.8576,-2.1601;-1.4888,3.914,-1.3479;-3.6239,-1.0743,-.0325;3.715,-1.0327,.0033;.2512,4.5264,-.2211;-.8196,.3493,-1.2574;.435,-1.765,.2919;-1.9927,-.2972,2.8204;2.5261,1.8657,1.2561;-.3289,1.5442,3.091;-2.9069,-.6913,-2.0329;2.5463,-2.7947,-.4214;-4.0898,-1.3406,2.056;4.6394,.8462,.5319;.6838,3.0816,-2.8924;.83,4.8326,-2.6453;1.9595,3.7294,-1.8372;-2.127,3.8047,-.4686;-1.7651,3.1543,-2.084;-1.6706,4.9006,-1.7827; 0.2346035 0.0828605 0.0697119 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= 1054 RedAO= T EigKep= 1.67D-06 NBF= 1054 NBsUse= 1047 1.00D-06 EigRej= 9.81D-07 NBFU= 1047 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= 1151 1151 1151 1151 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73644184509 -6031.79717513429 -0.060733289200 -6031.79714586825 0.000029266039 -6031.79746112889 -0.000315260631 -6031.79750373123 -0.000042602349 -6031.79750760669 -0.000003875457 -6031.79750802552 -0.000000418833 -6031.79750805370 -0.000000028180 -6031.79750805495 -0.000000001250 -6031.79750805488 0.000000000078 -6031.79750805530 -0.000000000429 -6031.79750806 11 6.021557983011e+03 -1.948245426320e+04 4.869735475856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321768364 LenY= 11320351074 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. 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0.89341 0.91157 0.91289 0.92121 0.92524 0.92810 0.93691 0.94378 0.94456 0.95583 0.95934 0.96425 0.96936 0.97271 0.97566 0.98040 0.99454 0.99965 1.00292 1.00575 1.01175 1.01440 1.02108 1.02847 1.03350 1.03703 1.04512 1.04610 1.05430 1.05577 1.05905 1.06697 1.07477 1.08020 1.08425 1.08856 1.09471 1.10065 1.10301 1.10458 1.11316 1.12095 1.12360 1.12727 1.13037 1.13255 1.13941 1.14553 1.15619 1.15851 1.16659 1.16895 1.17189 1.17369 1.17733 1.18287 1.18554 1.19317 1.19794 1.20599 1.21096 1.21235 1.21717 1.22186 1.22772 1.23033 1.23675 1.24047 1.24378 1.25073 1.25316 1.25525 1.26063 1.26504 1.27003 1.27691 1.28148 1.28270 1.29160 1.29419 1.29697 1.30311 1.31101 1.31902 1.32141 1.32233 1.32523 1.33303 1.33630 1.33843 1.34420 1.34870 1.35252 1.35751 1.36602 1.36860 1.37608 1.38202 1.38356 1.38435 1.39784 1.40230 1.40455 1.40570 1.41124 1.42490 1.42516 1.43091 1.43357 1.43959 1.44712 1.45395 1.46050 1.46829 1.47288 1.47745 1.48573 1.48807 1.49572 1.49995 1.50106 1.50640 1.51453 1.51929 1.52247 1.52620 1.53030 1.53648 1.54218 1.54637 1.55126 1.56241 1.56400 1.58323 1.58536 1.59182 1.60170 1.60567 1.61866 1.62021 1.62487 1.62708 1.63171 1.63946 1.64392 1.65196 1.65371 1.65905 1.66243 1.66441 1.67036 1.67826 1.68263 1.69518 1.69781 1.70825 1.71340 1.72136 1.72423 1.73010 1.73729 1.74516 1.74987 1.75518 1.75734 1.76533 1.77391 1.77761 1.78682 1.79621 1.79955 1.80402 1.81926 1.83222 1.84748 1.84958 1.86501 1.86780 1.87751 1.89276 1.90375 1.91508 1.92981 1.93275 1.94730 1.95571 1.96244 1.96843 1.97439 1.98974 2.00051 2.00681 2.01131 2.01282 2.02029 2.02996 2.03318 2.04844 2.05245 2.05607 2.06639 2.06957 2.08625 2.10146 2.10840 2.11334 2.12716 2.13189 2.15114 2.15402 2.16082 2.16775 2.17518 2.18732 2.18932 2.20404 2.21414 2.22144 2.22991 2.25575 2.26289 2.27128 2.27820 2.28627 2.29624 2.30089 2.31825 2.32889 2.34088 2.34330 2.36443 2.36869 2.38705 2.40251 2.40977 2.41493 2.42639 2.44344 2.45066 2.46001 2.47046 2.48341 2.51291 2.51480 2.52254 2.55338 2.55745 2.57801 2.58698 2.60391 2.60820 2.63010 2.64879 2.66195 2.67446 2.68983 2.69432 2.71350 2.72879 2.76492 2.76791 2.77968 2.78304 2.78794 2.79566 2.81058 2.81364 2.82013 2.82657 2.83175 2.84346 2.85014 2.85614 2.85723 2.86351 2.86997 2.88177 2.88595 2.89468 2.90427 2.90837 2.91468 2.91669 2.92973 2.94231 2.94337 2.94984 2.95864 2.96849 2.97929 2.98224 2.99039 3.00222 3.01196 3.02493 3.04478 3.04813 3.05684 3.06532 3.07186 3.08929 3.09300 3.09769 3.09966 3.10658 3.12909 3.13816 3.14435 3.15441 3.16003 3.16424 3.17948 3.19221 3.20205 3.21049 3.21550 3.22332 3.22530 3.23292 3.23759 3.24406 3.25235 3.25727 3.26466 3.26929 3.27735 3.27866 3.28597 3.29621 3.29967 3.30628 3.32024 3.32402 3.33091 3.33324 3.35347 3.35658 3.36985 3.37898 3.38530 3.40202 3.40713 3.41147 3.41353 3.42220 3.42778 3.43147 3.43690 3.44912 3.45234 3.45515 3.45786 3.46441 3.47775 3.48848 3.49462 3.49869 3.50184 3.51027 3.51287 3.51775 3.53247 3.54099 3.55136 3.55843 3.56632 3.56978 3.57826 3.58641 3.59828 3.60440 3.62017 3.63025 3.63652 3.65233 3.65801 3.66223 3.67031 3.67380 3.68826 3.69702 3.70598 3.70871 3.72898 3.73495 3.74671 3.75682 3.77563 3.79345 3.81107 3.82289 3.82486 3.82889 3.83380 3.83949 3.85237 3.86193 3.87560 3.88139 3.89100 3.91032 3.91969 3.93174 3.93764 3.94619 3.95593 3.96087 3.98926 4.00059 4.01801 4.02673 4.04119 4.04768 4.05395 4.08081 4.10824 4.11767 4.12805 4.14143 4.15283 4.17569 4.19538 4.20360 4.21134 4.22479 4.23893 4.25352 4.26527 4.26852 4.27949 4.29471 4.30269 4.30936 4.31641 4.32015 4.32962 4.33532 4.34535 4.35159 4.36000 4.36131 4.36401 4.36932 4.39129 4.39184 4.39787 4.41889 4.42330 4.42618 4.43575 4.43969 4.44072 4.45468 4.46344 4.48184 4.49655 4.50503 4.51278 4.52550 4.54196 4.54645 4.55102 4.56635 4.56992 4.57547 4.57935 4.58748 4.59583 4.61717 4.63640 4.64530 4.66687 4.67156 4.68721 4.71625 4.73159 4.73428 4.74872 4.77156 4.78494 4.79406 4.84279 4.85882 4.87183 4.88536 4.90116 4.93554 4.94498 4.98103 4.98690 5.02032 5.05465 5.07325 5.16964 5.21566 5.23306 5.25809 5.27469 5.30456 5.31211 5.35425 5.39566 5.42022 5.45198 5.47133 5.48121 5.49721 5.50559 5.53798 5.56199 5.59004 5.59185 5.61390 5.65637 5.66833 5.70852 5.72107 5.74055 5.77246 5.78338 5.79345 5.81245 5.81674 5.81917 5.84582 5.86165 5.86411 5.89825 5.94619 5.95957 5.98686 6.00475 6.02897 6.06182 6.09746 6.13867 6.16435 6.19089 6.35134 6.36074 6.52503 6.58119 6.59697 6.60631 6.92299 6.95331 6.96144 7.09291 7.09512 7.11162 7.11711 7.14106 7.14998 7.16401 7.17231 7.18432 7.20385 7.21625 7.21976 7.23144 7.25637 7.26532 7.28497 7.29044 7.29735 7.30443 7.30744 7.31802 7.32104 7.33471 7.39272 7.41144 7.41240 7.41809 7.42493 7.44038 7.44795 7.45372 7.46977 7.47770 7.48786 7.49938 7.50731 7.52920 7.53766 7.56811 7.59959 7.60531 7.60672 7.62872 7.63514 7.64458 7.66100 7.69489 7.71161 7.74212 7.77632 7.78229 7.79949 7.81481 7.82570 7.85786 7.86170 7.86513 7.86776 7.88391 7.89459 7.90230 7.94244 7.95217 7.95658 7.97119 7.97799 8.00254 8.02474 8.05463 8.05938 8.10096 8.13754 8.14091 8.17523 8.18779 8.26773 8.28978 8.29922 8.30768 8.35892 8.37102 8.38609 8.43459 8.43852 8.45913 8.48297 8.51410 8.56397 8.70046 8.70434 8.70645 8.76637 8.76851 8.78194 8.78445 8.87993 8.93969 8.94155 8.96519 9.03386 9.03666 9.37459 9.38615 14.41257 14.46455 14.47064 14.48986 14.51137 14.56474 14.57341 14.64118 14.68921 14.78450 14.87737 14.95492 15.09518 15.15664 15.24992 24.00004 24.01474 24.24340 24.42969 24.45502 24.55918 24.95500 24.95849 24.96251 24.96565 25.12829 25.36590 25.37238 25.40307 25.40627 25.78983 25.79310 48.19689 48.20213 50.27917 50.33265 50.52761 289.80639 289.80725 290.00334 290.01051 290.36492 290.365561021 .04952 1021.05602 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 Br Br O O O C C 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 -0.155151 -0.156480 -0.284191 -0.835367 -0.806286 0.438407 0.701330 0.856046 0.679728 0.228642 -0.178470 -0.327634 -0.302151 -0.235652 -0.310772 -0.412702 -0.387696 -0.322205 -0.438366 -0.548428 -0.038130 0.035828 0.161738 0.186135 0.179923 0.166147 0.164043 0.299811 0.158143 0.155843 0.157909 0.157885 0.169656 0.165071 0.154080 0.173915 0.181031 0.168368 -0.00000 -0.3420 3.1868 -2.7766 4.2405 -172.4336 -146.2500 -154.6439 5.1772 -2.4105 -9.6576 -14.6578 11.5258 3.1319 5.1772 -2.4105 -9.6576 15.3532 -40.1441 -40.9002 20.3399 18.8443 12.5405 -28.9220 -23.6946 -54.4255 13.9259 -10092.3182 -3669.3866 -1397.9541 107.7399 -24.2467 3.6102 -109.7073 -46.0504 71.2396 -2285.9637 -1822.3485 -877.2605 29.3429 14.8789 21.9476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Bromopropylate CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7975081 RMSD=8.197e-09 Dipole=0.2117519,1.1399835,1.1995847 Quadrupole=-11.135459,7.1496398,3.9858192,-3.0981744,-1.2393256,7.8583146 PG=C01 [X(C17H16Br2O3)] 0 5.2810854202 -1.8313973899 0.0940257625 0 -5.3349373293 -1.7080659345 0.6571575192 0 -0.13538867 2.5460469482 0.5821003459 0 -0.2685294752 1.1679668989 -2.6961422566 0 0.4103682224 3.412819546 -1.428739634 0 -0.0904961845 1.0507917723 -1.2893970366 0 1.2223851528 0.3219796071 -0.9445737267 0 -1.3463722808 0.359568232 -0.7566811677 0 0.0756961533 2.485541507 -0.7187453475 0 0.1350950599 3.8159123718 1.2939923986 0 1.5734274773 0.0669169746 0.3867554565 0 -1.3614333603 -0.9935385735 -0.422241068 0 2.0938177374 -0.0724377099 -1.9590519144 0 -2.5407673386 1.0850509216 -0.6890903057 0 2.7694804704 -0.569799904 0.7016390329 0 -2.5394639748 -1.6161298162 -0.0067642683 0 3.2974088637 -0.7124123473 -1.6606100705 0 -3.7237527194 0.4838559661 -0.2739984054 0 -0.7390265108 3.7730410219 2.5304304937 0 1.6227387222 3.8953179308 1.5872127932 0 3.6215807676 -0.9520570177 -0.3312391789 0 -3.7060904421 -0.8662744819 0.0685534328 0 -0.1726277322 4.624809877 0.6296296644 0 0.9092587783 0.3603300358 1.1892210514 0 -0.4568273866 -1.585037509 -0.4823647404 0 1.8367043232 0.1098783389 -2.9940287363 0 -2.5591568403 2.1342249411 -0.9635777333 0 0.1808987063 1.9781391846 -2.9856832942 0 3.0261217123 -0.7627533711 1.7356295913 0 -2.5347834568 -2.6678599399 0.2500340886 0 3.9626672596 -1.015051257 -2.4594779829 0 -4.6383467869 1.0605261108 -0.2191789893 0 -0.4660157933 2.9276793825 3.1682491386 0 -0.6065076324 4.6953070672 3.1019408204 0 -1.7932496868 3.682868389 2.2579478657 0 2.2076659802 3.8690202773 0.6654615067 0 1.9326131423 3.0656132724 2.2282458288 0 1.8405870362 4.8335403908 2.1046338797