Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Bromopropylate CONF12 octanol EM64L-G16RevC.01 23-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:4.982,-1.6252,.9114;-5.359,-1.9306,-.0789;.2161,2.6006,.644;.0141,1.2608,-2.6089;-.3418,3.5644,-1.2974;-.1141,1.1658,-1.2191;1.1182,.4299,-.7109;-1.4081,.4354,-.8644;-.0969,2.5924,-.6312;.3344,3.8661,1.3473;2.3519,.6691,-1.3095;-2.3105,.8623,.101;1.0587,-.436,.373;-1.7041,-.7229,-1.5821;3.5033,.0588,-.8361;-3.485,.1604,.3449;2.2014,-1.0552,.8579;-2.8668,-1.4356,-1.3484;.06,3.5661,2.8034;1.718,4.4371,1.1148;3.4193,-.7999,.2493;-3.758,-.9818,-.3859;-.4253,4.5517,.9662;2.4387,1.3427,-2.1514;-2.133,1.7488,.6939;.1164,-.6428,.863;-1.0217,-1.0879,-2.3387;-.6894,1.8236,-2.9559;4.4499,.2642,-1.3182;-4.17,.5223,1.1002;2.1248,-1.7258,1.7033;-3.0666,-2.3316,-1.921;-.9428,3.1629,2.9489;.7817,2.857,3.2122;.1324,4.487,3.382;1.9051,4.6451,.061;2.4901,3.7559,1.4762;1.8193,5.3776,1.657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461663/Gau-717021.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461663/" 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 CONF12 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 1.8862 1.313 1.4526 1.399 0.9654 1.2036 1.5226 1.5277 1.543 1.392 1.3887 1.3887 1.3944 1.5118 1.5148 1.0919 1.3864 1.0817 1.3899 1.0811 1.3871 1.082 1.3837 1.0823 1.3865 1.082 1.3832 1.0819 1.3853 1.0818 1.3879 1.082 1.0906 1.0912 1.09 1.0902 1.0912 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 119.678 109.2565 106.8674 109.9247 108.3429 112.1459 108.0983 111.2879 119.3924 121.8153 118.7382 124.3871 117.2214 118.3803 125.519 112.239 122.2412 106.1831 109.1744 108.7415 112.8555 109.5457 110.1931 120.9023 120.8497 118.2461 121.053 121.7792 117.1677 121.0545 120.6619 118.2834 121.2806 120.4096 118.3095 119.315 119.4002 121.2844 119.4113 119.2486 121.3393 119.2377 119.4402 121.322 119.2295 119.4891 121.2808 111.6369 111.702 109.3645 108.5344 107.6121 107.8348 112.1462 111.1085 109.4921 108.5325 107.466 107.9411 119.692 119.5557 120.7517 119.7933 119.5649 120.6414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.2363 177.4392 154.4654 -83.5897 36.6689 -172.5237 65.5452 -56.2592 37.3838 -145.3271 157.9058 -24.8051 -79.0433 98.2458 -133.7847 44.9733 107.4814 -73.7606 -13.7523 165.0057 -159.5927 20.0951 -44.1279 135.5599 79.4431 -100.8691 177.2941 -2.199 -0.0787 -179.5719 -177.2736 2.5743 0.0326 179.8806 178.3968 -1.6649 -0.3479 179.5904 -178.7004 1.4607 0.1347 -179.7043 -60.8281 60.9027 -179.8039 179.6037 -58.6654 60.628 56.4326 178.1635 -62.5431 61.9317 -59.7337 -178.8716 179.7579 58.0924 -61.0455 -57.4314 -179.0968 61.7653 -0.0522 -179.8408 179.4538 -0.3348 0.0224 -179.6672 -179.9186 0.3918 0.1436 -179.9418 -179.7079 0.2067 0.3997 -179.8832 -179.7581 -0.0409 -179.4934 0.2329 0.2911 -179.9826 -179.2304 0.5269 0.4525 -179.7903 179.4488 -0.2779 -0.4641 179.8092 179.0237 -0.7341 -0.6882 179.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2577.8287606506 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= 1.13D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.29D-07 NBFU= 628 Berny optimization. local minimum Step number 140 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00154 0.00332 0.00370 0.00494 0.00574 0.00709 0.01358 0.01463 0.01610 0.01847 0.02035 0.02212 0.02230 0.02250 0.02257 0.02262 0.02266 0.02273 0.02277 0.02302 0.02353 0.02430 0.02563 0.02837 0.03071 0.03743 0.04795 0.05314 0.05638 0.05800 0.05886 0.05960 0.06829 0.07860 0.09030 0.09911 0.12981 0.14399 0.14820 0.15138 0.15747 0.15878 0.15958 0.15972 0.15994 0.16022 0.16048 0.16099 0.16107 0.16155 0.16290 0.16947 0.17050 0.18747 0.18867 0.19416 0.20378 0.21018 0.21309 0.21843 0.22172 0.22898 0.22972 0.23845 0.23961 0.24994 0.25952 0.26221 0.27377 0.28634 0.29163 0.29410 0.30818 0.33089 0.34036 0.34278 0.34675 0.34728 0.34753 0.34802 0.34925 0.35371 0.35614 0.35687 0.35767 0.35788 0.35930 0.36195 0.36672 0.39032 0.40765 0.41920 0.43595 0.44541 0.45447 0.45775 0.46777 0.47741 0.47884 0.48482 0.50892 0.51511 0.53967 0.59819 0.70016 0.78573 2.59791 -1.09397498e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.63984 3.63820 2.49731 2.79635 2.69274 1.83021 2.29333 2.89415 2.90367 2.93493 2.63932 2.63895 2.63441 2.64548 2.86342 2.86953 2.06249 2.63376 2.04503 2.63910 2.04561 2.63183 2.04645 2.62661 2.04767 2.62784 2.04611 2.62328 2.04572 2.62901 2.04593 2.63359 2.04604 2.06464 2.06648 2.06555 2.06336 2.06653 2.06614 2.07739 1.88260 1.87721 1.90732 1.88099 1.96269 1.90465 1.92854 2.08895 2.11493 2.07797 2.16093 2.04760 2.07450 2.19229 1.96137 2.12935 1.83745 1.89290 1.86874 1.98913 1.93516 1.93358 2.10848 2.09343 2.08127 2.10927 2.11477 2.05914 2.10971 2.10019 2.07328 2.11344 2.08882 2.08092 2.07627 2.09591 2.11101 2.07738 2.09410 2.11171 2.07573 2.09630 2.11115 2.07404 2.09823 2.11091 1.93677 1.93163 1.90992 1.89915 1.89208 1.89334 1.93957 1.92612 1.91012 1.90201 1.89050 1.89464 2.08280 2.08220 2.11818 2.08326 2.08219 2.11774 -0.01836 -3.14028 2.70686 -1.44089 0.64641 -2.74992 1.39787 -0.69849 0.55828 -2.63940 2.65903 -0.53864 -1.47772 1.60779 -2.18065 0.94205 2.01924 -1.14123 -0.11373 3.00898 -2.84627 0.31418 -0.81269 2.34776 1.35400 -1.76874 3.09592 -0.04907 0.00922 -3.13577 -3.09165 0.04756 -0.00580 3.13341 3.12364 -0.02188 0.00120 3.13887 -3.12635 0.01468 -0.00267 3.13836 -1.04161 1.06872 -3.12886 -3.11371 -1.00338 1.08223 0.97354 3.08387 -1.11371 1.06147 -1.05063 -3.13457 3.10168 0.98958 -1.09435 -0.98473 -3.09683 1.10242 -0.00719 3.13540 3.13778 -0.00282 0.00223 -3.13931 -3.13556 0.00609 0.00045 -3.13860 -3.13880 0.00534 0.00066 -3.13903 -3.14037 0.00312 -3.14113 0.00169 -0.00055 -3.14091 3.13875 -0.00433 -0.00290 3.13721 -3.13872 0.00165 0.00031 3.14067 -3.14017 0.00290 -0.00050 -3.14061 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00008 -0.00002 -0.00013 -0.00000 -0.00001 0.00003 0.00014 0.00002 0.00003 -0.00002 0.00008 -0.00003 -0.00003 -0.00004 -0.00011 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00020 -0.00006 -0.00017 0.00024 -0.00017 -0.00010 0.00004 0.00015 -0.00023 0.00024 -0.00002 0.00012 -0.00008 -0.00002 -0.00004 -0.00014 0.00019 -0.00000 -0.00015 -0.00012 0.00004 0.00004 0.00016 0.00001 -0.00007 0.00006 -0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00007 0.00007 0.00001 0.00004 -0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00005 0.00006 0.00002 -0.00005 0.00003 0.00006 0.00004 0.00007 -0.00014 -0.00003 -0.00001 0.00014 -0.00001 -0.00001 -0.00009 -0.00001 -0.00003 -0.00013 0.00013 -0.00001 -0.00002 0.00006 -0.00004 -0.00063 -0.00098 0.00090 0.00086 0.00091 -0.00089 -0.00080 -0.00102 0.00206 0.00204 0.00218 0.00216 0.00233 0.00231 -0.00607 -0.00500 -0.00595 -0.00489 -0.00604 -0.00498 0.00152 0.00119 0.00125 0.00091 0.00125 0.00091 -0.00026 -0.00030 -0.00024 -0.00028 0.00029 0.00035 0.00027 0.00032 0.00059 0.00030 -0.00049 -0.00079 -0.00051 -0.00069 0.00051 0.00033 -0.00003 -0.00014 -0.00008 0.00013 0.00003 0.00008 -0.00014 -0.00025 -0.00020 0.00022 0.00025 0.00029 0.00014 0.00017 0.00021 0.00036 0.00038 0.00043 0.00005 -0.00016 0.00009 -0.00012 0.00007 0.00007 0.00036 0.00036 -0.00009 0.00001 -0.00014 -0.00005 -0.00010 -0.00012 0.00008 0.00006 0.00017 0.00014 0.00038 0.00035 0.00046 0.00035 0.00045 0.00034 -0.00015 -0.00012 -0.00024 -0.00021 -0.00044 -0.00033 -0.00042 -0.00032 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00011 -0.00011 0.00005 0.00004 0.00005 -0.00019 -0.00020 -0.00021 -0.00009 -0.00014 -0.00008 -0.00013 -0.00009 -0.00015 0.00052 0.00041 0.00051 0.00040 0.00054 0.00043 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00003 -0.00006 0.00002 -0.00000 0.00003 0.00005 -0.00002 -0.00001 -0.00008 -0.00008 0.00004 0.00004 0.00009 0.00008 -0.00002 -0.00003 0.00005 0.00003 0.00004 0.00007 0.00006 0.00006 0.00003 0.00001 0.00002 0.00005 0.00005 0.00006 0.00003 0.00002 0.00004 0.00007 0.00006 0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00005 0.00004 3.63985 3.63821 2.49732 2.79638 2.69277 1.83020 2.29333 2.89414 2.90363 2.93493 2.63933 2.63894 2.63441 2.64548 2.86342 2.86952 2.06249 2.63375 2.04502 2.63910 2.04561 2.63184 2.04646 2.62661 2.04767 2.62785 2.04611 2.62328 2.04572 2.62900 2.04593 2.63359 2.04604 2.06463 2.06648 2.06555 2.06335 2.06653 2.06614 2.07739 1.88261 1.87721 1.90732 1.88101 1.96271 1.90463 1.92854 2.08895 2.11492 2.07797 2.16090 2.04763 2.07450 2.19230 1.96135 2.12937 1.83743 1.89289 1.86873 1.98913 1.93518 1.93360 2.10848 2.09342 2.08128 2.10928 2.11476 2.05914 2.10971 2.10018 2.07329 2.11344 2.08883 2.08092 2.07627 2.09592 2.11100 2.07737 2.09410 2.11171 2.07573 2.09630 2.11115 2.07404 2.09824 2.11091 1.93677 1.93163 1.90993 1.89914 1.89208 1.89334 1.93958 1.92611 1.91011 1.90201 1.89050 1.89464 2.08280 2.08220 2.11819 2.08325 2.08219 2.11774 -0.01847 -3.14039 2.70691 -1.44085 0.64646 -2.75011 1.39766 -0.69870 0.55819 -2.63954 2.65896 -0.53878 -1.47781 1.60764 -2.18013 0.94246 2.01976 -1.14084 -0.11319 3.00940 -2.84632 0.31413 -0.81274 2.34771 1.35394 -1.76879 3.09589 -0.04913 0.00924 -3.13577 -3.09162 0.04760 -0.00582 3.13340 3.12356 -0.02196 0.00124 3.13891 -3.12625 0.01476 -0.00269 3.13832 -1.04157 1.06875 -3.12882 -3.11364 -1.00332 1.08229 0.97356 3.08388 -1.11369 1.06152 -1.05058 -3.13451 3.10171 0.98961 -1.09431 -0.98466 -3.09677 1.10250 -0.00719 3.13537 3.13780 -0.00283 0.00221 -3.13932 -3.13558 0.00607 0.00045 -3.13859 -3.13881 0.00534 0.00065 -3.13906 -3.14037 0.00311 -3.14116 0.00167 -0.00054 -3.14090 3.13873 -0.00434 -0.00293 3.13719 -3.13869 0.00167 0.00032 3.14068 -3.14014 0.00293 -0.00044 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001429 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.428501e-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 1.9261 1.9253 1.3215 1.4798 1.4249 0.9685 1.2136 1.5315 1.5366 1.5531 1.3967 1.3965 1.3941 1.3999 1.5153 1.5185 1.0914 1.3937 1.0822 1.3965 1.0825 1.3927 1.0829 1.3899 1.0836 1.3906 1.0828 1.3882 1.0825 1.3912 1.0827 1.3936 1.0827 1.0926 1.0935 1.093 1.0919 1.0936 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 18 119.026 107.8651 107.556 109.2813 107.7731 112.4539 109.1287 110.4973 119.6878 121.1768 119.0588 123.8124 117.319 118.86 125.6092 112.3782 122.0027 105.2781 108.4549 107.071 113.9688 110.8767 110.7858 120.807 119.9444 119.2482 120.8525 121.1674 117.9797 120.8773 120.3322 118.7904 121.0912 119.6807 119.2282 118.9613 120.087 120.9518 119.025 119.9828 120.9922 118.9307 120.109 120.9601 118.8336 120.2199 120.9465 110.9688 110.6741 109.4306 108.8131 108.4081 108.4804 111.129 110.3584 109.4417 108.977 108.3174 108.5548 119.3358 119.3011 121.3631 119.362 119.3007 121.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.052 -179.9249 155.0916 -82.5569 37.0364 -157.5588 80.0918 -40.0207 31.987 -151.2264 152.3513 -30.862 -84.667 92.1196 -124.9422 53.9757 115.6941 -65.3879 -6.5164 172.4016 -163.0795 18.001 -46.5636 134.5169 77.5784 -101.3411 177.3831 -2.8117 0.5282 -179.6666 -177.1388 2.7248 -0.3323 179.5313 178.9712 -1.2536 0.0689 179.8441 -179.1264 0.8412 -0.153 179.8146 -59.6801 61.2331 -179.2704 -178.4024 -57.4892 62.0074 55.7795 176.6927 -63.8107 60.8176 -60.1968 -179.5975 177.7134 56.699 -62.7017 -56.4206 -177.4351 63.1643 -0.4119 179.6452 179.7815 -0.1614 0.1278 -179.869 -179.6543 0.3489 0.0255 -179.8286 -179.8401 0.3058 0.0377 -179.8533 -179.93 0.179 -179.9737 0.0967 -0.0314 -179.9609 179.837 -0.2481 -0.1663 179.7487 -179.8352 0.0943 0.0176 179.9472 -179.9187 0.1663 -0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454416391 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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2.397849 5.341906 1.390595 7.074412 1.391210 6.432728 6.228487 5.765128 0.000000 8.887786 1.925253 5.407211 4.941386 5.772169 4.319859 5.095356 2.785056 5.120494 6.517159 6.378925 2.399715 4.945315 2.396356 7.335497 1.388179 6.120599 1.393634 6.639995 7.808309 7.208022 0.000000 8.391568 8.120098 2.080658 4.879396 2.465627 4.035522 4.765598 4.553968 2.541524 1.091425 5.467525 4.111910 5.200635 5.953215 6.435916 5.254737 6.206013 6.801298 2.160069 2.161782 6.746870 6.488630 0.000000 5.017141 8.684955 3.982431 2.425179 3.781206 2.724389 2.151907 4.134169 3.330233 5.085079 1.082181 5.301737 3.390807 4.568874 2.141832 6.542179 3.871871 5.953965 6.189347 4.901675 3.377547 6.798704 5.547125 0.000000 8.130503 5.003564 2.509711 3.889991 3.090488 2.831232 3.886503 2.162692 2.503691 3.276631 5.141542 1.082492 4.041196 3.398432 6.240873 2.130879 5.362100 3.872895 3.581523 4.671812 6.314907 3.369536 3.132010 5.457773 0.000000 5.011862 5.806628 3.111412 4.026013 4.689023 2.762372 2.156466 2.595355 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5.559391 7.042783 2.152512 5.512746 3.868635 8.055264 1.082549 6.747144 3.408570 5.442107 7.026314 7.910505 2.155590 5.356884 7.447410 2.445479 4.611983 4.952207 5.533607 9.080083 0.000000 2.986845 7.777705 4.810677 5.732199 6.552122 4.700563 3.405066 4.928242 5.370476 5.868798 3.872362 5.544162 2.150483 5.098725 3.408206 6.235240 1.082661 5.835861 5.748606 6.195777 2.158085 6.352002 6.783616 4.954530 5.813640 2.457406 5.022274 6.556800 4.305958 6.933419 0.000000 8.415302 2.988350 6.421247 4.884562 6.615426 4.658212 5.109123 3.408762 5.929146 7.759722 6.128142 3.873454 5.039908 2.149215 6.941658 3.407587 5.997252 1.082719 8.072145 8.824447 6.869651 2.160180 7.862918 6.514807 4.955606 4.564241 2.464017 5.261543 7.822810 4.306018 6.284998 0.000000 8.042626 7.238575 2.623069 5.948406 4.320292 4.674823 5.042159 4.638287 3.716632 2.162076 6.074946 3.850247 4.788094 5.896837 6.780235 4.613963 5.643829 6.432287 1.092558 3.487441 6.576031 5.866926 2.485644 6.564428 2.950336 4.264372 6.652811 5.959921 7.688264 4.494384 5.834883 7.474280 0.000000 6.779934 8.380182 2.632224 6.127561 4.701571 4.841484 4.699393 5.207907 3.949118 2.159128 5.462119 4.844073 4.322615 6.406335 5.860174 5.793632 4.803511 7.158153 1.093535 2.790595 5.551153 6.874547 3.068429 6.054667 4.116952 4.095973 6.943021 6.330709 6.679954 5.899786 4.961791 8.135700 1.777659 0.000000 8.444330 8.994764 3.345183 6.856951 4.821233 5.709116 5.943739 6.039561 4.467819 2.143058 6.685965 5.420056 5.824341 7.364811 7.265995 6.311991 6.472052 8.053700 1.093044 2.806053 7.155353 7.575889 2.513483 7.071302 4.453987 5.549094 8.006371 6.814599 8.019742 6.194906 6.704839 9.100110 1.772753 1.774351 0.000000 7.250073 9.764399 2.698201 4.737289 2.775710 4.223638 4.424757 5.410400 2.910112 2.166412 4.459915 5.587878 5.133234 6.669599 5.198784 6.938111 5.787841 7.838082 3.487325 1.091882 5.803881 7.935902 2.493217 4.335932 4.893512 5.507951 6.879138 4.661204 5.609644 7.325863 6.554308 8.792852 4.311918 3.782606 3.805609 0.000000 6.233994 9.801658 2.682403 5.468858 3.946276 4.596445 4.323440 5.645076 3.527259 2.158025 4.445929 5.775267 4.565599 6.855225 4.809457 7.051255 4.917521 7.962355 2.780666 1.093560 5.022508 8.029705 3.067487 4.715056 5.110153 4.914673 7.085297 5.649098 5.311541 7.409571 5.484533 8.900082 3.777358 2.580310 3.142511 1.778947 0.000000 8.008409 10.349012 3.384384 6.254592 4.064007 5.492120 5.641917 6.420461 4.086103 2.146266 5.865464 6.274983 6.009545 7.758330 6.431483 7.497263 6.560476 8.781968 2.812566 1.093356 6.747354 8.649797 2.511176 5.936284 5.396161 6.188719 8.124800 6.163486 6.898471 7.666035 7.110996 9.794438 3.808072 3.164048 2.632687 1.771446 1.775454 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:-4.9483,-2.3034,-.5776;5.4576,-1.6202,-.5772;-.4942,2.4392,-.4602;.0705,.9224,2.7169;.0898,3.3226,1.5311;.0626,.9092,1.292;-1.1432,.0778,.8444;1.3934,.3343,.7826;-.1194,2.3728,.8053;-.7091,3.7672,-1.0766;-2.3023,.0653,1.6235;2.2336,.9974,-.1106;-1.1319,-.6189,-.3658;1.7804,-.9195,1.2705;-3.432,-.6393,1.2112;3.4412,.4256,-.5169;-2.2532,-1.3248,-.7947;2.9777,-1.5049,.876;-.5001,3.5563,-2.5624;-2.103,4.2466,-.7117;-3.393,-1.3267,.003;3.7972,-.8208,-.0199;.05,4.4367,-.6681;-2.3288,.6048,2.5613;1.9701,1.9671,-.513;-.2467,-.6168,-.9897;1.1388,-1.4453,1.9677;.5749,1.6977,3.004;-4.3224,-.6458,1.8271;4.084,.9539,-1.2095;-2.2298,-1.8629,-1.7338;3.262,-2.4763,1.2603;.5072,3.1857,-2.7668;-1.2262,2.84,-2.9566;-.6311,4.5065,-3.0866;-2.215,4.3445,.37;-2.8559,3.547,-1.0853;-2.2817,5.2251,-1.1656; 0.2223657 0.0854846 0.0703625 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= 640 639 639 640 640 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= 1.27D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.43D-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= 636 636 636 636 636 MxSgAt= 38 MxSgA2= 38. 1 2.17906008e-02 9.77244515e-01 -9.90060289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.011777148 -0.006322401 0.004715350 -0.011966966 -0.007172590 0.002658974 0.000953545 -0.007255396 0.007246491 0.002285452 0.000062258 -0.016188901 -0.003844796 0.013172914 -0.008590871 0.000053513 -0.003309661 0.010834473 0.000766079 -0.001653104 -0.001458491 -0.001312624 0.001234272 -0.001522916 -0.000027612 -0.006087200 -0.000972705 -0.000135796 0.009228712 0.005923843 0.001795970 0.003239116 -0.003253466 0.000473197 0.004322127 0.003433929 -0.004339171 -0.001496369 0.002887412 0.003050238 -0.002955022 -0.002964911 0.003983153 0.001450266 -0.002874729 -0.002637999 0.002774098 0.003758116 -0.001695991 -0.002662797 0.004033479 -0.000247885 -0.003961068 -0.003440385 -0.001460289 -0.000676884 0.003937743 0.003597709 0.002029413 -0.001711095 -0.005408705 0.003007346 -0.002258347 0.005831923 0.002942694 -0.000872259 -0.000435689 -0.001439668 -0.002252891 -0.001853410 0.000600562 -0.000608903 0.002019008 0.001438213 -0.000182939 -0.000856519 0.000469151 -0.000126971 0.001405741 0.001203516 -0.000293045 -0.000911872 0.001980887 -0.000115042 0.001141772 -0.000546568 0.000368237 -0.001110885 -0.000523297 0.000187786 0.000967338 -0.000641487 0.000593805 -0.001046439 -0.000713600 -0.000000445 -0.001450039 -0.001125275 -0.001022876 0.001565773 -0.001516850 -0.000854344 0.000246962 0.002139607 0.000836075 -0.001120329 -0.000877684 -0.001906073 0.000317602 -0.002142893 0.000684055 -0.000369110 0.001784662 0.001372840 0.016188901 0.003912988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6031.73104949936 -6031.73119446578 -0.000144966420 -6031.73119182534 0.000002640438 -6031.73119688619 -0.000005060843 -6031.73119690028 -0.000000014094 -6031.73119693077 -0.000000030492 -6031.73119693196 -0.000000001184 -6031.73119693218 -0.000000000227 -6031.73119693245 -0.000000000269 -6031.73119693256 -0.000000000111 -6031.73119693 10 6.021776201538e+03 -1.948091836650e+04 4.868768432280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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) PT440824.300S 2024-08-23T23:52:04.000 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 -0.131993 -0.122786 0.219488 -0.182450 -0.294784 0.284027 0.417898 0.408322 -0.154863 0.074803 -0.032712 -0.134248 -0.307644 -0.431143 -0.610712 -0.596352 -0.524030 -0.776434 -0.606215 -0.448370 0.545936 0.605603 0.182377 0.168988 0.171451 0.179843 0.164930 0.245151 0.171120 0.170704 0.170527 0.173726 0.158755 0.168536 0.168338 0.169355 0.167471 0.167389 -0.00000 -482.83452 -482.83322 -62.48736 -62.48606 -56.30766 -56.30635 -56.30387 -56.30374 -56.30258 -56.30245 -19.18120 -19.13921 -19.13392 -10.32125 -10.26930 -10.23974 -10.23909 -10.23770 -10.20068 -10.19882 -10.19290 -10.19253 -10.19160 -10.19066 -10.19052 -10.18906 -10.18751 -10.18651 -10.16216 -10.16101 -8.69701 -8.69571 -6.52824 -6.52692 -6.51562 -6.51530 -6.51433 -6.51402 -2.63920 -2.63788 -2.63560 -2.63539 -2.63429 -2.63408 -2.62534 -2.62534 -2.62407 -2.62406 -1.12828 -1.05455 -1.03407 -0.88920 -0.88309 -0.83200 -0.81190 -0.80554 -0.77051 -0.76760 -0.76452 -0.73536 -0.69797 -0.69575 -0.64536 -0.62962 -0.62681 -0.60641 -0.58993 -0.56460 -0.55574 -0.53949 -0.52324 -0.49543 -0.48730 -0.47915 -0.47302 -0.46578 -0.46479 -0.45439 -0.44418 -0.43892 -0.43848 -0.43605 -0.41282 -0.40324 -0.39862 -0.39654 -0.39397 -0.39016 -0.37475 -0.37292 -0.36741 -0.36464 -0.36323 -0.34932 -0.34385 -0.33222 -0.32161 -0.31844 -0.30970 -0.29777 -0.29754 -0.29630 -0.27478 -0.27012 -0.25263 -0.24846 -0.03844 -0.03548 -0.03358 -0.02437 -0.02019 -0.01898 -0.00855 -0.00076 0.00594 0.01384 0.01832 0.02808 0.02874 0.03475 0.03761 0.04095 0.04419 0.04790 0.04981 0.05329 0.05612 0.05944 0.06547 0.06928 0.07229 0.07530 0.07822 0.08083 0.08349 0.08805 0.09258 0.09559 0.10138 0.10211 0.10560 0.10952 0.11229 0.11475 0.11608 0.12004 0.12159 0.12284 0.13178 0.13420 0.13572 0.13770 0.14543 0.14588 0.15277 0.15385 0.15503 0.15717 0.16064 0.16574 0.16613 0.17175 0.17356 0.18038 0.18171 0.18617 0.18928 0.19106 0.19428 0.19563 0.19936 0.20243 0.20684 0.20907 0.21355 0.21448 0.21747 0.22124 0.22343 0.22418 0.22913 0.23068 0.23335 0.23516 0.23860 0.24082 0.24430 0.24774 0.24955 0.25393 0.25426 0.25647 0.26133 0.26292 0.26623 0.26847 0.27293 0.27748 0.28207 0.28398 0.28424 0.28815 0.29181 0.29794 0.29925 0.30414 0.30452 0.30520 0.31493 0.31896 0.32786 0.33473 0.33948 0.34602 0.35247 0.35981 0.36152 0.36493 0.37225 0.37713 0.38515 0.38866 0.39514 0.39994 0.40976 0.41192 0.41814 0.42158 0.42466 0.42779 0.43374 0.43806 0.45025 0.45467 0.45938 0.46875 0.47219 0.48723 0.49043 0.49201 0.49456 0.50466 0.51274 0.51621 0.52024 0.52473 0.53432 0.53684 0.54176 0.55014 0.55630 0.55699 0.56620 0.57048 0.57474 0.58634 0.58698 0.59232 0.59487 0.60194 0.60471 0.60955 0.61579 0.61715 0.62304 0.62853 0.63289 0.64312 0.65115 0.65521 0.65806 0.66564 0.66898 0.67283 0.67809 0.68456 0.69042 0.69330 0.69884 0.70197 0.70541 0.70881 0.71295 0.72045 0.72151 0.72772 0.73228 0.73633 0.74084 0.74441 0.74873 0.75174 0.75334 0.75859 0.76862 0.77256 0.77407 0.78658 0.79535 0.80146 0.80482 0.81131 0.81753 0.82713 0.83397 0.83879 0.84726 0.85923 0.87466 0.87905 0.87997 0.88471 0.88982 0.89457 0.90746 0.90935 0.91569 0.92095 0.93456 0.94465 0.95045 0.97240 0.98701 0.99650 0.99878 1.00526 1.01588 1.01867 1.02780 1.03939 1.05460 1.06248 1.06978 1.07516 1.08274 1.08629 1.09384 1.10299 1.11252 1.12030 1.12768 1.14753 1.16443 1.16990 1.17852 1.19554 1.20458 1.22809 1.23732 1.25020 1.25922 1.26435 1.27877 1.28374 1.30115 1.31666 1.32555 1.32651 1.33556 1.34947 1.37040 1.37635 1.43089 1.43288 1.44179 1.46392 1.47086 1.47364 1.48090 1.48765 1.49762 1.49888 1.52545 1.52677 1.53052 1.54044 1.54482 1.55505 1.56113 1.56366 1.57175 1.57619 1.58221 1.59027 1.59606 1.60487 1.61022 1.61779 1.62047 1.62691 1.64627 1.65251 1.66263 1.66634 1.67424 1.68408 1.68652 1.69612 1.71140 1.72053 1.72618 1.75416 1.75948 1.77863 1.78571 1.79274 1.80281 1.80986 1.81479 1.82581 1.83770 1.84721 1.85618 1.86136 1.89704 1.90620 1.91230 1.91533 1.92314 1.92605 1.93368 1.94419 1.94890 1.95770 1.96318 1.97136 1.97661 1.98326 1.99032 1.99185 1.99505 2.00362 2.02103 2.03177 2.03764 2.06038 2.07156 2.07557 2.08218 2.09349 2.10586 2.11049 2.11594 2.12525 2.13222 2.14493 2.17081 2.17450 2.18258 2.20047 2.23288 2.24987 2.27688 2.28240 2.29160 2.30303 2.31759 2.32592 2.35214 2.36049 2.37046 2.37344 2.38082 2.40201 2.41909 2.42450 2.43720 2.44810 2.45911 2.48766 2.50844 2.51510 2.53208 2.53750 2.57181 2.59975 2.61601 2.62412 2.63324 2.64734 2.66188 2.66926 2.68032 2.69471 2.70006 2.71053 2.71279 2.71705 2.72294 2.72678 2.72885 2.74117 2.74432 2.75639 2.76649 2.76876 2.77743 2.79834 2.81014 2.81798 2.82188 2.82935 2.83038 2.85290 2.86268 2.87585 2.88383 2.91384 2.92876 2.93112 2.93781 2.94297 2.94397 2.94739 2.97474 2.99067 2.99410 3.01492 3.04343 3.05306 3.07625 3.08668 3.09157 3.11766 3.13683 3.14922 3.16553 3.18594 3.20101 3.21897 3.24131 3.25619 3.29430 3.32861 3.36340 3.38472 3.40735 3.41203 3.42326 3.45672 3.47925 3.50663 3.52231 3.59708 3.61390 3.62948 3.67091 3.68054 3.72464 3.77719 3.79078 3.80310 3.84343 3.84772 3.85932 3.91860 3.98613 3.99704 4.00069 4.12145 4.13636 4.14139 4.14249 4.14375 4.14808 4.16125 4.17362 4.19497 4.19795 4.21269 4.22040 4.22163 4.27541 4.33508 4.37655 4.38242 4.39858 4.57255 4.57428 4.84543 4.84739 5.12068 5.14916 5.17671 5.23788 5.36741 5.48497 5.60868 5.73378 5.89708 6.75620 6.76432 7.56185 7.56325 7.67205 7.67799 7.73966 7.74402 23.54299 23.59289 23.78583 23.81879 23.89319 23.93051 23.94216 23.96373 23.96639 23.98880 23.99333 24.05635 24.06587 24.09202 24.09864 24.17672 24.18183 48.01251 48.01942 49.93856 49.96942 50.03481 289.75974 289.76102 289.87128 289.87722 289.96174 289.96669 1020.822001020 .83063 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 -0.143322 -0.135646 0.189927 -0.220188 -0.284950 0.378500 0.422399 0.588274 -0.206131 0.055922 -0.094341 -0.257567 -0.213580 -0.484756 -0.679114 -0.541946 -0.583842 -0.713086 -0.596380 -0.452235 0.597654 0.529947 0.185524 0.170527 0.175667 0.179883 0.168538 0.253260 0.174050 0.173666 0.173860 0.176653 0.161227 0.170589 0.170936 0.170973 0.168507 0.170601 -0.00000 -4.37815250e-02 1.22303606e+00 -1.07806973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1113 3.1086 -2.7402 4.1454 -170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622 -12.7540 8.9088 3.8452 -4.0693 -1.9610 -12.6622 -12.5612 -52.4732 -39.9444 4.7688 13.9621 5.2709 -2.6531 -26.2813 -57.1525 -7.2769 -9796.1429 -3963.4880 -1438.2379 65.5813 -124.6718 -53.5763 -149.5944 -2.1359 78.0008 -2248.8817 -1760.7662 -890.1374 4.7219 44.4193 25.8443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6031.7311969 4.364E-9 2.861E-6 -9.4990579,5.4499455,4.0491125,1.1685278,-3.0735732,9.5866897 C01 [X(C17H16Br2O3)] -0.1402548 1.1289355 1.1686752 0.000000891 0.000003206 0.000002486 0.000001465 -0.000002461 0.000000934 -0.000002949 -0.000002690 0.000005767 -0.000003644 0.000000953 -0.000001333 -0.000003116 -0.000002256 -0.000000457 -0.000004318 -0.000005119 0.000001421 -0.000003236 -0.000006070 0.000001458 0.000007185 0.000002027 0.000000332 0.000000509 0.000009779 -0.000002409 0.000000302 0.000007040 -0.000004152 0.000005112 0.000002383 0.000002146 0.000003855 0.000000306 0.000000470 -0.000002545 0.000004247 -0.000001719 0.000000647 -0.000000715 0.000002873 -0.000001518 0.000006093 -0.000002294 -0.000000714 -0.000001827 -0.000003208 0.000005666 0.000000916 0.000002642 0.000002916 -0.000000501 0.000000720 -0.000002131 -0.000002577 0.000001962 0.000000285 -0.000000222 -0.000002749 0.000000228 -0.000001304 0.000004939 0.000001908 -0.000005801 -0.000002499 -0.000002259 -0.000002248 -0.000003584 -0.000000666 -0.000000172 -0.000000029 0.000002096 -0.000006088 -0.000003566 -0.000000416 0.000001118 0.000000146 0.000003253 -0.000002291 0.000001008 0.000001663 -0.000002345 -0.000001768 -0.000000519 0.000000362 0.000002648 -0.000000656 -0.000001477 0.000001405 0.000002511 0.000001090 0.000001418 0.000002645 -0.000001720 0.000002736 -0.000001332 0.000001181 -0.000001567 -0.000000859 0.000002911 -0.000001137 -0.000002978 0.000000872 -0.000002673 -0.000002406 0.000001320 -0.000000847 -0.000002586 0.000001576 -0.000000102 -0.000004287 0.000000504 -0.000001417 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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Bromopropylate CONF12 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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; Optimization Bromopropylate CONF12 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 1.9261 1.9253 1.3215 1.4798 1.4249 0.9685 1.2136 1.5315 1.5366 1.5531 1.3967 1.3965 1.3941 1.3999 1.5153 1.5185 1.0914 1.3937 1.0822 1.3965 1.0825 1.3927 1.0829 1.3899 1.0836 1.3906 1.0828 1.3882 1.0825 1.3912 1.0827 1.3936 1.0827 1.0926 1.0935 1.093 1.0919 1.0936 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 18 119.026 107.8651 107.556 109.2813 107.7731 112.4539 109.1287 110.4973 119.6878 121.1768 119.0588 123.8124 117.319 118.86 125.6092 112.3782 122.0027 105.2781 108.4549 107.071 113.9688 110.8767 110.7858 120.807 119.9444 119.2482 120.8525 121.1674 117.9797 120.8773 120.3322 118.7904 121.0912 119.6807 119.2282 118.9613 120.087 120.9518 119.025 119.9828 120.9922 118.9307 120.109 120.9601 118.8336 120.2199 120.9465 110.9688 110.6741 109.4306 108.8131 108.4081 108.4804 111.129 110.3584 109.4417 108.977 108.3174 108.5548 119.3358 119.3011 121.3631 119.362 119.3007 121.3373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.052 -179.9249 155.0916 -82.5569 37.0364 -157.5588 80.0918 -40.0207 31.987 -151.2264 152.3513 -30.862 -84.667 92.1196 -124.9422 53.9757 115.6941 -65.3879 -6.5164 172.4016 -163.0795 18.001 -46.5636 134.5169 77.5784 -101.3411 177.3831 -2.8117 0.5282 -179.6666 -177.1388 2.7248 -0.3323 179.5313 178.9712 -1.2536 0.0689 179.8441 -179.1264 0.8412 -0.153 179.8146 -59.6801 61.2331 -179.2704 -178.4024 -57.4892 62.0074 55.7795 176.6927 -63.8107 60.8176 -60.1968 -179.5975 177.7134 56.699 -62.7017 -56.4206 -177.4351 63.1643 -0.4119 179.6452 179.7815 -0.1614 0.1278 -179.869 -179.6543 0.3489 0.0255 -179.8286 -179.8401 0.3058 0.0377 -179.8533 -179.93 0.179 -179.9737 0.0967 -0.0314 -179.9609 179.837 -0.2481 -0.1663 179.7487 -179.8352 0.0943 0.0176 179.9472 -179.9187 0.1663 -0.0285 -179.9436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00138 0.00232 0.00315 0.00358 0.00514 0.00667 0.01570 0.01581 0.01720 0.01742 0.01765 0.01788 0.01984 0.02043 0.02095 0.02193 0.02251 0.02560 0.02577 0.02673 0.02717 0.02755 0.02759 0.02883 0.02889 0.03640 0.04328 0.04365 0.04447 0.04574 0.05179 0.05810 0.06777 0.06881 0.08122 0.08395 0.11320 0.11405 0.11686 0.11781 0.11876 0.12083 0.12261 0.12494 0.12640 0.12649 0.12801 0.13656 0.13855 0.13907 0.14639 0.14781 0.16446 0.17593 0.17812 0.18027 0.18300 0.18415 0.18654 0.18910 0.19052 0.19252 0.19562 0.20736 0.21888 0.22679 0.22789 0.23061 0.23911 0.25032 0.27986 0.28525 0.29225 0.29504 0.30234 0.30850 0.32282 0.33113 0.33365 0.33496 0.33584 0.33746 0.34141 0.34298 0.34676 0.35890 0.35939 0.36043 0.36097 0.36123 0.36173 0.36339 0.36511 0.37326 0.41430 0.41484 0.42146 0.42614 0.46212 0.46275 0.46484 0.46582 0.47546 0.50336 0.50418 0.50811 0.81780 Angle between quadratic step and forces= 83.66 degrees. 1 2 0.00051809 0.00000017 0.00000010 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 3.63984 3.63820 2.49731 2.79635 2.69274 1.83021 2.29333 2.89415 2.90367 2.93493 2.63932 2.63895 2.63441 2.64548 2.86342 2.86953 2.06249 2.63376 2.04503 2.63910 2.04561 2.63183 2.04645 2.62661 2.04767 2.62784 2.04611 2.62328 2.04572 2.62901 2.04593 2.63359 2.04604 2.06464 2.06648 2.06555 2.06336 2.06653 2.06614 2.07739 1.88260 1.87721 1.90732 1.88099 1.96269 1.90465 1.92854 2.08895 2.11493 2.07797 2.16093 2.04760 2.07450 2.19229 1.96137 2.12935 1.83745 1.89290 1.86874 1.98913 1.93516 1.93358 2.10848 2.09343 2.08127 2.10927 2.11477 2.05914 2.10971 2.10019 2.07328 2.11344 2.08882 2.08092 2.07627 2.09591 2.11101 2.07738 2.09410 2.11171 2.07573 2.09630 2.11115 2.07404 2.09823 2.11091 1.93677 1.93163 1.90992 1.89915 1.89208 1.89334 1.93957 1.92612 1.91012 1.90201 1.89050 1.89464 2.08280 2.08220 2.11818 2.08326 2.08219 2.11774 -0.01836 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0.00006 0.00004 0.00005 0.00003 0.00002 0.00003 0.00007 0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00000 3.63984 3.63820 2.49731 2.79635 2.69275 1.83021 2.29333 2.89415 2.90361 2.93495 2.63932 2.63895 2.63440 2.64548 2.86343 2.86952 2.06249 2.63375 2.04503 2.63910 2.04560 2.63184 2.04646 2.62660 2.04768 2.62785 2.04611 2.62328 2.04573 2.62900 2.04593 2.63359 2.04604 2.06463 2.06648 2.06555 2.06336 2.06653 2.06614 2.07737 1.88261 1.87724 1.90729 1.88101 1.96269 1.90462 1.92855 2.08895 2.11492 2.07797 2.16090 2.04763 2.07450 2.19231 1.96136 2.12935 1.83743 1.89289 1.86872 1.98913 1.93518 1.93360 2.10848 2.09342 2.08129 2.10928 2.11475 2.05915 2.10971 2.10018 2.07329 2.11344 2.08883 2.08092 2.07627 2.09592 2.11099 2.07737 2.09410 2.11172 2.07573 2.09631 2.11114 2.07404 2.09824 2.11090 1.93676 1.93162 1.90992 1.89916 1.89208 1.89334 1.93958 1.92611 1.91010 1.90202 1.89050 1.89464 2.08281 2.08219 2.11819 2.08325 2.08220 2.11774 -0.01848 -3.14038 2.70693 -1.44084 0.64647 -2.74969 1.39809 -0.69827 0.55819 -2.63955 2.65894 -0.53880 -1.47783 1.60762 -2.17978 0.94279 2.02009 -1.14052 -0.11285 3.00972 -2.84644 0.31403 -0.81283 2.34764 1.35384 -1.76887 3.09588 -0.04914 0.00924 -3.13578 -3.09161 0.04760 -0.00582 3.13339 3.12352 -0.02198 0.00122 3.13891 -3.12623 0.01481 -0.00269 3.13836 -1.04149 1.06885 -3.12873 -3.11357 -1.00323 1.08237 0.97364 3.08398 -1.11360 1.06152 -1.05059 -3.13451 3.10172 0.98960 -1.09432 -0.98466 -3.09678 1.10249 -0.00720 3.13537 3.13780 -0.00282 0.00222 -3.13936 -3.13559 0.00602 0.00045 -3.13858 -3.13880 0.00536 0.00066 -3.13902 -3.14039 0.00312 -3.14113 0.00168 -0.00053 -3.14090 3.13872 -0.00434 -0.00289 3.13724 -3.13872 0.00166 0.00029 3.14067 -3.14014 0.00292 -0.00048 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002290 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.045600e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2558.6924002334 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 -0.0451448168 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.428318 0.000000 6.507245 7.205357 0.000000 6.815221 6.807136 3.565570 0.000000 7.840984 7.595346 2.255393 2.677198 0.000000 6.238979 6.244829 2.391933 1.424936 2.425414 0.000000 4.708560 6.962454 2.774775 2.385903 3.538465 1.531519 0.000000 7.001741 4.710308 3.088428 2.416074 3.345080 1.536556 2.550327 0.000000 6.862710 6.997006 1.321521 2.406994 1.213580 1.553098 2.513276 2.538580 0.000000 7.420997 8.203808 1.479767 4.805304 2.763338 3.791342 4.182143 4.434201 2.415328 0.000000 4.178091 8.240226 3.639583 2.749621 4.042437 2.532793 1.396668 3.799750 3.280120 4.851088 0.000000 7.917855 4.178927 3.105219 3.560826 3.563407 2.586206 3.627783 1.394072 2.875296 4.155122 4.944792 0.000000 4.177003 6.668486 3.125300 3.650209 4.541615 2.551479 1.396474 2.933312 3.368468 4.463396 2.407379 3.742166 0.000000 7.113729 4.174577 4.410219 2.899740 4.573995 2.509030 3.118280 1.399926 3.829425 5.802728 4.214625 2.405658 3.353916 0.000000 2.875446 9.120600 4.571758 4.119840 5.310578 3.823124 2.426318 4.941225 4.495596 5.662604 1.393725 6.043558 2.788861 5.220188 0.000000 8.822394 2.873069 4.421087 4.697458 4.880479 3.862795 4.794948 2.427063 4.268242 5.357754 6.140027 1.396549 4.693284 2.786100 7.166661 0.000000 2.875453 7.719550 4.168148 4.772889 5.700656 3.835081 2.426107 4.305587 4.559053 5.328415 2.789709 5.098209 1.392706 4.549589 2.425488 5.963839 0.000000 8.097661 2.876628 5.421788 4.211020 5.663368 3.807706 4.414556 2.429274 4.963186 6.723128 5.559087 2.790742 4.383568 1.389942 6.476546 2.425190 5.494193 0.000000 7.619841 8.138240 2.380628 5.927393 4.142426 4.709644 4.911235 5.015547 3.589905 1.515259 5.740878 4.475771 4.759911 6.318568 6.359214 5.433180 5.479362 7.037980 0.000000 7.142559 9.570827 2.432723 5.246868 3.269950 4.454601 4.552112 5.455654 3.122092 1.518489 4.793399 5.452100 4.973551 6.760076 5.416287 6.736253 5.574064 7.836738 2.543866 0.000000 1.926120 8.874484 4.774850 4.941577 6.006760 4.312975 2.782444 5.126034 5.004599 5.858008 2.398574 6.088742 2.397849 5.341906 1.390595 7.074412 1.391210 6.432728 6.228487 5.765128 0.000000 8.887786 1.925253 5.407211 4.941386 5.772169 4.319859 5.095356 2.785056 5.120494 6.517159 6.378925 2.399715 4.945315 2.396356 7.335497 1.388179 6.120599 1.393634 6.639995 7.808309 7.208022 0.000000 8.391568 8.120098 2.080658 4.879396 2.465627 4.035522 4.765598 4.553968 2.541524 1.091425 5.467525 4.111910 5.200635 5.953215 6.435916 5.254737 6.206013 6.801298 2.160069 2.161782 6.746870 6.488630 0.000000 5.017141 8.684955 3.982431 2.425179 3.781206 2.724389 2.151907 4.134169 3.330233 5.085079 1.082181 5.301737 3.390807 4.568874 2.141832 6.542179 3.871871 5.953965 6.189347 4.901675 3.377547 6.798704 5.547125 0.000000 8.130503 5.003564 2.509711 3.889991 3.090488 2.831232 3.886503 2.162692 2.503691 3.276631 5.141542 1.082492 4.041196 3.398432 6.240873 2.130879 5.362100 3.872895 3.581523 4.671812 6.314907 3.369536 3.132010 5.457773 0.000000 5.011862 5.806628 3.111412 4.026013 4.689023 2.762372 2.156466 2.595355 3.489398 4.409187 3.394093 3.087157 1.082937 3.051124 3.871721 3.861514 2.136613 3.829733 4.466798 5.213060 3.374661 4.163623 5.072347 4.293796 3.437772 0.000000 6.653409 5.015890 4.863221 2.703452 4.901419 2.675495 2.964705 2.153184 4.184708 6.312909 3.773865 3.388872 3.359183 1.083580 4.702555 3.869670 4.376208 2.139374 6.944347 7.077197 4.940811 3.377523 6.536844 4.071776 4.299926 3.369373 0.000000 7.703394 6.904684 3.700474 0.968504 2.246102 1.953249 3.199989 2.731951 2.402492 4.752124 3.584575 3.597608 4.431172 3.362778 4.973005 4.714985 5.618171 4.534177 5.966166 5.241622 5.822137 5.086289 4.611056 3.133981 3.793219 4.688515 3.357161 0.000000 2.986968 10.118303 5.422560 4.748545 5.941732 4.683255 3.405383 5.892578 5.274601 6.400164 2.151247 7.031122 3.871610 6.134252 1.082757 8.180274 3.408335 7.411823 7.178901 5.942014 2.157523 8.328924 7.153709 2.465286 7.204132 4.954477 5.521272 5.555276 0.000000 9.622388 2.985338 4.871139 5.614773 5.392147 4.736150 5.684180 3.404635 4.872496 5.559391 7.042783 2.152512 5.512746 3.868635 8.055264 1.082549 6.747144 3.408570 5.442107 7.026314 7.910505 2.155590 5.356884 7.447410 2.445479 4.611983 4.952207 5.533607 9.080083 0.000000 2.986845 7.777705 4.810677 5.732199 6.552122 4.700563 3.405066 4.928242 5.370476 5.868798 3.872362 5.544162 2.150483 5.098725 3.408206 6.235240 1.082661 5.835861 5.748606 6.195777 2.158085 6.352002 6.783616 4.954530 5.813640 2.457406 5.022274 6.556800 4.305958 6.933419 0.000000 8.415302 2.988350 6.421247 4.884562 6.615426 4.658212 5.109123 3.408762 5.929146 7.759722 6.128142 3.873454 5.039908 2.149215 6.941658 3.407587 5.997252 1.082719 8.072145 8.824447 6.869651 2.160180 7.862918 6.514807 4.955606 4.564241 2.464017 5.261543 7.822810 4.306018 6.284998 0.000000 8.042626 7.238575 2.623069 5.948406 4.320292 4.674823 5.042159 4.638287 3.716632 2.162076 6.074946 3.850247 4.788094 5.896837 6.780235 4.613963 5.643829 6.432287 1.092558 3.487441 6.576031 5.866926 2.485644 6.564428 2.950336 4.264372 6.652811 5.959921 7.688264 4.494384 5.834883 7.474280 0.000000 6.779934 8.380182 2.632224 6.127561 4.701571 4.841484 4.699393 5.207907 3.949118 2.159128 5.462119 4.844073 4.322615 6.406335 5.860174 5.793632 4.803511 7.158153 1.093535 2.790595 5.551153 6.874547 3.068429 6.054667 4.116952 4.095973 6.943021 6.330709 6.679954 5.899786 4.961791 8.135700 1.777659 0.000000 8.444330 8.994764 3.345183 6.856951 4.821233 5.709116 5.943739 6.039561 4.467819 2.143058 6.685965 5.420056 5.824341 7.364811 7.265995 6.311991 6.472052 8.053700 1.093044 2.806053 7.155353 7.575889 2.513483 7.071302 4.453987 5.549094 8.006371 6.814599 8.019742 6.194906 6.704839 9.100110 1.772753 1.774351 0.000000 7.250073 9.764399 2.698201 4.737289 2.775710 4.223638 4.424757 5.410400 2.910112 2.166412 4.459915 5.587878 5.133234 6.669599 5.198784 6.938111 5.787841 7.838082 3.487325 1.091882 5.803881 7.935902 2.493217 4.335932 4.893512 5.507951 6.879138 4.661204 5.609644 7.325863 6.554308 8.792852 4.311918 3.782606 3.805609 0.000000 6.233994 9.801658 2.682403 5.468858 3.946276 4.596445 4.323440 5.645076 3.527259 2.158025 4.445929 5.775267 4.565599 6.855225 4.809457 7.051255 4.917521 7.962355 2.780666 1.093560 5.022508 8.029705 3.067487 4.715056 5.110153 4.914673 7.085297 5.649098 5.311541 7.409571 5.484533 8.900082 3.777358 2.580310 3.142511 1.778947 0.000000 8.008409 10.349012 3.384384 6.254592 4.064007 5.492120 5.641917 6.420461 4.086103 2.146266 5.865464 6.274983 6.009545 7.758330 6.431483 7.497263 6.560476 8.781968 2.812566 1.093356 6.747354 8.649797 2.511176 5.936284 5.396161 6.188719 8.124800 6.163486 6.898471 7.666035 7.110996 9.794438 3.808072 3.164048 2.632687 1.771446 1.775454 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:-4.9483,-2.3034,-.5776;5.4576,-1.6202,-.5772;-.4942,2.4392,-.4602;.0705,.9224,2.7169;.0898,3.3226,1.5311;.0626,.9092,1.292;-1.1432,.0778,.8444;1.3934,.3343,.7826;-.1194,2.3728,.8053;-.7091,3.7672,-1.0766;-2.3023,.0653,1.6235;2.2336,.9974,-.1106;-1.1319,-.6189,-.3658;1.7804,-.9195,1.2705;-3.432,-.6393,1.2112;3.4412,.4256,-.5169;-2.2532,-1.3248,-.7947;2.9777,-1.5049,.876;-.5001,3.5563,-2.5624;-2.103,4.2466,-.7117;-3.393,-1.3267,.003;3.7972,-.8208,-.0199;.05,4.4367,-.6681;-2.3288,.6048,2.5613;1.9701,1.9671,-.513;-.2467,-.6168,-.9897;1.1388,-1.4453,1.9677;.5749,1.6977,3.004;-4.3224,-.6458,1.8271;4.084,.9539,-1.2095;-2.2298,-1.8629,-1.7338;3.262,-2.4763,1.2603;.5072,3.1857,-2.7668;-1.2262,2.84,-2.9566;-.6311,4.5065,-3.0866;-2.215,4.3445,.37;-2.8559,3.547,-1.0853;-2.2817,5.2251,-1.1656; 0.2223657 0.0854846 0.0703625 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= 1.27D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.43D-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= 636 636 636 636 636 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73119693246 -6031.73119693 1 6.021776201235e+03 -1.948091836604e+04 4.868768432130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 3.00D+02 4.99D+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= 3.82D+01 9.38D-01. 114 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 3.48D-01 5.10D-02. 114 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 1.28D-02 1.65D-02. 114 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 8.14D-05 6.16D-04. 104 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 1.70D-07 2.82D-05. 49 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 3.35D-10 8.54D-07. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 5.50D-13 3.83D-08. 2 vectors produced by pass 8 Test12= 5.53D-14 1.00D-09 XBig12= 1.00D-15 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.531 5.125 308.302 -22.569 12.720 291.921 420.014 9.561 353.376 -30.332 19.792 348.350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34315.600S 2024-08-24T01:06:25.000 -482.83452 -482.83322 -62.48736 -62.48606 -56.30766 -56.30635 -56.30387 -56.30374 -56.30258 -56.30245 -19.18120 -19.13921 -19.13392 -10.32125 -10.26930 -10.23974 -10.23909 -10.23770 -10.20068 -10.19882 -10.19290 -10.19253 -10.19160 -10.19066 -10.19052 -10.18906 -10.18751 -10.18651 -10.16216 -10.16101 -8.69701 -8.69571 -6.52824 -6.52692 -6.51562 -6.51530 -6.51433 -6.51402 -2.63920 -2.63788 -2.63560 -2.63539 -2.63429 -2.63408 -2.62534 -2.62534 -2.62407 -2.62406 -1.12828 -1.05455 -1.03407 -0.88920 -0.88309 -0.83200 -0.81190 -0.80554 -0.77051 -0.76760 -0.76452 -0.73536 -0.69797 -0.69575 -0.64536 -0.62962 -0.62681 -0.60641 -0.58993 -0.56460 -0.55574 -0.53949 -0.52324 -0.49543 -0.48730 -0.47915 -0.47302 -0.46578 -0.46479 -0.45439 -0.44418 -0.43892 -0.43848 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2.27688 2.28240 2.29160 2.30303 2.31759 2.32592 2.35214 2.36049 2.37046 2.37344 2.38082 2.40201 2.41909 2.42450 2.43720 2.44810 2.45911 2.48766 2.50844 2.51510 2.53208 2.53750 2.57181 2.59975 2.61601 2.62412 2.63324 2.64734 2.66188 2.66926 2.68032 2.69471 2.70006 2.71053 2.71279 2.71705 2.72294 2.72678 2.72885 2.74117 2.74432 2.75639 2.76649 2.76876 2.77743 2.79834 2.81014 2.81798 2.82188 2.82935 2.83038 2.85290 2.86268 2.87585 2.88383 2.91384 2.92876 2.93112 2.93781 2.94297 2.94397 2.94739 2.97474 2.99067 2.99410 3.01492 3.04343 3.05306 3.07625 3.08668 3.09157 3.11766 3.13683 3.14922 3.16553 3.18594 3.20101 3.21897 3.24131 3.25619 3.29430 3.32861 3.36340 3.38472 3.40735 3.41203 3.42326 3.45672 3.47925 3.50663 3.52231 3.59708 3.61390 3.62948 3.67091 3.68054 3.72464 3.77719 3.79078 3.80310 3.84343 3.84772 3.85932 3.91860 3.98613 3.99704 4.00069 4.12145 4.13636 4.14139 4.14249 4.14375 4.14808 4.16125 4.17362 4.19497 4.19795 4.21269 4.22040 4.22163 4.27541 4.33508 4.37655 4.38242 4.39858 4.57255 4.57428 4.84543 4.84739 5.12068 5.14916 5.17671 5.23788 5.36741 5.48497 5.60868 5.73378 5.89708 6.75620 6.76432 7.56185 7.56325 7.67205 7.67799 7.73966 7.74402 23.54299 23.59289 23.78583 23.81879 23.89319 23.93051 23.94216 23.96373 23.96639 23.98880 23.99333 24.05635 24.06587 24.09202 24.09864 24.17672 24.18183 48.01251 48.01942 49.93856 49.96942 50.03481 289.75974 289.76102 289.87128 289.87722 289.96174 289.96669 1020.822001020 .83063 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 -0.143322 -0.135646 0.189927 -0.220188 -0.284950 0.378500 0.422399 0.588274 -0.206131 0.055922 -0.094341 -0.257567 -0.213580 -0.484756 -0.679114 -0.541946 -0.583842 -0.713086 -0.596380 -0.452235 0.597654 0.529947 0.185524 0.170527 0.175667 0.179883 0.168538 0.253260 0.174050 0.173666 0.173860 0.176653 0.161227 0.170589 0.170936 0.170973 0.168507 0.170601 -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 -0.143322 -0.135646 0.189927 0.033072 -0.284950 0.378500 0.422399 0.588274 -0.206131 0.241446 0.076186 -0.081900 -0.033697 -0.316217 -0.505065 -0.368280 -0.409983 -0.536433 -0.093628 0.057845 0.597654 0.529947 0.00000 -4.37813186e-02 1.22303589e+00 -1.07806988e+00 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0.648 1.807 1.937 16 0.653 1.794 1.872 17 0.666 1.753 1.689 18 0.672 1.734 1.616 19 0.682 1.704 1.513 20 0.697 1.660 1.377 21 0.720 1.596 1.212 22 0.724 1.583 1.183 23 0.755 1.500 1.015 24 0.761 1.482 0.984 25 0.771 1.458 0.942 26 0.775 1.446 0.923 27 0.781 1.430 0.897 28 0.788 1.414 0.872 29 0.793 1.399 0.850 30 0.836 1.296 0.712 31 0.851 1.260 0.669 32 0.891 1.170 0.573 33 0.945 1.057 0.471 0.413115e+26 25.616071 58.983183 0.503808e+10 9.702265 22.340290 0.100000e+01 0.000000 0.000000 0.345531e+09 8.538487 19.660592 0.237312e+08 7.375320 16.982301 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1113 3.1086 -2.7402 4.1454 -170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622 -12.7540 8.9088 3.8452 -4.0693 -1.9610 -12.6622 -12.5613 -52.4732 -39.9444 4.7688 13.9621 5.2709 -2.6531 -26.2813 -57.1525 -7.2769 -9796.1429 -3963.4880 -1438.2379 65.5813 -124.6718 -53.5763 -149.5944 -2.1359 78.0008 -2248.8817 -1760.7662 -890.1374 4.7219 44.4193 25.8443 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6031.7311969 2.777E-9 2.861E-6 0.2902968 0.3121672 -6031.4190298 -6031.4180856 -6031.4965911 -9.4990581,5.4499455,4.0491126,1.1685286,-3.0735745,9.5866904 C01 [X(C17H16Br2O3)] -0.140255 1.1289353 1.1686753 -0.6504222 0.30254 -0.1897441 0.3169607 -0.2505693 0.1261104 -0.2036777 0.1332047 -0.1753169 -0.6605303 -0.333721 0.1238572 -0.3467453 -0.291592 0.0543815 0.1380026 0.0591773 -0.107672 -0.4970476 -0.1217704 -0.2676194 -0.0969632 -1.1565021 -0.5219734 -0.3614766 -0.5796646 -1.9871471 -0.827294 -0.1090225 -0.0536844 -0.1609462 -0.7056839 0.1383773 0.0652295 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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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; Gaussian 16 24-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 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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; 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 CONF12 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 2558.6924002334 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 -0.0451448168 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.428318 0.000000 6.507245 7.205357 0.000000 6.815221 6.807136 3.565570 0.000000 7.840984 7.595346 2.255393 2.677198 0.000000 6.238979 6.244829 2.391933 1.424936 2.425414 0.000000 4.708560 6.962454 2.774775 2.385903 3.538465 1.531519 0.000000 7.001741 4.710308 3.088428 2.416074 3.345080 1.536556 2.550327 0.000000 6.862710 6.997006 1.321521 2.406994 1.213580 1.553098 2.513276 2.538580 0.000000 7.420997 8.203808 1.479767 4.805304 2.763338 3.791342 4.182143 4.434201 2.415328 0.000000 4.178091 8.240226 3.639583 2.749621 4.042437 2.532793 1.396668 3.799750 3.280120 4.851088 0.000000 7.917855 4.178927 3.105219 3.560826 3.563407 2.586206 3.627783 1.394072 2.875296 4.155122 4.944792 0.000000 4.177003 6.668486 3.125300 3.650209 4.541615 2.551479 1.396474 2.933312 3.368468 4.463396 2.407379 3.742166 0.000000 7.113729 4.174577 4.410219 2.899740 4.573995 2.509030 3.118280 1.399926 3.829425 5.802728 4.214625 2.405658 3.353916 0.000000 2.875446 9.120600 4.571758 4.119840 5.310578 3.823124 2.426318 4.941225 4.495596 5.662604 1.393725 6.043558 2.788861 5.220188 0.000000 8.822394 2.873069 4.421087 4.697458 4.880479 3.862795 4.794948 2.427063 4.268242 5.357754 6.140027 1.396549 4.693284 2.786100 7.166661 0.000000 2.875453 7.719550 4.168148 4.772889 5.700656 3.835081 2.426107 4.305587 4.559053 5.328415 2.789709 5.098209 1.392706 4.549589 2.425488 5.963839 0.000000 8.097661 2.876628 5.421788 4.211020 5.663368 3.807706 4.414556 2.429274 4.963186 6.723128 5.559087 2.790742 4.383568 1.389942 6.476546 2.425190 5.494193 0.000000 7.619841 8.138240 2.380628 5.927393 4.142426 4.709644 4.911235 5.015547 3.589905 1.515259 5.740878 4.475771 4.759911 6.318568 6.359214 5.433180 5.479362 7.037980 0.000000 7.142559 9.570827 2.432723 5.246868 3.269950 4.454601 4.552112 5.455654 3.122092 1.518489 4.793399 5.452100 4.973551 6.760076 5.416287 6.736253 5.574064 7.836738 2.543866 0.000000 1.926120 8.874484 4.774850 4.941577 6.006760 4.312975 2.782444 5.126034 5.004599 5.858008 2.398574 6.088742 2.397849 5.341906 1.390595 7.074412 1.391210 6.432728 6.228487 5.765128 0.000000 8.887786 1.925253 5.407211 4.941386 5.772169 4.319859 5.095356 2.785056 5.120494 6.517159 6.378925 2.399715 4.945315 2.396356 7.335497 1.388179 6.120599 1.393634 6.639995 7.808309 7.208022 0.000000 8.391568 8.120098 2.080658 4.879396 2.465627 4.035522 4.765598 4.553968 2.541524 1.091425 5.467525 4.111910 5.200635 5.953215 6.435916 5.254737 6.206013 6.801298 2.160069 2.161782 6.746870 6.488630 0.000000 5.017141 8.684955 3.982431 2.425179 3.781206 2.724389 2.151907 4.134169 3.330233 5.085079 1.082181 5.301737 3.390807 4.568874 2.141832 6.542179 3.871871 5.953965 6.189347 4.901675 3.377547 6.798704 5.547125 0.000000 8.130503 5.003564 2.509711 3.889991 3.090488 2.831232 3.886503 2.162692 2.503691 3.276631 5.141542 1.082492 4.041196 3.398432 6.240873 2.130879 5.362100 3.872895 3.581523 4.671812 6.314907 3.369536 3.132010 5.457773 0.000000 5.011862 5.806628 3.111412 4.026013 4.689023 2.762372 2.156466 2.595355 3.489398 4.409187 3.394093 3.087157 1.082937 3.051124 3.871721 3.861514 2.136613 3.829733 4.466798 5.213060 3.374661 4.163623 5.072347 4.293796 3.437772 0.000000 6.653409 5.015890 4.863221 2.703452 4.901419 2.675495 2.964705 2.153184 4.184708 6.312909 3.773865 3.388872 3.359183 1.083580 4.702555 3.869670 4.376208 2.139374 6.944347 7.077197 4.940811 3.377523 6.536844 4.071776 4.299926 3.369373 0.000000 7.703394 6.904684 3.700474 0.968504 2.246102 1.953249 3.199989 2.731951 2.402492 4.752124 3.584575 3.597608 4.431172 3.362778 4.973005 4.714985 5.618171 4.534177 5.966166 5.241622 5.822137 5.086289 4.611056 3.133981 3.793219 4.688515 3.357161 0.000000 2.986968 10.118303 5.422560 4.748545 5.941732 4.683255 3.405383 5.892578 5.274601 6.400164 2.151247 7.031122 3.871610 6.134252 1.082757 8.180274 3.408335 7.411823 7.178901 5.942014 2.157523 8.328924 7.153709 2.465286 7.204132 4.954477 5.521272 5.555276 0.000000 9.622388 2.985338 4.871139 5.614773 5.392147 4.736150 5.684180 3.404635 4.872496 5.559391 7.042783 2.152512 5.512746 3.868635 8.055264 1.082549 6.747144 3.408570 5.442107 7.026314 7.910505 2.155590 5.356884 7.447410 2.445479 4.611983 4.952207 5.533607 9.080083 0.000000 2.986845 7.777705 4.810677 5.732199 6.552122 4.700563 3.405066 4.928242 5.370476 5.868798 3.872362 5.544162 2.150483 5.098725 3.408206 6.235240 1.082661 5.835861 5.748606 6.195777 2.158085 6.352002 6.783616 4.954530 5.813640 2.457406 5.022274 6.556800 4.305958 6.933419 0.000000 8.415302 2.988350 6.421247 4.884562 6.615426 4.658212 5.109123 3.408762 5.929146 7.759722 6.128142 3.873454 5.039908 2.149215 6.941658 3.407587 5.997252 1.082719 8.072145 8.824447 6.869651 2.160180 7.862918 6.514807 4.955606 4.564241 2.464017 5.261543 7.822810 4.306018 6.284998 0.000000 8.042626 7.238575 2.623069 5.948406 4.320292 4.674823 5.042159 4.638287 3.716632 2.162076 6.074946 3.850247 4.788094 5.896837 6.780235 4.613963 5.643829 6.432287 1.092558 3.487441 6.576031 5.866926 2.485644 6.564428 2.950336 4.264372 6.652811 5.959921 7.688264 4.494384 5.834883 7.474280 0.000000 6.779934 8.380182 2.632224 6.127561 4.701571 4.841484 4.699393 5.207907 3.949118 2.159128 5.462119 4.844073 4.322615 6.406335 5.860174 5.793632 4.803511 7.158153 1.093535 2.790595 5.551153 6.874547 3.068429 6.054667 4.116952 4.095973 6.943021 6.330709 6.679954 5.899786 4.961791 8.135700 1.777659 0.000000 8.444330 8.994764 3.345183 6.856951 4.821233 5.709116 5.943739 6.039561 4.467819 2.143058 6.685965 5.420056 5.824341 7.364811 7.265995 6.311991 6.472052 8.053700 1.093044 2.806053 7.155353 7.575889 2.513483 7.071302 4.453987 5.549094 8.006371 6.814599 8.019742 6.194906 6.704839 9.100110 1.772753 1.774351 0.000000 7.250073 9.764399 2.698201 4.737289 2.775710 4.223638 4.424757 5.410400 2.910112 2.166412 4.459915 5.587878 5.133234 6.669599 5.198784 6.938111 5.787841 7.838082 3.487325 1.091882 5.803881 7.935902 2.493217 4.335932 4.893512 5.507951 6.879138 4.661204 5.609644 7.325863 6.554308 8.792852 4.311918 3.782606 3.805609 0.000000 6.233994 9.801658 2.682403 5.468858 3.946276 4.596445 4.323440 5.645076 3.527259 2.158025 4.445929 5.775267 4.565599 6.855225 4.809457 7.051255 4.917521 7.962355 2.780666 1.093560 5.022508 8.029705 3.067487 4.715056 5.110153 4.914673 7.085297 5.649098 5.311541 7.409571 5.484533 8.900082 3.777358 2.580310 3.142511 1.778947 0.000000 8.008409 10.349012 3.384384 6.254592 4.064007 5.492120 5.641917 6.420461 4.086103 2.146266 5.865464 6.274983 6.009545 7.758330 6.431483 7.497263 6.560476 8.781968 2.812566 1.093356 6.747354 8.649797 2.511176 5.936284 5.396161 6.188719 8.124800 6.163486 6.898471 7.666035 7.110996 9.794438 3.808072 3.164048 2.632687 1.771446 1.775454 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:-4.9483,-2.3034,-.5776;5.4576,-1.6202,-.5772;-.4942,2.4392,-.4602;.0705,.9224,2.7169;.0898,3.3226,1.5311;.0626,.9092,1.292;-1.1432,.0778,.8444;1.3934,.3343,.7826;-.1194,2.3728,.8053;-.7091,3.7672,-1.0766;-2.3023,.0653,1.6235;2.2336,.9974,-.1106;-1.1319,-.6189,-.3658;1.7804,-.9195,1.2705;-3.432,-.6393,1.2112;3.4412,.4256,-.5169;-2.2532,-1.3248,-.7947;2.9777,-1.5049,.876;-.5001,3.5563,-2.5624;-2.103,4.2466,-.7117;-3.393,-1.3267,.003;3.7972,-.8208,-.0199;.05,4.4367,-.6681;-2.3288,.6048,2.5613;1.9701,1.9671,-.513;-.2467,-.6168,-.9897;1.1388,-1.4453,1.9677;.5749,1.6977,3.004;-4.3224,-.6458,1.8271;4.084,.9539,-1.2095;-2.2298,-1.8629,-1.7338;3.262,-2.4763,1.2603;.5072,3.1857,-2.7668;-1.2262,2.84,-2.9566;-.6311,4.5065,-3.0866;-2.215,4.3445,.37;-2.8559,3.547,-1.0853;-2.2817,5.2251,-1.1656; 0.2223657 0.0854846 0.0703625 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= 1.27D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.43D-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= 636 635 635 636 636 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73119693235 -6031.73119693 1 6.021776201098e+03 -1.948091836550e+04 4.868768431722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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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0.41814 0.42158 0.42466 0.42779 0.43374 0.43806 0.45025 0.45467 0.45938 0.46875 0.47218 0.48723 0.49043 0.49201 0.49456 0.50466 0.51274 0.51621 0.52024 0.52473 0.53432 0.53684 0.54176 0.55014 0.55630 0.55699 0.56620 0.57048 0.57474 0.58634 0.58698 0.59232 0.59487 0.60194 0.60471 0.60955 0.61579 0.61715 0.62304 0.62853 0.63289 0.64312 0.65115 0.65521 0.65806 0.66564 0.66898 0.67283 0.67809 0.68456 0.69042 0.69330 0.69884 0.70197 0.70541 0.70881 0.71295 0.72045 0.72151 0.72772 0.73228 0.73633 0.74084 0.74441 0.74873 0.75174 0.75334 0.75859 0.76862 0.77256 0.77407 0.78658 0.79535 0.80146 0.80482 0.81131 0.81753 0.82713 0.83397 0.83879 0.84726 0.85923 0.87466 0.87905 0.87997 0.88471 0.88982 0.89457 0.90746 0.90935 0.91569 0.92095 0.93456 0.94465 0.95045 0.97240 0.98701 0.99650 0.99878 1.00526 1.01588 1.01867 1.02780 1.03939 1.05460 1.06248 1.06978 1.07516 1.08274 1.08629 1.09384 1.10299 1.11252 1.12030 1.12768 1.14753 1.16443 1.16990 1.17852 1.19554 1.20458 1.22809 1.23732 1.25020 1.25922 1.26435 1.27877 1.28374 1.30115 1.31666 1.32555 1.32651 1.33556 1.34947 1.37040 1.37635 1.43089 1.43288 1.44179 1.46392 1.47086 1.47364 1.48090 1.48765 1.49762 1.49888 1.52545 1.52677 1.53052 1.54044 1.54482 1.55505 1.56113 1.56366 1.57175 1.57619 1.58221 1.59027 1.59606 1.60487 1.61022 1.61779 1.62047 1.62691 1.64627 1.65251 1.66263 1.66634 1.67424 1.68408 1.68652 1.69612 1.71140 1.72053 1.72618 1.75416 1.75948 1.77863 1.78571 1.79274 1.80281 1.80986 1.81479 1.82581 1.83770 1.84721 1.85618 1.86136 1.89704 1.90620 1.91230 1.91533 1.92314 1.92605 1.93368 1.94419 1.94890 1.95770 1.96318 1.97136 1.97661 1.98326 1.99032 1.99185 1.99505 2.00362 2.02103 2.03177 2.03764 2.06038 2.07156 2.07557 2.08218 2.09349 2.10586 2.11049 2.11594 2.12525 2.13222 2.14493 2.17081 2.17450 2.18258 2.20047 2.23288 2.24987 2.27688 2.28240 2.29160 2.30303 2.31759 2.32592 2.35214 2.36049 2.37046 2.37344 2.38082 2.40201 2.41909 2.42450 2.43720 2.44810 2.45911 2.48766 2.50844 2.51510 2.53208 2.53750 2.57181 2.59975 2.61601 2.62412 2.63324 2.64734 2.66188 2.66926 2.68032 2.69471 2.70006 2.71053 2.71279 2.71705 2.72294 2.72678 2.72885 2.74117 2.74432 2.75639 2.76649 2.76876 2.77743 2.79834 2.81014 2.81798 2.82188 2.82935 2.83038 2.85290 2.86268 2.87585 2.88383 2.91384 2.92876 2.93112 2.93781 2.94297 2.94397 2.94739 2.97474 2.99067 2.99410 3.01492 3.04343 3.05306 3.07625 3.08668 3.09157 3.11766 3.13683 3.14922 3.16553 3.18594 3.20101 3.21897 3.24131 3.25619 3.29430 3.32861 3.36340 3.38472 3.40735 3.41203 3.42326 3.45672 3.47925 3.50663 3.52231 3.59708 3.61390 3.62948 3.67091 3.68054 3.72464 3.77719 3.79078 3.80310 3.84343 3.84772 3.85932 3.91860 3.98613 3.99704 4.00069 4.12145 4.13636 4.14139 4.14249 4.14375 4.14808 4.16125 4.17362 4.19497 4.19795 4.21269 4.22040 4.22163 4.27541 4.33508 4.37655 4.38242 4.39858 4.57255 4.57428 4.84543 4.84739 5.12068 5.14916 5.17671 5.23788 5.36741 5.48497 5.60868 5.73378 5.89708 6.75620 6.76432 7.56185 7.56325 7.67205 7.67799 7.73966 7.74402 23.54299 23.59289 23.78583 23.81879 23.89319 23.93051 23.94216 23.96373 23.96639 23.98880 23.99333 24.05635 24.06587 24.09202 24.09864 24.17672 24.18183 48.01251 48.01942 49.93856 49.96942 50.03481 289.75974 289.76102 289.87128 289.87722 289.96174 289.96669 1020.822001020 .83063 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 -0.143322 -0.135646 0.189927 -0.220188 -0.284950 0.378500 0.422399 0.588275 -0.206131 0.055922 -0.094341 -0.257567 -0.213580 -0.484756 -0.679114 -0.541946 -0.583842 -0.713086 -0.596380 -0.452235 0.597654 0.529947 0.185524 0.170527 0.175667 0.179883 0.168538 0.253260 0.174050 0.173666 0.173860 0.176653 0.161227 0.170589 0.170936 0.170973 0.168507 0.170601 -0.00000 -0.1113 3.1086 -2.7402 4.1454 -170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622 -12.7540 8.9088 3.8452 -4.0693 -1.9610 -12.6622 -12.5612 -52.4732 -39.9444 4.7688 13.9621 5.2709 -2.6531 -26.2813 -57.1525 -7.2769 -9796.1429 -3963.4880 -1438.2379 65.5812 -124.6719 -53.5763 -149.5943 -2.1359 78.0008 -2248.8817 -1760.7662 -890.1374 4.7219 44.4193 25.8443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-24T00:00:00.000 0 Wavefunction Bromopropylate CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7311969 RMSD=3.555e-09 Dipole=-0.1402545,1.1289353,1.1686752 Quadrupole=-9.4990591,5.449946,4.0491131,1.1685272,-3.0735731,9.5866896 PG=C01 [X(C17H16Br2O3)] 0 5.0454880739 -1.7631139128 0.7748604933 0 -5.3537713038 -1.9329299936 0.0156639939 0 0.2132373939 2.5938850089 0.6740933137 0 0.0109684805 1.3047115813 -2.6441004688 0 -0.3026969551 3.5887533926 -1.2831617855 0 -0.0814611704 1.1740764421 -1.2281792536 0 1.1575802481 0.4095753906 -0.7529251709 0 -1.3897189453 0.4523746363 -0.8695550487 0 -0.0633376464 2.6022324588 -0.6181347686 0 0.2666847527 3.8793031592 1.4052245971 0 2.3658402708 0.556222999 -1.4379673994 0 -2.3461649595 0.9683778041 0.0035939998 0 1.1211029188 -0.3836697377 0.3958003609 0 -1.6297762745 -0.7840356766 -1.4806646232 0 3.5205475468 -0.0856771152 -0.9940239441 0 -3.5249573638 0.2683233204 0.2695302183 0 2.2665212269 -1.0289003883 0.8555000926 0 -2.7963489179 -1.4957567299 -1.2266971363 0 -0.0283779819 3.5295887575 2.8497474785 0 1.6356628311 4.499364856 1.1878947303 0 3.4559903432 -0.8717188024 0.1512816324 0 -3.7342334169 -0.9573765849 -0.3476438247 0 -0.5170978324 4.516152857 0.9913223203 0 2.4116235204 1.1719480251 -2.3267317423 0 -2.1978260462 1.9196879511 0.4983602422 0 0.1970445361 -0.5054760117 0.9471918875 0 -0.8967024043 -1.1961423425 -2.1639774112 0 -0.5376376738 2.0574470308 -2.9094702312 0 4.4497527416 0.0315368632 -1.5373476856 0 -4.2591260665 0.6831923202 0.9483467919 0 2.2234760979 -1.6431630623 1.7459962116 0 -2.9664805708 -2.4519346986 -1.705298883 0 -1.0112986659 3.0623769211 2.9459908338 0 0.7277329752 2.8446075143 3.2433410875 0 -0.0185873255 4.4405625698 3.4537135504 0 1.8153273139 4.6953953115 0.1288864472 0 2.4183780098 3.8348950222 1.5643381539 0 1.6953123198 5.4481685382 1.7279326853 Gaussian 16 24-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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; 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 CONF12 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 2558.6924002334 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 -0.0451448168 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.428318 0.000000 6.507245 7.205357 0.000000 6.815221 6.807136 3.565570 0.000000 7.840984 7.595346 2.255393 2.677198 0.000000 6.238979 6.244829 2.391933 1.424936 2.425414 0.000000 4.708560 6.962454 2.774775 2.385903 3.538465 1.531519 0.000000 7.001741 4.710308 3.088428 2.416074 3.345080 1.536556 2.550327 0.000000 6.862710 6.997006 1.321521 2.406994 1.213580 1.553098 2.513276 2.538580 0.000000 7.420997 8.203808 1.479767 4.805304 2.763338 3.791342 4.182143 4.434201 2.415328 0.000000 4.178091 8.240226 3.639583 2.749621 4.042437 2.532793 1.396668 3.799750 3.280120 4.851088 0.000000 7.917855 4.178927 3.105219 3.560826 3.563407 2.586206 3.627783 1.394072 2.875296 4.155122 4.944792 0.000000 4.177003 6.668486 3.125300 3.650209 4.541615 2.551479 1.396474 2.933312 3.368468 4.463396 2.407379 3.742166 0.000000 7.113729 4.174577 4.410219 2.899740 4.573995 2.509030 3.118280 1.399926 3.829425 5.802728 4.214625 2.405658 3.353916 0.000000 2.875446 9.120600 4.571758 4.119840 5.310578 3.823124 2.426318 4.941225 4.495596 5.662604 1.393725 6.043558 2.788861 5.220188 0.000000 8.822394 2.873069 4.421087 4.697458 4.880479 3.862795 4.794948 2.427063 4.268242 5.357754 6.140027 1.396549 4.693284 2.786100 7.166661 0.000000 2.875453 7.719550 4.168148 4.772889 5.700656 3.835081 2.426107 4.305587 4.559053 5.328415 2.789709 5.098209 1.392706 4.549589 2.425488 5.963839 0.000000 8.097661 2.876628 5.421788 4.211020 5.663368 3.807706 4.414556 2.429274 4.963186 6.723128 5.559087 2.790742 4.383568 1.389942 6.476546 2.425190 5.494193 0.000000 7.619841 8.138240 2.380628 5.927393 4.142426 4.709644 4.911235 5.015547 3.589905 1.515259 5.740878 4.475771 4.759911 6.318568 6.359214 5.433180 5.479362 7.037980 0.000000 7.142559 9.570827 2.432723 5.246868 3.269950 4.454601 4.552112 5.455654 3.122092 1.518489 4.793399 5.452100 4.973551 6.760076 5.416287 6.736253 5.574064 7.836738 2.543866 0.000000 1.926120 8.874484 4.774850 4.941577 6.006760 4.312975 2.782444 5.126034 5.004599 5.858008 2.398574 6.088742 2.397849 5.341906 1.390595 7.074412 1.391210 6.432728 6.228487 5.765128 0.000000 8.887786 1.925253 5.407211 4.941386 5.772169 4.319859 5.095356 2.785056 5.120494 6.517159 6.378925 2.399715 4.945315 2.396356 7.335497 1.388179 6.120599 1.393634 6.639995 7.808309 7.208022 0.000000 8.391568 8.120098 2.080658 4.879396 2.465627 4.035522 4.765598 4.553968 2.541524 1.091425 5.467525 4.111910 5.200635 5.953215 6.435916 5.254737 6.206013 6.801298 2.160069 2.161782 6.746870 6.488630 0.000000 5.017141 8.684955 3.982431 2.425179 3.781206 2.724389 2.151907 4.134169 3.330233 5.085079 1.082181 5.301737 3.390807 4.568874 2.141832 6.542179 3.871871 5.953965 6.189347 4.901675 3.377547 6.798704 5.547125 0.000000 8.130503 5.003564 2.509711 3.889991 3.090488 2.831232 3.886503 2.162692 2.503691 3.276631 5.141542 1.082492 4.041196 3.398432 6.240873 2.130879 5.362100 3.872895 3.581523 4.671812 6.314907 3.369536 3.132010 5.457773 0.000000 5.011862 5.806628 3.111412 4.026013 4.689023 2.762372 2.156466 2.595355 3.489398 4.409187 3.394093 3.087157 1.082937 3.051124 3.871721 3.861514 2.136613 3.829733 4.466798 5.213060 3.374661 4.163623 5.072347 4.293796 3.437772 0.000000 6.653409 5.015890 4.863221 2.703452 4.901419 2.675495 2.964705 2.153184 4.184708 6.312909 3.773865 3.388872 3.359183 1.083580 4.702555 3.869670 4.376208 2.139374 6.944347 7.077197 4.940811 3.377523 6.536844 4.071776 4.299926 3.369373 0.000000 7.703394 6.904684 3.700474 0.968504 2.246102 1.953249 3.199989 2.731951 2.402492 4.752124 3.584575 3.597608 4.431172 3.362778 4.973005 4.714985 5.618171 4.534177 5.966166 5.241622 5.822137 5.086289 4.611056 3.133981 3.793219 4.688515 3.357161 0.000000 2.986968 10.118303 5.422560 4.748545 5.941732 4.683255 3.405383 5.892578 5.274601 6.400164 2.151247 7.031122 3.871610 6.134252 1.082757 8.180274 3.408335 7.411823 7.178901 5.942014 2.157523 8.328924 7.153709 2.465286 7.204132 4.954477 5.521272 5.555276 0.000000 9.622388 2.985338 4.871139 5.614773 5.392147 4.736150 5.684180 3.404635 4.872496 5.559391 7.042783 2.152512 5.512746 3.868635 8.055264 1.082549 6.747144 3.408570 5.442107 7.026314 7.910505 2.155590 5.356884 7.447410 2.445479 4.611983 4.952207 5.533607 9.080083 0.000000 2.986845 7.777705 4.810677 5.732199 6.552122 4.700563 3.405066 4.928242 5.370476 5.868798 3.872362 5.544162 2.150483 5.098725 3.408206 6.235240 1.082661 5.835861 5.748606 6.195777 2.158085 6.352002 6.783616 4.954530 5.813640 2.457406 5.022274 6.556800 4.305958 6.933419 0.000000 8.415302 2.988350 6.421247 4.884562 6.615426 4.658212 5.109123 3.408762 5.929146 7.759722 6.128142 3.873454 5.039908 2.149215 6.941658 3.407587 5.997252 1.082719 8.072145 8.824447 6.869651 2.160180 7.862918 6.514807 4.955606 4.564241 2.464017 5.261543 7.822810 4.306018 6.284998 0.000000 8.042626 7.238575 2.623069 5.948406 4.320292 4.674823 5.042159 4.638287 3.716632 2.162076 6.074946 3.850247 4.788094 5.896837 6.780235 4.613963 5.643829 6.432287 1.092558 3.487441 6.576031 5.866926 2.485644 6.564428 2.950336 4.264372 6.652811 5.959921 7.688264 4.494384 5.834883 7.474280 0.000000 6.779934 8.380182 2.632224 6.127561 4.701571 4.841484 4.699393 5.207907 3.949118 2.159128 5.462119 4.844073 4.322615 6.406335 5.860174 5.793632 4.803511 7.158153 1.093535 2.790595 5.551153 6.874547 3.068429 6.054667 4.116952 4.095973 6.943021 6.330709 6.679954 5.899786 4.961791 8.135700 1.777659 0.000000 8.444330 8.994764 3.345183 6.856951 4.821233 5.709116 5.943739 6.039561 4.467819 2.143058 6.685965 5.420056 5.824341 7.364811 7.265995 6.311991 6.472052 8.053700 1.093044 2.806053 7.155353 7.575889 2.513483 7.071302 4.453987 5.549094 8.006371 6.814599 8.019742 6.194906 6.704839 9.100110 1.772753 1.774351 0.000000 7.250073 9.764399 2.698201 4.737289 2.775710 4.223638 4.424757 5.410400 2.910112 2.166412 4.459915 5.587878 5.133234 6.669599 5.198784 6.938111 5.787841 7.838082 3.487325 1.091882 5.803881 7.935902 2.493217 4.335932 4.893512 5.507951 6.879138 4.661204 5.609644 7.325863 6.554308 8.792852 4.311918 3.782606 3.805609 0.000000 6.233994 9.801658 2.682403 5.468858 3.946276 4.596445 4.323440 5.645076 3.527259 2.158025 4.445929 5.775267 4.565599 6.855225 4.809457 7.051255 4.917521 7.962355 2.780666 1.093560 5.022508 8.029705 3.067487 4.715056 5.110153 4.914673 7.085297 5.649098 5.311541 7.409571 5.484533 8.900082 3.777358 2.580310 3.142511 1.778947 0.000000 8.008409 10.349012 3.384384 6.254592 4.064007 5.492120 5.641917 6.420461 4.086103 2.146266 5.865464 6.274983 6.009545 7.758330 6.431483 7.497263 6.560476 8.781968 2.812566 1.093356 6.747354 8.649797 2.511176 5.936284 5.396161 6.188719 8.124800 6.163486 6.898471 7.666035 7.110996 9.794438 3.808072 3.164048 2.632687 1.771446 1.775454 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:-4.9483,-2.3034,-.5776;5.4576,-1.6202,-.5772;-.4942,2.4392,-.4602;.0705,.9224,2.7169;.0898,3.3226,1.5311;.0626,.9092,1.292;-1.1432,.0778,.8444;1.3934,.3343,.7826;-.1194,2.3728,.8053;-.7091,3.7672,-1.0766;-2.3023,.0653,1.6235;2.2336,.9974,-.1106;-1.1319,-.6189,-.3658;1.7804,-.9195,1.2705;-3.432,-.6393,1.2112;3.4412,.4256,-.5169;-2.2532,-1.3248,-.7947;2.9777,-1.5049,.876;-.5001,3.5563,-2.5624;-2.103,4.2466,-.7117;-3.393,-1.3267,.003;3.7972,-.8208,-.0199;.05,4.4367,-.6681;-2.3288,.6048,2.5613;1.9701,1.9671,-.513;-.2467,-.6168,-.9897;1.1388,-1.4453,1.9677;.5749,1.6977,3.004;-4.3224,-.6458,1.8271;4.084,.9539,-1.2095;-2.2298,-1.8629,-1.7338;3.262,-2.4763,1.2603;.5072,3.1857,-2.7668;-1.2262,2.84,-2.9566;-.6311,4.5065,-3.0866;-2.215,4.3445,.37;-2.8559,3.547,-1.0853;-2.2817,5.2251,-1.1656; 0.2223657 0.0854846 0.0703625 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= 1.27D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.43D-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= 636 635 635 636 636 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73119693235 -6031.73119693 1 6.021776201098e+03 -1.948091836550e+04 4.868768431722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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 4.9750 249.21 0.0015 0.000 103 107 -0.15406 104 107 0.16499 104 108 -0.19229 105 107 -0.25105 105 110 0.12107 106 107 -0.18275 106 108 -0.17014 106 109 0.46769 106 110 -0.13737 -6031.54836787 2 Singlet-A 5.0290 246.54 0.0053 0.000 103 108 0.22419 103 109 0.10448 104 107 0.20799 105 107 0.37091 105 109 -0.28501 105 110 -0.14654 106 108 -0.24246 106 110 -0.21474 3 Singlet-A 5.1338 241.51 0.1570 0.000 105 107 -0.17985 105 108 -0.10199 106 107 0.57121 106 109 0.11418 106 110 -0.12303 106 112 -0.24479 4 Singlet-A 5.1939 238.71 0.0069 0.000 105 107 0.24138 105 108 -0.21083 105 109 0.26702 105 111 0.39552 105 112 -0.17248 106 108 -0.11685 106 109 0.13331 106 110 0.10369 106 111 0.24171 5 Singlet-A 5.2096 237.99 0.1342 0.000 105 107 -0.20104 105 111 -0.12764 105 112 -0.12729 106 107 0.18501 106 108 -0.33838 106 109 -0.14239 106 112 0.44859 106 113 -0.11062 6 Singlet-A 5.2385 236.68 0.0113 0.000 105 109 -0.15354 105 112 -0.10702 106 107 0.14584 106 108 0.48551 106 109 0.22609 106 112 0.34229 7 Singlet-A 5.3100 233.49 0.0147 0.000 105 107 -0.26976 105 108 0.24241 105 109 -0.27178 105 111 0.41692 105 112 -0.10024 106 109 -0.17020 106 111 0.20380 8 Singlet-A 5.4101 229.17 0.2074 0.000 103 107 -0.13482 105 107 0.13731 105 108 0.51660 105 109 0.30460 105 110 0.12065 106 107 0.11273 106 108 0.10939 106 110 -0.17411 9 Singlet-A 5.4947 225.64 0.0437 0.000 104 107 -0.12935 105 107 0.16997 105 108 0.18622 105 109 -0.25366 105 110 0.19781 106 109 0.16325 106 110 0.47391 10 Singlet-A 5.5402 223.79 0.0313 0.000 103 109 -0.10402 104 108 -0.16155 105 107 0.12232 105 108 -0.14390 105 109 -0.17685 105 110 0.51917 106 109 -0.23413 106 110 -0.18295 PT15995.600S 2024-08-24T01:41:30.000 -482.83452 -482.83322 -62.48736 -62.48606 -56.30766 -56.30635 -56.30387 -56.30374 -56.30258 -56.30245 -19.18120 -19.13921 -19.13392 -10.32125 -10.26930 -10.23974 -10.23909 -10.23770 -10.20068 -10.19882 -10.19290 -10.19253 -10.19160 -10.19066 -10.19052 -10.18906 -10.18751 -10.18651 -10.16216 -10.16101 -8.69701 -8.69571 -6.52824 -6.52692 -6.51562 -6.51530 -6.51433 -6.51402 -2.63920 -2.63788 -2.63560 -2.63539 -2.63429 -2.63408 -2.62534 -2.62534 -2.62407 -2.62406 -1.12828 -1.05455 -1.03407 -0.88920 -0.88309 -0.83200 -0.81190 -0.80554 -0.77051 -0.76760 -0.76452 -0.73536 -0.69797 -0.69575 -0.64536 -0.62962 -0.62681 -0.60641 -0.58993 -0.56460 -0.55574 -0.53949 -0.52324 -0.49543 -0.48730 -0.47915 -0.47302 -0.46578 -0.46479 -0.45439 -0.44418 -0.43892 -0.43848 -0.43605 -0.41282 -0.40324 -0.39862 -0.39654 -0.39397 -0.39016 -0.37475 -0.37292 -0.36741 -0.36464 -0.36323 -0.34932 -0.34385 -0.33222 -0.32161 -0.31844 -0.30970 -0.29777 -0.29754 -0.29630 -0.27478 -0.27012 -0.25263 -0.24846 -0.03844 -0.03548 -0.03358 -0.02437 -0.02019 -0.01898 -0.00855 -0.00076 0.00594 0.01384 0.01832 0.02808 0.02874 0.03475 0.03761 0.04095 0.04419 0.04790 0.04981 0.05329 0.05612 0.05944 0.06547 0.06928 0.07229 0.07530 0.07822 0.08083 0.08349 0.08805 0.09258 0.09559 0.10138 0.10211 0.10560 0.10952 0.11229 0.11475 0.11608 0.12004 0.12159 0.12284 0.13178 0.13420 0.13572 0.13770 0.14543 0.14588 0.15277 0.15385 0.15503 0.15717 0.16064 0.16574 0.16613 0.17175 0.17356 0.18038 0.18171 0.18617 0.18928 0.19106 0.19428 0.19563 0.19936 0.20243 0.20684 0.20907 0.21355 0.21448 0.21747 0.22124 0.22343 0.22418 0.22913 0.23068 0.23335 0.23516 0.23860 0.24082 0.24430 0.24774 0.24955 0.25393 0.25426 0.25647 0.26133 0.26292 0.26623 0.26847 0.27293 0.27748 0.28207 0.28398 0.28424 0.28815 0.29181 0.29794 0.29925 0.30414 0.30452 0.30520 0.31493 0.31896 0.32786 0.33473 0.33948 0.34602 0.35247 0.35981 0.36152 0.36493 0.37225 0.37713 0.38515 0.38866 0.39514 0.39994 0.40976 0.41192 0.41814 0.42158 0.42466 0.42779 0.43374 0.43806 0.45025 0.45467 0.45938 0.46875 0.47218 0.48723 0.49043 0.49201 0.49456 0.50466 0.51274 0.51621 0.52024 0.52473 0.53432 0.53684 0.54176 0.55014 0.55630 0.55699 0.56620 0.57048 0.57474 0.58634 0.58698 0.59232 0.59487 0.60194 0.60471 0.60955 0.61579 0.61715 0.62304 0.62853 0.63289 0.64312 0.65115 0.65521 0.65806 0.66564 0.66898 0.67283 0.67809 0.68456 0.69042 0.69330 0.69884 0.70197 0.70541 0.70881 0.71295 0.72045 0.72151 0.72772 0.73228 0.73633 0.74084 0.74441 0.74873 0.75174 0.75334 0.75859 0.76862 0.77256 0.77407 0.78658 0.79535 0.80146 0.80482 0.81131 0.81753 0.82713 0.83397 0.83879 0.84726 0.85923 0.87466 0.87905 0.87997 0.88471 0.88982 0.89457 0.90746 0.90935 0.91569 0.92095 0.93456 0.94465 0.95045 0.97240 0.98701 0.99650 0.99878 1.00526 1.01588 1.01867 1.02780 1.03939 1.05460 1.06248 1.06978 1.07516 1.08274 1.08629 1.09384 1.10299 1.11252 1.12030 1.12768 1.14753 1.16443 1.16990 1.17852 1.19554 1.20458 1.22809 1.23732 1.25020 1.25922 1.26435 1.27877 1.28374 1.30115 1.31666 1.32555 1.32651 1.33556 1.34947 1.37040 1.37635 1.43089 1.43288 1.44179 1.46392 1.47086 1.47364 1.48090 1.48765 1.49762 1.49888 1.52545 1.52677 1.53052 1.54044 1.54482 1.55505 1.56113 1.56366 1.57175 1.57619 1.58221 1.59027 1.59606 1.60487 1.61022 1.61779 1.62047 1.62691 1.64627 1.65251 1.66263 1.66634 1.67424 1.68408 1.68652 1.69612 1.71140 1.72053 1.72618 1.75416 1.75948 1.77863 1.78571 1.79274 1.80281 1.80986 1.81479 1.82581 1.83770 1.84721 1.85618 1.86136 1.89704 1.90620 1.91230 1.91533 1.92314 1.92605 1.93368 1.94419 1.94890 1.95770 1.96318 1.97136 1.97661 1.98326 1.99032 1.99185 1.99505 2.00362 2.02103 2.03177 2.03764 2.06038 2.07156 2.07557 2.08218 2.09349 2.10586 2.11049 2.11594 2.12525 2.13222 2.14493 2.17081 2.17450 2.18258 2.20047 2.23288 2.24987 2.27688 2.28240 2.29160 2.30303 2.31759 2.32592 2.35214 2.36049 2.37046 2.37344 2.38082 2.40201 2.41909 2.42450 2.43720 2.44810 2.45911 2.48766 2.50844 2.51510 2.53208 2.53750 2.57181 2.59975 2.61601 2.62412 2.63324 2.64734 2.66188 2.66926 2.68032 2.69471 2.70006 2.71053 2.71279 2.71705 2.72294 2.72678 2.72885 2.74117 2.74432 2.75639 2.76649 2.76876 2.77743 2.79834 2.81014 2.81798 2.82188 2.82935 2.83038 2.85290 2.86268 2.87585 2.88383 2.91384 2.92876 2.93112 2.93781 2.94297 2.94397 2.94739 2.97474 2.99067 2.99410 3.01492 3.04343 3.05306 3.07625 3.08668 3.09157 3.11766 3.13683 3.14922 3.16553 3.18594 3.20101 3.21897 3.24131 3.25619 3.29430 3.32861 3.36340 3.38472 3.40735 3.41203 3.42326 3.45672 3.47925 3.50663 3.52231 3.59708 3.61390 3.62948 3.67091 3.68054 3.72464 3.77719 3.79078 3.80310 3.84343 3.84772 3.85932 3.91860 3.98613 3.99704 4.00069 4.12145 4.13636 4.14139 4.14249 4.14375 4.14808 4.16125 4.17362 4.19497 4.19795 4.21269 4.22040 4.22163 4.27541 4.33508 4.37655 4.38242 4.39858 4.57255 4.57428 4.84543 4.84739 5.12068 5.14916 5.17671 5.23788 5.36741 5.48497 5.60868 5.73378 5.89708 6.75620 6.76432 7.56185 7.56325 7.67205 7.67799 7.73966 7.74402 23.54299 23.59289 23.78583 23.81879 23.89319 23.93051 23.94216 23.96373 23.96639 23.98880 23.99333 24.05635 24.06587 24.09202 24.09864 24.17672 24.18183 48.01251 48.01942 49.93856 49.96942 50.03481 289.75974 289.76102 289.87128 289.87722 289.96174 289.96669 1020.822001020 .83063 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 -0.143322 -0.135646 0.189927 -0.220188 -0.284950 0.378500 0.422399 0.588275 -0.206131 0.055922 -0.094341 -0.257567 -0.213580 -0.484756 -0.679114 -0.541946 -0.583842 -0.713086 -0.596380 -0.452235 0.597654 0.529947 0.185524 0.170527 0.175667 0.179883 0.168538 0.253260 0.174050 0.173666 0.173860 0.176653 0.161227 0.170589 0.170936 0.170973 0.168507 0.170601 -0.00000 -0.1113 3.1086 -2.7402 4.1454 -170.2771 -148.6143 -153.6779 -4.0693 -1.9610 -12.6622 -12.7540 8.9088 3.8452 -4.0693 -1.9610 -12.6622 -12.5612 -52.4732 -39.9444 4.7688 13.9621 5.2709 -2.6531 -26.2813 -57.1525 -7.2769 -9796.1429 -3963.4880 -1438.2379 65.5812 -124.6719 -53.5763 -149.5943 -2.1359 78.0008 -2248.8817 -1760.7662 -890.1374 4.7219 44.4193 25.8443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-24T00:00:00.000 0 Electronic spectrum Bromopropylate CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7311969 RMSD=3.171e-09 PG=C01 [X(C17H16Br2O3)] 0 5.0454880739 -1.7631139128 0.7748604933 0 -5.3537713038 -1.9329299936 0.0156639939 0 0.2132373939 2.5938850089 0.6740933137 0 0.0109684805 1.3047115813 -2.6441004688 0 -0.3026969551 3.5887533926 -1.2831617855 0 -0.0814611704 1.1740764421 -1.2281792536 0 1.1575802481 0.4095753906 -0.7529251709 0 -1.3897189453 0.4523746363 -0.8695550487 0 -0.0633376464 2.6022324588 -0.6181347686 0 0.2666847527 3.8793031592 1.4052245971 0 2.3658402708 0.556222999 -1.4379673994 0 -2.3461649595 0.9683778041 0.0035939998 0 1.1211029188 -0.3836697377 0.3958003609 0 -1.6297762745 -0.7840356766 -1.4806646232 0 3.5205475468 -0.0856771152 -0.9940239441 0 -3.5249573638 0.2683233204 0.2695302183 0 2.2665212269 -1.0289003883 0.8555000926 0 -2.7963489179 -1.4957567299 -1.2266971363 0 -0.0283779819 3.5295887575 2.8497474785 0 1.6356628311 4.499364856 1.1878947303 0 3.4559903432 -0.8717188024 0.1512816324 0 -3.7342334169 -0.9573765849 -0.3476438247 0 -0.5170978324 4.516152857 0.9913223203 0 2.4116235204 1.1719480251 -2.3267317423 0 -2.1978260462 1.9196879511 0.4983602422 0 0.1970445361 -0.5054760117 0.9471918875 0 -0.8967024043 -1.1961423425 -2.1639774112 0 -0.5376376738 2.0574470308 -2.9094702312 0 4.4497527416 0.0315368632 -1.5373476856 0 -4.2591260665 0.6831923202 0.9483467919 0 2.2234760979 -1.6431630623 1.7459962116 0 -2.9664805708 -2.4519346986 -1.705298883 0 -1.0112986659 3.0623769211 2.9459908338 0 0.7277329752 2.8446075143 3.2433410875 0 -0.0185873255 4.4405625698 3.4537135504 0 1.8153273139 4.6953953115 0.1288864472 0 2.4183780098 3.8348950222 1.5643381539 0 1.6953123198 5.4481685382 1.7279326853 Gaussian 16 24-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:5.0455,-1.7631,.7749;-5.3538,-1.9329,.0157;.2132,2.5939,.6741;.011,1.3047,-2.6441;-.3027,3.5888,-1.2832;-.0815,1.1741,-1.2282;1.1576,.4096,-.7529;-1.3897,.4524,-.8696;-.0633,2.6022,-.6181;.2667,3.8793,1.4052;2.3658,.5562,-1.438;-2.3462,.9684,.0036;1.1211,-.3837,.3958;-1.6298,-.784,-1.4807;3.5205,-.0857,-.994;-3.525,.2683,.2695;2.2665,-1.0289,.8555;-2.7963,-1.4958,-1.2267;-.0284,3.5296,2.8497;1.6357,4.4994,1.1879;3.456,-.8717,.1513;-3.7342,-.9574,-.3476;-.5171,4.5162,.9913;2.4116,1.1719,-2.3267;-2.1978,1.9197,.4984;.197,-.5055,.9472;-.8967,-1.1961,-2.164;-.5376,2.0574,-2.9095;4.4498,.0315,-1.5373;-4.2591,.6832,.9483;2.2235,-1.6432,1.746;-2.9665,-2.4519,-1.7053;-1.0113,3.0624,2.946;.7277,2.8446,3.2433;-.0186,4.4406,3.4537;1.8153,4.6954,.1289;2.4184,3.8349,1.5643;1.6953,5.4482,1.7279; 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 CONF12 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 2558.6924002334 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 -0.0451448168 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.428318 0.000000 6.507245 7.205357 0.000000 6.815221 6.807136 3.565570 0.000000 7.840984 7.595346 2.255393 2.677198 0.000000 6.238979 6.244829 2.391933 1.424936 2.425414 0.000000 4.708560 6.962454 2.774775 2.385903 3.538465 1.531519 0.000000 7.001741 4.710308 3.088428 2.416074 3.345080 1.536556 2.550327 0.000000 6.862710 6.997006 1.321521 2.406994 1.213580 1.553098 2.513276 2.538580 0.000000 7.420997 8.203808 1.479767 4.805304 2.763338 3.791342 4.182143 4.434201 2.415328 0.000000 4.178091 8.240226 3.639583 2.749621 4.042437 2.532793 1.396668 3.799750 3.280120 4.851088 0.000000 7.917855 4.178927 3.105219 3.560826 3.563407 2.586206 3.627783 1.394072 2.875296 4.155122 4.944792 0.000000 4.177003 6.668486 3.125300 3.650209 4.541615 2.551479 1.396474 2.933312 3.368468 4.463396 2.407379 3.742166 0.000000 7.113729 4.174577 4.410219 2.899740 4.573995 2.509030 3.118280 1.399926 3.829425 5.802728 4.214625 2.405658 3.353916 0.000000 2.875446 9.120600 4.571758 4.119840 5.310578 3.823124 2.426318 4.941225 4.495596 5.662604 1.393725 6.043558 2.788861 5.220188 0.000000 8.822394 2.873069 4.421087 4.697458 4.880479 3.862795 4.794948 2.427063 4.268242 5.357754 6.140027 1.396549 4.693284 2.786100 7.166661 0.000000 2.875453 7.719550 4.168148 4.772889 5.700656 3.835081 2.426107 4.305587 4.559053 5.328415 2.789709 5.098209 1.392706 4.549589 2.425488 5.963839 0.000000 8.097661 2.876628 5.421788 4.211020 5.663368 3.807706 4.414556 2.429274 4.963186 6.723128 5.559087 2.790742 4.383568 1.389942 6.476546 2.425190 5.494193 0.000000 7.619841 8.138240 2.380628 5.927393 4.142426 4.709644 4.911235 5.015547 3.589905 1.515259 5.740878 4.475771 4.759911 6.318568 6.359214 5.433180 5.479362 7.037980 0.000000 7.142559 9.570827 2.432723 5.246868 3.269950 4.454601 4.552112 5.455654 3.122092 1.518489 4.793399 5.452100 4.973551 6.760076 5.416287 6.736253 5.574064 7.836738 2.543866 0.000000 1.926120 8.874484 4.774850 4.941577 6.006760 4.312975 2.782444 5.126034 5.004599 5.858008 2.398574 6.088742 2.397849 5.341906 1.390595 7.074412 1.391210 6.432728 6.228487 5.765128 0.000000 8.887786 1.925253 5.407211 4.941386 5.772169 4.319859 5.095356 2.785056 5.120494 6.517159 6.378925 2.399715 4.945315 2.396356 7.335497 1.388179 6.120599 1.393634 6.639995 7.808309 7.208022 0.000000 8.391568 8.120098 2.080658 4.879396 2.465627 4.035522 4.765598 4.553968 2.541524 1.091425 5.467525 4.111910 5.200635 5.953215 6.435916 5.254737 6.206013 6.801298 2.160069 2.161782 6.746870 6.488630 0.000000 5.017141 8.684955 3.982431 2.425179 3.781206 2.724389 2.151907 4.134169 3.330233 5.085079 1.082181 5.301737 3.390807 4.568874 2.141832 6.542179 3.871871 5.953965 6.189347 4.901675 3.377547 6.798704 5.547125 0.000000 8.130503 5.003564 2.509711 3.889991 3.090488 2.831232 3.886503 2.162692 2.503691 3.276631 5.141542 1.082492 4.041196 3.398432 6.240873 2.130879 5.362100 3.872895 3.581523 4.671812 6.314907 3.369536 3.132010 5.457773 0.000000 5.011862 5.806628 3.111412 4.026013 4.689023 2.762372 2.156466 2.595355 3.489398 4.409187 3.394093 3.087157 1.082937 3.051124 3.871721 3.861514 2.136613 3.829733 4.466798 5.213060 3.374661 4.163623 5.072347 4.293796 3.437772 0.000000 6.653409 5.015890 4.863221 2.703452 4.901419 2.675495 2.964705 2.153184 4.184708 6.312909 3.773865 3.388872 3.359183 1.083580 4.702555 3.869670 4.376208 2.139374 6.944347 7.077197 4.940811 3.377523 6.536844 4.071776 4.299926 3.369373 0.000000 7.703394 6.904684 3.700474 0.968504 2.246102 1.953249 3.199989 2.731951 2.402492 4.752124 3.584575 3.597608 4.431172 3.362778 4.973005 4.714985 5.618171 4.534177 5.966166 5.241622 5.822137 5.086289 4.611056 3.133981 3.793219 4.688515 3.357161 0.000000 2.986968 10.118303 5.422560 4.748545 5.941732 4.683255 3.405383 5.892578 5.274601 6.400164 2.151247 7.031122 3.871610 6.134252 1.082757 8.180274 3.408335 7.411823 7.178901 5.942014 2.157523 8.328924 7.153709 2.465286 7.204132 4.954477 5.521272 5.555276 0.000000 9.622388 2.985338 4.871139 5.614773 5.392147 4.736150 5.684180 3.404635 4.872496 5.559391 7.042783 2.152512 5.512746 3.868635 8.055264 1.082549 6.747144 3.408570 5.442107 7.026314 7.910505 2.155590 5.356884 7.447410 2.445479 4.611983 4.952207 5.533607 9.080083 0.000000 2.986845 7.777705 4.810677 5.732199 6.552122 4.700563 3.405066 4.928242 5.370476 5.868798 3.872362 5.544162 2.150483 5.098725 3.408206 6.235240 1.082661 5.835861 5.748606 6.195777 2.158085 6.352002 6.783616 4.954530 5.813640 2.457406 5.022274 6.556800 4.305958 6.933419 0.000000 8.415302 2.988350 6.421247 4.884562 6.615426 4.658212 5.109123 3.408762 5.929146 7.759722 6.128142 3.873454 5.039908 2.149215 6.941658 3.407587 5.997252 1.082719 8.072145 8.824447 6.869651 2.160180 7.862918 6.514807 4.955606 4.564241 2.464017 5.261543 7.822810 4.306018 6.284998 0.000000 8.042626 7.238575 2.623069 5.948406 4.320292 4.674823 5.042159 4.638287 3.716632 2.162076 6.074946 3.850247 4.788094 5.896837 6.780235 4.613963 5.643829 6.432287 1.092558 3.487441 6.576031 5.866926 2.485644 6.564428 2.950336 4.264372 6.652811 5.959921 7.688264 4.494384 5.834883 7.474280 0.000000 6.779934 8.380182 2.632224 6.127561 4.701571 4.841484 4.699393 5.207907 3.949118 2.159128 5.462119 4.844073 4.322615 6.406335 5.860174 5.793632 4.803511 7.158153 1.093535 2.790595 5.551153 6.874547 3.068429 6.054667 4.116952 4.095973 6.943021 6.330709 6.679954 5.899786 4.961791 8.135700 1.777659 0.000000 8.444330 8.994764 3.345183 6.856951 4.821233 5.709116 5.943739 6.039561 4.467819 2.143058 6.685965 5.420056 5.824341 7.364811 7.265995 6.311991 6.472052 8.053700 1.093044 2.806053 7.155353 7.575889 2.513483 7.071302 4.453987 5.549094 8.006371 6.814599 8.019742 6.194906 6.704839 9.100110 1.772753 1.774351 0.000000 7.250073 9.764399 2.698201 4.737289 2.775710 4.223638 4.424757 5.410400 2.910112 2.166412 4.459915 5.587878 5.133234 6.669599 5.198784 6.938111 5.787841 7.838082 3.487325 1.091882 5.803881 7.935902 2.493217 4.335932 4.893512 5.507951 6.879138 4.661204 5.609644 7.325863 6.554308 8.792852 4.311918 3.782606 3.805609 0.000000 6.233994 9.801658 2.682403 5.468858 3.946276 4.596445 4.323440 5.645076 3.527259 2.158025 4.445929 5.775267 4.565599 6.855225 4.809457 7.051255 4.917521 7.962355 2.780666 1.093560 5.022508 8.029705 3.067487 4.715056 5.110153 4.914673 7.085297 5.649098 5.311541 7.409571 5.484533 8.900082 3.777358 2.580310 3.142511 1.778947 0.000000 8.008409 10.349012 3.384384 6.254592 4.064007 5.492120 5.641917 6.420461 4.086103 2.146266 5.865464 6.274983 6.009545 7.758330 6.431483 7.497263 6.560476 8.781968 2.812566 1.093356 6.747354 8.649797 2.511176 5.936284 5.396161 6.188719 8.124800 6.163486 6.898471 7.666035 7.110996 9.794438 3.808072 3.164048 2.632687 1.771446 1.775454 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:-4.9483,-2.3034,-.5776;5.4576,-1.6202,-.5772;-.4942,2.4392,-.4602;.0705,.9224,2.7169;.0898,3.3226,1.5311;.0626,.9092,1.292;-1.1432,.0778,.8444;1.3934,.3343,.7826;-.1194,2.3728,.8053;-.7091,3.7672,-1.0766;-2.3023,.0653,1.6235;2.2336,.9974,-.1106;-1.1319,-.6189,-.3658;1.7804,-.9195,1.2705;-3.432,-.6393,1.2112;3.4412,.4256,-.5169;-2.2532,-1.3248,-.7947;2.9777,-1.5049,.876;-.5001,3.5563,-2.5624;-2.103,4.2466,-.7117;-3.393,-1.3267,.003;3.7972,-.8208,-.0199;.05,4.4367,-.6681;-2.3288,.6048,2.5613;1.9701,1.9671,-.513;-.2467,-.6168,-.9897;1.1388,-1.4453,1.9677;.5749,1.6977,3.004;-4.3224,-.6458,1.8271;4.084,.9539,-1.2095;-2.2298,-1.8629,-1.7338;3.262,-2.4763,1.2603;.5072,3.1857,-2.7668;-1.2262,2.84,-2.9566;-.6311,4.5065,-3.0866;-2.215,4.3445,.37;-2.8559,3.547,-1.0853;-2.2817,5.2251,-1.1656; 0.2223657 0.0854846 0.0703625 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= 1.03D-06 NBF= 1054 NBsUse= 1047 1.00D-06 EigRej= 9.62D-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= 1159 1159 1159 1159 1159 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73598523154 -6031.79656688847 -0.060581656937 -6031.79653864220 0.000028246279 -6031.79685000314 -0.000311360944 -6031.79689249156 -0.000042488417 -6031.79689638308 -0.000003891520 -6031.79689682435 -0.000000441269 -6031.79689685262 -0.000000028276 -6031.79689685298 -0.000000000357 -6031.79689685352 -0.000000000538 -6031.79689685372 -0.000000000200 -6031.79689685409 -0.000000000377 -6031.79689685 12 6.021554941584e+03 -1.948109567542e+04 4.869101301231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546894764 LenY= 7545477474 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. PT14573.600S 2024-08-24T02:12:07.000 -482.83224 -482.83103 -62.48524 -62.48403 -56.30535 -56.30413 -56.30173 -56.30160 -56.30052 -56.30039 -19.18007 -19.13849 -19.13158 -10.31724 -10.26678 -10.23802 -10.23716 -10.23613 -10.19899 -10.19721 -10.19110 -10.19077 -10.18989 -10.18905 -10.18890 -10.18745 -10.18601 -10.18502 -10.16073 -10.15951 -8.69632 -8.69510 -6.52646 -6.52522 -6.51546 -6.51509 -6.51425 -6.51389 -2.63763 -2.63639 -2.63449 -2.63422 -2.63326 -2.63300 -2.62538 -2.62538 -2.62418 -2.62418 -1.12386 -1.05110 -1.03019 -0.88694 -0.88085 -0.82978 -0.80987 -0.80371 -0.76870 -0.76575 -0.76284 -0.73362 -0.69678 -0.69414 -0.64318 -0.62795 -0.62488 -0.60473 -0.58814 -0.56329 -0.55342 -0.53760 -0.52119 -0.49343 -0.48561 -0.47735 -0.47119 -0.46423 -0.46357 -0.45330 -0.44257 -0.43714 -0.43695 -0.43458 -0.41154 -0.40249 -0.39817 -0.39569 -0.39359 -0.38961 -0.37341 -0.37091 -0.36609 -0.36372 -0.36180 -0.34794 -0.34309 -0.33181 -0.32126 -0.31775 -0.30894 -0.29765 -0.29701 -0.29594 -0.27442 -0.26983 -0.25215 -0.24804 -0.03835 -0.03541 -0.03378 -0.02450 -0.01925 -0.01810 -0.00735 -0.00135 0.00525 0.01263 0.01726 0.02705 0.02819 0.03348 0.03657 0.03999 0.04329 0.04711 0.04894 0.05274 0.05525 0.05838 0.06463 0.06791 0.07117 0.07433 0.07649 0.07961 0.08224 0.08651 0.09063 0.09308 0.09929 0.10114 0.10390 0.10664 0.10982 0.11327 0.11456 0.11736 0.11905 0.12099 0.12871 0.13058 0.13260 0.13391 0.14193 0.14252 0.14902 0.15007 0.15229 0.15491 0.15666 0.16173 0.16269 0.16773 0.17122 0.17379 0.17656 0.18055 0.18545 0.18672 0.18850 0.19030 0.19342 0.19870 0.20276 0.20314 0.20659 0.20870 0.21346 0.21524 0.21617 0.21682 0.22097 0.22346 0.22682 0.22737 0.22901 0.23244 0.23487 0.23696 0.23831 0.24189 0.24548 0.25045 0.25248 0.25530 0.25861 0.26089 0.26522 0.26735 0.26884 0.26958 0.27383 0.27612 0.27878 0.28058 0.28485 0.28617 0.28746 0.29290 0.29622 0.30047 0.30375 0.30691 0.31286 0.31328 0.31799 0.32239 0.32590 0.33345 0.33473 0.33790 0.34032 0.34534 0.34858 0.35522 0.35847 0.35899 0.36884 0.36992 0.37237 0.37636 0.38461 0.38570 0.38795 0.39180 0.39749 0.39850 0.40358 0.40809 0.40942 0.41056 0.41858 0.41957 0.42609 0.42918 0.43118 0.43625 0.43889 0.44622 0.44820 0.45038 0.45633 0.45855 0.46272 0.46601 0.46779 0.47238 0.47555 0.47990 0.48329 0.48487 0.49002 0.49443 0.49900 0.50370 0.50530 0.51290 0.51694 0.51999 0.52313 0.52749 0.53111 0.53867 0.54506 0.54954 0.55271 0.55463 0.55961 0.56428 0.56613 0.57031 0.57285 0.57569 0.57988 0.58371 0.58599 0.59165 0.59312 0.59584 0.59816 0.59958 0.60287 0.60715 0.61034 0.61128 0.61559 0.61773 0.62007 0.62460 0.62690 0.63113 0.63872 0.64131 0.64453 0.64991 0.65691 0.65840 0.66185 0.66698 0.67429 0.67618 0.68134 0.68306 0.68903 0.69081 0.69812 0.69975 0.70530 0.71254 0.71298 0.71732 0.72244 0.72423 0.73378 0.73588 0.74118 0.74783 0.75419 0.75911 0.76267 0.76693 0.77732 0.78106 0.78185 0.79356 0.79806 0.80417 0.80704 0.81033 0.81233 0.81962 0.82846 0.83341 0.84104 0.84402 0.84737 0.85389 0.86225 0.87285 0.87964 0.88083 0.89100 0.89947 0.90303 0.91322 0.91694 0.92303 0.93085 0.93402 0.93822 0.93981 0.94722 0.94927 0.95495 0.96781 0.97479 0.97907 0.98457 0.98946 0.99513 1.00141 1.00304 1.00940 1.01551 1.01750 1.02319 1.02968 1.03554 1.04587 1.04925 1.05139 1.05894 1.06012 1.06780 1.07330 1.07586 1.07852 1.08100 1.08988 1.09095 1.09753 1.10104 1.10698 1.11417 1.11447 1.11485 1.12297 1.12697 1.13373 1.13905 1.14248 1.15364 1.15953 1.16380 1.16508 1.17293 1.17725 1.17866 1.18841 1.19086 1.19508 1.19788 1.20154 1.21036 1.21141 1.21819 1.21864 1.22620 1.22940 1.23140 1.23930 1.24287 1.24637 1.25246 1.25671 1.26032 1.26778 1.27027 1.27997 1.28414 1.28682 1.28819 1.29462 1.29660 1.30361 1.30616 1.30776 1.31600 1.32414 1.32736 1.33085 1.33783 1.33922 1.34853 1.35232 1.35485 1.35819 1.36469 1.36977 1.37749 1.37972 1.38127 1.38510 1.39448 1.40350 1.40793 1.40882 1.42113 1.42289 1.42830 1.42919 1.43250 1.43634 1.44448 1.44858 1.45429 1.45807 1.46744 1.47258 1.47927 1.48336 1.49185 1.50022 1.50414 1.50787 1.51317 1.51853 1.52304 1.52600 1.52839 1.53370 1.53946 1.54300 1.55237 1.55834 1.56042 1.57200 1.58148 1.58458 1.58951 1.59457 1.60918 1.61436 1.62249 1.62510 1.62768 1.63565 1.63955 1.64935 1.65249 1.66283 1.66306 1.66815 1.67001 1.68234 1.68970 1.69280 1.69621 1.69949 1.70443 1.72039 1.72201 1.72606 1.73207 1.73631 1.74939 1.75347 1.76049 1.76400 1.76856 1.77978 1.78486 1.79853 1.80760 1.81384 1.81936 1.82821 1.84152 1.84631 1.85648 1.86288 1.87857 1.89834 1.90679 1.91260 1.91719 1.93522 1.94612 1.95735 1.96549 1.96704 1.97790 1.98229 1.99192 2.00041 2.00339 2.00951 2.01543 2.01953 2.03544 2.03908 2.05471 2.06183 2.07180 2.07904 2.07973 2.09107 2.10298 2.11638 2.12158 2.13193 2.14319 2.15042 2.15708 2.16687 2.17047 2.18520 2.18864 2.19381 2.20794 2.22111 2.23966 2.24840 2.25532 2.26619 2.27987 2.28730 2.29448 2.31288 2.31716 2.32334 2.33421 2.34954 2.36170 2.36681 2.39243 2.39574 2.40729 2.42150 2.42887 2.43765 2.44623 2.45669 2.46623 2.48022 2.50412 2.51081 2.53194 2.54158 2.56198 2.57163 2.59760 2.60965 2.61908 2.63303 2.64092 2.65452 2.67356 2.68320 2.70356 2.72001 2.74326 2.75444 2.76892 2.77645 2.78074 2.78821 2.79786 2.80013 2.80888 2.81404 2.82533 2.83060 2.83562 2.84613 2.84684 2.85123 2.86168 2.87233 2.87600 2.88258 2.88842 2.89874 2.90374 2.91150 2.91931 2.92098 2.92972 2.93874 2.95435 2.95554 2.95685 2.96705 2.97713 2.99095 3.01095 3.01839 3.02683 3.04749 3.05188 3.05897 3.07281 3.08182 3.08397 3.09573 3.09955 3.10249 3.11764 3.12478 3.12870 3.13150 3.14281 3.14938 3.15719 3.18056 3.19121 3.19987 3.20963 3.21509 3.21970 3.22762 3.22925 3.23901 3.24223 3.24582 3.25565 3.25715 3.26223 3.27380 3.27622 3.28057 3.28652 3.29793 3.30699 3.31196 3.31747 3.33053 3.33643 3.35288 3.36700 3.37504 3.37757 3.38721 3.39414 3.39805 3.40721 3.41396 3.42280 3.42937 3.43340 3.44173 3.44305 3.44904 3.45128 3.46092 3.46575 3.47946 3.49362 3.50107 3.50425 3.50720 3.51446 3.51736 3.52472 3.53185 3.53789 3.55057 3.56618 3.57055 3.57706 3.58543 3.59255 3.60103 3.61475 3.61869 3.63035 3.63383 3.64040 3.66278 3.66549 3.67618 3.68435 3.68662 3.69417 3.70221 3.71244 3.73355 3.74437 3.74538 3.77584 3.78252 3.79423 3.80586 3.81556 3.81621 3.82956 3.83828 3.84958 3.85782 3.86289 3.86763 3.87764 3.88411 3.89079 3.90778 3.91901 3.93539 3.94362 3.95055 3.97171 3.97738 4.01914 4.01959 4.03191 4.04185 4.05274 4.07618 4.07866 4.10437 4.11881 4.13349 4.14312 4.15777 4.16271 4.18499 4.20959 4.21662 4.22353 4.23500 4.24249 4.25736 4.26482 4.28214 4.29906 4.30686 4.31163 4.31840 4.33164 4.33284 4.33709 4.34483 4.34934 4.35250 4.36113 4.36359 4.37425 4.37747 4.38902 4.40613 4.41896 4.42391 4.42811 4.43212 4.44246 4.44764 4.45790 4.47437 4.48694 4.49863 4.50842 4.52323 4.53825 4.54536 4.55240 4.55299 4.56123 4.56778 4.56934 4.57816 4.58478 4.59608 4.61930 4.62593 4.64461 4.66403 4.68974 4.69459 4.71012 4.71403 4.73902 4.75169 4.75882 4.78348 4.79918 4.84253 4.86104 4.87528 4.88493 4.90334 4.94410 4.95988 4.97547 5.00096 5.01139 5.03518 5.08370 5.14130 5.22515 5.23105 5.25257 5.26639 5.31213 5.32229 5.34798 5.37938 5.41961 5.42922 5.46036 5.47383 5.49740 5.51073 5.54321 5.56285 5.57094 5.58841 5.62591 5.63392 5.65173 5.69510 5.72362 5.73386 5.77758 5.78616 5.79117 5.80333 5.81331 5.83258 5.84864 5.85551 5.86863 5.88999 5.94556 5.95789 5.97331 5.99465 6.00450 6.05509 6.09735 6.14171 6.16742 6.18783 6.35248 6.36017 6.52433 6.58363 6.59978 6.61304 6.92088 6.95256 6.95847 7.09007 7.09299 7.11161 7.11511 7.14078 7.15613 7.16154 7.17232 7.17932 7.18526 7.19586 7.21998 7.22083 7.25494 7.27972 7.28755 7.29088 7.29406 7.29824 7.31177 7.31219 7.32880 7.34354 7.39599 7.40872 7.40897 7.41994 7.42844 7.43639 7.44489 7.45330 7.45819 7.47708 7.48787 7.49640 7.50123 7.52326 7.53387 7.57678 7.58768 7.60577 7.60650 7.62467 7.64211 7.64436 7.67004 7.69455 7.73408 7.75010 7.77807 7.78092 7.79803 7.80509 7.82639 7.83419 7.86170 7.86399 7.88564 7.89033 7.89353 7.90581 7.91662 7.94979 7.95416 7.96469 7.98547 7.99914 8.01193 8.05614 8.06233 8.09724 8.11128 8.14722 8.17747 8.21269 8.26618 8.29137 8.30310 8.31173 8.36352 8.37237 8.38290 8.43281 8.45616 8.45769 8.48468 8.51499 8.57521 8.70126 8.70368 8.70623 8.76621 8.76939 8.78270 8.78340 8.89040 8.93766 8.95019 8.96451 9.03260 9.03332 9.37385 9.38822 14.40380 14.46229 14.47156 14.49554 14.51597 14.54579 14.56620 14.64332 14.68824 14.78358 14.87947 14.96874 15.09886 15.15272 15.25747 24.00005 24.02606 24.24290 24.42825 24.44948 24.55889 24.95393 24.96056 24.96289 24.96519 25.12766 25.36693 25.37247 25.40244 25.40510 25.78918 25.79411 48.19643 48.19949 50.27876 50.32056 50.52057 289.80697 289.80835 290.00669 290.03765 290.36172 290.364931021 .04903 1021.05277 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 -0.158037 -0.155570 -0.289513 -0.809441 -0.812542 0.560763 0.630782 0.768718 0.663506 0.240794 -0.232306 -0.219490 -0.374296 -0.326058 -0.398892 -0.387442 -0.231291 -0.393053 -0.502644 -0.538435 0.148263 0.024948 0.167456 0.171132 0.167793 0.174580 0.159303 0.304406 0.157461 0.155760 0.156320 0.158731 0.156881 0.173848 0.165552 0.170011 0.181837 0.170166 -0.00000 -0.1410 3.0329 -2.6680 4.0419 -170.6529 -148.8428 -153.2524 -4.0006 -1.8384 -12.7105 -13.0702 8.7399 4.3303 -4.0006 -1.8384 -12.7105 -12.6086 -53.7125 -38.9029 5.0920 16.8633 6.8932 -2.4265 -26.4122 -56.1793 -6.6573 -9829.3634 -3965.6691 -1434.3071 65.5611 -117.5982 -50.2982 -145.7047 -2.1621 78.0225 -2256.1521 -1759.6745 -890.3889 0.5865 42.3611 25.7679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-24T00:00:00.000 0 Single Point Bromopropylate CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7968969 RMSD=2.162e-09 Dipole=-0.1240019,1.1026426,1.139086 Quadrupole=-9.7338359,5.311541,4.4222949,1.102117,-3.0337698,9.5836534 PG=C01 [X(C17H16Br2O3)] 0 5.0454880739 -1.7631139128 0.7748604933 0 -5.3537713038 -1.9329299936 0.0156639939 0 0.2132373939 2.5938850089 0.6740933137 0 0.0109684805 1.3047115813 -2.6441004688 0 -0.3026969551 3.5887533926 -1.2831617855 0 -0.0814611704 1.1740764421 -1.2281792536 0 1.1575802481 0.4095753906 -0.7529251709 0 -1.3897189453 0.4523746363 -0.8695550487 0 -0.0633376464 2.6022324588 -0.6181347686 0 0.2666847527 3.8793031592 1.4052245971 0 2.3658402708 0.556222999 -1.4379673994 0 -2.3461649595 0.9683778041 0.0035939998 0 1.1211029188 -0.3836697377 0.3958003609 0 -1.6297762745 -0.7840356766 -1.4806646232 0 3.5205475468 -0.0856771152 -0.9940239441 0 -3.5249573638 0.2683233204 0.2695302183 0 2.2665212269 -1.0289003883 0.8555000926 0 -2.7963489179 -1.4957567299 -1.2266971363 0 -0.0283779819 3.5295887575 2.8497474785 0 1.6356628311 4.499364856 1.1878947303 0 3.4559903432 -0.8717188024 0.1512816324 0 -3.7342334169 -0.9573765849 -0.3476438247 0 -0.5170978324 4.516152857 0.9913223203 0 2.4116235204 1.1719480251 -2.3267317423 0 -2.1978260462 1.9196879511 0.4983602422 0 0.1970445361 -0.5054760117 0.9471918875 0 -0.8967024043 -1.1961423425 -2.1639774112 0 -0.5376376738 2.0574470308 -2.9094702312 0 4.4497527416 0.0315368632 -1.5373476856 0 -4.2591260665 0.6831923202 0.9483467919 0 2.2234760979 -1.6431630623 1.7459962116 0 -2.9664805708 -2.4519346986 -1.705298883 0 -1.0112986659 3.0623769211 2.9459908338 0 0.7277329752 2.8446075143 3.2433410875 0 -0.0185873255 4.4405625698 3.4537135504 0 1.8153273139 4.6953953115 0.1288864472 0 2.4183780098 3.8348950222 1.5643381539 0 1.6953123198 5.4481685382 1.7279326853