Gaussian 09 GINC-KIMIK2152 CBGUSER 000151773 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.00979999999987 0 1 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3777.inp" -scrdir="/scratch/" chk=000151773.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151773 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 6 7 5 6 9 10 14 15 16 17 8 18 11 19 20 21 22 23 24 25 26 12 27 28 13 29 30 31 32 1.9489 1.4284 1.4294 1.4284 1.4294 1.5402 1.5404 1.541 1.5332 1.0973 1.0957 1.0956 1.0973 1.5192 1.0984 1.53 1.0967 1.0977 1.0952 1.0958 1.0959 1.0957 1.0957 1.0957 1.5309 1.0968 1.0973 1.5199 1.0976 1.0976 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 9 2 2 2 4 4 14 3 3 3 4 4 16 2 2 2 3 3 8 7 7 7 11 11 19 4 4 4 21 21 22 4 4 4 24 24 25 8 8 8 12 12 27 11 11 11 13 13 29 1 1 1 12 12 31 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 6 9 10 9 10 10 4 14 15 14 15 15 4 16 17 16 17 17 3 8 18 8 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 110.9038 110.9148 108.4053 109.5277 110.0903 109.5234 110.0759 109.203 110.7712 108.633 107.7405 111.3713 111.0114 107.1616 110.7712 107.7482 108.6083 111.0216 111.3692 107.1702 112.4259 107.7768 109.519 107.7732 109.7755 109.5036 111.4308 109.7168 109.722 110.349 109.126 106.364 112.0404 110.9658 110.9645 107.5405 107.5331 107.5954 111.1943 111.1544 111.1516 107.6715 107.6768 107.823 113.386 109.8227 109.3054 108.4854 108.8261 106.799 113.0342 108.8376 109.0631 109.7715 109.5699 106.3404 109.6714 106.5728 106.7921 111.9379 111.98 109.615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 7 7 7 6 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 2 2 2 3 3 3 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 7 7 7 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 14 15 3 8 18 4 16 17 2 8 18 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 56.8799 -65.7486 178.4785 -60.7774 -179.404 61.5416 -56.8438 -178.4601 65.7655 60.7644 179.3931 -61.4094 -52.8178 68.2044 -172.4731 66.636 -172.3418 -53.0193 -173.2765 -52.2543 67.0682 52.7998 172.4715 -68.1896 -66.6568 53.015 172.3538 173.2675 -67.0608 52.2781 -59.3925 60.8276 -179.6022 59.3712 179.5913 -60.8384 179.9792 -59.8008 59.7695 59.7193 179.6633 -60.2296 -59.7275 60.2165 -179.6764 -179.997 -60.053 60.0541 -179.2254 -56.7116 59.8021 59.2094 -178.2768 -61.7632 -60.1612 62.3526 178.8663 177.1308 -61.33 55.529 54.9812 176.5204 -66.6207 -61.5489 59.9903 176.8493 178.6326 -59.1297 56.4906 56.3474 178.5852 -65.7946 -59.4978 62.74 178.3602 178.0592 59.9897 -63.5721 56.3455 -61.724 174.7142 -60.0831 -178.1526 58.2856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 188 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 6188 LenP2D= 20534. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.21D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00230 0.00327 0.00361 0.00452 0.00502 0.00587 0.01205 0.02109 0.03613 0.03651 0.03742 0.03799 0.04235 0.04392 0.04781 0.04863 0.04918 0.04978 0.05192 0.05405 0.05472 0.05486 0.05495 0.05541 0.05577 0.05614 0.05851 0.06173 0.07673 0.08098 0.08175 0.08480 0.09220 0.09883 0.11641 0.11660 0.11993 0.12060 0.12211 0.12467 0.12922 0.14785 0.15062 0.15759 0.15996 0.16000 0.16000 0.16000 0.16004 0.16023 0.16301 0.17674 0.19994 0.21200 0.21894 0.22190 0.22273 0.23460 0.27416 0.27910 0.28278 0.29188 0.29507 0.29757 0.30227 0.31658 0.33718 0.33932 0.33959 0.33968 0.33985 0.34011 0.34040 0.34067 0.34099 0.34141 0.34152 0.34161 0.34162 0.34167 0.34207 0.34356 0.34417 0.34439 0.34843 0.35770 0.38759 0.39581 0.41189 RFO step: Lambda=-4.76929361D-08. 1 2 3 0.00140815 0.00000151 0.00000000 0.00000124 0.00000007 0.00000007 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 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 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 3.85396 2.79375 2.76421 2.79039 2.76872 2.93482 2.93531 2.92249 2.92183 2.10574 2.08366 2.08406 2.10606 2.87895 2.11717 2.91907 2.09022 2.08964 2.08365 2.09033 2.09042 2.09233 2.09036 2.09017 2.93064 2.09032 2.09768 2.88937 2.09110 2.09072 2.08111 2.08093 1.92803 1.92743 1.85938 1.92643 1.90756 1.92594 1.90670 1.93614 1.94894 1.90641 1.83759 1.91675 1.94667 1.90552 1.94743 1.83852 1.90771 1.94567 1.91747 1.90512 1.94215 1.88328 1.89263 1.89205 1.88569 1.96890 1.96915 1.88121 1.87950 1.92966 1.92619 1.87474 1.92896 1.93275 1.93376 1.89158 1.89109 1.88426 1.95119 1.93440 1.93362 1.88280 1.88297 1.87608 1.94395 1.90115 1.91292 1.92652 1.91204 1.86557 1.93766 1.91630 1.91358 1.91415 1.91354 1.86729 1.94339 1.82130 1.82300 1.96973 1.96935 1.92595 1.02038 -1.10314 3.13574 -1.04684 -3.12047 1.02484 -1.02480 -3.13870 1.09951 1.04996 3.11833 -1.02588 -0.95653 1.16100 -3.00728 1.13464 -3.03102 -0.91612 -3.01462 -0.89709 1.21781 0.95905 3.00935 -1.15960 -1.13243 0.91787 3.03210 3.01771 -1.21517 0.89906 -1.02411 1.07228 -3.12054 1.02643 3.12281 -1.07001 -3.14114 -1.04476 1.04561 1.00935 3.11056 -1.09153 -1.01885 1.08236 -3.11973 3.13744 -1.04454 1.03655 -3.08501 -0.94949 1.06824 1.09287 -3.05480 -1.03707 -0.99468 1.14084 -3.12462 -3.14051 -1.01154 1.02395 1.03458 -3.11964 -1.08415 -1.03708 1.09189 3.12738 3.13796 -1.02570 1.02101 1.02374 -3.13991 -1.09320 -1.02599 1.09354 3.14025 3.13132 1.08973 -1.10837 1.01052 -1.03107 3.05402 -1.03491 -3.07649 1.00859 -0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00008 -0.00011 -0.00010 -0.00004 0.00001 0.00002 0.00007 -0.00003 0.00011 0.00007 0.00007 0.00010 0.00010 0.00022 0.00003 0.00005 0.00002 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00002 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00011 0.00012 0.00002 -0.00005 0.00004 -0.00004 0.00004 -0.00001 0.00006 -0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00008 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00012 0.00001 -0.00001 -0.00006 -0.00011 -0.00002 -0.00013 0.00000 0.00009 0.00002 0.00005 -0.00005 -0.00003 -0.00006 0.00005 0.00005 0.00005 0.00003 -0.00007 -0.00005 0.00002 0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00008 -0.00001 -0.00003 0.00010 0.00006 -0.00006 -0.00005 -0.00002 0.00011 0.00013 0.00011 -0.00011 -0.00008 -0.00012 -0.00013 -0.00008 -0.00007 0.00018 0.00010 0.00014 0.00020 0.00020 0.00023 -0.00021 -0.00004 -0.00022 0.00018 0.00013 0.00009 0.00011 0.00007 0.00002 0.00010 0.00006 0.00001 -0.00021 -0.00020 -0.00024 -0.00013 -0.00012 -0.00017 -0.00012 -0.00011 -0.00016 0.00015 0.00016 0.00016 0.00011 0.00012 0.00013 0.00013 0.00014 0.00014 0.00011 0.00011 0.00008 0.00004 0.00004 0.00002 0.00007 0.00007 0.00005 0.00098 0.00098 0.00098 0.00087 0.00087 0.00086 0.00102 0.00102 0.00101 0.00077 0.00075 0.00073 0.00090 0.00087 0.00085 0.00077 0.00074 0.00072 0.00073 0.00071 0.00077 0.00076 0.00074 0.00080 0.00072 0.00069 0.00076 0.00005 -0.00011 0.00021 -0.00001 -0.00018 0.00015 0.00007 -0.00009 0.00023 -0.00012 -0.00004 -0.00005 -0.00003 0.00007 0.00007 0.00005 0.00006 -0.00002 0.00001 -0.00005 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00009 0.00000 -0.00002 0.00012 -0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00001 -0.00014 0.00004 0.00000 0.00002 -0.00001 0.00008 0.00002 0.00015 -0.00010 -0.00006 -0.00002 0.00001 -0.00003 0.00002 0.00013 -0.00002 -0.00011 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00006 -0.00007 0.00005 -0.00005 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00005 0.00005 -0.00010 0.00000 0.00000 0.00001 0.00003 -0.00008 0.00002 -0.00003 0.00003 0.00005 0.00001 0.00007 -0.00002 -0.00004 0.00000 0.00000 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0.00004 -0.00002 0.00003 0.00008 0.00008 0.00010 -0.00006 -0.00011 -0.00002 0.00001 0.00005 0.00000 0.00013 -0.00005 -0.00012 0.00000 0.00006 0.00008 0.00000 -0.00002 -0.00006 -0.00005 -0.00009 -0.00009 -0.00006 0.00010 0.00002 0.00012 -0.00009 -0.00004 -0.00005 0.00008 0.00007 0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00003 0.00000 0.00009 0.00002 -0.00011 0.00012 0.00003 -0.00002 0.00000 -0.00002 0.00019 0.00011 0.00007 -0.00012 -0.00009 -0.00013 0.00001 0.00002 0.00000 0.00023 0.00018 0.00019 0.00013 0.00016 0.00010 -0.00026 -0.00014 -0.00025 -0.00003 0.00008 0.00001 -0.00013 -0.00002 -0.00009 -0.00001 0.00010 0.00002 -0.00006 -0.00006 -0.00018 0.00003 0.00004 -0.00008 -0.00007 -0.00006 -0.00018 0.00023 0.00024 0.00024 0.00006 0.00007 0.00007 0.00013 0.00014 0.00014 0.00009 0.00010 0.00006 0.00020 0.00021 0.00018 0.00016 0.00017 0.00013 0.00153 0.00153 0.00160 0.00143 0.00143 0.00150 0.00155 0.00156 0.00162 0.00129 0.00123 0.00119 0.00139 0.00134 0.00129 0.00117 0.00111 0.00107 0.00080 0.00078 0.00085 0.00092 0.00090 0.00097 0.00083 0.00081 0.00088 0.00013 -0.00006 0.00029 0.00007 -0.00012 0.00023 0.00010 -0.00009 0.00026 3.85369 2.79363 2.76405 2.79025 2.76874 2.93490 2.93538 2.92262 2.92178 2.10586 2.08367 2.08409 2.10617 2.87902 2.11739 2.91907 2.09024 2.08965 2.08366 2.09035 2.09044 2.09234 2.09039 2.09020 2.93053 2.09037 2.09773 2.88955 2.09113 2.09075 2.08117 2.08099 1.92809 1.92756 1.85926 1.92642 1.90760 1.92592 1.90673 1.93622 1.94902 1.90651 1.83753 1.91665 1.94665 1.90552 1.94748 1.83852 1.90784 1.94563 1.91735 1.90512 1.94221 1.88336 1.89263 1.89203 1.88563 1.96885 1.96906 1.88113 1.87944 1.92976 1.92621 1.87486 1.92887 1.93271 1.93372 1.89165 1.89115 1.88431 1.95122 1.93438 1.93361 1.88281 1.88298 1.87606 1.94395 1.90105 1.91289 1.92653 1.91213 1.86560 1.93755 1.91642 1.91361 1.91412 1.91354 1.86728 1.94358 1.82142 1.82308 1.96961 1.96927 1.92581 1.02038 -1.10312 3.13574 -1.04660 -3.12029 1.02503 -1.02467 -3.13854 1.09961 1.04970 3.11819 -1.02613 -0.95655 1.16109 -3.00727 1.13451 -3.03104 -0.91621 -3.01463 -0.89699 1.21783 0.95899 3.00930 -1.15978 -1.13239 0.91791 3.03202 3.01765 -1.21524 0.89888 -1.02388 1.07251 -3.12030 1.02649 3.12288 -1.06994 -3.14101 -1.04462 1.04575 1.00943 3.11065 -1.09147 -1.01865 1.08257 -3.11955 3.13759 -1.04438 1.03669 -3.08348 -0.94796 1.06984 1.09429 -3.05337 -1.03557 -0.99313 1.14239 -3.12300 -3.13922 -1.01031 1.02514 1.03597 -3.11830 -1.08285 -1.03591 1.09301 3.12846 3.13876 -1.02492 1.02187 1.02466 -3.13902 -1.09223 -1.02516 1.09435 3.14113 3.13145 1.08967 -1.10808 1.01060 -1.03119 3.05426 -1.03480 -3.07658 1.00886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.007099 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.405979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 6 7 5 6 9 10 14 15 16 17 8 18 11 19 20 21 22 23 24 25 26 12 27 28 13 29 30 31 32 2.0394 1.4784 1.4628 1.4766 1.4651 1.553 1.5533 1.5465 1.5462 1.1143 1.1026 1.1028 1.1145 1.5235 1.1204 1.5447 1.1061 1.1058 1.1026 1.1062 1.1062 1.1072 1.1062 1.1061 1.5508 1.1061 1.11 1.529 1.1066 1.1064 1.1013 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 5 5 6 6 9 2 2 2 4 4 14 3 3 3 4 4 16 2 2 2 3 3 8 7 7 7 11 11 19 4 4 4 21 21 22 4 4 4 24 24 25 8 8 8 12 12 27 11 11 11 13 13 29 1 1 1 12 12 31 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 6 9 10 9 10 10 4 14 15 14 15 15 4 16 17 16 17 17 3 8 18 8 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 110.4677 110.4333 106.5347 110.376 109.2952 110.3483 109.2458 110.9327 111.6658 109.2293 105.286 109.822 111.5361 109.1782 111.5794 105.3396 109.3036 111.479 109.8629 109.1555 111.2771 107.9042 108.4396 108.4066 108.042 112.8097 112.8242 107.7855 107.6873 110.5616 110.3624 107.4148 110.5214 110.7383 110.7966 108.3793 108.3513 107.9604 111.7951 110.833 110.7885 107.8767 107.886 107.4912 111.3799 108.9278 109.602 110.3816 109.5518 106.8895 111.0197 109.7961 109.6399 109.6725 109.6377 106.9879 111.348 104.3529 104.4504 112.857 112.8357 110.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 7 7 7 6 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 2 2 2 3 3 3 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 27 27 27 28 28 28 11 11 11 29 29 29 30 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 7 7 7 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 14 15 3 8 18 4 16 17 2 8 18 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 58.4632 -63.2052 179.6648 -59.9792 -178.7896 58.7193 -58.7167 -179.8344 62.9973 60.1581 178.6671 -58.7785 -54.805 66.5205 -172.3046 65.01 -173.6646 -52.4896 -172.725 -51.3995 69.7754 54.9497 172.4231 -66.4403 -64.8833 52.5902 173.7267 172.9023 -69.6243 51.5123 -58.6771 61.4369 -178.794 58.8099 178.9239 -61.307 -179.9741 -59.8601 59.909 57.8314 178.2217 -62.5403 -58.3756 62.0148 -178.7472 179.7618 -59.8478 59.3902 -176.758 -54.4018 61.2055 62.6167 -175.0271 -59.4198 -56.9911 65.3651 -179.0276 -179.938 -57.957 58.6681 59.2769 -178.7421 -62.1171 -59.4202 62.5608 179.1859 179.7917 -58.7682 58.4998 58.6562 -179.9038 -62.6357 -58.7851 62.6549 179.923 179.4111 62.4367 -63.5049 57.8987 -59.0757 174.9826 -59.2957 -176.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774990 0.000000 7.012673 2.375981 0.000000 9.353338 2.443983 2.444159 0.000000 9.043758 1.428425 2.824340 1.540199 0.000000 8.362769 2.824433 1.428395 1.540437 2.498675 0.000000 6.733105 1.429355 1.429450 2.815823 2.353811 2.354021 0.000000 5.396029 2.382679 2.382701 4.200922 3.675340 3.675430 1.519249 0.000000 9.581042 2.986268 2.986591 1.540994 2.516660 2.516788 3.534386 4.579196 0.000000 10.739487 3.781421 3.781397 1.533159 2.518940 2.518914 4.177752 5.640977 2.505878 0.000000 4.268636 3.752453 2.866991 5.139822 4.871236 4.191189 2.519409 1.529953 5.603425 6.492665 0.000000 2.846503 4.939982 4.300168 6.554863 6.198486 5.674940 3.898027 2.558106 6.852533 7.959989 1.530933 0.000000 1.948882 6.259973 5.230897 7.615688 7.415486 6.523441 5.063708 3.914670 7.972482 8.940450 2.544577 1.519925 0.000000 9.225289 2.060559 3.266200 2.192684 1.097250 2.821155 2.638754 4.011684 3.481769 2.720400 5.053456 6.420514 7.554812 0.000000 9.822794 2.048114 3.803230 2.186999 1.095703 3.464188 3.289581 4.430377 2.713267 2.832301 5.760017 6.987722 8.288763 1.764658 0.000000 8.716676 3.803162 2.048096 2.187248 3.464105 1.095581 3.289707 4.430378 2.713480 2.832271 4.745079 6.170379 6.869713 3.846853 4.322243 0.000000 8.501666 3.266269 2.060259 2.192906 2.821075 1.097299 2.638781 4.011598 3.481928 2.720490 4.343739 5.873276 6.604555 2.703304 3.846890 1.764697 0.000000 6.908669 2.073321 2.076594 3.203209 2.617922 2.620946 1.098396 2.151477 4.266150 4.295532 2.758768 4.171109 5.181437 2.424039 3.612085 3.615735 2.427352 0.000000 5.455266 2.604720 3.337147 4.808410 3.950514 4.492680 2.152931 1.096705 5.249337 6.191017 2.170360 2.778276 4.210177 4.160855 4.558130 5.356647 4.718429 2.497038 0.000000 5.504895 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-0.08886 0.28718 -0.37691 -0.19689 -0.42593 0.21254 0.03600 0.08115 -0.14205 -0.18098 -0.03055 -0.07104 0.09848 0.00715 0.11083 0.00071 -0.03635 0.03751 -0.00415 0.00882 0.01227 0.01130 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21121 0.76931 1.03114 1.31308 1.32486 0.24711 0.51282 0.51769 0.02880 0.02514 0.02641 1.13231 0.85938 0.94180 0.89992 0.97892 1.17772 1.29140 0.15283 0.36286 0.41691 1.13230 0.85940 0.94064 0.90128 1.09333 1.07893 1.27733 0.29316 0.23414 0.41420 1.17432 0.81407 0.73006 0.43467 0.86334 0.86112 0.86843 -0.01080 0.00688 -0.01466 1.17435 0.81404 0.74406 0.60808 0.76240 0.92115 0.93238 0.08934 0.16195 0.18185 1.17435 0.81404 0.74457 0.60679 0.75429 0.92514 0.93593 0.05481 0.18077 0.19180 1.17448 0.81398 0.76161 0.49148 0.86516 0.71741 0.93315 0.02170 0.02326 0.19008 1.17423 0.81412 0.72722 0.61707 0.85705 0.90695 0.92858 0.06237 0.16016 0.19926 1.17422 0.81426 0.72509 0.68971 0.93751 0.92282 0.86087 0.24330 0.21502 0.12576 1.17421 0.81426 0.72356 0.70729 0.88496 0.92380 0.91692 0.16139 0.22736 0.21051 1.17424 0.81425 0.72445 0.60475 0.85761 0.90861 0.91438 0.04830 0.16222 0.16533 1.17426 0.81420 0.72679 0.59486 0.85749 0.89353 0.92833 0.03787 0.11550 0.17106 1.17438 0.81413 0.72453 0.82222 0.75336 0.92391 0.94701 0.08291 0.20093 0.29659 0.52115 0.28694 0.51983 0.24467 0.52003 0.24570 0.52107 0.28570 0.52424 0.28755 0.51458 0.26899 0.51324 0.25745 0.51106 0.22803 0.51495 0.27692 0.51497 0.27795 0.51495 0.27093 0.51356 0.26531 0.51353 0.26466 0.51522 0.25027 0.51904 0.29589 0.51603 0.25886 0.51576 0.25267 0.51484 0.20307 0.51456 0.19980 4.1169 -1.0690 2.0090 4.7040 -104.8866 -91.4763 -88.9304 -0.5129 -1.0893 0.2614 -9.7889 3.6215 6.1674 -0.5129 -1.0893 0.2614 363.1945 -2.5598 11.7126 57.2330 4.1349 14.3350 55.0902 2.9679 2.5551 2.9189 -8437.7472 -462.7936 -335.0308 -26.5111 -95.6036 -19.3099 8.9046 -46.8609 -1.8029 -1278.6531 -1294.3664 -135.5789 -11.9570 -20.6433 -1.7580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919285 0.000000 7.191702 2.416965 0.000000 9.580160 2.508564 2.506046 0.000000 9.240214 1.478387 2.863088 1.553040 0.000000 8.603238 2.864076 1.476611 1.553301 2.489530 0.000000 6.873781 1.462759 1.465143 2.909017 2.416128 2.416117 0.000000 5.512316 2.414710 2.424301 4.292437 3.745398 3.750130 1.523475 0.000000 9.769783 3.043346 3.039154 1.546517 2.544832 2.544616 3.616706 4.662112 0.000000 10.979797 3.847844 3.845235 1.546166 2.527743 2.527182 4.265955 5.731964 2.547732 0.000000 4.381631 3.812968 2.970316 5.286304 4.969753 4.334730 2.555936 1.544703 5.746961 6.636032 0.000000 2.960975 4.969922 4.379364 6.673064 6.279566 5.806885 3.925337 2.556908 6.943678 8.087291 1.550827 0.000000 2.039429 6.300479 5.333124 7.763706 7.506362 6.687245 5.094190 3.911543 8.106471 9.097669 2.538486 1.528988 0.000000 9.436252 2.124251 3.284452 2.197109 1.114310 2.775489 2.690716 4.082794 3.509900 2.698540 5.134182 6.511390 7.638008 0.000000 9.982449 2.064200 3.843704 2.210187 1.102624 3.472120 3.335488 4.478323 2.752138 2.870752 5.837392 7.034093 8.349278 1.806853 0.000000 8.933709 3.845949 2.063544 2.209860 3.471970 1.102837 3.336811 4.487070 2.751742 2.868068 4.874518 6.285999 7.029011 3.816108 4.353866 0.000000 8.784402 3.283531 2.123786 2.197995 2.775503 1.114480 2.689472 4.085957 3.510315 2.699366 4.492852 6.035178 6.796809 2.595470 3.816754 1.806911 0.000000 7.131022 2.105135 2.102053 3.253206 2.639563 2.634246 1.120358 2.213495 4.317774 4.325833 2.833703 4.277702 5.269517 2.424227 3.626925 3.621049 2.416757 0.000000 5.610190 2.584735 3.370475 4.863512 3.980544 4.543921 2.138662 1.106097 5.290838 6.244833 2.193108 2.805800 4.224007 4.211790 4.552400 5.398253 4.767937 2.557176 0.000000 5.612768 2.639463 2.635208 4.387679 4.004358 4.000923 2.137149 1.105788 4.375303 5.915330 2.190337 2.803758 4.219111 4.597129 4.596321 4.593087 4.592864 3.100571 1.782789 0.000000 8.887483 2.700193 2.696887 2.191583 2.782517 2.783208 3.198003 3.941102 1.102619 3.508822 5.062396 6.115775 7.330583 3.828269 3.048180 3.050128 3.828914 4.113362 4.596738 3.467417 0.000000 10.580970 3.458318 4.031306 2.197000 2.809748 3.513680 4.360194 5.370648 1.106157 2.803308 6.599048 7.736431 8.985012 3.795306 2.564309 3.789244 4.364750 5.031929 5.840427 5.043783 1.791226 0.000000 10.185941 4.034752 3.452670 2.197776 3.514239 2.809212 4.359314 5.371711 1.106205 2.804611 6.267696 7.464778 8.505785 4.364748 3.790572 2.563129 3.795933 5.029358 6.127561 5.040278 1.790949 1.789389 0.000000 11.066525 4.117341 4.118514 2.210835 2.775598 2.779155 4.381288 5.902350 3.523114 1.107213 6.692328 8.197819 9.129479 2.477667 3.243315 3.246731 2.483179 4.152365 6.344312 6.278684 4.373041 3.823903 3.827171 0.000000 11.378358 4.685720 4.196079 2.197902 3.501825 2.794060 4.924219 6.343790 2.804569 1.106169 7.110767 8.563178 9.477198 3.728150 3.879415 2.691554 3.043504 5.037278 6.986930 6.452084 3.816161 3.160447 2.607056 1.789262 0.000000 11.733237 4.202057 4.683128 2.197261 2.798543 3.501160 4.926735 6.343901 2.800174 1.106068 7.405194 8.801338 9.909744 3.048785 2.698824 3.874561 3.730842 5.043306 6.738710 6.454418 3.812486 2.600862 3.155485 1.789287 1.783947 0.000000 4.700345 4.130152 2.605239 5.096171 5.113382 3.943541 2.780274 2.172136 5.480231 6.406562 1.106148 2.196248 2.783038 5.342266 6.051130 4.254884 4.181082 3.134522 3.096334 2.531019 4.834071 6.440516 5.818056 6.520507 6.717949 7.263286 0.000000 4.680881 4.112577 3.359314 5.527125 5.112739 4.507102 2.797959 2.183762 6.249885 6.728193 1.110047 2.188490 2.772789 5.033056 6.035956 5.124509 4.386676 2.616307 2.543389 3.103998 5.711736 7.096991 6.794461 6.600161 7.247844 7.534082 1.780233 0.000000 3.095244 5.071191 4.977105 7.071625 6.441234 6.362755 4.215086 2.791718 7.397552 8.477528 2.189048 1.106561 2.168278 6.611579 7.101365 6.978562 6.530311 4.477620 2.584816 3.138269 6.572681 8.088169 8.041869 8.540371 9.068103 9.110431 3.107778 2.540520 0.000000 3.107928 5.093291 4.509990 6.749318 6.450492 5.985057 4.210268 2.787062 6.769072 8.234098 2.186884 1.106360 2.167681 6.858265 7.123207 6.375459 6.401829 4.805151 3.133586 2.577730 5.834862 7.528178 7.244900 8.488161 8.659934 8.897607 2.548366 3.102113 1.778733 0.000000 2.546685 6.561676 5.639966 8.013034 7.683301 6.885222 5.299874 4.273085 8.547090 9.251667 2.842743 2.204250 1.101274 7.654738 8.567744 7.286977 6.815497 5.240813 4.476226 4.815679 7.864403 9.432401 8.977133 9.150815 9.666541 10.091823 3.184964 2.624655 2.540522 3.106162 0.000000 2.548079 6.586730 5.238531 7.737422 7.701193 6.546539 5.306266 4.276234 8.010001 9.038951 2.850958 2.203918 1.101182 7.883539 8.594531 6.717378 6.706622 5.539963 4.822572 4.468266 7.256724 8.957374 8.269552 9.115904 9.292798 9.909167 2.647190 3.191993 3.105820 2.531537 1.807981 0.000000 2.3540101 0.1251666 0.1235647 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 6170 LenP2D= 20385. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.25D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.260643947776 -555.343127919232 -0.082483971456 -555.547664988909 -0.204537069677 -555.549260350496 -0.001595361587 -555.552655042604 -0.003394692108 -555.552726973729 -0.000071931124 -555.552735069494 -0.000008095766 -555.552735852641 -0.000000783147 -555.552735881367 -0.000000028726 -555.552735890034 -0.000000008667 -555.552735890565 -0.000000000531 -555.552735890572 -0.000000000008 -555.552735890579 -0.000000000007 -555.552735891 13 5.446530555734e+02 -2.947555052409e+03 1.018309944730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105747549. IVT= 107339 IEndB= 107339 NGot= 2818572288 MDV= 2715281155 LenX= 2715281155 LenY= 2715252153 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.61969760e+00 -4.20559061e-01 7.90415713e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025154452 0.005854253 -0.006703191 -0.010830332 0.018737377 -0.014056874 -0.017002788 -0.009850299 -0.014653587 0.010383496 -0.002537180 -0.006044091 0.016419119 -0.003802247 0.004265417 0.015471166 -0.005112284 0.004394964 -0.024018776 0.010712859 -0.006305879 -0.005585674 -0.002113585 -0.003837231 -0.002312205 0.000584224 -0.002135516 -0.002261352 0.000396178 0.003325985 -0.003472927 -0.006331570 0.001660510 0.004112061 0.006651775 -0.001766380 0.017102530 -0.003550693 0.004742426 0.002434422 -0.003024077 0.012382688 0.001790069 0.003505599 -0.003976010 -0.000178979 -0.003771167 -0.004374902 0.003356585 0.000452759 0.012415872 0.004441128 -0.002625913 0.014979323 0.001060833 0.005369801 0.004078603 0.004031959 -0.000050497 -0.005366247 -0.005296693 0.001528340 -0.000434984 0.005182303 0.004480923 -0.001078133 0.002121208 -0.006367672 -0.001561018 0.000368488 -0.000397347 0.007905998 0.002010842 -0.005782188 -0.002464202 0.004639130 0.004024399 -0.002141264 0.004818622 -0.005139243 -0.001254783 0.000630446 -0.001659490 0.008793886 -0.003331929 0.005496144 0.002234338 -0.001186869 0.000549786 -0.006355247 -0.000361378 -0.001065705 0.005536827 0.000619946 -0.005163261 -0.002207301 0.025154452 0.007410515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.563119956821 -555.563167706844 -0.000047750022 -555.563167721430 -0.000000014586 -555.563167857500 -0.000000136070 -555.563167871246 -0.000000013747 -555.563167872491 -0.000000001245 -555.563167872528 -0.000000000036 -555.563167872535 -0.000000000008 -555.563167873 8 5.438779888670e+02 -2.921215064622e+03 1.005673847866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105747549. IVT= 107339 IEndB= 107339 NGot= 2818572288 MDV= 2715281155 LenX= 2715281155 LenY= 2715252153 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769347 -18.768590 -9.995062 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57.413704 57.405000 57.398423 57.401236 57.399052 57.393279 57.392260 57.373750 57.377373 105.843093 105.846733 5.438779888670D+02 PT1280.800S Sat Sep 2 15:01:29 2017 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 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.007564 -0.214061 -0.224710 0.272574 -0.389614 -0.382486 0.007676 -0.447008 -0.708567 -0.744269 -0.374149 -0.313896 -0.739977 0.191912 0.235498 0.234277 0.193237 0.188211 0.216428 0.229312 0.260917 0.208134 0.207073 0.214120 0.221131 0.221810 0.234511 0.185073 0.225110 0.231565 0.282090 0.285642 0.00000 -9.94713 -9.92336 -9.90689 -9.90251 -9.89905 -9.89762 -9.88199 -0.97256 -0.90883 -0.75952 -0.75203 -0.71915 -0.67576 -0.62688 -0.62287 -0.61719 -0.58377 -0.54436 -0.52939 -0.49721 -0.45346 -0.43937 -0.43699 -0.42745 -0.41386 -0.39849 -0.38488 -0.37998 -0.37184 -0.36381 -0.35636 -0.34311 -0.33557 -0.32423 -0.32183 -0.31783 -0.30860 -0.29950 -0.29789 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-0.30212 0.12506 -0.10276 -0.09737 -0.38107 0.88609 -0.20467 0.05219 0.63748 -0.41464 0.30041 -0.23081 0.45557 0.24050 -0.26469 0.13350 -0.80300 0.30692 0.23242 -0.04264 -0.20065 -0.53849 0.91242 0.71484 0.37337 -0.10400 0.18462 -0.00468 0.23652 0.38579 -0.01265 0.55777 -0.12526 -0.29652 0.35208 -0.15471 -0.13605 0.16463 -0.07247 0.40740 -0.00290 -1.04072 0.47234 0.64785 -0.79901 0.53941 -0.35878 0.62728 -0.21713 -1.07154 -0.36266 0.70364 -0.85855 0.12171 0.41544 -0.02919 1.35122 1.04249 0.06075 0.04305 -0.66214 -0.07905 0.65176 0.00945 -0.45228 -0.04708 0.35110 -0.51637 0.24687 0.02401 0.08527 -0.13578 -0.13250 -0.03391 -0.07031 -0.10302 -0.01355 0.09720 0.00217 -0.03869 0.01896 0.00666 -0.00968 0.01069 0.01137 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21314 0.76816 1.02409 1.32246 1.30582 0.27317 0.53959 0.52002 0.02789 0.02746 0.02812 1.13242 0.85930 0.94756 0.91602 0.96084 1.15918 1.28540 0.18218 0.36775 0.42794 1.13241 0.85932 0.94647 0.91619 1.06366 1.07843 1.26458 0.30399 0.26185 0.42118 1.17437 0.81408 0.72983 0.44477 0.85387 0.85368 0.86624 -0.01322 0.00936 -0.01511 1.17444 0.81403 0.74294 0.63009 0.73788 0.91772 0.92021 0.08936 0.16906 0.17740 1.17444 0.81403 0.74332 0.62852 0.73399 0.91677 0.92515 0.05455 0.18581 0.19018 1.17459 0.81397 0.76146 0.52020 0.85488 0.70297 0.91303 0.01866 0.02993 0.18801 1.17425 0.81414 0.72611 0.63170 0.85012 0.90370 0.92469 0.05597 0.16217 0.19326 1.17425 0.81429 0.72413 0.69952 0.93478 0.91730 0.85508 0.23878 0.21304 0.12433 1.17425 0.81429 0.72225 0.71636 0.87822 0.91864 0.90970 0.16139 0.22887 0.20873 1.17429 0.81427 0.72343 0.62263 0.84611 0.90528 0.90567 0.05548 0.16599 0.15825 1.17430 0.81423 0.72679 0.60851 0.84491 0.89506 0.92182 0.02763 0.11976 0.17098 1.17449 0.81411 0.72878 0.82213 0.72650 0.92092 0.92459 0.10709 0.21311 0.26607 0.51350 0.30092 0.51623 0.25227 0.51633 0.25373 0.51344 0.30047 0.51507 0.30280 0.51023 0.27348 0.50925 0.26223 0.50739 0.23485 0.51063 0.28527 0.51066 0.28591 0.51021 0.27901 0.50928 0.27065 0.50930 0.27001 0.51095 0.25451 0.51320 0.30120 0.51182 0.26417 0.51157 0.25789 0.51151 0.21143 0.51121 0.20788 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 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049922 -0.238585 -0.248071 0.282148 -0.373146 -0.366771 0.022308 -0.436116 -0.695490 -0.732702 -0.371387 -0.304000 -0.697801 0.185581 0.231499 0.229939 0.186097 0.182132 0.216289 0.228513 0.257755 0.204093 0.203437 0.210785 0.220066 0.220686 0.234539 0.185597 0.224013 0.230543 0.277062 0.280905 0.00000 1.76461624e+00 -3.99769012e-01 8.67785213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4852 -1.0161 2.2057 5.1005 -106.9985 -92.0418 -89.0395 -0.8551 -2.1189 0.0586 -10.9719 3.9848 6.9871 -0.8551 -2.1189 0.0586 400.2782 -0.8973 18.1133 60.4403 4.0299 23.2175 58.0559 3.4202 3.9486 2.9535 -8962.7685 -458.5766 -354.8859 -23.8673 -162.2399 -16.1873 6.9301 -81.5884 -3.1577 -1337.5629 -1351.4848 -139.5505 -14.6668 -34.2953 -2.6685 0 -555.5631679 6.898E-9 2.549E-5 -8.1573625,2.9626363,5.1947263,-0.6357264,-1.5753698,0.0435952 C01 [X(C10H19Br1O2)] 1.7646162 -0.399769 0.8677852 @ 0.000020448 -0.000007214 0.000014524 0.000023101 -0.000018515 0.000027950 0.000044085 -0.000025561 0.000013012 0.000076252 -0.000023362 0.000014317 -0.000065453 0.000026015 -0.000032670 -0.000078083 0.000004115 -0.000036085 0.000011499 0.000043259 -0.000070455 -0.000030599 0.000006278 -0.000019857 -0.000003592 0.000000558 -0.000048866 -0.000032098 0.000003708 0.000003716 -0.000049547 0.000000640 0.000001686 0.000081410 0.000030853 -0.000001078 -0.000074771 0.000017335 -0.000017779 0.000011148 -0.000017095 0.000033334 0.000000264 0.000003139 -0.000006635 -0.000001794 -0.000008389 -0.000009646 0.000014250 0.000002468 0.000031271 0.000004003 -0.000012946 0.000058304 0.000014453 0.000011726 0.000011474 0.000006308 -0.000008696 -0.000000630 -0.000011217 0.000001157 0.000010039 0.000006553 0.000000892 0.000004559 0.000000987 -0.000009469 0.000002739 0.000000964 -0.000006163 0.000003774 0.000003002 -0.000013835 -0.000007825 0.000008505 0.000001073 -0.000005490 0.000012296 -0.000006085 -0.000003040 0.000005161 0.000000894 0.000012895 -0.000007073 0.000011566 0.000002057 -0.000004626 0.000003581 -0.000006465 0.000008194 -0.000000020 0.000020352 0.000005972 -0.000011907 0.000000517 232.00979999999987 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000151773 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11154.inp" -scrdir="/scratch/" chk=000151773-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151773 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000042 0.024053 0.006035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.1000600112 169 383 169 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.919285 0.000000 7.191702 2.416964 0.000000 9.580160 2.508563 2.506046 0.000000 9.240214 1.478387 2.863088 1.553040 0.000000 8.603238 2.864076 1.476611 1.553301 2.489530 0.000000 6.873780 1.462759 1.465143 2.909017 2.416129 2.416117 0.000000 5.512316 2.414710 2.424301 4.292437 3.745398 3.750130 1.523475 0.000000 9.769784 3.043346 3.039155 1.546517 2.544832 2.544617 3.616707 4.662113 0.000000 10.979798 3.847844 3.845236 1.546166 2.527743 2.527182 4.265956 5.731964 2.547732 0.000000 4.381631 3.812967 2.970316 5.286304 4.969752 4.334730 2.555936 1.544703 5.746961 6.636032 0.000000 2.960975 4.969921 4.379364 6.673064 6.279566 5.806884 3.925336 2.556908 6.943679 8.087291 1.550826 0.000000 2.039429 6.300479 5.333123 7.763706 7.506361 6.687244 5.094189 3.911543 8.106471 9.097669 2.538486 1.528987 0.000000 9.436252 2.124252 3.284451 2.197109 1.114311 2.775489 2.690716 4.082794 3.509901 2.698541 5.134182 6.511390 7.638007 0.000000 9.982449 2.064200 3.843703 2.210186 1.102623 3.472119 3.335488 4.478324 2.752138 2.870751 5.837392 7.034093 8.349278 1.806853 0.000000 8.933709 3.845949 2.063544 2.209861 3.471970 1.102838 3.336812 4.487070 2.751743 2.868069 4.874519 6.285999 7.029011 3.816109 4.353866 0.000000 8.784402 3.283531 2.123786 2.197995 2.775503 1.114480 2.689473 4.085958 3.510315 2.699366 4.492853 6.035179 6.796809 2.595471 3.816754 1.806912 0.000000 7.131022 2.105135 2.102053 3.253206 2.639563 2.634246 1.120358 2.213495 4.317774 4.325834 2.833703 4.277702 5.269517 2.424227 3.626925 3.621050 2.416758 0.000000 5.610190 2.584736 3.370475 4.863512 3.980544 4.543921 2.138662 1.106098 5.290839 6.244834 2.193108 2.805800 4.224006 4.211791 4.552400 5.398254 4.767938 2.557176 0.000000 5.612768 2.639462 2.635208 4.387679 4.004358 4.000923 2.137149 1.105788 4.375302 5.915330 2.190337 2.803758 4.219111 4.597130 4.596321 4.593087 4.592865 3.100571 1.782790 0.000000 8.887483 2.700192 2.696887 2.191583 2.782516 2.783208 3.198003 3.941101 1.102619 3.508822 5.062396 6.115774 7.330582 3.828269 3.048180 3.050128 3.828914 4.113361 4.596737 3.467416 0.000000 10.580970 3.458318 4.031306 2.197000 2.809748 3.513680 4.360195 5.370648 1.106157 2.803307 6.599048 7.736431 8.985012 3.795307 2.564310 3.789244 4.364750 5.031929 5.840427 5.043783 1.791226 0.000000 10.185941 4.034752 3.452670 2.197777 3.514239 2.809213 4.359315 5.371712 1.106205 2.804611 6.267696 7.464779 8.505785 4.364748 3.790572 2.563129 3.795933 5.029358 6.127562 5.040278 1.790950 1.789389 0.000000 11.066526 4.117342 4.118515 2.210835 2.775599 2.779156 4.381289 5.902350 3.523115 1.107213 6.692328 8.197819 9.129479 2.477667 3.243315 3.246732 2.483179 4.152366 6.344313 6.278685 4.373041 3.823903 3.827171 0.000000 11.378358 4.685721 4.196080 2.197903 3.501826 2.794061 4.924220 6.343791 2.804570 1.106170 7.110768 8.563178 9.477199 3.728151 3.879415 2.691554 3.043504 5.037278 6.986931 6.452084 3.816162 3.160446 2.607056 1.789263 0.000000 11.733237 4.202056 4.683128 2.197260 2.798543 3.501160 4.926736 6.343900 2.800173 1.106068 7.405194 8.801337 9.909743 3.048785 2.698824 3.874561 3.730841 5.043306 6.738710 6.454418 3.812485 2.600862 3.155484 1.789287 1.783947 0.000000 4.700345 4.130152 2.605239 5.096171 5.113382 3.943540 2.780274 2.172135 5.480232 6.406562 1.106148 2.196248 2.783037 5.342266 6.051130 4.254884 4.181082 3.134522 3.096335 2.531019 4.834071 6.440516 5.818056 6.520508 6.717950 7.263286 0.000000 4.680881 4.112577 3.359314 5.527125 5.112739 4.507102 2.797959 2.183762 6.249885 6.728194 1.110047 2.188490 2.772789 5.033056 6.035956 5.124510 4.386677 2.616307 2.543390 3.103998 5.711736 7.096991 6.794461 6.600161 7.247845 7.534082 1.780233 0.000000 3.095243 5.071191 4.977104 7.071625 6.441234 6.362755 4.215085 2.791718 7.397553 8.477529 2.189047 1.106561 2.168277 6.611579 7.101365 6.978562 6.530311 4.477620 2.584816 3.138269 6.572681 8.088170 8.041870 8.540371 9.068104 9.110430 3.107777 2.540520 0.000000 3.107928 5.093291 4.509990 6.749318 6.450492 5.985056 4.210268 2.787062 6.769073 8.234098 2.186884 1.106360 2.167681 6.858265 7.123207 6.375459 6.401830 4.805151 3.133586 2.577730 5.834862 7.528178 7.244900 8.488161 8.659935 8.897607 2.548365 3.102113 1.778733 0.000000 2.546684 6.561676 5.639966 8.013034 7.683301 6.885222 5.299874 4.273085 8.547090 9.251667 2.842744 2.204250 1.101274 7.654738 8.567744 7.286977 6.815497 5.240813 4.476226 4.815679 7.864402 9.432402 8.977134 9.150815 9.666541 10.091823 3.184964 2.624655 2.540521 3.106162 0.000000 2.548079 6.586730 5.238531 7.737422 7.701193 6.546538 5.306266 4.276234 8.010002 9.038952 2.850959 2.203918 1.101182 7.883539 8.594531 6.717378 6.706623 5.539963 4.822572 4.468266 7.256724 8.957374 8.269552 9.115905 9.292798 9.909167 2.647190 3.191993 3.105819 2.531537 1.807982 0.000000 C10H19BrO2 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 0 232.00979999999987 AuxInfo=1/0/N:9,10,11,12,8,13,5,6,7,4,1,2,3/E:(1,2)(7,8)(12,13)/rA:32BrOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2s3;s7;s4;s4;s8;s11;s1s12;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3540104 0.1251666 0.1235647 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 6170 LenP2D= 20385. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.25D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.291341451497 -555.361718719955 -0.070377268459 -555.555903544561 -0.194184824606 -555.558846457299 -0.002942912738 -555.563043601187 -0.004197143887 -555.563166028140 -0.000122426953 -555.563175515364 -0.000009487224 -555.563177038970 -0.000001523606 -555.563177090123 -0.000000051153 -555.563177106200 -0.000000016077 -555.563177107358 -0.000000001159 -555.563177107385 -0.000000000026 -555.563177107384 0.000000000001 -555.563177107 13 5.438779723810e+02 -2.921215079388e+03 1.005673869889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105747157. IVT= 106947 IEndB= 106947 NGot= 2818572288 MDV= 2715281547 LenX= 2715281547 LenY= 2715252545 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 2818571795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105649703. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.08D-15 1.01D-09 XBig12= 1.57D+02 4.81D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.08D-15 1.01D-09 XBig12= 2.14D+01 9.31D-01. 96 vectors produced by pass 2 Test12= 6.08D-15 1.01D-09 XBig12= 5.93D-02 3.08D-02. 96 vectors produced by pass 3 Test12= 6.08D-15 1.01D-09 XBig12= 1.07D-05 5.59D-04. 43 vectors produced by pass 4 Test12= 6.08D-15 1.01D-09 XBig12= 6.60D-10 2.68D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.01D-09 XBig12= 8.77D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.73D-15 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.737 6.611 105.139 6.792 2.737 102.289 238.756 12.858 177.220 17.132 4.911 170.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.300S Sat Sep 2 15:03:49 2017 -18.76934 -18.76859 -9.99506 -9.94936 -9.94785 -9.94714 -9.92337 -9.90689 -9.90250 -9.89904 -9.89762 -9.88199 -0.97256 -0.90883 -0.75952 -0.75203 -0.71915 -0.67576 -0.62687 -0.62287 -0.61719 -0.58377 -0.54436 -0.52939 -0.49721 -0.45346 -0.43937 -0.43699 -0.42745 -0.41386 -0.39849 -0.38488 -0.37998 -0.37184 -0.36381 -0.35636 -0.34311 -0.33557 -0.32423 -0.32183 -0.31783 -0.30860 -0.29950 -0.29789 -0.29242 -0.27402 -0.26971 -0.23449 -0.23393 -0.22229 -0.21217 -0.04947 0.04265 0.04600 0.04985 0.05304 0.05726 0.06985 0.09282 0.10677 0.10997 0.11172 0.11526 0.11869 0.12426 0.13641 0.14316 0.15029 0.15241 0.15330 0.15840 0.15991 0.17216 0.17616 0.17783 0.17913 0.18686 0.19402 0.20226 0.20523 0.20866 0.21987 0.22712 0.23227 0.23817 0.24531 0.26498 0.26572 0.27640 0.29368 0.30035 0.30873 0.31262 0.32047 0.32721 0.33162 0.34057 0.35053 0.36325 0.38676 0.38799 0.39335 0.40084 0.40281 0.41098 0.43048 0.44524 0.45761 0.46135 0.47222 0.47482 0.48611 0.48943 0.50873 0.52363 0.54603 0.57203 0.60071 0.64589 0.71638 0.79920 0.83034 0.84490 0.85317 0.89056 0.90692 0.92195 0.94396 0.95311 0.96130 0.97746 0.99464 1.00919 1.02683 1.03981 1.04238 1.07776 1.09194 1.10192 1.11808 1.12587 1.13286 1.13800 1.15219 1.15882 1.16813 1.19306 1.24568 1.26352 1.27469 1.28331 1.29889 1.44326 1.48694 1.74498 1.80909 6.52635 22.43804 22.48164 22.52973 22.57986 22.58853 22.62598 22.64185 22.65012 22.66999 22.67591 41.53990 41.55966 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 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049920 -0.238541 -0.248062 0.282003 -0.373164 -0.366699 0.022243 -0.436016 -0.695485 -0.732685 -0.371408 -0.304001 -0.697804 0.185593 0.231516 0.229939 0.186085 0.182102 0.216282 0.228495 0.257771 0.204096 0.203441 0.210792 0.220067 0.220692 0.234539 0.185603 0.224015 0.230546 0.277061 0.280903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C -0.049920 -0.238541 -0.248062 0.282003 0.043945 0.049324 0.204345 0.008762 -0.030176 -0.081134 0.048734 0.150560 -0.139840 0.00000 -1.79002750e+00 -4.02079315e-01 -8.12995930e-01 1.81736931e+02 6.61082780e+00 1.05139419e+02 6.79173619e+00 2.73691436e+00 1.02289251e+02 -5.9720 -0.0006 0.0003 0.0006 3.3229 8.9897 29.4781 45.5538 48.7016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7556 45.4330 48.5468 85.2187 108.7706 122.5000 136.5449 182.6962 193.1338 210.8805 224.9832 250.7642 281.4064 296.5146 342.9581 378.4557 400.0892 411.7638 481.2575 496.4855 542.3781 615.6021 635.8985 738.2019 757.1335 772.4466 810.9890 878.3681 901.2185 906.4244 923.3167 941.7485 944.2343 956.1358 988.2646 1018.0412 1027.4701 1035.1192 1038.2978 1052.2326 1077.9546 1097.3004 1158.1938 1186.3674 1197.7628 1206.7524 1214.4933 1240.5164 1261.0431 1272.7634 1285.0217 1288.8838 1303.1226 1315.0754 1317.5851 1342.2503 1349.3588 1359.0628 1376.6600 1381.3240 1398.9756 1447.4178 1449.2663 1453.3865 1454.2321 1466.1831 1469.9313 1471.4314 1480.4994 1484.9345 1489.2038 2865.6104 2921.2059 2931.5659 2967.5082 2968.7567 2980.0825 2995.6237 3004.9430 3032.2672 3047.7127 3056.6919 3060.2627 3065.4574 3066.6908 3073.3941 3075.5137 3075.9273 3100.6983 3133.0813 4.7905 3.3145 2.7143 3.0588 4.5195 2.1153 3.3011 1.0203 2.8311 3.6915 1.3669 3.1338 2.3064 2.7737 2.7283 2.7114 1.9320 2.5210 4.5178 4.2655 3.8595 5.0263 3.9910 1.1762 1.3547 3.5873 1.7361 3.1342 2.1698 1.5823 2.0694 1.4761 1.4346 5.9391 3.2824 1.4586 1.9333 2.4137 2.0545 3.0697 2.4743 1.8618 1.7246 2.1471 1.2913 1.8055 1.2353 1.4241 1.3263 2.0311 1.1883 1.0662 1.6019 1.2071 1.3146 1.3662 1.2844 1.3326 1.2827 1.6347 1.2144 1.0809 1.0992 1.0825 1.0877 1.0486 1.0750 1.0678 1.0578 1.0989 1.0602 1.0826 1.0677 1.0678 1.0359 1.0633 1.0369 1.0599 1.0600 1.0955 1.0563 1.1035 1.0988 1.0991 1.0979 1.0968 1.1036 1.0962 1.0983 1.1112 0.0022 0.0040 0.0038 0.0131 0.0315 0.0187 0.0363 0.0201 0.0622 0.0967 0.0408 0.1161 0.1076 0.1437 0.1891 0.2288 0.1822 0.2518 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