Gaussian 09 GINC-KIMIK2025 CBGUSER 000238829 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.92449999999985 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23103.inp" -scrdir="/scratch/" chk=000238829.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238829 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 3 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 15 15 15 5 9 6 12 12 6 9 16 17 18 10 11 12 13 14 15 19 20 13 21 14 22 23 24 25 26 27 1.9812 1.9587 1.4469 1.3906 1.211 1.5322 1.5153 1.1223 1.1073 1.1081 1.4063 1.4046 1.4725 1.4069 1.4059 1.4919 1.1085 1.1074 1.3925 1.0938 1.3935 1.0946 1.0887 1.0887 1.099 1.099 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 6 6 9 3 3 3 5 5 17 10 10 11 13 13 14 2 2 2 5 5 19 7 7 13 7 7 14 3 3 4 8 8 10 8 8 11 8 8 8 25 25 26 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 6 9 16 9 16 16 5 17 18 17 18 18 11 12 12 14 15 15 5 19 20 19 20 20 13 21 21 14 22 22 4 7 7 10 23 23 11 24 24 25 26 27 26 27 27 117.5175 108.8592 110.6688 104.9249 110.8294 109.661 111.7063 110.079 101.5753 109.0309 113.5227 111.3022 110.8536 120.0575 118.4222 121.5164 119.6401 120.1324 120.224 112.0147 106.0696 106.7202 111.1852 112.5994 107.8985 119.9055 119.5002 120.5941 119.8892 119.4915 120.619 120.1923 110.2601 129.5462 120.2378 119.9753 119.7867 120.2689 119.9982 119.7328 112.5464 112.5103 110.6523 106.8509 106.9689 106.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 1 1 1 9 9 9 16 16 16 1 1 1 6 6 6 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 7 7 21 21 7 7 22 22 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 5 17 18 4 7 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 13 21 13 21 14 22 14 22 3 4 3 4 10 23 10 23 11 24 11 24 25 26 27 25 26 27 8 23 8 23 8 24 8 24 74.579 -164.8483 -47.7814 2.4641 -177.925 55.0854 -58.0006 176.0943 177.0251 63.939 -61.966 -59.1857 -172.2718 61.8231 -70.7131 170.8023 49.5807 168.4123 49.9276 -71.2939 45.8033 -72.6814 166.097 -0.3336 179.5216 -179.6284 0.2267 0.2598 -179.5424 179.5324 -0.2698 -169.1821 10.3818 11.5338 -168.9023 -0.1179 -179.9825 -179.4459 0.6895 0.0439 179.9255 179.3712 -0.7471 -151.4557 -30.6712 88.9281 29.2203 150.0048 -90.3959 0.2624 -179.8728 -179.5911 0.2737 -0.1153 -179.9973 179.6846 -0.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 6328 NPrTT= 31197 LenC2= 5775 LenP2D= 19117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 7.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00489 0.00792 0.00876 0.01108 0.01543 0.01752 0.01830 0.02012 0.02055 0.02069 0.02097 0.02099 0.02118 0.02122 0.04127 0.05110 0.05170 0.05274 0.05584 0.05779 0.06025 0.07156 0.07316 0.09231 0.11603 0.13926 0.14879 0.15448 0.15806 0.15982 0.15999 0.16000 0.16000 0.16000 0.16010 0.16144 0.16298 0.17104 0.21306 0.22015 0.22374 0.22965 0.23327 0.24298 0.24474 0.24980 0.24998 0.25378 0.28871 0.29838 0.30907 0.31597 0.32716 0.32854 0.32879 0.32944 0.33492 0.33636 0.33786 0.33800 0.34324 0.34387 0.34859 0.34965 0.34980 0.40860 0.41159 0.41634 0.44651 0.45122 0.45617 0.48190 0.48606 0.87790 RFO step: Lambda=-1.97382402D-07. 1 2 0.00083781 0.00000044 0.00000041 0.00000025 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 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 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 3.84522 3.81305 2.78537 2.66986 2.37581 2.91166 2.88658 2.07992 2.08059 2.09302 2.68298 2.68260 2.80150 2.68592 2.68513 2.86659 2.08543 2.07930 2.65896 2.06938 2.66117 2.06652 2.07176 2.07165 2.08580 2.08609 2.09306 2.01617 1.90651 1.92822 1.82017 1.93118 1.93182 1.94289 1.95233 1.82974 1.90211 1.94811 1.89705 1.93385 2.08573 2.06386 2.13354 2.06493 2.10924 2.10891 1.96810 1.82074 1.84476 1.92307 1.96743 1.93325 2.09633 2.07206 2.11478 2.09222 2.08228 2.10863 2.12754 1.95384 2.20178 2.11185 2.08365 2.08768 2.11528 2.08237 2.08553 1.94735 1.94788 1.93292 1.88892 1.87194 1.87140 1.42693 -2.74219 -0.67116 0.02207 -3.12715 1.11898 -0.92506 -3.06316 -3.03779 1.20135 -0.93675 -0.87552 -2.91956 1.22552 -1.20287 3.05387 0.88443 2.96671 0.94027 -1.22917 0.81081 -1.21563 2.89811 -0.00480 3.13241 -3.13545 0.00175 0.00303 -3.12777 3.13324 0.00243 -3.07781 0.05577 0.07504 -3.07457 0.00585 -3.13279 -3.12006 0.02448 -0.00765 3.12999 3.11827 -0.02727 -2.65195 -0.53621 1.54734 0.50571 2.62145 -1.57818 0.00029 3.13892 -3.13680 0.00183 0.00327 -3.13437 3.13391 -0.00372 -0.00004 -0.00007 0.00001 0.00000 -0.00014 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00016 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00010 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00048 0.00003 -0.00006 -0.00017 0.00016 0.00001 -0.00002 -0.00001 0.00001 0.00007 0.00008 0.00036 0.00010 0.00012 0.00002 0.00007 0.00009 0.00013 0.00005 0.00012 0.00001 0.00003 0.00003 0.00008 0.00008 0.00009 -0.00016 -0.00006 0.00009 0.00024 0.00017 -0.00033 -0.00011 -0.00004 0.00013 0.00003 0.00016 -0.00013 -0.00015 -0.00004 -0.00012 0.00017 -0.00001 -0.00001 0.00003 0.00020 0.00012 0.00009 -0.00019 0.00018 -0.00042 0.00005 0.00004 -0.00010 0.00003 -0.00004 0.00001 0.00034 -0.00031 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00010 0.00007 0.00015 -0.00015 -0.00009 -0.00010 -0.00029 -0.00003 -0.00012 -0.00029 -0.00030 -0.00029 -0.00053 -0.00036 -0.00010 -0.00034 -0.00018 -0.00036 -0.00060 -0.00043 0.00051 0.00035 0.00091 0.00041 0.00026 0.00081 0.00080 0.00064 0.00119 -0.00001 0.00001 -0.00007 -0.00005 0.00003 0.00003 0.00010 0.00010 -0.00005 -0.00006 -0.00012 -0.00013 0.00006 0.00005 0.00003 0.00002 -0.00003 0.00010 -0.00001 0.00012 -0.00005 -0.00012 -0.00009 -0.00007 -0.00014 -0.00012 -0.00004 -0.00003 -0.00006 -0.00005 -0.00001 -0.00014 -0.00001 -0.00014 -0.00011 -0.00015 0.00006 0.00003 -0.00011 0.00005 -0.00015 0.00005 -0.00002 0.00007 -0.00009 -0.00015 0.00023 -0.00007 -0.00008 -0.00012 0.00008 -0.00006 -0.00006 -0.00003 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00015 0.00005 0.00021 0.00025 -0.00040 0.00000 -0.00006 0.00000 0.00008 -0.00007 0.00001 -0.00007 0.00005 0.00007 -0.00013 0.00006 -0.00004 0.00003 0.00001 0.00026 0.00030 0.00030 -0.00028 -0.00029 -0.00023 -0.00003 0.00009 -0.00006 -0.00006 0.00008 -0.00002 -0.00018 0.00017 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00002 -0.00005 -0.00006 -0.00008 0.00003 0.00008 0.00002 0.00002 0.00039 0.00045 0.00052 0.00004 -0.00006 0.00029 0.00018 0.00016 0.00033 0.00022 0.00020 -0.00004 -0.00015 -0.00017 0.00041 0.00006 0.00078 0.00047 0.00012 0.00084 0.00081 0.00046 0.00118 0.00010 -0.00001 0.00002 -0.00010 -0.00007 0.00009 0.00001 0.00018 -0.00031 -0.00042 -0.00040 -0.00051 0.00000 0.00004 0.00002 0.00005 0.00003 -0.00017 0.00001 -0.00018 -0.00045 -0.00044 -0.00046 -0.00043 -0.00043 -0.00044 -0.00007 -0.00010 0.00005 0.00002 0.00001 0.00020 -0.00016 0.00003 -0.00035 -0.00064 0.00009 -0.00002 -0.00029 0.00021 -0.00014 0.00003 -0.00003 0.00008 -0.00002 -0.00007 0.00059 0.00003 0.00003 -0.00010 0.00015 0.00003 0.00007 0.00002 0.00003 0.00001 0.00003 0.00003 0.00008 0.00009 0.00006 -0.00031 -0.00001 0.00030 0.00049 -0.00024 -0.00033 -0.00017 -0.00005 0.00021 -0.00004 0.00017 -0.00019 -0.00010 0.00003 -0.00025 0.00023 -0.00005 0.00001 0.00003 0.00046 0.00042 0.00039 -0.00046 -0.00010 -0.00065 0.00002 0.00013 -0.00015 -0.00003 0.00004 -0.00001 0.00016 -0.00014 -0.00002 -0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00005 -0.00001 0.00018 -0.00007 -0.00007 -0.00008 0.00010 0.00042 0.00040 -0.00025 -0.00036 0.00001 -0.00034 -0.00020 0.00023 -0.00012 0.00002 -0.00039 -0.00074 -0.00060 0.00092 0.00041 0.00168 0.00088 0.00038 0.00165 0.00160 0.00110 0.00237 0.00009 0.00000 -0.00006 -0.00015 -0.00004 0.00012 0.00012 0.00028 -0.00037 -0.00048 -0.00052 -0.00064 0.00006 0.00008 0.00005 0.00007 0.00000 -0.00007 0.00001 -0.00006 -0.00049 -0.00056 -0.00055 -0.00050 -0.00057 -0.00056 -0.00011 -0.00013 -0.00001 -0.00004 -0.00001 0.00006 -0.00017 -0.00011 3.84487 3.81242 2.78546 2.66984 2.37553 2.91187 2.88644 2.07994 2.08056 2.09310 2.68296 2.68253 2.80210 2.68595 2.68516 2.86649 2.08558 2.07933 2.65904 2.06940 2.66120 2.06653 2.07178 2.07169 2.08588 2.08618 2.09313 2.01587 1.90650 1.92852 1.82066 1.93095 1.93149 1.94272 1.95229 1.82996 1.90207 1.94828 1.89685 1.93375 2.08575 2.06361 2.13377 2.06488 2.10925 2.10895 1.96855 1.82116 1.84515 1.92261 1.96732 1.93260 2.09635 2.07220 2.11463 2.09219 2.08232 2.10862 2.12770 1.95369 2.20176 2.11183 2.08367 2.08769 2.11534 2.08236 2.08547 1.94740 1.94786 1.93310 1.88885 1.87187 1.87132 1.42703 -2.74177 -0.67076 0.02183 -3.12751 1.11899 -0.92540 -3.06336 -3.03756 1.20123 -0.93673 -0.87592 -2.92031 1.22492 -1.20195 3.05429 0.88612 2.96760 0.94065 -1.22752 0.81242 -1.21453 2.90048 -0.00470 3.13241 -3.13551 0.00160 0.00300 -3.12765 3.13335 0.00271 -3.07817 0.05528 0.07452 -3.07521 0.00591 -3.13270 -3.12001 0.02456 -0.00765 3.12992 3.11828 -0.02733 -2.65245 -0.53677 1.54679 0.50521 2.62088 -1.57874 0.00018 3.13879 -3.13682 0.00179 0.00326 -3.13431 3.13374 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000026 0.003618 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.968853e-07 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 15 15 15 5 9 6 12 12 6 9 16 17 18 10 11 12 13 14 15 19 20 13 21 14 22 23 24 25 26 27 2.0348 2.0178 1.474 1.4128 1.2572 1.5408 1.5275 1.1006 1.101 1.1076 1.4198 1.4196 1.4825 1.4213 1.4209 1.5169 1.1036 1.1003 1.4071 1.0951 1.4082 1.0936 1.0963 1.0963 1.1038 1.1039 1.1076 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 1 6 6 9 3 3 3 5 5 17 10 10 11 13 13 14 2 2 2 5 5 19 7 7 13 7 7 14 3 3 4 8 8 10 8 8 11 8 8 8 25 25 26 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 6 9 16 9 16 16 5 17 18 17 18 18 11 12 12 14 15 15 5 19 20 19 20 20 13 21 21 14 22 22 4 7 7 10 23 23 11 24 24 25 26 27 26 27 27 115.5182 109.2349 110.4786 104.288 110.6486 110.6852 111.3194 111.8604 104.8366 108.983 111.6186 108.6927 110.8016 119.5034 118.2505 122.243 118.3117 120.8503 120.8318 112.7636 104.3204 105.697 110.1838 112.7252 110.767 120.1109 118.7206 121.168 119.8756 119.3058 120.8157 121.8988 111.9466 126.153 121.0002 119.3845 119.6151 121.1966 119.311 119.492 111.575 111.6051 110.7482 108.2272 107.2542 107.2232 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 1 1 1 9 9 9 16 16 16 1 1 1 6 6 6 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 7 7 21 21 7 7 22 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 5 17 18 4 7 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 13 21 13 21 14 22 14 22 3 4 3 4 10 23 10 23 11 24 11 24 25 26 27 25 26 27 8 23 8 23 8 24 8 81.7569 -157.116 -38.4545 1.2647 -179.1722 64.1128 -53.002 -175.5062 -174.0526 68.8326 -53.6717 -50.1638 -167.2786 70.2172 -68.9194 174.9741 50.6742 169.98 53.8735 -70.4264 46.4562 -69.6503 166.0497 -0.2748 179.4736 -179.6482 0.1002 0.1739 -179.2081 179.5213 0.1393 -176.3454 3.1952 4.2993 -176.16 0.3353 -179.4956 -178.7665 1.4026 -0.4381 179.3354 178.6639 -1.5627 -151.9457 -30.7228 88.6561 28.9753 150.1981 -90.423 0.0167 179.8471 -179.7255 0.105 0.1872 -179.5859 179.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.92449999999985 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633973 0.000000 3.093660 5.324946 0.000000 4.324325 5.343267 2.256975 0.000000 1.981248 2.890996 2.441992 3.072639 0.000000 2.869720 4.272152 1.446936 2.679036 1.532153 0.000000 4.643654 6.993256 2.349525 2.430123 4.340384 3.701082 0.000000 6.794122 9.561116 4.952287 5.116561 6.983632 6.384958 2.802178 0.000000 2.888060 1.958710 3.780239 4.249224 1.515316 2.508945 5.801938 8.484458 0.000000 5.864070 7.902246 3.644689 2.935095 5.442904 4.883480 1.406344 2.427261 6.863600 0.000000 4.590106 7.527369 2.702169 3.656194 4.802224 4.139360 1.404642 2.427681 6.279333 2.435091 0.000000 3.886222 5.735338 1.390595 1.210966 3.080327 2.426239 1.472532 4.274325 4.463325 2.473357 2.510743 0.000000 6.826629 9.141794 4.765718 4.322489 6.670187 6.106061 2.422736 1.406886 8.132935 1.392512 2.804176 3.756187 0.000000 5.770988 8.820490 4.092026 4.840962 6.159752 5.530690 2.421957 1.405902 7.647564 2.803497 1.393548 3.781405 2.431517 0.000000 8.107739 10.979438 6.406532 6.586580 8.435198 7.847332 4.294030 1.491904 9.941664 3.792037 3.793279 5.766143 2.512458 2.512766 0.000000 2.515984 2.974034 2.698809 2.488333 1.122271 2.182669 4.050151 6.687879 2.193992 4.941193 4.752709 2.794494 6.203917 6.055361 8.140417 0.000000 3.060125 4.728891 1.990685 3.707422 2.219904 1.107340 4.327115 6.820108 2.843953 5.608228 4.466538 3.259463 6.726030 5.810739 8.227790 3.131271 0.000000 3.882634 4.539184 2.089796 2.490304 2.192956 1.108133 4.011686 6.761690 2.795666 4.991950 4.705208 2.624557 6.294875 6.071289 8.238615 2.549351 1.824225 0.000000 3.889287 2.503451 4.069093 4.213520 2.176911 2.696003 6.061252 8.833385 1.108480 7.021999 6.698813 4.626265 8.355636 8.087052 10.316764 2.635769 3.087979 2.523668 0.000000 2.999088 2.512160 4.175668 5.087794 2.193676 2.887119 6.371392 8.971186 1.107397 7.548416 6.649302 5.110858 8.762781 8.003084 10.399983 3.122894 2.786805 3.316211 1.791527 0.000000 6.236966 7.776846 4.012263 2.649229 5.520744 5.034469 2.165438 3.422851 6.835827 1.093789 3.422503 2.667980 2.164683 3.897209 4.675458 4.873297 5.887760 4.939160 6.862427 7.632755 0.000000 3.908835 7.087002 2.343155 3.931327 4.340509 3.666014 2.164461 3.423906 5.754304 3.423448 1.094570 2.730072 3.898672 2.166530 4.677591 4.529221 3.776867 4.412142 6.263555 5.968151 4.319975 0.000000 7.794658 9.913008 5.739212 4.999370 7.553586 7.025170 3.409294 2.166820 8.986885 2.151878 3.892869 4.624157 1.088694 3.418947 2.722033 6.993345 7.700897 7.117798 9.151547 9.678844 2.490039 4.987362 0.000000 6.092346 9.380607 4.725554 5.781817 6.738701 6.119597 3.407992 2.166173 8.194019 3.892183 2.152228 4.660057 3.419251 1.088688 2.723353 6.757219 6.237708 6.763415 8.711580 8.428284 4.985887 2.490988 4.320344 0.000000 8.128842 11.208132 6.756688 7.189205 8.705764 8.193413 4.826638 2.165862 10.212820 4.560617 4.060030 6.278760 3.397451 2.687634 1.099009 8.480482 8.490642 8.708638 10.687724 10.594438 5.515579 4.771727 3.722171 2.486796 0.000000 8.695335 11.386175 7.069496 6.943266 8.970269 8.484124 4.825693 2.165451 10.477444 4.060969 4.557674 6.266435 2.691659 3.392544 1.099047 8.552264 8.968312 8.823911 10.834149 11.018767 4.773456 5.512163 2.495056 3.715687 1.765220 0.000000 8.789660 11.663540 6.824756 7.065268 9.010815 8.261322 4.788362 2.144350 10.493490 4.279213 4.287668 6.234817 3.030961 3.041978 1.101488 8.778529 8.571295 8.579866 10.799337 10.916755 5.118655 5.131430 3.138347 3.158328 1.768530 1.768625 0.000000 0.8739749 0.1300163 0.1218342 -9.96895 -9.92830 -9.92539 -9.91707 -9.91557 -9.91183 -9.91118 -9.89835 -1.03738 -0.95499 -0.80421 -0.79909 -0.75070 -0.73121 -0.70041 -0.69112 -0.66096 -0.63177 -0.57279 -0.56245 -0.55156 -0.51563 -0.49240 -0.45633 -0.44616 -0.43678 -0.42324 -0.41725 -0.40243 -0.39545 -0.39206 -0.38771 -0.38559 -0.37899 -0.35265 -0.34736 -0.33574 -0.32523 -0.32191 -0.31484 -0.30409 -0.27386 -0.25433 -0.24859 -0.24622 -0.24198 -0.24070 -0.23617 -0.23135 -0.08434 -0.05990 -0.04651 -0.04251 0.00430 0.02464 0.02651 0.04242 0.06034 0.06155 0.06532 0.07757 0.09085 0.09483 0.10279 0.10968 0.12063 0.13065 0.13733 0.14848 0.15071 0.15149 0.15952 0.16416 0.16615 0.17477 0.18826 0.19091 0.19608 0.19773 0.22786 0.23500 0.23989 0.25097 0.25877 0.26626 0.26959 0.29172 0.29698 0.30907 0.32003 0.32285 0.32798 0.33983 0.34807 0.35851 0.36451 0.36814 0.37706 0.38369 0.38667 0.39659 0.39894 0.40196 0.40922 0.41328 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|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|V|V|V|V -18.80711 -18.76679 -10.03248 -9.97958 -9.97735 -9.96895 -9.92830 -9.92539 -9.91707 -9.91557 -9.91183 -9.91118 -9.89835 -1.03738 -0.95499 -0.80421 -0.79909 -0.75070 -0.73121 -0.70041 -0.69112 -0.66096 -0.63177 -0.57279 -0.56245 -0.55156 -0.51563 -0.49240 -0.45633 -0.44616 -0.43678 -0.42324 -0.41725 -0.40243 -0.39545 -0.39206 -0.38771 -0.38559 -0.37899 -0.35265 -0.34736 -0.33574 -0.32523 -0.32191 -0.31484 -0.30409 -0.27386 -0.25433 -0.24859 -0.24622 -0.24198 -0.24070 -0.23617 -0.23135 -0.08434 -0.05990 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1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 1.21336 0.76727 1.35355 0.94470 1.35937 0.51714 0.17679 0.53614 0.03402 0.02035 0.03214 1.21319 0.77148 1.24218 1.36278 1.05411 0.44344 0.52980 0.26598 0.02254 0.02192 0.02019 1.13233 0.85931 0.94595 0.89138 1.02549 1.22931 1.19071 0.21964 0.39659 0.36923 1.13243 0.85924 0.96991 0.84099 1.23327 1.07230 1.11169 0.36567 0.28218 0.35658 1.17448 0.81405 0.72687 0.70579 0.87973 0.74252 0.93916 0.07744 0.10359 0.25386 1.17440 0.81413 0.74829 0.60248 0.70057 0.97245 0.92257 0.03276 0.19447 0.13034 1.17428 0.81389 0.75236 0.44983 0.88439 0.90460 0.85203 -0.03979 -0.12780 0.10987 1.17442 0.81401 0.76474 0.35799 0.90725 0.88261 0.79003 -0.10657 -0.13247 0.07464 1.17438 0.81414 0.72003 0.82715 0.84248 0.96421 0.81323 0.09364 0.30465 0.14458 1.17438 0.81397 0.75514 0.54794 0.92210 0.90547 0.79108 0.06493 0.19108 0.18911 1.17438 0.81393 0.75588 0.55846 0.93701 0.88736 0.79287 0.07206 0.11334 0.20201 1.17453 0.81377 0.80700 0.20256 0.91710 0.80211 0.77024 0.07416 0.12805 0.12263 1.17435 0.81403 0.75163 0.54078 0.92496 0.88862 0.81935 0.12950 0.12161 0.22599 1.17435 0.81402 0.75146 0.53860 0.91644 0.90318 0.81348 0.06741 0.21056 0.20607 1.17415 0.81430 0.72441 0.72567 0.88743 0.93321 0.93153 0.15051 0.24156 0.23679 0.49733 0.15014 0.51009 0.23266 0.50719 0.25015 0.50533 0.20331 0.50475 0.19256 0.51270 0.22224 0.51095 0.21511 0.51869 0.23801 0.51870 0.23800 0.51172 0.25688 0.51158 0.25747 0.50797 0.25043 2.9248 0.4491 2.4781 3.8597 -96.9056 -109.1684 -106.0566 -6.5600 -13.0286 -0.9566 7.1380 -5.1249 -2.0131 -6.5600 -13.0286 -0.9566 354.0743 67.4000 47.5081 100.2475 40.9006 48.5742 70.0892 27.5805 20.2387 -11.6332 -7923.4213 -884.4993 -490.4459 -315.3677 -353.8844 -214.3585 10.8086 -117.8343 9.9033 -1466.3920 -1342.9737 -231.2752 -13.7351 -54.5589 -54.6193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.92449999999985 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696671 0.000000 3.299214 5.442664 0.000000 4.759913 5.500607 2.335362 0.000000 2.034800 2.964777 2.497555 3.243776 0.000000 2.929188 4.353810 1.473955 2.724981 1.540782 0.000000 5.111615 7.157612 2.399891 2.444892 4.472986 3.753348 0.000000 7.362067 9.785960 5.061466 5.155006 7.171970 6.507552 2.851386 0.000000 2.940841 2.017781 3.835607 4.256996 1.527512 2.523331 5.873245 8.637979 0.000000 6.332151 7.998689 3.707914 2.906440 5.549049 4.928104 1.419774 2.461717 6.870767 0.000000 5.114617 7.793393 2.771654 3.714011 4.992234 4.244389 1.419570 2.464752 6.468485 2.452768 0.000000 4.269333 5.876368 1.412830 1.257226 3.194316 2.441897 1.482490 4.333232 4.490553 2.491196 2.541358 0.000000 7.341239 9.269397 4.848547 4.312064 6.801642 6.179928 2.449487 1.421326 8.183343 1.407062 2.824830 3.789451 0.000000 6.325838 9.093278 4.179511 4.889601 6.357410 5.652515 2.447418 1.420908 7.850212 2.820279 1.408232 3.821635 2.440244 0.000000 8.711248 11.236353 6.542121 6.645482 8.651868 7.999945 4.368147 1.516932 10.131830 3.852332 3.854468 5.849935 2.555874 2.555279 0.000000 2.541117 3.036468 2.696172 2.753407 1.100644 2.187119 4.124454 6.772018 2.183392 5.007764 4.831698 2.906734 6.267628 6.127818 8.242476 0.000000 3.036346 4.792507 2.053250 3.740115 2.199138 1.100999 4.432168 7.028835 2.865274 5.706225 4.648474 3.293887 6.870002 6.025080 8.474862 3.101167 0.000000 3.923716 4.543376 2.112191 2.409468 2.166704 1.107579 3.995856 6.816423 2.700628 4.962935 4.749685 2.568808 6.296634 6.130996 8.323064 2.578532 1.817983 0.000000 3.937697 2.528010 4.072389 4.024397 2.171264 2.720500 5.974556 8.810268 1.103562 6.841310 6.749913 4.510904 8.213541 8.138016 10.324089 2.591215 3.172317 2.427355 0.000000 3.051394 2.546270 4.265872 5.092235 2.200587 2.891011 6.506939 9.232226 1.100318 7.618675 6.934525 5.164666 8.897389 8.322123 10.711137 3.104270 2.802839 3.183976 1.813734 0.000000 6.644139 7.788724 4.055001 2.573859 5.576825 5.039374 2.170063 3.459337 6.753031 1.095071 3.437755 2.670156 2.184930 3.915192 4.739165 4.930189 5.930557 4.867941 6.578123 7.592913 0.000000 4.426517 7.420537 2.406316 4.017374 4.563569 3.796242 2.175023 3.457774 6.020815 3.440432 1.093554 2.762130 3.918307 2.181002 4.734973 4.618188 3.990732 4.488616 6.420077 6.340442 4.333831 0.000000 8.301769 9.996667 5.825702 4.973673 7.668766 7.092536 3.440854 2.179737 8.998758 2.169417 3.921147 4.659737 1.096326 3.435228 2.759182 7.051868 7.836818 7.110800 8.956793 9.771724 2.515641 5.014600 0.000000 6.649766 9.704465 4.816319 5.848203 6.957761 6.261653 3.438610 2.178517 8.454522 3.916527 2.169093 4.706870 3.434739 1.096271 2.757091 6.829674 6.483777 6.849389 8.833866 8.824253 5.011405 2.508180 4.342698 0.000000 8.725721 11.493931 6.867619 7.258282 8.920193 8.336152 4.887939 2.179615 10.432466 4.611542 4.106207 6.352005 3.432838 2.716444 1.103757 8.559964 8.733785 8.786259 10.731606 10.951326 5.571310 4.813921 3.758276 2.505060 0.000000 9.284297 11.590423 7.184129 6.985750 9.154338 8.607514 4.889733 2.180108 10.616235 4.110435 4.611234 6.338983 2.724623 3.427322 1.103910 8.629015 9.182340 8.874916 10.773199 11.276683 4.828367 5.563150 2.521567 3.747241 1.788610 0.000000 9.389805 11.924589 6.982097 7.103606 9.238717 8.431715 4.860592 2.172163 10.688777 4.338251 4.348692 6.315661 3.076100 3.088173 1.107601 8.900013 8.839445 8.684521 10.819356 11.227523 5.181323 5.190271 3.180920 3.201467 1.780531 1.780298 0.000000 0.7711157 0.1223680 0.1132893 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6328 NPrTT= 31197 LenC2= 5744 LenP2D= 18925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 8.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -602.577577505596 -602.577755936706 -0.000178431110 -602.743222099911 -0.165466163205 -602.748708113074 -0.005486013163 -602.825773214341 -0.077065101267 -602.828355274148 -0.002582059806 -602.828596718818 -0.000241444670 -602.828689452403 -0.000092733585 -602.828692974586 -0.000003522183 -602.828693110146 -0.000000135561 -602.828693144401 -0.000000034255 -602.828693146015 -0.000000001614 -602.828693146363 -0.000000000348 -602.828693146356 0.000000000007 -602.828693146366 -0.000000000010 -602.828693146 15 5.828163555303e+02 -3.159454518972e+03 1.091492263722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199848. IVT= 113644 IEndB= 113644 NGot= 939524096 MDV= 818096777 LenX= 818096777 LenY= 818065360 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.15071963e+00 1.76675685e-01 9.74962575e-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 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001817041 -0.015875594 -0.002903242 -0.011636901 -0.002044774 -0.014219245 0.011313283 -0.013683294 0.013243032 -0.023750020 0.055671384 -0.037038002 0.001520836 0.017096119 -0.007595674 0.000743066 -0.001095244 0.009029391 -0.004448636 0.005612190 -0.002849684 0.006042985 -0.002239338 -0.002210988 -0.002636693 0.004011822 0.017065704 -0.004375012 0.009452590 -0.004330806 -0.007775414 -0.008174146 0.008270564 0.021826478 -0.040610485 0.026685440 0.002119897 0.002550758 -0.002110732 0.000074591 -0.002890916 0.001442819 0.012916626 -0.004047626 -0.001794228 -0.005275437 -0.005062844 0.011246687 -0.007178352 0.002628956 -0.003464490 -0.003811816 -0.000661269 -0.001978511 0.002552734 -0.001242049 -0.002584495 0.002781055 0.000592181 -0.003040533 -0.001654995 0.000629020 -0.000081134 0.000052510 0.001066356 -0.000870080 0.003650060 0.002110775 -0.002510063 0.002112443 -0.004125674 0.001196627 -0.000720329 -0.003517859 0.001229896 0.000694027 0.002590501 -0.002738228 0.003045975 0.001258460 0.002909975 0.055671384 0.011526566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.839266305249 -602.839294579291 -0.000028274041 -602.839292566420 0.000002012871 -602.839295041305 -0.000002474885 -602.839295059007 -0.000000017702 -602.839295082304 -0.000000023297 -602.839295083389 -0.000000001085 -602.839295083399 -0.000000000010 -602.839295083424 -0.000000000025 -602.839295083 9 5.821602899192e+02 -3.126375969434e+03 1.075316938465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199848. IVT= 113644 IEndB= 113644 NGot= 939524096 MDV= 818096777 LenX= 818096777 LenY= 818065360 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V -18.817996 -18.769849 -10.038520 -9.983321 -9.983181 -9.974450 -9.935661 -9.932783 -9.922033 -9.921952 -9.917805 -9.917497 -9.904727 -1.018668 -0.941138 -0.797945 -0.792411 -0.743285 -0.727223 -0.700182 -0.689194 -0.660096 -0.632829 -0.574772 -0.562527 -0.553058 -0.517528 -0.489847 -0.457852 -0.438756 -0.436314 -0.423794 -0.417623 -0.403203 -0.390480 -0.389931 -0.386407 -0.382948 -0.382061 -0.351520 -0.348628 -0.335151 -0.324694 -0.321825 -0.316437 -0.305328 -0.274147 -0.254005 -0.250079 -0.246658 -0.243063 -0.240718 -0.237905 -0.233811 -0.093731 -0.074690 -0.056995 -0.050950 -0.004423 0.023998 0.027086 0.039868 0.053151 0.060533 0.063795 0.071318 0.086838 0.091056 0.097041 0.104285 0.114282 0.126723 0.133228 0.140327 0.143914 0.148348 0.155597 0.160794 0.170805 0.174006 0.178288 0.186612 0.189335 0.194263 0.217162 0.222636 0.235698 0.241501 0.247618 0.259890 0.263896 0.289799 0.291386 0.305365 0.315384 0.317853 0.328234 0.333762 0.339129 0.351484 0.357930 0.358036 0.373925 0.375630 0.379268 0.388825 0.393743 0.397201 0.405563 0.409538 0.417783 0.424137 0.434366 0.441450 0.447110 0.456378 0.471815 0.483417 0.488357 0.489424 0.504095 0.516835 0.530583 0.545267 0.570635 0.617064 0.625989 0.654603 0.665354 0.711266 0.731931 0.738457 0.774298 0.823161 0.840020 0.874439 0.886813 0.896796 0.905633 0.923975 0.948043 0.955199 0.968149 0.995458 1.031611 1.039555 1.046059 1.073837 1.077068 1.088268 1.117527 1.162587 1.182470 1.200669 1.255259 1.258709 1.296883 1.344482 1.457117 1.689611 1.751559 6.536375 6.611702 22.273410 22.425249 22.472712 22.542615 22.560399 22.565481 22.595757 22.629340 22.657650 22.702117 22.770694 41.513034 41.548684 29.115447 29.117013 15.956078 15.959688 15.957764 15.958151 15.956723 15.953506 15.954159 15.954567 15.954740 15.954768 15.955931 2.467726 2.799031 1.400648 1.178630 0.767388 1.454929 1.104806 1.595114 1.442258 1.523188 1.560499 1.483069 1.406044 1.512914 1.300070 1.081157 1.363915 1.479765 1.303701 1.347374 1.713530 1.226577 1.430433 1.190992 1.153228 1.306989 1.189420 1.155111 1.232319 1.468967 1.287240 1.559230 1.634376 2.110279 0.866382 0.823635 0.866198 1.541313 1.163555 1.465414 1.374194 1.833409 1.342349 1.370341 1.376171 1.871027 0.578633 0.356141 0.655497 1.329237 0.422887 0.695862 0.564000 1.109006 1.156126 1.545016 1.243658 1.110750 1.252282 1.073686 1.759770 1.297607 1.347447 1.210704 1.110762 1.246883 1.189334 1.349922 1.329634 1.288937 1.017863 1.637692 1.839789 1.419035 1.598016 1.528252 1.308349 1.393060 1.402920 1.171020 1.505326 1.445911 1.326950 1.461402 1.352249 2.024395 1.791164 1.706181 2.069784 1.477728 1.912072 1.758580 2.084312 2.075563 1.655611 2.026631 1.550127 2.004379 1.594710 1.983200 1.521478 1.188707 1.671137 1.477616 1.707631 1.389179 1.394851 1.422804 1.946232 1.833572 2.337838 2.165487 3.337222 2.509827 2.056590 1.994169 2.696306 2.553799 2.441952 2.379798 2.748534 2.528353 2.866800 3.046302 2.820231 2.811923 2.935769 2.842640 2.998545 2.966225 3.061221 2.663505 2.927830 2.719012 2.665896 2.705145 2.794300 2.638116 2.740865 2.795207 2.688379 2.858538 2.659507 2.897290 2.827066 2.941710 5.065837 5.348070 3.116177 3.127427 57.409366 57.402443 57.410366 57.395719 57.407764 57.407137 57.372170 57.391498 57.387492 57.397811 57.381580 105.847807 105.839683 5.821602899192D+02 PT1401.100S 2018-01-11T02:03:56.000+01:00 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 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.045167 0.052388 -0.259948 -0.224252 -0.417483 -0.292453 0.226341 0.473333 -0.698489 -0.355201 -0.307298 0.187857 -0.390828 -0.395584 -0.819579 0.352528 0.257247 0.242661 0.291360 0.302687 0.265057 0.273945 0.243299 0.243299 0.231394 0.230951 0.241602 0.00000 -9.97445 -9.93566 -9.93278 -9.92203 -9.92195 -9.91780 -9.91750 -9.90473 -1.01867 -0.94114 -0.79794 -0.79241 -0.74328 -0.72722 -0.70018 -0.68919 -0.66010 -0.63283 -0.57477 -0.56253 -0.55306 -0.51753 -0.48985 -0.45785 -0.43876 -0.43631 -0.42379 -0.41762 -0.40320 -0.39048 -0.38993 -0.38641 -0.38295 -0.38206 -0.35152 -0.34863 -0.33515 -0.32469 -0.32183 -0.31644 -0.30533 -0.27415 -0.25400 -0.25008 -0.24666 -0.24306 -0.24072 -0.23790 -0.23381 -0.09373 -0.07469 -0.05699 -0.05095 -0.00442 0.02400 0.02709 0.03987 0.05315 0.06053 0.06380 0.07132 0.08684 0.09106 0.09704 0.10429 0.11428 0.12672 0.13323 0.14033 0.14391 0.14835 0.15560 0.16079 0.17081 0.17401 0.17829 0.18661 0.18933 0.19426 0.21716 0.22264 0.23570 0.24150 0.24762 0.25989 0.26390 0.28980 0.29139 0.30536 0.31538 0.31785 0.32823 0.33376 0.33913 0.35148 0.35793 0.35804 0.37393 0.37563 0.37927 0.38882 0.39374 0.39720 0.40556 0.40954 0.41778 0.42414 0.43437 0.44145 0.44711 0.45638 0.47181 0.48342 0.48836 0.48942 0.50410 0.51684 0.53058 0.54527 0.57064 0.61706 0.62599 0.65460 0.66535 0.71127 0.73193 0.73846 0.77430 0.82316 0.84002 0.87444 0.88681 0.89680 0.90563 0.92397 0.94804 0.95520 0.96815 0.99546 1.03161 1.03956 1.04606 1.07384 1.07707 1.08827 1.11753 1.16259 1.18247 1.20067 1.25526 1.25871 1.29688 1.34448 1.45712 1.68961 1.75156 6.53638 6.61170 22.27341 22.42525 22.47271 22.54262 22.56040 22.56548 22.59576 22.62934 22.65765 22.70212 22.77069 41.51303 41.54868 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|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|V|V|V|V -18.81800 -18.76985 -10.03852 -9.98332 -9.98318 -9.97445 -9.93566 -9.93278 -9.92203 -9.92195 -9.91780 -9.91750 -9.90473 -1.01867 -0.94114 -0.79794 -0.79241 -0.74328 -0.72722 -0.70018 -0.68919 -0.66010 -0.63283 -0.57477 -0.56253 -0.55306 -0.51753 -0.48985 -0.45785 -0.43876 -0.43631 -0.42379 -0.41762 -0.40320 -0.39048 -0.38993 -0.38641 -0.38295 -0.38206 -0.35152 -0.34863 -0.33515 -0.32469 -0.32183 -0.31644 -0.30533 -0.27415 -0.25400 -0.25008 -0.24666 -0.24306 -0.24072 -0.23790 -0.23381 -0.09373 -0.07469 -0.05699 -0.05095 -0.00442 0.02400 0.02709 0.03987 0.05315 0.06053 0.06380 0.07132 0.08684 0.09106 0.09704 0.10429 0.11428 0.12672 0.13323 0.14033 0.14391 0.14835 0.15560 0.16079 0.17081 0.17401 0.17829 0.18661 0.18933 0.19426 0.21716 0.22264 0.23570 0.24150 0.24762 0.25989 0.26390 0.28980 0.29139 0.30536 0.31538 0.31785 0.32823 0.33376 0.33913 0.35148 0.35793 0.35804 0.37393 0.37563 0.37927 0.38882 0.39374 0.39720 0.40556 0.40954 0.41778 0.42414 0.43437 0.44145 0.44711 0.45638 0.47181 0.48342 0.48836 0.48942 0.50410 0.51684 0.53058 0.54527 0.57064 0.61706 0.62599 0.65460 0.66535 0.71127 0.73193 0.73846 0.77430 0.82316 0.84002 0.87444 0.88681 0.89680 0.90563 0.92397 0.94804 0.95520 0.96815 0.99546 1.03161 1.03956 1.04606 1.07384 1.07707 1.08827 1.11753 1.16259 1.18247 1.20067 1.25526 1.25871 1.29688 1.34448 1.45712 1.68961 1.75156 6.53638 6.61170 22.27341 22.42525 22.47271 22.54262 22.56040 22.56548 22.59576 22.62934 22.65765 22.70212 22.77069 41.51303 41.54868 0.00010 -0.00002 0.00008 -0.00008 -0.00025 -0.00028 -0.00001 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00536 -0.00925 -0.11927 0.20702 -0.27050 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21451 0.76715 1.36805 0.91892 1.36291 0.53988 0.17682 0.54876 0.03329 0.01918 0.03154 1.21470 0.76982 1.22461 1.36106 1.06122 0.44300 0.53721 0.29156 0.02322 0.02242 0.01986 1.13240 0.85925 0.95013 0.90825 1.01065 1.20389 1.19937 0.22581 0.38380 0.39006 1.13252 0.85916 0.97384 0.86119 1.24270 1.05402 1.08057 0.39520 0.28289 0.37466 1.17453 0.81404 0.73143 0.70441 0.88478 0.70753 0.94640 0.07885 0.11041 0.23842 1.17441 0.81413 0.74701 0.61191 0.69396 0.97070 0.92311 0.02282 0.17557 0.14485 1.17432 0.81393 0.75165 0.46779 0.87493 0.89922 0.84690 -0.05180 -0.11061 0.10888 1.17447 0.81404 0.76357 0.38784 0.89698 0.87281 0.78493 -0.09944 -0.11865 0.07615 1.17443 0.81416 0.72433 0.81610 0.83809 0.95364 0.80311 0.10963 0.25364 0.17495 1.17441 0.81400 0.75572 0.55738 0.91385 0.89934 0.78941 0.06608 0.18475 0.18556 1.17441 0.81397 0.75568 0.56596 0.92652 0.88153 0.79467 0.07350 0.12244 0.20712 1.17463 0.81380 0.80574 0.24720 0.90063 0.79448 0.74918 0.07345 0.11529 0.13874 1.17439 0.81405 0.75143 0.55323 0.91552 0.88112 0.81784 0.11720 0.12235 0.22789 1.17439 0.81405 0.75139 0.55052 0.90814 0.89652 0.80934 0.06947 0.20159 0.20132 1.17419 0.81433 0.72363 0.73227 0.87456 0.93106 0.92868 0.14911 0.24023 0.23471 0.50656 0.15150 0.51152 0.22440 0.50582 0.25343 0.50625 0.20263 0.50688 0.19234 0.51083 0.22133 0.51140 0.21737 0.51528 0.24733 0.51538 0.24790 0.50951 0.26035 0.50930 0.26080 0.50541 0.25320 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 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.019002 0.031314 -0.263614 -0.256767 -0.390805 -0.278460 0.224812 0.447311 -0.662087 -0.340490 -0.315788 0.186858 -0.375025 -0.376740 -0.802762 0.341936 0.264075 0.240746 0.291112 0.300775 0.267837 0.271231 0.237382 0.236720 0.230138 0.229903 0.241385 0.00000 1.31676680e+00 2.29249322e-01 8.70274928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3469 0.5827 2.2120 4.0539 -97.6101 -110.7662 -105.9756 -7.7284 -12.9217 -1.0688 7.1739 -5.9822 -1.1917 -7.7284 -12.9217 -1.0688 394.3721 72.7227 38.1426 109.3134 45.9530 45.4055 77.8443 30.2009 16.0124 -13.3546 -8482.3819 -955.3776 -508.0263 -363.3813 -368.4149 -244.4330 32.7017 -120.8003 37.6076 -1574.2145 -1438.1114 -248.3607 0.4142 -51.4516 -64.8895 0 -602.8392951 6.475E-9 5.656E-5 5.3336016,-4.4476348,-0.8859668,-5.7458905,-9.6069799,-0.7946194 C01 [X(C11H12Br2O2)] 1.3167668 0.2292493 0.8702749 @ 0.000005931 0.000036300 0.000011840 0.000031070 0.000010482 0.000064332 0.000049523 -0.000052191 0.000018601 0.000071428 -0.000106530 0.000059696 -0.000042136 -0.000084171 -0.000050854 0.000012964 -0.000006762 0.000050930 0.000171175 -0.000111542 0.000011516 0.000044357 -0.000022311 -0.000011569 -0.000045171 -0.000081355 -0.000159413 -0.000060597 0.000012219 0.000016547 -0.000009404 0.000025880 0.000006243 -0.000257188 0.000202341 -0.000078400 0.000008877 0.000003130 -0.000002978 -0.000012218 0.000021429 -0.000011956 -0.000045596 0.000013594 0.000022274 0.000003075 0.000043477 0.000014829 -0.000006196 0.000022783 -0.000000574 -0.000008300 0.000025248 -0.000012609 0.000021852 0.000031767 0.000043539 0.000018626 0.000040308 0.000035922 0.000013267 0.000002871 -0.000011047 -0.000000628 -0.000005703 -0.000001394 0.000005024 0.000003620 -0.000010501 0.000001122 -0.000013278 0.000005524 0.000003901 -0.000021387 0.000006811 0.000005615 0.000005340 -0.000021455 0.000019627 0.000004441 0.000004146 323.92449999999985 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000238829 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.92449999999985 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23654.inp" -scrdir="/scratch/" chk=000238829-Freq.chk nprocshared=4 mem=7GB #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 000238829 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 3 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 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| 0.000197 0.000066 0.095594 0.033287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.0594062424 176 398 176 54 54 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 27 27 27 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 0 323.92449999999985 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696671 0.000000 3.299214 5.442664 0.000000 4.759913 5.500608 2.335362 0.000000 2.034800 2.964777 2.497555 3.243776 0.000000 2.929189 4.353810 1.473954 2.724981 1.540783 0.000000 5.111615 7.157612 2.399891 2.444892 4.472986 3.753348 0.000000 7.362067 9.785960 5.061466 5.155006 7.171969 6.507552 2.851386 0.000000 2.940841 2.017780 3.835607 4.256996 1.527512 2.523332 5.873245 8.637979 0.000000 6.332151 7.998689 3.707915 2.906440 5.549049 4.928104 1.419774 2.461717 6.870767 0.000000 5.114617 7.793393 2.771654 3.714011 4.992234 4.244389 1.419570 2.464752 6.468486 2.452768 0.000000 4.269334 5.876369 1.412830 1.257226 3.194316 2.441897 1.482490 4.333232 4.490553 2.491196 2.541358 0.000000 7.341239 9.269397 4.848548 4.312064 6.801643 6.179929 2.449487 1.421326 8.183344 1.407063 2.824830 3.789451 0.000000 6.325837 9.093278 4.179511 4.889601 6.357410 5.652515 2.447418 1.420908 7.850212 2.820280 1.408232 3.821635 2.440244 0.000000 8.711248 11.236353 6.542122 6.645483 8.651869 7.999945 4.368147 1.516933 10.131830 3.852333 3.854468 5.849936 2.555873 2.555280 0.000000 2.541117 3.036469 2.696172 2.753407 1.100644 2.187119 4.124453 6.772018 2.183393 5.007764 4.831698 2.906734 6.267628 6.127818 8.242476 0.000000 3.036346 4.792507 2.053249 3.740116 2.199138 1.100999 4.432168 7.028835 2.865274 5.706225 4.648474 3.293887 6.870002 6.025079 8.474862 3.101167 0.000000 3.923717 4.543376 2.112191 2.409468 2.166705 1.107580 3.995856 6.816422 2.700629 4.962934 4.749684 2.568808 6.296634 6.130995 8.323064 2.578532 1.817984 0.000000 3.937697 2.528010 4.072389 4.024397 2.171264 2.720500 5.974556 8.810268 1.103562 6.841310 6.749912 4.510904 8.213541 8.138016 10.324090 2.591216 3.172317 2.427355 0.000000 3.051394 2.546271 4.265872 5.092234 2.200587 2.891011 6.506938 9.232225 1.100318 7.618675 6.934525 5.164666 8.897390 8.322122 10.711137 3.104271 2.802839 3.183976 1.813733 0.000000 6.644139 7.788725 4.055002 2.573860 5.576825 5.039374 2.170063 3.459337 6.753032 1.095070 3.437755 2.670156 2.184930 3.915193 4.739165 4.930190 5.930558 4.867941 6.578123 7.592914 0.000000 4.426517 7.420537 2.406316 4.017374 4.563569 3.796242 2.175023 3.457774 6.020815 3.440432 1.093554 2.762130 3.918307 2.181002 4.734973 4.618188 3.990731 4.488615 6.420077 6.340441 4.333831 0.000000 8.301769 9.996667 5.825702 4.973674 7.668766 7.092537 3.440854 2.179737 8.998759 2.169417 3.921147 4.659737 1.096326 3.435228 2.759182 7.051868 7.836818 7.110800 8.956793 9.771724 2.515641 5.014600 0.000000 6.649766 9.704466 4.816320 5.848204 6.957761 6.261653 3.438611 2.178517 8.454523 3.916527 2.169094 4.706870 3.434739 1.096271 2.757091 6.829674 6.483777 6.849389 8.833867 8.824253 5.011406 2.508181 4.342698 0.000000 8.725721 11.493931 6.867620 7.258282 8.920192 8.336152 4.887939 2.179615 10.432467 4.611542 4.106207 6.352005 3.432838 2.716444 1.103757 8.559964 8.733785 8.786259 10.731606 10.951325 5.571310 4.813921 3.758276 2.505060 0.000000 9.284297 11.590422 7.184129 6.985750 9.154338 8.607514 4.889733 2.180108 10.616235 4.110435 4.611234 6.338983 2.724623 3.427322 1.103910 8.629014 9.182340 8.874915 10.773199 11.276683 4.828367 5.563150 2.521567 3.747241 1.788610 0.000000 9.389805 11.924589 6.982097 7.103606 9.238717 8.431716 4.860593 2.172164 10.688778 4.338252 4.348692 6.315661 3.076100 3.088174 1.107601 8.900013 8.839445 8.684520 10.819357 11.227523 5.181324 5.190272 3.180920 3.201467 1.780531 1.780299 0.000000 C11H12Br2O2 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 0 323.92449999999985 AuxInfo=1/0/N:15,13,14,10,11,9,6,8,7,5,12,2,1,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,14.1/rA:27BrBrOO1CCC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s5;;;s2s5;s7;s7;s3s4s7;s8s10;s8s11;s8;s5;s6;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7711156 0.1223680 0.1132893 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= 6328 NPrTT= 31197 LenC2= 5744 LenP2D= 18925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 8.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -602.595899325232 -602.548572061695 0.047327263536 -602.725228536032 -0.176656474337 -602.776191400414 -0.050962864382 -602.835105497487 -0.058914097074 -602.838883536342 -0.003778038855 -602.839183800889 -0.000300264547 -602.839291804734 -0.000108003845 -602.839299046086 -0.000007241352 -602.839299328368 -0.000000282283 -602.839299390270 -0.000000061902 -602.839299393715 -0.000000003445 -602.839299394355 -0.000000000639 -602.839299394401 -0.000000000046 -602.839299394395 0.000000000005 -602.839299394 15 5.821604199762e+02 -3.126376220183e+03 1.075317094570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200136. IVT= 113932 IEndB= 113932 NGot= 939524096 MDV= 818096489 LenX= 818096489 LenY= 818065072 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094405. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.84D-15 1.19D-09 XBig12= 3.59D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.84D-15 1.19D-09 XBig12= 1.10D+02 2.33D+00. 81 vectors produced by pass 2 Test12= 7.84D-15 1.19D-09 XBig12= 4.23D-01 9.84D-02. 81 vectors produced by pass 3 Test12= 7.84D-15 1.19D-09 XBig12= 9.83D-05 1.27D-03. 60 vectors produced by pass 4 Test12= 7.84D-15 1.19D-09 XBig12= 1.44D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 7.84D-15 1.19D-09 XBig12= 1.70D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.19D-09 XBig12= 4.85D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.341 -14.090 150.073 12.330 2.552 105.447 330.386 -34.600 316.323 24.458 14.353 181.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.800S 2018-01-11T02:09:41.000+01:00 -18.81800 -18.76984 -10.03852 -9.98332 -9.98318 -9.97444 -9.93566 -9.93278 -9.92203 -9.92195 -9.91780 -9.91749 -9.90473 -1.01867 -0.94114 -0.79794 -0.79241 -0.74328 -0.72722 -0.70018 -0.68919 -0.66009 -0.63283 -0.57477 -0.56252 -0.55306 -0.51752 -0.48984 -0.45785 -0.43875 -0.43631 -0.42379 -0.41762 -0.40320 -0.39048 -0.38993 -0.38641 -0.38295 -0.38206 -0.35152 -0.34862 -0.33515 -0.32469 -0.32183 -0.31644 -0.30533 -0.27415 -0.25400 -0.25007 -0.24665 -0.24306 -0.24072 -0.23790 -0.23381 -0.09373 -0.07469 -0.05699 -0.05095 -0.00442 0.02393 0.02708 0.03986 0.05315 0.06053 0.06374 0.07131 0.08683 0.09106 0.09704 0.10428 0.11427 0.12672 0.13322 0.14032 0.14391 0.14834 0.15559 0.16079 0.17080 0.17401 0.17829 0.18661 0.18933 0.19425 0.21716 0.22263 0.23568 0.24151 0.24760 0.25990 0.26389 0.28977 0.29139 0.30537 0.31540 0.31784 0.32823 0.33378 0.33914 0.35151 0.35794 0.35804 0.37395 0.37563 0.37925 0.38882 0.39375 0.39723 0.40557 0.40955 0.41781 0.42413 0.43438 0.44147 0.44716 0.45639 0.47182 0.48341 0.48841 0.48944 0.50413 0.51684 0.53060 0.54528 0.57063 0.61708 0.62599 0.65460 0.66535 0.71127 0.73193 0.73850 0.77429 0.82315 0.84005 0.87443 0.88681 0.89680 0.90563 0.92397 0.94804 0.95520 0.96814 0.99546 1.03162 1.03952 1.04606 1.07383 1.07707 1.08827 1.11753 1.16258 1.18243 1.20067 1.25525 1.25869 1.29688 1.34451 1.45713 1.68962 1.75154 6.53639 6.61169 22.27341 22.42526 22.47272 22.54262 22.56040 22.56548 22.59576 22.62934 22.65766 22.70212 22.77070 41.51303 41.54869 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 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.019047 0.031347 -0.263622 -0.256757 -0.390864 -0.278338 0.224775 0.447370 -0.662118 -0.340510 -0.315750 0.186799 -0.375005 -0.376778 -0.802795 0.341926 0.264052 0.240720 0.291104 0.300769 0.267839 0.271230 0.237387 0.236719 0.230143 0.229908 0.241401 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 Br Br O O C C C C C C C C C C C 0.019047 0.031347 -0.263622 -0.256757 -0.048938 0.226434 0.224775 0.447370 -0.070245 -0.072671 -0.044520 0.186799 -0.137618 -0.140059 -0.101342 0.00000 -1.37871201e+00 6.46772714e-02 7.99178925e-01 2.22340649e+02 -1.40899620e+01 1.50072996e+02 1.23302642e+01 2.55229371e+00 1.05447063e+02 -8.7960 -4.4380 -3.2709 0.0003 0.0004 0.0005 14.4502 17.6729 22.1672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3533 16.7213 22.0177 26.7603 56.1144 73.3058 102.7785 112.0124 141.5663 188.3495 219.0094 277.5589 297.0426 312.4767 341.2771 371.8747 406.0419 444.1515 480.2401 496.8357 518.2293 596.6414 632.8933 645.7903 680.0544 733.7480 739.6988 799.2791 846.1283 855.7158 860.4247 940.3622 969.8970 983.8526 988.3184 995.0568 1010.9795 1032.9741 1047.0974 1055.3742 1066.3752 1124.6022 1125.1456 1188.0176 1212.7503 1224.2341 1234.0625 1248.7960 1290.3803 1307.3862 1309.1655 1374.8601 1376.9474 1397.5363 1412.5754 1421.3111 1435.1767 1469.0398 1473.3394 1502.2733 1574.6212 1621.2368 1622.2259 2977.8050 3002.2944 3038.0926 3060.1515 3090.9559 3095.1063 3109.6249 3130.4089 3130.6658 3133.3923 3160.9004 3176.4712 1.1546 5.7178 5.3777 6.0972 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