Gaussian 09 GINC-KIMIK2133 CBGUSER 000052378 EM64L-G09RevD.01 18-May-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 280.00799999999987 0 1 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8919.inp" -scrdir="/scratch/" chk=000052378.chk nprocshared=8 mem=31GB #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 000052378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 14 14 11 13 21 15 22 16 23 15 16 8 9 10 11 17 12 18 14 19 13 13 20 15 16 1.8955 1.3632 0.9726 1.3537 0.981 1.3556 0.9809 1.2209 1.2221 1.3949 1.3949 1.4543 1.3948 1.0884 1.3949 1.0874 1.3561 1.089 1.3949 1.3949 1.0867 1.4875 1.4849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 8 8 9 7 7 11 7 7 12 7 7 14 1 1 8 9 9 13 2 2 11 10 10 15 3 3 5 4 4 6 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 23 9 10 10 11 17 17 12 18 18 14 19 19 8 13 13 13 20 20 11 12 12 15 16 16 5 14 14 6 14 14 109.2104 111.992 111.9401 119.9927 120.0369 119.9703 120.0045 119.8534 120.142 120.0076 120.8608 119.1316 127.2283 113.1875 119.5666 118.8745 121.1278 119.9976 119.9927 119.1551 120.8523 121.4444 118.5506 120.005 116.9204 119.874 123.1958 123.9558 110.2129 125.8238 123.884 111.7366 124.3769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 7 7 19 19 1 1 8 8 9 9 20 20 10 10 16 16 10 10 15 15 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 13 13 15 15 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 11 12 5 14 6 14 11 17 11 17 12 18 12 18 14 19 14 19 1 13 1 13 13 20 13 20 15 16 15 16 2 12 2 12 2 11 2 11 3 5 3 5 4 6 4 6 -179.9748 -0.0567 -0.4449 -179.5024 -0.255 -179.6976 -0.0081 -179.9254 179.9171 -0.0002 -0.0005 179.981 -179.9258 0.0558 90.0631 -91.4861 -90.0117 88.4391 -179.902 0.0052 0.0151 179.9223 0.0121 -179.9807 -179.9698 0.0374 178.3433 -2.7605 -0.0193 178.8769 -0.1717 179.9114 179.9233 0.0063 -179.9343 -0.015 0.0584 179.9777 149.039 -29.9968 -29.8172 151.147 149.4415 -29.9978 -31.7346 148.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 5995 NPrTT= 30970 LenC2= 5448 LenP2D= 18523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 5.73D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00699 0.01346 0.01593 0.01891 0.02062 0.02148 0.02156 0.02160 0.02160 0.02163 0.02164 0.02224 0.02244 0.02259 0.02304 0.02389 0.02816 0.05949 0.06789 0.14180 0.15326 0.15954 0.16025 0.16177 0.16198 0.16483 0.18637 0.21623 0.22116 0.23137 0.23558 0.24017 0.24695 0.24732 0.25008 0.25037 0.25292 0.26093 0.30604 0.32551 0.34741 0.35108 0.35176 0.35242 0.35894 0.38963 0.42010 0.42620 0.44843 0.45761 0.46295 0.46932 0.48457 0.49545 0.50999 0.51209 0.52142 0.52757 0.54785 0.71056 0.88035 0.94372 RFO step: Lambda=-7.27488871D-08. 1 2 3 0.00178664 0.00000192 0.00000000 0.00000151 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.68190 2.62650 1.87130 2.64215 1.87988 2.63718 1.88245 2.37421 2.37319 2.70400 2.70015 2.76076 2.64729 2.06498 2.64958 2.07078 2.60960 2.08194 2.68577 2.68196 2.07328 2.82044 2.82023 1.94480 1.90158 1.90237 2.05837 2.19277 2.03185 2.10170 2.09370 2.08708 2.11958 2.08149 2.08197 2.33908 1.98618 1.95693 2.08793 2.08108 2.11411 2.09684 2.09770 2.08864 2.06295 2.14495 2.07521 2.02147 2.19505 2.06631 2.12704 1.95649 2.19804 2.12076 1.94170 2.21997 3.12969 0.00066 -0.05034 -3.13434 -0.08418 3.09615 0.02823 -3.07280 -3.13509 0.04707 -0.03630 3.12361 3.12501 0.00173 0.28785 -2.90656 -2.87517 0.21360 -3.13293 -0.00304 -0.03175 3.09814 0.01879 -3.12757 -3.14113 -0.00430 -3.13233 0.03841 0.06143 -3.05101 -0.01478 3.11477 3.13847 -0.01517 3.13629 0.00734 -0.00057 -3.12952 2.84621 -0.23497 -0.32227 2.87973 2.20660 -0.89353 -0.90516 2.27789 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00001 0.00009 0.00002 0.00001 0.00001 0.00001 0.00014 -0.00006 -0.00002 -0.00005 0.00000 0.00000 0.00007 -0.00007 -0.00002 -0.00005 0.00007 0.00001 0.00001 -0.00003 0.00035 -0.00017 -0.00018 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00026 0.00004 0.00022 -0.00009 0.00017 -0.00010 -0.00011 0.00005 0.00005 -0.00019 -0.00010 -0.00043 -0.00010 -0.00010 0.00012 0.00008 0.00023 0.00004 0.00019 -0.00017 0.00008 -0.00014 0.00011 0.00025 0.00041 0.00021 0.00037 0.00004 0.00002 -0.00012 -0.00013 0.00016 0.00012 -0.00009 -0.00013 0.00035 0.00040 0.00020 0.00024 0.00003 -0.00005 0.00004 -0.00004 -0.00014 -0.00005 -0.00010 -0.00001 -0.00218 -0.00184 -0.00222 -0.00188 0.00312 0.00336 0.00318 0.00341 -0.00001 -0.00001 -0.00001 -0.00011 -0.00001 0.00012 0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00017 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00009 0.00003 0.00003 -0.00006 -0.00002 0.00008 -0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00007 -0.00015 0.00008 0.00006 -0.00003 -0.00003 -0.00005 0.00001 0.00005 0.00031 0.00040 0.00026 0.00023 0.00001 -0.00012 0.00009 0.00015 -0.00024 -0.00018 -0.00015 -0.00030 0.00015 0.00000 0.00113 0.00062 0.00081 0.00030 0.00012 0.00005 0.00005 -0.00001 0.00006 -0.00004 0.00022 0.00011 0.00002 0.00022 0.00053 0.00072 -0.00012 -0.00020 -0.00006 -0.00014 -0.00001 0.00008 0.00009 0.00018 0.00017 0.00014 -0.00001 -0.00005 -0.00043 -0.00057 -0.00023 -0.00037 -0.00001 -0.00001 0.00000 -0.00013 -0.00001 0.00006 0.00000 -0.00002 0.00006 0.00004 0.00007 -0.00012 -0.00004 0.00002 -0.00003 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00010 -0.00015 0.00002 -0.00002 -0.00006 -0.00002 0.00015 -0.00014 -0.00002 -0.00012 0.00013 0.00001 -0.00002 0.00001 0.00028 -0.00012 -0.00017 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00019 -0.00011 0.00029 -0.00002 0.00013 -0.00013 -0.00016 0.00006 0.00010 0.00013 0.00029 -0.00017 0.00013 -0.00009 -0.00001 0.00016 0.00038 -0.00020 0.00002 -0.00032 -0.00022 0.00001 0.00011 0.00138 0.00103 0.00102 0.00067 0.00016 0.00008 -0.00007 -0.00014 0.00022 0.00008 0.00013 -0.00002 0.00037 0.00062 0.00072 0.00097 -0.00009 -0.00025 -0.00002 -0.00018 -0.00014 0.00002 0.00000 0.00017 -0.00201 -0.00170 -0.00224 -0.00193 0.00269 0.00278 0.00295 0.00304 3.68189 2.62648 1.87129 2.64202 1.87987 2.63725 1.88245 2.37419 2.37326 2.70403 2.70023 2.76064 2.64725 2.06500 2.64955 2.07078 2.60967 2.08194 2.68577 2.68196 2.07327 2.82054 2.82008 1.94482 1.90156 1.90231 2.05835 2.19293 2.03171 2.10168 2.09358 2.08721 2.11959 2.08147 2.08198 2.33936 1.98606 1.95676 2.08791 2.08108 2.11414 2.09682 2.09772 2.08864 2.06297 2.14492 2.07523 2.02128 2.19495 2.06660 2.12702 1.95663 2.19791 2.12060 1.94176 2.22007 3.12982 0.00095 -0.05051 -3.13421 -0.08427 3.09615 0.02839 -3.07242 -3.13529 0.04708 -0.03662 3.12339 3.12502 0.00184 0.28923 -2.90553 -2.87415 0.21427 -3.13277 -0.00296 -0.03181 3.09800 0.01901 -3.12748 -3.14100 -0.00431 -3.13196 0.03903 0.06215 -3.05004 -0.01487 3.11452 3.13846 -0.01534 3.13614 0.00736 -0.00057 -3.12935 2.84420 -0.23667 -0.32451 2.87781 2.20929 -0.89075 -0.90222 2.28093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.009244 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145446e-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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 14 14 11 13 21 15 22 16 23 15 16 8 9 10 11 17 12 18 14 19 13 13 20 15 16 1.9484 1.3899 0.9902 1.3982 0.9948 1.3955 0.9961 1.2564 1.2558 1.4309 1.4289 1.4609 1.4009 1.0927 1.4021 1.0958 1.3809 1.1017 1.4213 1.4192 1.0971 1.4925 1.4924 -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 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 13 15 16 8 8 9 7 7 11 7 7 12 7 7 14 1 1 8 9 9 13 2 2 11 10 10 15 3 3 5 4 4 6 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 23 9 10 10 11 17 17 12 18 18 14 19 19 8 13 13 13 20 20 11 12 12 15 16 16 5 14 14 6 14 14 111.4289 108.9524 108.9978 117.936 125.6366 116.4165 120.4187 119.9602 119.5806 121.443 119.2605 119.2883 134.0197 113.8 112.1236 119.6296 119.2373 121.1298 120.1399 120.1891 119.6704 118.1985 122.8968 118.9009 115.8218 125.7673 118.3906 121.8706 112.0987 125.9383 121.5106 111.2513 127.1952 -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 = 0.0001|-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 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 21 21 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 7 7 19 19 1 1 8 8 9 9 20 20 10 10 16 16 10 10 15 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 13 13 15 15 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 11 12 5 14 6 14 11 17 11 17 12 18 12 18 14 19 14 19 1 13 1 13 13 20 13 20 15 16 15 16 2 12 2 12 2 11 2 11 3 5 3 5 4 6 4 179.318 0.0376 -2.8844 -179.5845 -4.8231 177.3964 1.6173 -176.0584 -179.6275 2.6967 -2.0798 178.9696 179.0499 0.0993 16.4928 -166.5336 -164.7352 12.2384 -179.5036 -0.1742 -1.819 177.5104 1.0764 -179.1964 -179.9733 -0.2461 -179.4696 2.2009 3.5195 -174.81 -0.8468 178.4631 179.8212 -0.8689 179.696 0.4203 -0.0326 -179.3083 163.0757 -13.4627 -18.4649 164.9966 126.4288 -51.1957 -51.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.00799999999987 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119919 0.000000 7.956520 8.770799 0.000000 7.298302 7.449378 2.756588 0.000000 8.052748 8.445785 2.273678 3.933715 0.000000 5.089198 5.558788 3.877482 2.275598 4.778859 0.000000 4.155793 4.152697 4.797531 4.206675 4.315042 2.869197 0.000000 2.844596 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7.791126 6.666917 7.094724 5.452333 2.860180 2.457856 2.445079 4.317611 1.421250 1.419233 0.000000 6.010145 6.780410 2.398452 2.384234 2.450958 2.463827 2.616337 3.273236 3.796858 1.380942 4.658133 5.045611 5.410885 0.000000 7.489903 8.117953 1.398168 2.939222 1.256378 3.633227 3.874402 4.719652 4.821009 2.435178 6.091342 6.175754 6.731476 1.492512 0.000000 5.557113 6.957820 2.760079 1.395538 3.738869 1.255840 3.272672 3.300853 4.641036 2.558018 4.635870 5.672040 5.683679 1.492401 2.563796 0.000000 2.997474 4.571632 5.138348 3.816152 5.416956 2.061755 2.191634 1.092743 3.446116 2.838466 2.160539 3.923694 3.442282 3.069136 4.535620 2.665787 0.000000 5.854182 4.623441 6.060025 5.941765 4.508535 5.556862 2.184735 3.445424 1.095812 2.638072 3.906124 2.161005 3.434030 3.986158 4.707007 5.087114 4.356969 0.000000 6.376196 6.187228 3.824835 4.310701 2.359456 4.223711 2.155723 3.485962 2.567135 1.101717 4.605955 3.966718 4.818535 2.065605 2.468222 3.476875 3.888360 2.276946 0.000000 5.100418 2.725601 8.248258 7.595762 6.945682 6.803800 3.461609 3.928904 2.171784 4.627903 3.441985 1.097132 2.181621 5.957901 6.972632 6.688925 5.020699 2.489887 4.630989 0.000000 4.056356 0.990249 9.705760 8.579433 8.812329 7.412853 4.727213 4.433329 3.928177 6.149343 3.255737 2.536885 1.979404 7.322872 8.581416 7.649008 5.383127 4.644269 6.478672 2.369606 0.000000 9.098590 10.007333 0.994790 3.681229 2.388494 4.694438 5.784401 6.483585 6.772010 4.368884 7.880895 8.124219 8.628047 3.257388 1.961619 3.745308 6.101393 6.622482 4.358342 8.923196 10.508659 0.000000 6.482297 8.225367 3.540225 0.996149 5.013847 2.381175 4.976856 4.792961 6.285856 4.364027 5.945367 7.203397 7.068618 3.248118 3.858857 1.960847 4.046620 6.743662 5.215936 8.211638 8.968457 4.370602 0.000000 0.7467020 0.1929957 0.1576244 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5995 NPrTT= 30970 LenC2= 5396 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 5.36D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 170 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -773.466796670429 -773.348468263758 0.118328406671 -773.658019724001 -0.309551460243 -773.676942659238 -0.018922935237 -773.804134512301 -0.127191853064 -773.811727607666 -0.007593095364 -773.812167376723 -0.000439769058 -773.812372003725 -0.000204627002 -773.812386097089 -0.000014093364 -773.812388538961 -0.000002441872 -773.812388788949 -0.000000249988 -773.812388833343 -0.000000044394 -773.812388835234 -0.000000001892 -773.812388835621 -0.000000000387 -773.812388835661 -0.000000000040 -773.812388835664 -0.000000000003 -773.812388836 16 7.625824389879e+02 -3.831521821915e+03 1.283274992801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426421. IVT= 112921 IEndB= 112921 NGot= 4160749568 MDV= 4042048948 LenX= 4042048948 LenY= 4042017882 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.28291405e-01 -2.98963269e-01 1.06811348e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013546075 0.010696938 -0.011533153 -0.024885561 0.013888345 -0.012455237 0.011635272 0.027685549 -0.005764173 0.024147655 -0.004504115 0.016608061 0.013045608 -0.046399840 -0.007934170 -0.036901732 0.028763213 -0.001158886 -0.000139678 0.005302600 0.002444430 -0.002295634 0.002282956 -0.008324653 -0.000753946 -0.007530156 0.011270528 0.005715146 -0.008820001 -0.004890124 0.005619502 -0.000555699 -0.004111203 0.012891259 -0.006107873 0.003505161 0.002575153 -0.004403093 0.007656063 -0.003565337 -0.007640126 -0.003252023 -0.021291076 0.025271571 0.014064249 0.017594979 -0.021665148 -0.013267894 0.000571170 0.002765415 -0.002335093 0.004241539 -0.002254998 0.002363201 0.009906467 -0.005927860 -0.003232748 -0.004601811 -0.002093879 0.005795086 -0.007769424 -0.005012277 0.012493795 0.010670320 -0.004037599 -0.002683676 -0.002863796 0.010296078 0.004742459 0.046399840 0.012998236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.840728807115 -773.840799169401 -0.000070362286 -773.840798633264 0.000000536137 -773.840799559380 -0.000000926115 -773.840799756074 -0.000000196695 -773.840799806507 -0.000000050433 -773.840799807854 -0.000000001346 -773.840799808005 -0.000000000152 -773.840799808056 -0.000000000050 -773.840799808050 0.000000000006 -773.840799808 10 7.615476742575e+02 -3.781118338548e+03 1.258616444036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426421. IVT= 112921 IEndB= 112921 NGot= 4160749568 MDV= 4042048948 LenX= 4042048948 LenY= 4042017882 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= 15400 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 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 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 -18.827390 -18.818038 -18.816196 -18.778804 -18.770514 -10.054301 -10.047436 -10.008583 -9.976544 -9.952083 -9.951642 -9.947245 -9.941753 -9.940861 -9.933365 -1.029373 -1.020975 -1.009112 -0.946014 -0.940949 -0.819417 -0.774318 -0.756346 -0.712304 -0.692170 -0.642270 -0.601483 -0.597074 -0.566361 -0.530898 -0.518245 -0.497188 -0.465487 -0.443040 -0.435338 -0.425190 -0.413897 -0.401619 -0.399597 -0.397133 -0.394550 -0.387501 -0.365022 -0.357043 -0.346174 -0.337291 -0.336522 -0.323145 -0.296876 -0.285404 -0.280457 -0.272513 -0.254388 -0.253041 -0.240263 -0.234361 -0.216634 -0.120723 -0.069942 -0.065733 -0.051947 -0.039308 0.004120 0.014016 0.032231 0.045686 0.053629 0.057145 0.064820 0.080663 0.084649 0.111395 0.122976 0.133929 0.143922 0.153690 0.168545 0.188344 0.194427 0.197822 0.218000 0.229758 0.232545 0.248457 0.257121 0.265128 0.275616 0.281455 0.292743 0.308777 0.317368 0.327401 0.334448 0.342615 0.348888 0.358469 0.362310 0.370438 0.377899 0.378994 0.385402 0.395108 0.402339 0.409629 0.422344 0.429001 0.441869 0.446716 0.453167 0.468290 0.481820 0.485301 0.501252 0.504769 0.526060 0.553761 0.565259 0.575221 0.600701 0.610403 0.613492 0.626348 0.652119 0.680438 0.683794 0.690743 0.704608 0.741544 0.752189 0.764764 0.788096 0.793148 0.809040 0.821169 0.837936 0.846129 0.859977 0.900123 0.914329 0.931400 0.942688 0.997566 1.006106 1.031961 1.037619 1.060799 1.082357 1.104208 1.128239 1.150510 1.178229 1.320365 1.399132 1.414772 1.556608 1.587149 1.705835 1.711887 1.744032 7.742819 22.225185 22.411617 22.489137 22.510520 22.532925 22.580654 22.629118 22.687330 22.734617 22.763017 41.437468 41.449968 41.492148 41.534993 41.542456 29.116279 29.115906 29.115932 29.116744 29.117255 15.956601 15.956956 15.956453 15.955968 15.952859 15.954104 15.954625 15.954147 15.954571 15.952912 2.479174 2.534658 2.584958 2.850735 2.845937 1.476971 1.339383 1.250606 1.736742 1.373434 1.731174 1.844717 1.705135 1.651181 1.755371 1.462839 1.620256 1.520668 1.560770 1.935122 2.185086 1.573225 1.556192 1.708411 1.422214 1.475212 1.633572 1.641933 2.216172 1.938007 2.128221 1.580092 1.649927 1.141354 2.261738 1.930376 1.994720 1.023860 2.184769 1.695234 1.807681 1.634698 1.765426 2.020346 1.726012 1.498633 1.893757 1.370678 2.028104 1.557409 1.559110 0.296331 0.395684 0.464474 1.551890 1.603991 1.485449 1.649683 2.429190 2.411677 1.943846 2.003645 1.454570 1.893110 1.476235 1.947216 1.414927 1.533659 1.506420 1.730750 1.287523 2.028289 1.170856 1.412869 1.586253 1.392482 1.715781 1.604330 1.934881 1.601886 2.051388 1.857099 1.786031 1.897197 1.771625 1.653576 2.296936 1.914132 1.768773 2.045465 2.036170 1.681793 1.935206 2.153008 1.848983 2.078346 1.849039 1.972096 1.669310 2.517229 3.006535 2.440656 2.246564 2.694923 2.768116 2.526317 2.541160 2.360386 2.607568 2.697561 2.592833 2.389753 2.566581 2.852613 2.237617 2.579767 2.689512 2.521320 2.705968 2.874954 2.858290 2.823071 2.740159 2.872181 2.713229 2.907525 2.946782 2.952207 2.616965 2.795220 2.924614 2.968960 2.845054 3.028631 2.882970 2.791903 2.809731 2.852637 3.120191 4.876217 4.687869 5.149148 5.139852 5.127877 3.457513 57.406463 57.405984 57.401433 57.399595 57.400651 57.396112 57.391311 57.396073 57.399241 57.378398 105.855773 105.854324 105.845306 105.841901 105.840297 7.615476742575D+02 PT2786.700S 2017-05-18T15:07:19.000+02:00 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 Br O O O O O C C C C C C C C C C H H H H H H H 0.044047 -0.401733 -0.390055 -0.391902 -0.215600 -0.201346 0.378062 -0.311924 -0.380048 -0.362097 -0.393089 -0.400100 0.477737 0.163238 0.117831 0.112658 0.260531 0.249693 0.282496 0.228750 0.360913 0.385651 0.386286 0.00000 -10.05430 -10.04744 -10.00858 -9.97654 -9.95208 -9.95164 -9.94724 -9.94175 -9.94086 -9.93337 -1.02937 -1.02097 -1.00911 -0.94601 -0.94095 -0.81942 -0.77432 -0.75635 -0.71230 -0.69217 -0.64227 -0.60148 -0.59707 -0.56636 -0.53090 -0.51825 -0.49719 -0.46549 -0.44304 -0.43534 -0.42519 -0.41390 -0.40162 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-0.00528 0.01662 -0.00618 0.40672 0.02552 0.00551 -0.14838 -0.38059 -0.35428 0.14379 -0.06124 -0.02299 0.43136 -0.07981 0.33135 0.43792 0.02197 0.04086 -0.10931 0.05432 0.02882 -0.05568 -0.13435 -0.02938 0.05931 -0.15101 -0.13495 -0.14857 0.12639 -0.08935 -0.04781 0.12701 0.04675 -0.13952 0.06292 -0.39203 0.04304 -0.12249 0.00730 0.05788 -0.29426 0.51790 0.19245 -0.09286 0.13105 -0.66332 -0.11949 -0.90051 0.96836 0.17632 0.05597 -0.32895 -0.48766 0.20869 1.23760 -0.39804 -0.43325 0.25259 0.49972 0.55931 -0.57366 -0.15367 0.15779 0.15667 -0.09294 0.05773 -0.02395 0.06916 0.04614 0.35914 -0.02778 0.23769 -0.22628 -0.07750 -0.04041 0.00996 -0.03111 0.08352 0.04366 -0.03207 0.02953 -0.00783 0.01925 -0.00079 -0.00945 -0.00149 0.00291 0.00529 -0.00971 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21476 0.78837 1.28335 1.04946 1.32017 0.43958 0.27814 0.51090 0.02371 0.01633 0.02169 1.13231 0.85940 0.95191 0.89939 1.02143 1.16594 1.26589 0.26158 0.36453 0.47514 1.13237 0.85936 0.95504 0.89067 1.01177 1.20005 1.23313 0.23035 0.42029 0.47952 1.13238 0.85935 0.95716 0.89017 1.21021 1.04137 1.18955 0.42878 0.25166 0.42765 1.13254 0.85916 0.97582 0.85645 1.26678 1.04600 1.06170 0.43945 0.23608 0.37953 1.13253 0.85915 0.97342 0.87626 1.06943 1.23489 1.07061 0.33041 0.37520 0.33321 1.17433 0.81395 0.75382 0.41784 0.89986 0.89595 0.81922 -0.11977 -0.26436 0.12557 1.17439 0.81385 0.75645 0.57498 0.90881 0.91940 0.78292 0.02370 0.15005 0.19380 1.17441 0.81399 0.75606 0.55716 0.91901 0.90998 0.77186 0.11304 0.15650 0.21136 1.17445 0.81379 0.75892 0.62021 0.92308 0.95792 0.70004 -0.00518 0.17249 0.21725 1.17444 0.81395 0.73398 0.75263 0.91288 0.79750 0.83980 0.13120 0.01720 0.24319 1.17431 0.81412 0.74363 0.54881 0.92323 0.88919 0.82771 0.11732 0.09818 0.24919 1.17445 0.81396 0.77696 0.30558 0.77060 0.93259 0.82461 0.00365 -0.14025 0.11796 1.17427 0.81397 0.74736 0.44776 0.89900 0.87835 0.84863 -0.03259 -0.14075 0.22988 1.17463 0.81388 0.80521 0.23345 0.86766 0.83283 0.74142 0.13814 0.10191 0.16138 1.17462 0.81380 0.80083 0.30019 0.76367 0.90978 0.76349 0.11573 0.14365 0.10995 0.50187 0.17361 0.51397 0.24240 0.50768 0.23115 0.51173 0.25519 0.48114 0.14994 0.47251 0.14283 0.47218 0.14460 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 Br O O O O O C C C C C C C C C C H H H H H H H 0.053548 -0.397532 -0.412546 -0.388280 -0.253515 -0.255094 0.483589 -0.298341 -0.383379 -0.332981 -0.416779 -0.385680 0.419884 0.134130 0.129500 0.104274 0.324523 0.243629 0.261172 0.233081 0.368923 0.384661 0.383215 0.00000 -4.40481451e-01 -9.24445158e-01 7.38784777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1196 -2.3497 1.8778 3.2095 -86.5962 -94.3942 -103.3322 20.5753 -9.9101 -0.0797 8.1780 0.3800 -8.5580 20.5753 -9.9101 -0.0797 121.2427 -56.1718 0.3546 11.7358 -62.5436 8.4291 22.9007 -36.7264 18.0876 29.3047 -4304.0094 -1250.2496 -309.7317 492.7931 -175.9158 308.5776 155.8397 106.0991 153.9059 -1001.3713 -868.0627 -282.3052 -2.4154 35.3581 57.0477 0 -773.8407998 5.76E-9 2.176E-5 6.0801405,0.2825101,-6.3626505,15.2972096,-7.3679088,-0.0592579 C01 [X(C10H7Br1O5)] -0.4404815 -0.9244452 0.7387848 @ 0.000003739 -0.000002831 -0.000000229 0.000008395 -0.000012710 -0.000008853 -0.000028422 -0.000048887 0.000019384 0.000012214 0.000005140 0.000009635 -0.000013048 0.000021201 -0.000009911 -0.000001660 0.000019681 0.000001281 0.000092598 0.000018985 -0.000003291 -0.000035315 0.000019083 0.000015424 -0.000024361 -0.000017329 -0.000008864 -0.000074954 0.000011499 -0.000008310 0.000022341 0.000001604 -0.000001261 0.000000939 -0.000004796 0.000002111 -0.000001316 0.000002964 0.000004230 0.000048710 -0.000018712 -0.000008088 0.000034901 0.000021427 -0.000002984 -0.000025433 -0.000033481 0.000033728 -0.000021779 -0.000015315 -0.000025553 0.000002314 0.000002749 -0.000006743 0.000006200 0.000007517 0.000008719 -0.000002681 0.000003822 -0.000008478 0.000000735 0.000006866 -0.000000116 -0.000007180 0.000006873 -0.000001523 0.000003064 0.000004650 -0.000000308 280.00799999999987 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052378 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7BrO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.00799999999987 0 1 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1774.inp" -scrdir="/scratch/" chk=000052378-Freq.chk nprocshared=8 mem=31GB #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 000052378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000084 0.000027 0.021697 0.008106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.340675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.1134162533 175 407 175 57 57 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 23 23 23 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 0 280.00799999999987 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066770 0.000000 8.132464 9.157917 0.000000 6.489702 7.905794 2.828606 0.000000 8.266698 8.478579 2.321285 4.055107 0.000000 4.763613 6.617735 3.704113 2.314443 4.804970 0.000000 4.255576 4.249103 4.983323 4.331091 4.285650 3.480930 0.000000 2.908177 3.705224 5.573027 4.409728 5.389697 3.010111 1.430892 0.000000 4.758448 3.734414 6.078638 5.592050 4.904317 4.907485 1.428857 2.450462 0.000000 5.478092 5.707337 3.628913 3.542337 2.852599 3.194893 1.460933 2.572496 2.456289 0.000000 1.948378 2.412169 6.973630 5.660990 6.683873 4.209871 2.457594 1.400886 2.810322 3.832262 0.000000 4.244277 2.467531 7.388262 6.624736 6.305484 5.725684 2.469342 2.831780 1.402097 3.764297 2.446196 0.000000 2.919104 1.389883 7.791125 6.666917 7.094724 5.452333 2.860179 2.457855 2.445079 4.317611 1.421250 1.419233 0.000000 6.010145 6.780410 2.398452 2.384234 2.450958 2.463827 2.616337 3.273236 3.796858 1.380942 4.658133 5.045611 5.410885 0.000000 7.489904 8.117953 1.398168 2.939222 1.256378 3.633227 3.874402 4.719652 4.821008 2.435177 6.091341 6.175753 6.731475 1.492512 0.000000 5.557114 6.957819 2.760079 1.395538 3.738869 1.255840 3.272671 3.300852 4.641035 2.558017 4.635870 5.672039 5.683678 1.492400 2.563795 0.000000 2.997475 4.571631 5.138348 3.816152 5.416956 2.061756 2.191633 1.092743 3.446115 2.838466 2.160539 3.923694 3.442282 3.069135 4.535619 2.665787 0.000000 5.854183 4.623442 6.060026 5.941765 4.508535 5.556862 2.184736 3.445425 1.095813 2.638073 3.906124 2.161005 3.434030 3.986159 4.707006 5.087114 4.356969 0.000000 6.376196 6.187228 3.824835 4.310701 2.359456 4.223711 2.155724 3.485962 2.567134 1.101718 4.605955 3.966717 4.818535 2.065606 2.468222 3.476875 3.888360 2.276947 0.000000 5.100419 2.725601 8.248258 7.595763 6.945682 6.803801 3.461610 3.928905 2.171785 4.627904 3.441986 1.097132 2.181621 5.957902 6.972632 6.688925 5.020699 2.489887 4.630989 0.000000 4.056356 0.990249 9.705760 8.579433 8.812329 7.412853 4.727213 4.433328 3.928177 6.149343 3.255736 2.536885 1.979404 7.322871 8.581415 7.649007 5.383126 4.644269 6.478672 2.369606 0.000000 9.098590 10.007333 0.994789 3.681229 2.388494 4.694438 5.784401 6.483585 6.772009 4.368883 7.880895 8.124218 8.628046 3.257387 1.961619 3.745308 6.101393 6.622482 4.358342 8.923196 10.508658 0.000000 6.482297 8.225367 3.540226 0.996150 5.013848 2.381175 4.976856 4.792962 6.285856 4.364026 5.945368 7.203397 7.068618 3.248118 3.858858 1.960847 4.046620 6.743663 5.215937 8.211639 8.968457 4.370602 0.000000 C10H7BrO5 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 0 280.00799999999987 AuxInfo=1/0/N:9,12,10,8,7,14,11,13,15,16,1,2,3,5,4,6/E:(9,10)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23BrOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s9;s2s11s12;s10;s3s5s14;s4s6s14;s8;s9;s10;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7467020 0.1929957 0.1576244 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= 5995 NPrTT= 30970 LenC2= 5396 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 5.36D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -773.514993873198 -773.359544417424 0.155449455774 -773.682721136876 -0.323176719452 -773.635065193959 0.047655942917 -773.809052096710 -0.173986902751 -773.839745938506 -0.030693841796 -773.840404966758 -0.000659028252 -773.840745758331 -0.000340791572 -773.840780322716 -0.000034564385 -773.840784790878 -0.000004468163 -773.840784993454 -0.000000202576 -773.840785110720 -0.000000117266 -773.840785116347 -0.000000005627 -773.840785117219 -0.000000000872 -773.840785117276 -0.000000000057 -773.840785117302 -0.000000000025 -773.840785117306 -0.000000000004 -773.840785117 17 7.615475859537e+02 -3.781117999163e+03 1.258616211838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426705. IVT= 113205 IEndB= 113205 NGot= 4160749568 MDV= 4042048664 LenX= 4042048664 LenY= 4042017598 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749159 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121320666. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 9.65D+02 2.57D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.42D+02 4.68D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 1.46D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 1.66D-03 6.08D-03. 65 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 3.49D-07 6.66D-05. 15 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 3.30D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 5.24D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.990 11.024 164.561 2.833 4.004 62.345 538.702 30.231 344.291 1.101 20.393 102.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.600S 2017-05-18T15:09:34.000+02:00 -18.82739 -18.81804 -18.81620 -18.77881 -18.77052 -10.05431 -10.04744 -10.00858 -9.97655 -9.95209 -9.95165 -9.94724 -9.94175 -9.94086 -9.93336 -1.02938 -1.02098 -1.00911 -0.94602 -0.94095 -0.81942 -0.77432 -0.75635 -0.71230 -0.69217 -0.64227 -0.60148 -0.59708 -0.56636 -0.53090 -0.51825 -0.49719 -0.46549 -0.44304 -0.43534 -0.42519 -0.41390 -0.40162 -0.39960 -0.39713 -0.39455 -0.38750 -0.36502 -0.35705 -0.34618 -0.33729 -0.33652 -0.32315 -0.29688 -0.28541 -0.28046 -0.27252 -0.25439 -0.25305 -0.24026 -0.23436 -0.21663 -0.12073 -0.06995 -0.06574 -0.05196 -0.03931 0.00412 0.01401 0.03223 0.04568 0.05356 0.05710 0.06481 0.08065 0.08464 0.11138 0.12297 0.13393 0.14392 0.15368 0.16854 0.18832 0.19441 0.19782 0.21800 0.22974 0.23252 0.24842 0.25711 0.26512 0.27561 0.28143 0.29271 0.30878 0.31734 0.32739 0.33444 0.34261 0.34889 0.35846 0.36230 0.37044 0.37789 0.37900 0.38538 0.39511 0.40232 0.40961 0.42234 0.42899 0.44188 0.44671 0.45313 0.46829 0.48182 0.48528 0.50125 0.50480 0.52606 0.55375 0.56524 0.57524 0.60069 0.61040 0.61349 0.62633 0.65213 0.68044 0.68380 0.69075 0.70460 0.74153 0.75217 0.76478 0.78809 0.79315 0.80904 0.82117 0.83792 0.84613 0.85998 0.90012 0.91433 0.93141 0.94266 0.99752 1.00609 1.03195 1.03761 1.06078 1.08235 1.10422 1.12821 1.15047 1.17820 1.32033 1.39914 1.41476 1.55661 1.58716 1.70584 1.71189 1.74403 7.74284 22.22518 22.41161 22.48913 22.51052 22.53292 22.58065 22.62912 22.68733 22.73461 22.76302 41.43747 41.44997 41.49215 41.53499 41.54245 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 Br O O O O O C C C C C C C C C C H H H H H H H 0.053524 -0.397535 -0.412542 -0.388286 -0.253498 -0.255078 0.483751 -0.298423 -0.383336 -0.333071 -0.416724 -0.385761 0.419876 0.134120 0.129486 0.104267 0.324541 0.243608 0.261194 0.233081 0.368916 0.384664 0.383226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O O O C C C C C C C C C C 0.053524 -0.028620 -0.027877 -0.005060 -0.253498 -0.255078 0.483751 0.026118 -0.139728 -0.071877 -0.416724 -0.152680 0.419876 0.134120 0.129486 0.104267 0.00000 3.10279145e-01 1.14532915e+00 4.31674780e-01 2.66990132e+02 1.10239245e+01 1.64560942e+02 2.83305199e+00 4.00379993e+00 6.23445765e+01 -5.0580 -2.3352 0.0003 0.0006 0.0007 2.9782 28.1578 34.0976 64.6246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1535 34.0905 64.6239 71.0212 97.8824 137.9680 159.0332 182.4871 188.4401 214.6777 268.1164 278.6518 314.3735 384.2894 392.3169 402.1404 440.8684 452.3163 469.3867 513.5258 550.1518 574.4545 590.5669 606.5934 627.1102 662.9721 694.8692 729.8195 749.6305 766.5013 794.4571 807.1677 879.4464 932.3834 950.3111 982.2746 1004.7245 1027.8529 1066.4770 1101.8663 1117.7763 1169.8698 1224.3241 1270.5914 1278.7654 1305.6564 1322.5860 1373.3794 1410.0308 1421.2006 1488.3544 1554.0788 1591.4846 1611.8356 1628.7912 1642.9318 3084.1185 3122.5524 3149.4847 3165.2284 3510.2634 3528.4899 3571.8650 9.4625 10.3674 8.0144 9.9803 13.0408 5.4563 11.3177 6.7285 6.4092 9.4620 5.6710 8.4794 7.6367 2.4690 1.4532 7.0374 3.3812 4.1133 3.7145 4.5396 2.2960 2.4585 2.3959 1.5203 4.0951 7.2118 5.0631 3.9645 7.0323 6.7787 6.1212 1.5143 7.1849 1.3641 1.3537 1.5333 6.8037 3.3106 2.6377 1.9688 1.5474 1.2027 2.0139 2.0723 2.2390 1.4183 3.0372 4.1104 3.1569 2.3896 2.8008 6.0686 7.4168 7.2763 8.4092 7.9569 1.0871 1.0882 1.0967 1.0938 1.0640 1.0642 1.0661 0.0044 0.0071 0.0197 0.0297 0.0736 0.0612 0.1686 0.1320 0.1341 0.2569 0.2402 0.3879 0.4447 0.2148 0.1318 0.6705 0.3872 0.4958 0.4822 0.7053 0.4094 0.4780 0.4923 0.3296 0.9489 1.8676 1.4404 1.2441 2.3283 2.3465 2.2763 0.5813 3.2741 0.6987 0.7203 0.8717 4.0466 2.0607 1.7676 1.4083 1.1391 0.9698 1.7786 1.9712 2.1572 1.4246 3.1302 4.5679 3.6980 2.8438 3.6554 8.6354 11.0680 11.1378 13.1443 12.6542 6.0921 6.2514 6.4094 6.4566 7.7243 7.8064 8.0137 1.3420 1.7503 0.3829 0.4213 0.0128 2.6272 1.3704 0.8518 0.7376 2.6967 7.1026 2.1388 5.2713 44.2569 98.2483 8.7567 0.7337 14.9517 12.5583 56.0637 18.8673 92.1656 88.1458 149.4958 35.8037 20.1466 23.1905 4.7292 14.2615 22.2198 4.1237 46.3995 47.8036 3.9956 15.9318 17.8626 120.0156 30.6688 724.5667 79.9789 355.7175 25.1725 71.8970 79.6345 58.0325 32.3958 95.6264 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