Gaussian 09 GINC-KIMIK2033 CBGUSER 000118164 EM64L-G09RevD.01 28-Aug-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 195.9776999999999 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30252.inp" -scrdir="/scratch/" chk=000118164.chk nprocshared=4 mem=7GB #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 000118164 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 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 4 5 4 9 7 11 6 12 13 8 14 15 16 17 18 19 20 10 21 22 23 24 25 1.9467 1.4337 1.4216 1.4297 1.4211 1.5234 1.097 1.5228 1.0964 1.096 1.5169 1.0977 1.0977 1.0958 1.0937 1.0957 1.0934 1.0934 1.5139 1.0932 1.0954 1.0938 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 7 2 2 2 6 6 12 5 5 5 8 8 14 4 4 4 16 16 17 1 1 1 6 6 19 3 3 3 10 10 21 9 9 9 23 23 24 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 9 3 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 112.2684 112.9833 111.1969 106.7487 108.888 109.2841 110.2592 110.4078 109.8485 109.2364 109.952 109.9257 109.2436 108.6162 111.3443 109.3379 109.1171 110.7183 110.7077 105.4328 111.0256 112.3416 110.5389 108.1147 107.3105 107.2984 109.8017 106.4741 106.6905 112.0279 112.0271 109.5323 109.0105 111.5064 109.81 107.1225 110.0182 109.3325 110.9983 110.5861 110.6484 108.7824 108.83 106.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 3 21 21 21 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 4 4 4 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 7 11 6 12 13 2 7 11 10 21 22 16 17 18 16 17 18 16 17 18 8 14 15 8 14 15 8 14 15 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 60.8818 -179.9996 -60.8011 -179.9941 59.3611 -59.7411 177.5888 59.9983 -61.5308 -179.9991 -61.9349 59.4071 -73.6275 165.1674 45.3472 46.7259 -74.4792 165.7006 168.165 46.9599 -72.8603 -179.1816 58.157 -56.6852 -58.9541 178.3845 63.5423 60.1368 -62.5247 -177.3668 178.2252 60.138 -63.4182 -59.9105 -177.9977 58.4461 56.6496 -61.4376 175.0062 -179.8632 -59.0282 59.1998 59.3479 -179.8171 -61.5891 -59.3973 61.4377 179.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 4005 NPrTT= 19350 LenC2= 3810 LenP2D= 12834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.22D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00289 0.00476 0.00514 0.00575 0.00968 0.01267 0.01377 0.03846 0.04857 0.04979 0.05490 0.05511 0.05569 0.05660 0.05668 0.05684 0.05748 0.05782 0.05807 0.05918 0.06850 0.08079 0.09783 0.10997 0.11157 0.12011 0.13526 0.13672 0.14828 0.15798 0.15958 0.15995 0.16002 0.16019 0.16078 0.16311 0.16720 0.19388 0.20801 0.21770 0.21943 0.22207 0.22820 0.24322 0.26773 0.29944 0.30258 0.30745 0.31094 0.33783 0.33929 0.33973 0.34039 0.34119 0.34151 0.34185 0.34224 0.34250 0.34313 0.34400 0.34418 0.34423 0.34459 0.35355 0.39551 0.41833 0.42484 0.43536 RFO step: Lambda=-2.51926320D-08. 1 2 0.00071212 0.00000039 0.00000028 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.84418 2.72585 2.78552 2.79072 2.78264 2.88409 2.11718 2.90684 2.10541 2.09227 2.89264 2.08645 2.08685 2.08319 2.08646 2.08536 2.08165 2.08124 2.88882 2.10083 2.10456 2.08886 2.08583 2.08507 1.98365 1.98909 1.88133 1.86885 1.92245 1.95101 1.88165 1.95740 1.85574 1.91227 1.90889 1.93985 1.94959 1.89697 1.93215 1.89713 1.90746 1.92540 1.92649 1.87401 1.90456 1.92845 1.92906 1.90062 1.90131 1.89943 1.93776 1.82281 1.82395 1.97253 1.97053 1.92490 1.87399 1.92365 1.91685 1.92887 1.93774 1.88314 1.92817 1.93025 1.92635 1.89527 1.89487 1.88791 1.09681 -3.08467 -0.95190 -3.13705 1.04825 -1.02938 -2.65842 1.57554 -0.58348 3.04717 -1.13406 0.93840 -1.01576 -3.10501 1.07471 1.04096 -1.04830 3.13142 -3.12652 1.06741 -1.03606 3.13040 1.01301 -1.02727 -1.07285 3.09294 1.05266 1.04914 -1.06825 -3.10853 3.13392 1.09238 -1.10759 -1.04865 -3.09019 0.99303 1.01963 -1.02191 3.06130 3.13367 -1.05066 1.03784 1.03502 3.13388 -1.06081 -1.05398 1.04488 3.13337 0.00000 -0.00004 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00020 0.00001 0.00019 0.00012 0.00022 -0.00001 -0.00006 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00006 -0.00004 -0.00009 0.00005 0.00004 0.00010 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00009 -0.00010 0.00008 0.00007 0.00006 -0.00011 -0.00006 -0.00005 0.00007 0.00003 0.00011 0.00002 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00043 -0.00049 -0.00043 0.00000 0.00001 -0.00004 -0.00029 -0.00026 -0.00029 0.00052 0.00051 0.00058 -0.00038 -0.00039 -0.00041 -0.00043 -0.00043 -0.00045 -0.00041 -0.00042 -0.00044 0.00010 0.00011 0.00011 0.00005 0.00006 0.00005 0.00023 0.00024 0.00024 0.00015 0.00025 0.00003 0.00013 0.00023 0.00002 0.00017 0.00027 0.00005 0.00034 0.00030 0.00030 0.00044 0.00040 0.00040 0.00023 0.00019 0.00019 -0.00012 -0.00008 0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00012 0.00010 -0.00001 -0.00002 -0.00003 0.00008 0.00008 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00010 0.00001 0.00004 0.00000 -0.00003 -0.00012 -0.00001 0.00008 0.00009 -0.00004 -0.00004 -0.00008 0.00005 0.00011 0.00015 -0.00009 -0.00009 -0.00010 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00008 -0.00003 0.00005 0.00004 -0.00001 0.00002 -0.00007 0.00012 0.00009 0.00024 -0.00011 -0.00012 -0.00008 -0.00001 -0.00005 -0.00011 0.00075 0.00069 0.00078 0.00022 0.00023 0.00022 0.00012 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00006 0.00018 0.00013 0.00006 0.00018 0.00007 0.00001 0.00013 0.00033 0.00021 0.00050 0.00041 0.00029 0.00057 0.00023 0.00011 0.00040 0.00053 0.00052 0.00049 0.00059 0.00058 0.00055 0.00050 0.00050 0.00047 0.00008 -0.00007 0.00019 0.00009 0.00021 0.00004 -0.00006 -0.00002 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00008 -0.00002 0.00002 0.00000 -0.00005 -0.00011 -0.00014 0.00011 -0.00001 -0.00007 -0.00002 0.00012 0.00001 -0.00006 -0.00008 0.00003 0.00002 0.00007 0.00008 0.00000 0.00002 0.00000 -0.00001 -0.00011 0.00000 0.00007 0.00009 -0.00004 -0.00006 -0.00006 0.00000 0.00002 0.00006 -0.00001 -0.00002 -0.00004 -0.00014 -0.00008 -0.00006 0.00005 0.00003 0.00019 0.00000 -0.00001 0.00007 -0.00002 0.00002 -0.00006 -0.00030 -0.00040 -0.00019 -0.00011 -0.00011 -0.00012 -0.00030 -0.00031 -0.00040 0.00127 0.00120 0.00136 -0.00016 -0.00016 -0.00018 -0.00030 -0.00030 -0.00033 -0.00029 -0.00029 -0.00032 0.00023 0.00017 0.00029 0.00017 0.00012 0.00024 0.00030 0.00025 0.00036 0.00048 0.00046 0.00053 0.00054 0.00052 0.00059 0.00040 0.00038 0.00045 0.00087 0.00083 0.00079 0.00102 0.00099 0.00095 0.00073 0.00069 0.00065 3.84426 2.72578 2.78571 2.79082 2.78285 2.88413 2.11712 2.90682 2.10537 2.09225 2.89260 2.08646 2.08686 2.08319 2.08647 2.08537 2.08164 2.08123 2.88881 2.10077 2.10447 2.08884 2.08586 2.08506 1.98360 1.98898 1.88118 1.86896 1.92244 1.95094 1.88163 1.95752 1.85575 1.91220 1.90881 1.93988 1.94961 1.89704 1.93223 1.89713 1.90748 1.92540 1.92648 1.87391 1.90456 1.92852 1.92914 1.90059 1.90124 1.89936 1.93775 1.82284 1.82400 1.97253 1.97051 1.92486 1.87385 1.92356 1.91680 1.92892 1.93777 1.88333 1.92817 1.93024 1.92642 1.89524 1.89489 1.88785 1.09650 -3.08507 -0.95208 -3.13715 1.04814 -1.02950 -2.65872 1.57523 -0.58388 3.04845 -1.13286 0.93976 -1.01592 -3.10517 1.07452 1.04065 -1.04860 3.13109 -3.12682 1.06712 -1.03638 3.13063 1.01318 -1.02698 -1.07267 3.09306 1.05290 1.04945 -1.06800 -3.10817 3.13440 1.09284 -1.10706 -1.04811 -3.08967 0.99362 1.02003 -1.02154 3.06176 3.13453 -1.04983 1.03863 1.03605 3.13487 -1.05986 -1.05326 1.04556 3.13403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003304 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.559702e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 4 5 4 9 7 11 6 12 13 8 14 15 16 17 18 19 20 10 21 22 23 24 25 2.0343 1.4425 1.474 1.4768 1.4725 1.5262 1.1204 1.5382 1.1141 1.1072 1.5307 1.1041 1.1043 1.1024 1.1041 1.1035 1.1016 1.1013 1.5287 1.1117 1.1137 1.1054 1.1038 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 2 2 2 3 3 7 2 2 2 6 6 12 5 5 5 8 8 14 4 4 4 16 16 17 1 1 1 6 6 19 3 3 3 10 10 21 9 9 9 23 23 24 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 9 9 9 4 4 4 2 2 2 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 3 21 21 21 22 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 5 5 5 4 4 4 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 7 11 6 12 13 2 7 11 10 21 22 16 17 18 16 17 18 16 17 18 8 14 15 8 14 15 8 14 15 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 62.8423 -176.7386 -54.5396 -179.7396 60.0601 -58.9792 -152.3163 90.2717 -33.4308 174.5901 -64.9768 53.7663 -58.1985 -177.9039 61.5761 59.6424 -60.063 179.417 -179.1366 61.1581 -59.3619 179.3589 58.0409 -58.8584 -61.4696 177.2125 60.3131 60.1115 -61.2065 -178.1058 179.5602 62.5885 -63.4603 -60.0831 -177.0548 56.8963 58.4203 -58.5514 175.3998 179.5459 -60.1984 59.4637 59.3025 179.5582 -60.7797 -60.3888 59.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.9776999999999 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21155 0.76939 1.00650 1.34558 1.31653 0.22270 0.53944 0.50745 0.02736 0.02454 0.02483 1.13232 0.85938 0.94367 0.89976 0.97810 1.17564 1.28947 0.16911 0.36827 0.43186 1.13227 0.85946 0.93762 0.89432 1.03681 1.12878 1.29267 0.21757 0.31284 0.43441 1.17450 0.81405 0.76378 0.47131 0.76370 0.80382 0.93617 0.00699 0.04061 0.13573 1.17431 0.81420 0.74516 0.58559 0.84463 0.85441 0.92853 0.03206 0.11739 0.14613 1.17423 0.81418 0.72757 0.59953 0.85540 0.90105 0.93351 0.05838 0.12440 0.17620 1.17418 0.81427 0.72772 0.68305 0.91754 0.89956 0.92473 0.20160 0.19616 0.21325 1.17436 0.81419 0.72479 0.80232 0.75222 0.93824 0.94043 0.09507 0.20449 0.26375 1.17432 0.81427 0.74780 0.56578 0.74368 0.94044 0.94186 0.03293 0.09604 0.15617 1.17419 0.81432 0.72758 0.67114 0.92365 0.88338 0.92775 0.20392 0.14449 0.22029 0.52510 0.30519 0.52290 0.30393 0.51827 0.26067 0.51253 0.23990 0.51313 0.24719 0.50915 0.24510 0.51557 0.26856 0.50979 0.24361 0.51457 0.20733 0.51415 0.20306 0.52432 0.27352 0.52275 0.28978 0.51273 0.28074 0.51306 0.26155 0.51210 0.25611 3.7962 -0.4824 2.1261 4.3776 -78.7993 -71.7301 -71.0534 1.1794 -0.9311 0.0549 -4.9384 2.1308 2.8076 1.1794 -0.9311 0.0549 245.9580 13.8768 7.6018 47.2319 12.5839 8.8654 43.2014 5.2495 2.6355 1.2659 -4858.3891 -586.4872 -153.4185 -142.5291 -26.1999 -54.3603 -2.5550 -45.3604 -4.0948 -859.8579 -781.3631 -128.4859 -11.9581 -14.8867 -18.8329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354441 0.000000 7.048523 2.358689 0.000000 6.690168 1.442459 1.476788 0.000000 4.359447 1.474031 2.871057 2.441239 0.000000 2.952232 2.411156 4.230514 3.741917 1.538234 0.000000 7.701347 2.388082 2.486574 1.526193 3.747694 4.783782 0.000000 2.034253 3.784295 5.230020 4.958260 2.524708 1.530719 6.168492 0.000000 8.202360 3.646734 1.472510 2.473022 3.972552 5.450817 3.288409 6.269723 0.000000 8.679218 4.710062 2.418546 3.776854 4.797171 6.163558 4.589496 6.778898 1.528699 0.000000 6.939036 2.109316 2.109093 1.120363 2.671497 4.075250 2.207688 5.111241 2.529341 3.966020 0.000000 4.700360 2.124609 3.301702 2.710747 1.114135 2.200891 4.073649 2.804570 4.082315 5.033175 2.457272 0.000000 4.705892 2.116904 2.508638 2.696446 1.107184 2.202644 4.099287 2.799068 3.519400 4.034197 3.006804 1.804897 0.000000 3.115586 2.617016 4.302936 3.979374 2.161970 1.104104 4.836067 2.176192 5.657851 6.240051 4.571881 3.099564 2.532401 0.000000 3.100823 2.633006 4.807801 3.997140 2.169782 1.104311 4.824970 2.177137 6.023794 6.921873 4.242463 2.531031 3.104100 1.779516 0.000000 7.670386 2.610141 2.729977 2.155652 4.020099 4.847019 1.102376 6.287368 3.752903 4.805615 3.107715 4.599598 4.277053 4.645961 4.951201 0.000000 8.711463 3.358498 2.755001 2.174429 4.594380 5.769013 1.104108 7.086221 3.068228 4.371448 2.562012 4.802833 4.808318 5.852607 5.857670 1.795189 0.000000 7.702966 2.659521 3.440979 2.174428 4.029959 4.880900 1.103525 6.305137 4.221215 5.603191 2.550815 4.222689 4.629588 5.024729 4.669271 1.795152 1.795354 0.000000 2.543459 4.168668 5.576373 5.201068 2.833991 2.207986 6.477333 1.101564 6.445108 7.040255 5.114420 2.662207 3.206629 3.113667 2.551110 6.768682 7.335739 6.533752 0.000000 2.544284 4.164225 5.154707 5.197723 2.839181 2.206408 6.492234 1.101343 6.117160 6.379997 5.408383 3.230093 2.665358 2.538143 3.112617 6.548990 7.340413 6.800415 1.807692 0.000000 9.071944 4.149026 2.129696 2.784445 4.762639 6.223117 3.082003 7.177784 1.111710 2.182667 2.834140 4.852216 4.462677 6.395011 6.674769 3.592400 2.503721 4.001910 7.349591 7.108831 0.000000 8.078405 3.800373 2.126279 2.692677 3.873028 5.406701 3.726171 6.077277 1.113684 2.190618 2.279028 3.679563 3.513346 5.822440 5.926303 4.406013 3.554261 4.466635 6.063257 5.980615 1.799194 0.000000 9.623332 5.671612 3.391748 4.626703 5.727539 7.140245 5.364855 7.681672 2.177387 1.105380 4.633268 5.821251 4.986389 7.287272 7.876730 5.676787 4.972729 6.343934 7.846907 7.266766 2.523605 2.539308 0.000000 8.006974 4.687334 2.674479 4.037160 4.452527 5.720158 5.103005 6.123990 2.177689 1.103776 4.213136 4.706734 3.529618 5.814907 6.587290 5.286885 5.088616 6.071424 6.390408 5.599258 3.102183 2.536943 1.793915 0.000000 8.987618 4.956413 2.664904 4.084855 5.225990 6.477112 4.642327 7.197479 2.174551 1.103370 4.524764 5.653124 4.457634 6.368055 7.247560 4.619376 4.412865 5.725815 7.602311 6.772285 2.530532 3.106113 1.793328 1.787535 0.000000 2.0328908 0.2181676 0.2013274 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4005 NPrTT= 19350 LenC2= 3815 LenP2D= 12814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.65D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -438.749164252381 -438.813123938556 -0.063959686176 -438.973155309195 -0.160031370639 -438.977759307753 -0.004603998557 -438.980376931981 -0.002617624228 -438.980458914961 -0.000081982981 -438.980464373520 -0.000005458558 -438.980464565733 -0.000000192214 -438.980464592282 -0.000000026549 -438.980464592844 -0.000000000562 -438.980464593215 -0.000000000371 -438.980464593231 -0.000000000016 -438.980464593221 0.000000000010 -438.980464593 13 4.286182400520e+02 -2.087686352537e+03 6.858955328326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602554. IVT= 71655 IEndB= 71655 NGot= 939524096 MDV= 902071461 LenX= 902071461 LenY= 902053859 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.49352920e+00 -1.89797410e-01 8.36456298e-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 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025275658 0.002723420 -0.007466978 0.011887953 0.012575052 -0.013917339 -0.022889808 -0.018240804 -0.013349135 0.005279566 0.029931580 -0.010300854 -0.014920284 -0.018557604 0.003163936 0.004217910 0.009920237 -0.003491003 -0.002389155 0.013724069 0.000351708 0.015065659 -0.002654814 0.004939109 0.019347101 -0.011830222 0.000778265 -0.005306256 -0.007371957 -0.001673241 0.000557118 -0.003527945 0.015488734 -0.000403474 -0.002506331 0.012655673 0.003614649 -0.008159036 -0.000469495 0.000431186 -0.002026636 -0.005122634 -0.002661429 0.004207253 0.003250690 -0.001163219 -0.003258260 -0.004930512 0.004581850 0.000275842 0.003816753 -0.003780828 0.003570013 0.001894011 -0.000268456 -0.000563659 0.005733823 0.001125562 -0.005217159 -0.001592934 0.004996977 0.009702755 -0.000852563 0.003249157 0.002384694 0.012074750 0.006536827 -0.000734322 0.001933475 -0.002461621 -0.005389762 0.003070482 0.000628670 0.001023595 -0.005984723 0.029931580 0.009063208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.994077584325 -438.994084583975 -0.000006999650 -438.994084382111 0.000000201864 -438.994084676853 -0.000000294742 -438.994084680442 -0.000000003588 -438.994084680865 -0.000000000424 -438.994084680910 -0.000000000045 -438.994084680919 -0.000000000008 -438.994084681 8 4.279543942074e+02 -2.071715206203e+03 6.784070057552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602554. IVT= 71655 IEndB= 71655 NGot= 939524096 MDV= 902071461 LenX= 902071461 LenY= 902053859 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= 8646 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 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 -18.770189 -18.762801 -9.998547 -9.955040 -9.950322 -9.949147 -9.908605 -9.891588 -9.888880 -0.965698 -0.910798 -0.757081 -0.713966 -0.688483 -0.664555 -0.605558 -0.562600 -0.542298 -0.535693 -0.459342 -0.457658 -0.439240 -0.423501 -0.400315 -0.384778 -0.368719 -0.363239 -0.353436 -0.349726 -0.337774 -0.334207 -0.319002 -0.311837 -0.308980 -0.276533 -0.272287 -0.238257 -0.237820 -0.223372 -0.210477 -0.055482 0.042303 0.044851 0.049431 0.056640 0.073682 0.083250 0.088099 0.101432 0.114009 0.124093 0.125989 0.132611 0.148925 0.157483 0.158154 0.164292 0.168991 0.177288 0.180601 0.183728 0.187451 0.191904 0.198751 0.206739 0.209699 0.230417 0.251094 0.266980 0.270454 0.280779 0.284814 0.288869 0.300760 0.303815 0.316748 0.340446 0.349309 0.364712 0.368976 0.376452 0.398246 0.411927 0.428616 0.444007 0.459785 0.461248 0.469526 0.484543 0.498912 0.553050 0.686030 0.763000 0.806826 0.835584 0.859013 0.864057 0.882238 0.911700 0.920952 0.945008 0.960570 0.979358 1.000293 1.050810 1.051563 1.057266 1.073065 1.080289 1.098654 1.108895 1.115575 1.124222 1.132124 1.173739 1.226626 1.261518 1.284584 1.329918 1.685139 1.776058 6.451550 22.436945 22.479340 22.521991 22.565062 22.619707 22.622443 22.645205 41.517105 41.554466 29.117014 29.117634 15.961845 15.959068 15.960309 15.959195 15.956766 15.956747 15.955354 2.378308 2.611460 0.980892 1.286583 1.393873 1.486358 1.487913 1.573623 1.323500 1.519188 1.288980 1.520504 0.958906 1.072644 1.189054 1.082597 1.133074 1.222680 1.245524 1.220963 1.304862 1.139393 1.170831 1.189894 1.164107 2.077638 2.084380 0.775622 0.737205 2.194175 2.218536 1.333212 0.349937 0.276402 0.871093 1.239972 2.008473 1.218396 1.522495 1.307127 1.045769 1.221663 1.271817 1.394107 1.060179 1.258944 1.295472 1.055586 1.359884 1.237725 1.090878 1.226204 1.175014 1.281938 1.197828 1.479152 1.491919 1.652416 1.482480 1.411790 1.266635 1.368116 1.313094 1.495334 1.270285 1.735265 1.316673 1.635897 1.500928 1.667718 2.116388 1.976588 1.897197 1.903833 1.808917 2.237586 2.013940 1.935580 1.180296 1.783758 1.765218 1.692116 2.294110 2.623805 2.671923 2.796929 2.826310 2.832928 2.959430 2.900996 2.875759 2.898814 3.029091 2.957365 2.995732 2.636432 2.562457 2.554441 2.610509 2.610917 2.609714 2.659412 2.616432 2.730443 2.614200 2.793087 2.958808 2.676516 2.826911 2.788953 5.172834 5.205260 3.069044 57.395628 57.404669 57.408168 57.397625 57.382054 57.383488 57.379726 105.846065 105.847890 4.279543942074D+02 PT1167.800S 2017-08-28T17:12:00.000+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 24 25 Br O O C C C C C C C H H H H H H H H H H H H H H H 0.004134 -0.247585 -0.246746 0.089341 -0.242412 -0.364462 -0.752050 -0.709857 -0.213293 -0.690708 0.169707 0.173173 0.221066 0.247566 0.239678 0.245742 0.215877 0.246602 0.278105 0.282786 0.202156 0.187468 0.206533 0.225397 0.231784 0.00000 -9.94915 -9.90860 -9.89159 -9.88888 -0.96570 -0.91080 -0.75708 -0.71397 -0.68848 -0.66456 -0.60556 -0.56260 -0.54230 -0.53569 -0.45934 -0.45766 -0.43924 -0.42350 -0.40031 -0.38478 -0.36872 -0.36324 -0.35344 -0.34973 -0.33777 -0.33421 -0.31900 -0.31184 -0.30898 -0.27653 -0.27229 -0.23826 -0.23782 -0.22337 -0.21048 -0.05548 0.04230 0.04485 0.04943 0.05664 0.07368 0.08325 0.08810 0.10143 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-0.11599 -0.15950 -0.47871 -0.56570 -0.18891 0.46764 -0.78039 -0.21751 -1.09440 1.18764 0.35826 0.38405 0.56384 0.34508 0.44372 0.18731 -0.18188 0.12498 0.00325 -0.11175 0.09216 0.31907 -0.00670 -0.13402 0.26157 -0.02434 -0.11388 0.20649 0.08976 -0.03769 0.07470 0.12820 0.02074 0.16566 0.22536 0.62254 0.07172 0.47088 -0.08368 -0.40084 -0.24970 -0.19257 -0.16505 -0.52139 0.29914 -0.79295 0.38437 -0.09316 0.75667 0.30606 0.61148 0.41077 0.46414 -0.44177 -0.84551 0.49056 1.30878 -1.42089 0.50704 0.11364 0.04168 0.01844 -0.06845 0.13367 0.30799 -0.30545 0.22325 0.06043 0.08392 -0.02148 -0.04678 -0.05666 0.03657 -0.07833 -0.03506 -0.12165 -0.03465 -0.02833 0.00399 -0.00923 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21349 0.76794 0.98433 1.35083 1.31634 0.23401 0.56169 0.52521 0.02592 0.02666 0.02682 1.13240 0.85933 0.94717 0.91046 0.98606 1.15168 1.27632 0.19506 0.36100 0.43590 1.13242 0.85935 0.94439 0.92010 1.11474 1.09792 1.19326 0.30934 0.30070 0.40559 1.17460 0.81405 0.76402 0.49366 0.73691 0.81316 0.91535 0.01122 0.03867 0.13789 1.17442 0.81419 0.74461 0.61199 0.84055 0.82779 0.91274 0.03975 0.11808 0.14860 1.17427 0.81421 0.72827 0.61069 0.84542 0.89422 0.93349 0.05317 0.11757 0.17848 1.17422 0.81429 0.72860 0.68034 0.91360 0.88122 0.93029 0.19822 0.14878 0.22370 1.17447 0.81419 0.72785 0.80603 0.71571 0.93205 0.93065 0.12333 0.19519 0.25250 1.17444 0.81427 0.74757 0.59084 0.80455 0.89205 0.87873 0.08858 0.09710 0.13576 1.17423 0.81436 0.72744 0.67726 0.92237 0.87469 0.91799 0.21266 0.14419 0.20608 0.51629 0.32820 0.51450 0.30877 0.51164 0.26539 0.50896 0.24438 0.50979 0.25109 0.50563 0.24816 0.50932 0.28456 0.50723 0.26620 0.51110 0.21622 0.51081 0.21250 0.51610 0.29075 0.51495 0.30015 0.50813 0.28782 0.50900 0.26740 0.50843 0.25767 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 Br O O C C C C C C C H H H H H H H H H H H H H H H -0.033229 -0.255377 -0.277805 0.100480 -0.232727 -0.349803 -0.693266 -0.671956 -0.223878 -0.671274 0.155510 0.176727 0.222969 0.246656 0.239121 0.246212 0.206122 0.226567 0.272679 0.276690 0.193143 0.184891 0.204052 0.223600 0.233897 0.00000 1.49782304e+00 -2.88116989e-01 1.04823098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8071 -0.7323 2.6643 4.7041 -81.6834 -70.5858 -71.7062 -0.2080 0.2897 -0.2228 -7.0249 4.0727 2.9523 -0.2080 0.2897 -0.2228 242.1167 18.4112 11.2784 50.2047 16.4880 12.3444 40.5317 6.8778 3.9270 0.7681 -4746.0105 -716.7661 -162.4797 -224.6057 -4.7723 -122.3127 10.8412 -33.0323 4.4726 -860.0478 -764.3794 -150.6597 -7.5097 -10.9708 -41.5461 0 -438.9940847 5.353E-9 1.814E-5 -5.2228683,3.0279302,2.194938,-0.1546308,0.2154076,-0.1656529 C01 [X(C7H15Br1O2)] 1.497823 -0.288117 1.048231 @ 0.000003579 0.000002689 0.000007065 0.000063298 0.000002186 -0.000007219 -0.000045633 -0.000021771 -0.000026902 -0.000033789 0.000042779 0.000018905 -0.000028389 -0.000021541 0.000014195 0.000020548 -0.000033216 0.000029813 0.000003116 -0.000013157 -0.000000311 -0.000031754 0.000009366 -0.000007778 0.000050386 0.000004183 0.000054532 0.000009095 0.000014673 -0.000004422 -0.000004392 -0.000009394 -0.000010623 0.000004743 0.000001427 -0.000007739 -0.000000933 0.000003989 -0.000002804 -0.000007602 0.000010088 0.000002004 -0.000003306 0.000006168 -0.000000849 -0.000000758 0.000003191 0.000001216 0.000004997 0.000007863 -0.000005819 0.000008395 0.000008980 -0.000004119 0.000008917 -0.000000455 0.000002410 0.000012427 0.000001643 0.000012994 -0.000013979 -0.000002692 -0.000016840 0.000000862 -0.000005760 -0.000024632 -0.000011771 0.000001559 -0.000005055 -0.000005955 -0.000006909 -0.000013367 -0.000002102 -0.000005890 -0.000004654 195.9776999999999 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000118164 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28866.inp" -scrdir="/scratch/" chk=000118164-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118164 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 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000168 0.000043 0.109254 0.034321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.3597308763 131 295 131 40 40 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 25 25 25 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 0 195.9776999999999 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354441 0.000000 7.048523 2.358689 0.000000 6.690168 1.442458 1.476788 0.000000 4.359447 1.474031 2.871057 2.441239 0.000000 2.952232 2.411156 4.230514 3.741916 1.538235 0.000000 7.701347 2.388081 2.486574 1.526192 3.747694 4.783782 0.000000 2.034253 3.784295 5.230020 4.958260 2.524708 1.530719 6.168491 0.000000 8.202360 3.646733 1.472511 2.473023 3.972552 5.450817 3.288409 6.269723 0.000000 8.679218 4.710061 2.418546 3.776854 4.797170 6.163558 4.589496 6.778897 1.528698 0.000000 6.939037 2.109316 2.109093 1.120363 2.671498 4.075251 2.207688 5.111241 2.529341 3.966019 0.000000 4.700360 2.124610 3.301702 2.710747 1.114135 2.200891 4.073649 2.804570 4.082315 5.033175 2.457273 0.000000 4.705892 2.116903 2.508638 2.696445 1.107184 2.202644 4.099286 2.799069 3.519400 4.034196 3.006804 1.804898 0.000000 3.115586 2.617017 4.302936 3.979374 2.161971 1.104104 4.836067 2.176191 5.657852 6.240051 4.571882 3.099565 2.532402 0.000000 3.100823 2.633007 4.807801 3.997140 2.169782 1.104311 4.824970 2.177137 6.023794 6.921873 4.242464 2.531032 3.104101 1.779516 0.000000 7.670386 2.610141 2.729977 2.155653 4.020099 4.847019 1.102377 6.287368 3.752903 4.805615 3.107715 4.599599 4.277053 4.645961 4.951201 0.000000 8.711464 3.358499 2.755001 2.174430 4.594381 5.769014 1.104108 7.086222 3.068228 4.371448 2.562013 4.802834 4.808319 5.852608 5.857670 1.795189 0.000000 7.702966 2.659522 3.440980 2.174428 4.029959 4.880900 1.103526 6.305137 4.221215 5.603191 2.550815 4.222689 4.629589 5.024730 4.669271 1.795152 1.795355 0.000000 2.543459 4.168668 5.576374 5.201068 2.833991 2.207986 6.477333 1.101565 6.445108 7.040254 5.114421 2.662207 3.206630 3.113667 2.551110 6.768682 7.335739 6.533752 0.000000 2.544284 4.164225 5.154707 5.197723 2.839182 2.206408 6.492234 1.101343 6.117161 6.379997 5.408384 3.230092 2.665359 2.538144 3.112617 6.548990 7.340414 6.800416 1.807691 0.000000 9.071944 4.149025 2.129696 2.784445 4.762639 6.223117 3.082002 7.177784 1.111710 2.182667 2.834140 4.852216 4.462676 6.395012 6.674769 3.592401 2.503722 4.001910 7.349591 7.108831 0.000000 8.078406 3.800373 2.126279 2.692677 3.873028 5.406701 3.726171 6.077277 1.113684 2.190617 2.279028 3.679563 3.513345 5.822440 5.926304 4.406013 3.554261 4.466635 6.063257 5.980616 1.799194 0.000000 9.623332 5.671611 3.391748 4.626704 5.727540 7.140246 5.364855 7.681672 2.177387 1.105380 4.633268 5.821252 4.986388 7.287272 7.876731 5.676787 4.972729 6.343934 7.846907 7.266767 2.523605 2.539308 0.000000 8.006974 4.687333 2.674479 4.037160 4.452528 5.720159 5.103004 6.123990 2.177689 1.103775 4.213136 4.706734 3.529618 5.814907 6.587290 5.286884 5.088616 6.071424 6.390408 5.599259 3.102183 2.536943 1.793915 0.000000 8.987619 4.956413 2.664904 4.084855 5.225991 6.477113 4.642326 7.197480 2.174551 1.103370 4.524764 5.653125 4.457634 6.368055 7.247561 4.619376 4.412865 5.725816 7.602312 6.772286 2.530532 3.106112 1.793328 1.787534 0.000000 C7H15BrO2 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 0 195.9776999999999 AuxInfo=1/0/N:10,7,9,6,8,5,4,1,3,2/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s4;s1s6;s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0328911 0.2181676 0.2013274 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= 4005 NPrTT= 19350 LenC2= 3815 LenP2D= 12814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.65D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -438.775727579278 -438.828641465220 -0.052913885942 -438.983729833768 -0.155088368548 -438.990269195705 -0.006539361937 -438.993838291386 -0.003569095681 -438.994008281357 -0.000169989971 -438.994014338507 -0.000006057150 -438.994014993601 -0.000000655094 -438.994015035965 -0.000000042363 -438.994015047538 -0.000000011573 -438.994015047942 -0.000000000404 -438.994015047966 -0.000000000024 -438.994015047966 0.000000000000 -438.994015048 13 4.279545941595e+02 -2.071715593552e+03 6.784072534680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38603036. IVT= 72137 IEndB= 72137 NGot= 2818572288 MDV= 2781119171 LenX= 2781119171 LenY= 2781101569 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571903 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38538356. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 4.67D-15 1.28D-09 XBig12= 1.27D+02 4.39D+00. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.67D-15 1.28D-09 XBig12= 1.58D+01 1.02D+00. 75 vectors produced by pass 2 Test12= 4.67D-15 1.28D-09 XBig12= 6.47D-02 5.83D-02. 75 vectors produced by pass 3 Test12= 4.67D-15 1.28D-09 XBig12= 1.68D-05 9.50D-04. 31 vectors produced by pass 4 Test12= 4.67D-15 1.28D-09 XBig12= 1.06D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.28D-09 XBig12= 5.77D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 335 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.487 -4.744 89.674 6.022 -2.167 74.339 189.658 -11.953 131.038 15.357 -4.421 122.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.900S 2017-08-28T17:13:36.000+02:00 -18.77018 -18.76279 -9.99855 -9.95504 -9.95032 -9.94914 -9.90860 -9.89158 -9.88888 -0.96570 -0.91079 -0.75708 -0.71396 -0.68848 -0.66455 -0.60556 -0.56260 -0.54230 -0.53569 -0.45934 -0.45766 -0.43924 -0.42350 -0.40031 -0.38478 -0.36871 -0.36323 -0.35343 -0.34972 -0.33777 -0.33420 -0.31900 -0.31184 -0.30898 -0.27653 -0.27228 -0.23824 -0.23781 -0.22337 -0.21047 -0.05548 0.04231 0.04486 0.04944 0.05665 0.07369 0.08326 0.08810 0.10143 0.11401 0.12410 0.12599 0.13261 0.14893 0.15749 0.15816 0.16430 0.16899 0.17729 0.18060 0.18373 0.18746 0.19190 0.19876 0.20674 0.20969 0.23042 0.25110 0.26698 0.27046 0.28078 0.28482 0.28888 0.30077 0.30382 0.31676 0.34045 0.34933 0.36471 0.36899 0.37645 0.39824 0.41193 0.42859 0.44400 0.45978 0.46124 0.46946 0.48449 0.49889 0.55305 0.68604 0.76300 0.80683 0.83559 0.85903 0.86406 0.88224 0.91173 0.92095 0.94501 0.96057 0.97937 1.00030 1.05081 1.05156 1.05727 1.07306 1.08028 1.09866 1.10889 1.11558 1.12422 1.13212 1.17373 1.22661 1.26152 1.28458 1.32992 1.68515 1.77606 6.45159 22.43695 22.47934 22.52199 22.56507 22.61971 22.62245 22.64521 41.51711 41.55447 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 Br O O C C C C C C C H H H H H H H H H H H H H H H -0.033239 -0.255407 -0.277842 0.100380 -0.232748 -0.349713 -0.693105 -0.671963 -0.223779 -0.671154 0.155527 0.176730 0.223001 0.246632 0.239096 0.246185 0.206090 0.226542 0.272674 0.276682 0.193106 0.184846 0.204038 0.223548 0.233874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C -0.033239 -0.255407 -0.277842 0.255907 0.166983 0.136015 -0.014287 -0.122608 0.154173 -0.009694 0.00000 1.49011302e+00 -4.39088360e-01 1.00574188e+00 1.39486827e+02 -4.74394028e+00 8.96742366e+01 6.02184939e+00 -2.16663292e+00 7.43386273e+01 -15.1142 -5.6258 -3.1778 -0.0005 -0.0004 0.0008 17.2842 32.3683 41.8017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5228 32.1967 41.7520 62.7182 83.8863 91.7891 143.7762 167.9741 188.3901 219.1966 237.2983 241.1916 341.1314 345.1449 456.1580 493.8050 537.8526 624.3593 762.2757 789.5231 816.9785 840.9579 856.3005 914.2689 990.5819 1023.1473 1041.1784 1049.6108 1062.9542 1066.3703 1103.6798 1118.9424 1135.0697 1145.9268 1155.7920 1225.8046 1247.0822 1252.4488 1273.6987 1300.0706 1322.3993 1327.6007 1374.5626 1382.4630 1392.1482 1398.4657 1453.1561 1457.2752 1459.3235 1465.0015 1474.6381 1478.0691 1491.0303 1492.8270 2862.7093 2920.7511 2925.7836 2973.1989 2994.7080 3000.6635 3019.9544 3025.0407 3047.4196 3085.4736 3092.3635 3098.2801 3102.1035 3115.0858 3131.6102 3.2205 2.4333 1.9609 2.5726 4.6040 2.6180 3.2724 5.4309 1.3271 1.8594 3.3384 1.2347 3.7878 3.9386 3.1323 3.3565 4.1180 4.8001 1.0874 2.5568 1.1093 1.2070 2.6413 2.7969 5.1055 1.1835 3.3092 3.7504 2.9224 2.2669 2.2189 2.5350 1.4862 1.9770 1.3723 1.1842 1.2728 1.1538 1.0915 1.2438 1.1573 1.3579 1.3494 1.2752 1.3176 1.3067 1.1030 1.0449 1.0410 1.0498 1.0780 1.0507 1.0822 1.0816 1.0833 1.0576 1.0640 1.1043 1.0359 1.0356 1.0847 1.0703 1.0561 1.1046 1.0992 1.0998 1.1009 1.1004 1.1108 0.0005 0.0015 0.0020 0.0060 0.0191 0.0130 0.0399 0.0903 0.0278 0.0526 0.1108 0.0423 0.2597 0.2764 0.3840 0.4822 0.7019 1.1025 0.3723 0.9390 0.4363 0.5029 1.1411 1.3774 2.9517 0.7299 2.1136 2.4343 1.9454 1.5188 1.5925 1.8700 1.1282 1.5296 1.0801 1.0484 1.1663 1.0664 1.0433 1.2386 1.1924 1.4101 1.5021 1.4359 1.5045 1.5056 1.3723 1.3073 1.3061 1.3275 1.3812 1.3524 1.4175 1.4201 5.2308 5.3159 5.3665 5.7516 5.4734 5.4939 5.8286 5.7704 5.7784 6.1961 6.1930 6.2200 6.2420 6.2913 6.4183 0.6797 1.4078 1.7209 0.3961 1.3203 1.2791 8.0117 3.1672 0.5496 1.7766 1.2285 0.6072 2.1840 18.1201 0.6914 5.1312 3.0510 34.0857 11.1513 30.3954 3.4007 3.8722 39.4451 79.3829 67.0527 2.5759 119.1073 4.0425 35.9149 80.5791 60.9035 66.8779 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