Gaussian 09 GINC-KIMIK2025 CBGUSER 000135681 EM64L-G09RevD.01 9-Jul-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 219.99909999999988 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2525.inp" -scrdir="/scratch/" chk=000135681.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 000135681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 7 21 5 6 13 7 14 8 9 15 16 10 17 11 18 12 19 12 20 1.8892 1.4283 1.4333 1.4307 0.9725 1.4955 1.4902 1.0861 1.4815 1.0815 1.3948 1.3949 1.0953 1.0945 1.3948 1.0866 1.3948 1.0869 1.395 1.0869 1.3951 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 5 5 6 2 2 4 4 7 4 4 8 3 3 3 5 5 15 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 6 13 6 13 13 7 14 7 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 106.8853 116.6741 115.7625 119.5813 117.3941 116.2392 114.4338 118.6964 120.724 119.6179 113.7208 119.9956 120.0057 119.9988 110.2318 107.8051 108.3483 111.7118 110.3194 108.3191 120.0032 121.3017 118.694 120.0059 120.5465 119.4476 120.0069 119.0854 120.9077 119.9974 119.0791 120.9235 120.0063 120.0058 119.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 13 13 2 2 5 5 13 13 2 2 2 4 4 4 14 14 14 4 4 9 9 4 4 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 3 3 3 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 5 15 16 7 14 7 14 8 9 8 9 8 9 3 15 16 3 15 16 3 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 179.3878 -58.4401 58.581 -153.5463 -2.3631 -3.4621 147.7211 -22.5725 157.4026 -89.977 89.9981 119.6052 -60.4197 125.9014 6.0649 -114.4796 59.5316 -60.3049 179.1506 -93.2296 146.9339 26.3894 179.9849 -0.4227 0.0098 179.6022 -179.9798 -0.0061 -0.0047 179.969 -0.0176 179.8984 -179.6206 0.2955 0.0073 179.9993 -179.9667 0.0254 179.9722 0.0202 0.0578 -179.8943 -179.9671 -0.0151 0.041 179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 20164 LenC2= 3792 LenP2D= 13315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.07D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00147 0.01044 0.01672 0.02108 0.02155 0.02156 0.02156 0.02157 0.02159 0.02164 0.02227 0.02381 0.02715 0.03606 0.05890 0.06444 0.10832 0.11151 0.13483 0.14565 0.15388 0.15890 0.16003 0.16009 0.16034 0.16827 0.17193 0.19163 0.20798 0.22003 0.22926 0.23096 0.23940 0.24983 0.25001 0.26819 0.30568 0.32695 0.33635 0.34243 0.34442 0.35093 0.35166 0.35172 0.35214 0.35289 0.35634 0.36551 0.42266 0.42368 0.42729 0.46145 0.46476 0.46600 0.50425 0.53212 RFO step: Lambda=-9.95987095D-08. 1 2 0.00085012 0.00000076 0.00000091 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.71472 2.87558 2.84937 2.78294 1.86981 2.84307 2.82079 2.07686 2.85903 2.07550 2.67904 2.67799 2.09685 2.09855 2.66679 2.06998 2.66894 2.07198 2.66604 2.06675 2.66398 2.06651 1.91182 2.03972 1.97252 2.13554 2.02907 2.02430 2.00698 1.99638 2.11988 2.05240 2.01796 2.11400 2.09079 2.07837 1.85216 1.94692 1.94441 1.91443 1.91023 1.89524 2.10732 2.07948 2.09584 2.10979 2.09424 2.07913 2.07634 2.10413 2.10270 2.07361 2.10429 2.10528 2.08189 2.08043 2.12083 2.87340 -1.32552 0.79560 -2.66255 0.00950 0.00750 2.67956 0.35413 -2.79550 -0.86205 2.27150 2.74988 -0.39975 2.84374 0.73832 -1.33931 1.62850 -0.47693 -2.55456 -1.05222 3.12554 1.04791 3.12221 -0.05494 -0.01140 3.09464 -3.11757 0.01626 0.01614 -3.13321 -0.00124 3.13402 -3.10694 0.02831 -0.00807 3.13763 3.14121 0.00373 -3.14101 0.00960 0.00691 -3.12566 -3.13757 -0.00499 -0.00010 3.13249 -0.00003 -0.00006 0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00037 -0.00011 0.00032 0.00008 0.00001 0.00007 0.00008 -0.00003 -0.00026 -0.00004 0.00007 -0.00007 -0.00001 0.00005 -0.00007 -0.00002 -0.00003 0.00000 0.00010 0.00003 0.00000 0.00003 -0.00013 -0.00035 0.00017 -0.00036 0.00015 0.00020 -0.00043 -0.00009 -0.00010 -0.00002 0.00037 -0.00006 0.00015 -0.00009 0.00019 0.00015 -0.00013 -0.00014 -0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00006 -0.00010 0.00015 -0.00012 -0.00004 0.00014 -0.00013 -0.00001 0.00012 0.00013 -0.00025 0.00094 0.00098 0.00095 -0.00078 -0.00006 -0.00074 -0.00002 0.00046 0.00029 0.00057 0.00041 0.00055 0.00038 -0.00060 -0.00081 -0.00067 -0.00021 -0.00042 -0.00028 -0.00082 -0.00104 -0.00089 -0.00027 -0.00063 -0.00010 -0.00047 0.00033 0.00029 0.00017 0.00013 -0.00002 -0.00018 0.00035 0.00019 -0.00010 0.00004 -0.00007 0.00007 0.00000 0.00008 0.00016 0.00024 0.00006 -0.00002 -0.00009 -0.00016 -0.00001 -0.00022 0.00015 -0.00004 0.00003 0.00000 0.00007 0.00000 0.00017 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00004 0.00033 -0.00019 0.00009 -0.00013 -0.00018 0.00004 -0.00013 -0.00008 0.00026 0.00002 0.00000 -0.00002 0.00008 -0.00011 -0.00003 0.00002 0.00012 -0.00008 0.00001 -0.00003 0.00004 0.00001 0.00005 -0.00006 0.00005 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00004 0.00213 0.00215 0.00195 -0.00004 0.00016 -0.00062 -0.00043 -0.00035 -0.00018 -0.00045 -0.00027 0.00008 0.00026 -0.00026 -0.00019 -0.00019 0.00000 0.00007 0.00008 -0.00010 -0.00004 -0.00003 0.00022 0.00067 0.00005 0.00050 -0.00045 -0.00025 -0.00028 -0.00008 0.00010 0.00032 -0.00035 -0.00014 0.00035 0.00002 0.00016 -0.00017 0.00021 -0.00003 0.00000 -0.00024 -0.00044 -0.00020 -0.00011 0.00013 -0.00038 -0.00033 0.00047 0.00005 0.00004 0.00007 0.00015 -0.00003 -0.00009 -0.00006 0.00006 -0.00005 0.00000 0.00004 -0.00009 -0.00001 0.00003 0.00001 0.00010 0.00004 0.00002 0.00003 -0.00010 -0.00031 0.00050 -0.00055 0.00024 0.00006 -0.00061 -0.00005 -0.00023 -0.00009 0.00063 -0.00004 0.00015 -0.00010 0.00028 0.00004 -0.00017 -0.00012 0.00008 -0.00010 0.00000 0.00000 0.00000 0.00005 0.00011 -0.00016 0.00020 -0.00012 -0.00008 0.00014 -0.00017 0.00002 0.00010 0.00019 -0.00029 0.00308 0.00313 0.00291 -0.00082 0.00009 -0.00137 -0.00045 0.00011 0.00011 0.00013 0.00014 0.00063 0.00064 -0.00086 -0.00100 -0.00086 -0.00021 -0.00035 -0.00021 -0.00093 -0.00107 -0.00092 -0.00005 0.00004 -0.00006 0.00003 -0.00012 0.00004 -0.00011 0.00005 0.00009 0.00014 0.00000 0.00005 0.00025 0.00006 0.00009 -0.00010 0.00021 0.00005 0.00016 0.00000 -0.00038 -0.00022 -0.00019 -0.00003 3.71434 2.87525 2.84984 2.78299 1.86985 2.84314 2.82094 2.07683 2.85894 2.07544 2.67910 2.67794 2.09685 2.09859 2.66671 2.06997 2.66897 2.07198 2.66614 2.06679 2.66400 2.06654 1.91172 2.03941 1.97301 2.13499 2.02931 2.02436 2.00637 1.99632 2.11966 2.05231 2.01860 2.11395 2.09094 2.07827 1.85243 1.94696 1.94424 1.91431 1.91031 1.89513 2.10732 2.07948 2.09584 2.10984 2.09435 2.07897 2.07654 2.10401 2.10262 2.07375 2.10412 2.10530 2.08199 2.08062 2.12053 2.87648 -1.32239 0.79850 -2.66337 0.00960 0.00614 2.67910 0.35424 -2.79539 -0.86192 2.27163 2.75051 -0.39911 2.84288 0.73731 -1.34017 1.62829 -0.47728 -2.55476 -1.05315 3.12447 1.04699 3.12216 -0.05490 -0.01145 3.09467 -3.11770 0.01630 0.01603 -3.13316 -0.00115 3.13416 -3.10695 0.02836 -0.00783 3.13769 3.14130 0.00363 -3.14079 0.00965 0.00707 -3.12566 -3.13795 -0.00521 -0.00029 3.13246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000019 0.004901 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287259e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 7 21 5 6 13 7 14 8 9 15 16 10 17 11 18 12 19 12 20 1.9657 1.5217 1.5078 1.4727 0.9895 1.5045 1.4927 1.099 1.5129 1.0983 1.4177 1.4171 1.1096 1.1105 1.4112 1.0954 1.4123 1.0964 1.4108 1.0937 1.4097 1.0935 -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 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 7 2 2 5 5 6 2 2 4 4 7 4 4 8 3 3 3 5 5 15 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 6 13 6 13 13 7 14 7 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 109.5391 116.8674 113.0169 122.3577 116.2573 115.9837 114.9914 114.3841 121.4605 117.5939 115.6207 121.1231 119.7936 119.0817 106.1207 111.5505 111.4063 109.6887 109.448 108.5892 120.7404 119.1455 120.0827 120.882 119.9912 119.1253 118.9654 120.5578 120.4758 118.8091 120.5668 120.6236 119.2836 119.1999 121.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 6 6 13 13 2 2 5 5 13 13 2 2 2 4 4 4 14 14 14 4 4 9 9 4 4 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 3 3 3 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 5 5 5 5 6 6 6 6 6 6 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 12 12 12 5 15 16 7 14 7 14 8 9 8 9 8 9 3 15 16 3 15 16 3 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 164.6337 -75.9465 45.5843 -152.5531 0.5444 0.4299 153.5274 20.2902 -160.1706 -49.392 130.1472 157.5567 -22.9041 162.9342 42.3023 -76.737 93.306 -27.3259 -146.3652 -60.2877 179.0804 60.0411 178.8895 -3.1477 -0.6529 177.3098 -178.6238 0.9316 0.9248 -179.5198 -0.0711 179.566 -178.0148 1.6223 -0.4626 179.7732 179.9782 0.214 -179.9666 0.55 0.396 -179.0874 -179.7696 -0.2857 -0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.99909999999988 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.928993 0.000000 8.549952 3.487049 0.000000 6.169374 1.428310 3.035435 0.000000 7.028913 1.433300 2.389030 1.495537 0.000000 4.679133 2.484339 4.203937 1.490241 2.580288 0.000000 8.408907 2.450664 1.430662 2.587527 1.481471 3.896863 0.000000 4.160897 2.870982 5.414786 2.498891 3.421967 1.394768 4.848910 0.000000 4.160907 3.733375 4.462383 2.499140 3.422379 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0.54142 0.16314 -0.13713 -0.02290 -0.10898 -0.14578 0.00809 0.13269 0.02705 0.46634 -0.41108 0.00169 -0.00107 -0.00452 -0.00105 -0.00186 0.00254 -0.00261 -0.00331 -0.00357 -0.00046 -0.02432 -0.00637 -0.00006 0.00089 0.00042 0.00154 0.00018 0.00051 0.00027 0.00020 0.00019 0.00025 0.00005 -0.00584 0.00610 -0.00334 0.00023 0.00720 0.00926 -0.04629 -0.00006 0.01235 0.03582 0.01835 -0.03287 0.12466 0.01506 -0.01910 0.02669 0.00468 -0.00801 0.00801 0.02801 0.03286 0.00759 -0.00954 -0.01946 0.08242 -0.02634 -0.02449 -0.00179 -0.01737 -0.03637 -0.03150 0.00316 -0.04621 -0.02441 -0.00646 -0.66609 0.07416 -0.21215 -0.34241 0.18936 -0.88975 0.21851 -0.32076 0.03576 0.24171 0.31035 0.62606 0.76936 -0.55156 -0.13853 0.00104 0.17521 -0.21776 0.20044 -0.43790 -0.12520 0.07893 0.18375 -0.27450 0.02493 -0.10493 0.12905 -0.08171 -0.14500 0.01366 -0.12903 -0.19262 0.16498 -0.03494 -0.01325 -0.11081 0.07478 0.41341 0.07180 0.11087 0.02882 -0.07278 0.10529 -0.05152 -0.17041 0.08198 -0.02832 -0.05868 -0.15942 -0.35141 0.04294 0.08199 0.08070 -0.11176 -0.22530 -0.00508 0.11587 -0.13438 -0.03635 -0.29649 -1.37759 -0.95531 -0.20139 -0.33458 1.08719 0.60922 0.32250 0.21593 -0.22084 0.21055 0.29717 -0.05115 -0.21339 0.08674 0.15647 0.30115 -0.16805 0.08793 -0.01681 0.05838 0.04736 -0.04126 -0.04060 -0.05479 -0.01231 -0.00100 -0.01435 -0.03209 -0.00849 -0.00734 -0.00017 -0.04532 -0.00360 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21200 0.79147 0.95779 1.37302 1.34686 0.17166 0.52721 0.53770 0.00905 0.02846 0.01984 1.13257 0.85905 0.96804 0.94643 1.23856 1.00405 1.13452 0.39687 0.26925 0.31146 1.13231 0.85953 0.94353 0.90558 1.07945 1.05415 1.32529 0.33456 0.30577 0.50391 1.17427 0.81397 0.76201 0.55979 0.90878 0.77316 0.93861 0.07152 0.07940 0.14286 1.17429 0.81403 0.77057 0.47202 0.91559 0.77120 0.92897 0.03453 0.06036 0.11886 1.17433 0.81393 0.75820 0.37997 0.90415 0.93350 0.78448 -0.14029 -0.20310 0.19925 1.17432 0.81421 0.75133 0.59277 0.92893 0.75732 0.94982 0.15300 0.05086 0.21839 1.17435 0.81401 0.75394 0.53729 0.91634 0.95375 0.76309 0.04862 0.20105 0.22907 1.17434 0.81402 0.75254 0.53566 0.92379 0.94104 0.77187 0.09732 0.15046 0.23369 1.17436 0.81405 0.75571 0.49766 0.92945 0.92785 0.77497 0.01371 0.05699 0.21790 1.17436 0.81406 0.75522 0.50120 0.91805 0.93912 0.77584 -0.03500 0.11584 0.21193 1.17443 0.81401 0.74707 0.65958 0.78910 0.95666 0.82803 -0.06071 0.06994 0.26757 0.51825 0.22702 0.52268 0.22591 0.51860 0.26087 0.52356 0.27023 0.51503 0.20810 0.51753 0.22110 0.51663 0.23217 0.51660 0.23255 0.49876 0.14906 3.4973 -0.7528 -0.3170 3.5914 -68.4491 -79.1259 -79.6072 -4.5627 -1.8872 -1.0702 7.2783 -3.3985 -3.8798 -4.5627 -1.8872 -1.0702 249.3708 8.0317 11.5099 20.1621 -12.5090 -2.5795 51.5075 5.1996 5.6323 -0.8849 -3619.2381 -485.9550 -163.3429 -176.7124 -50.6139 -58.2470 -7.5433 -54.3858 -1.4436 -762.2779 -732.4240 -120.5004 -8.6979 -13.0805 -11.6607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.99909999999988 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.111890 0.000000 8.691962 3.756830 0.000000 6.277317 1.521691 3.344544 0.000000 7.191186 1.507823 2.386423 1.504486 0.000000 4.784875 2.568407 4.411747 1.492696 2.625923 0.000000 8.585338 2.547560 1.472669 2.632181 1.512934 3.963607 0.000000 4.246818 2.951549 5.244523 2.534876 3.203935 1.417689 4.704020 0.000000 4.245157 3.849208 5.048703 2.517646 3.762347 1.417133 4.888239 2.443591 0.000000 2.927038 4.352839 6.429750 3.830755 4.555940 2.458985 6.042677 1.411206 2.827983 0.000000 2.924945 5.011782 6.269052 3.821332 4.967951 2.461215 6.188508 2.831323 1.412342 2.461071 0.000000 1.965745 5.193121 6.853209 4.311608 5.268710 2.819130 6.658780 2.431098 2.429178 1.410809 1.409716 0.000000 6.827346 2.198002 3.431219 1.099028 2.221338 2.207594 2.796996 3.463081 2.724625 4.647745 4.125580 4.891151 0.000000 6.892162 2.201640 2.708851 2.236188 1.098307 2.826801 2.220877 3.005934 4.000146 4.237118 4.996523 5.072295 3.143834 0.000000 8.957157 2.686403 2.144863 2.737811 2.156702 4.204684 1.109603 5.125339 5.003756 6.481249 6.385951 6.999377 2.493937 3.117490 0.000000 9.315055 2.942196 2.143773 3.478326 2.154295 4.768525 1.110506 5.279478 5.832829 6.635106 7.086671 7.411003 3.764445 2.569006 1.802792 0.000000 5.104227 2.567278 5.231119 2.742263 3.002622 2.173097 4.495338 1.095387 3.433023 2.177396 3.926226 3.427617 3.776437 2.695908 4.991848 4.855528 0.000000 5.093720 4.191853 4.870404 2.728947 3.994755 2.182623 4.835451 3.440213 1.096443 3.924405 2.168945 3.420792 2.502931 4.428072 4.778613 5.876965 4.341872 0.000000 3.027106 4.987089 7.202792 4.713826 5.260225 3.451522 6.765961 2.181052 3.921596 1.093678 3.449764 2.179823 5.603222 4.804617 7.275606 7.231490 2.516450 5.017994 0.000000 3.026652 5.980382 6.943256 4.698395 5.879844 3.453059 6.991642 3.924859 2.182065 3.450853 1.093548 2.180300 4.825028 5.953223 7.122158 7.949517 5.019699 2.502175 4.351217 0.000000 9.665317 4.533582 0.989459 4.263273 3.246609 5.390784 2.030387 6.212337 6.007795 7.407528 7.234636 7.838150 4.255282 3.549508 2.521218 2.338435 6.141593 5.762268 8.158563 7.874760 0.000000 2.2943682 0.2115110 0.2054741 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 20164 LenC2= 3782 LenP2D= 13209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.97D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -511.285474773964 -511.329418983555 -0.043944209591 -511.455451968698 -0.126032985142 -511.457802705853 -0.002350737155 -511.461627696298 -0.003824990445 -511.461766984619 -0.000139288321 -511.461779927259 -0.000012942639 -511.461781692825 -0.000001765567 -511.461781739733 -0.000000046908 -511.461781759579 -0.000000019846 -511.461781760384 -0.000000000804 -511.461781760391 -0.000000000008 -511.461781760406 -0.000000000015 -511.461781760 13 5.010579170110e+02 -2.443869228822e+03 8.038438352307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.37594268e+00 -2.96181364e-01 -1.24710314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027088536 -0.003148958 -0.004412703 0.001129533 0.066409931 0.003762420 -0.015228714 -0.025330749 0.007393832 -0.015867594 -0.029155743 0.006256338 0.010483783 -0.025326010 -0.011014750 0.016455659 0.003649688 0.003604784 0.019670587 0.004170926 -0.001330889 -0.001885732 0.009126601 -0.000073773 0.001119468 -0.007611949 0.002066176 -0.007942848 0.011103103 -0.002053970 -0.003898806 -0.014668022 0.000310210 0.011918282 0.002122988 0.001827820 0.004210721 -0.002687245 0.007271598 -0.010807159 0.003578473 -0.008422310 -0.000735245 0.013638779 0.003736746 0.003697154 0.006537065 -0.010924832 0.005388872 0.003044477 -0.000173915 0.003881964 -0.004427706 0.000631338 -0.004573291 0.003258970 -0.000810742 -0.003712000 -0.004105946 -0.000552133 0.013783901 -0.010178673 0.002908756 0.066409931 0.013000877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.480134923194 -511.480155044539 -0.000020121345 -511.480153275728 0.000001768811 -511.480155559374 -0.000002283646 -511.480155574606 -0.000000015232 -511.480155585099 -0.000000010493 -511.480155585302 -0.000000000202 -511.480155585373 -0.000000000072 -511.480155585391 -0.000000000018 -511.480155585 9 5.001766217400e+02 -2.416243886413e+03 7.905519622830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 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 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 -18.785002 -18.774619 -9.968471 -9.967447 -9.965316 -9.962997 -9.932145 -9.926635 -9.925734 -9.925038 -9.920837 -0.974134 -0.939018 -0.805526 -0.755182 -0.695549 -0.692830 -0.679490 -0.608031 -0.569852 -0.551570 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0.00424 0.01787 -0.08957 0.05950 -0.17745 0.18204 0.00966 0.04330 0.08313 -0.01170 0.05275 -0.27830 0.00461 -0.02735 0.05680 -0.07587 0.09644 0.25159 0.00983 0.01723 0.29431 -0.28230 -0.93248 -1.18798 -0.61775 1.19285 0.08877 0.25544 -0.15687 -0.08437 -0.06112 -0.05277 0.11508 0.00504 -0.11575 -0.05770 0.15859 0.27490 -0.04835 0.34296 -0.12199 0.08753 0.00962 -0.05013 -0.02933 -0.03550 -0.01913 -0.00049 0.00832 -0.04091 0.01814 -0.00202 -0.00263 -0.04975 0.00201 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21412 0.78334 0.94856 1.36781 1.34333 0.19166 0.54420 0.54080 0.00859 0.02731 0.02226 1.13275 0.85892 0.97752 0.97197 1.20512 0.97684 1.11908 0.41377 0.31089 0.33877 1.13237 0.85949 0.94570 0.91831 1.08199 1.09301 1.25575 0.34023 0.35834 0.46568 1.17440 0.81393 0.75886 0.61101 0.90313 0.74865 0.92274 0.07348 0.10963 0.13568 1.17445 0.81398 0.76860 0.51633 0.90361 0.77225 0.87912 0.02427 0.08910 0.10260 1.17437 0.81400 0.75926 0.38810 0.89405 0.89629 0.81033 -0.15478 -0.17412 0.10185 1.17441 0.81421 0.74806 0.62970 0.91345 0.77261 0.90288 0.14909 0.08737 0.18250 1.17438 0.81403 0.75269 0.56630 0.91165 0.91187 0.78979 0.06365 0.17211 0.20617 1.17439 0.81405 0.75312 0.55125 0.90823 0.89670 0.80647 0.09996 0.15138 0.23776 1.17439 0.81408 0.75548 0.52239 0.91294 0.89348 0.80802 -0.01372 0.10461 0.21386 1.17439 0.81409 0.75529 0.52372 0.91266 0.90059 0.80159 0.00399 0.13163 0.16597 1.17455 0.81401 0.75035 0.65905 0.75513 0.92191 0.84170 -0.00285 0.08306 0.21399 0.51490 0.26053 0.51462 0.22978 0.51331 0.27707 0.51250 0.27811 0.51073 0.22139 0.51422 0.24550 0.51220 0.23691 0.51236 0.23588 0.48859 0.15717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O C C C C C C C C C H H H H H H H H H 0.008008 -0.305613 -0.450867 -0.251525 -0.044323 0.490652 -0.374282 -0.362644 -0.393310 -0.185517 -0.183909 -0.210897 0.224570 0.255600 0.209617 0.209386 0.267887 0.240281 0.250890 0.251759 0.354238 0.00000 1.40873607e+00 -3.78954443e-01 -5.58343465e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5806 -0.9632 -0.1419 3.7107 -68.7647 -79.8317 -80.1361 -3.6265 -3.2429 -7.8021 7.4794 -3.5875 -3.8919 -3.6265 -3.2429 -7.8021 262.2466 6.9792 19.1143 26.3358 -13.9278 -14.8483 47.5997 2.4230 3.9353 1.2320 -3767.7448 -445.4314 -285.1096 -185.5540 -150.8307 -83.6530 -15.6439 -36.6716 2.2686 -779.8955 -760.9991 -116.2954 -6.5897 -29.3045 -34.0292 0 -511.4801556 5.31E-9 4.074E-5 5.5607771,-2.6672381,-2.893539,-2.6961938,-2.4109918,-5.8006906 C01 [X(C9H9Br1O2)] 1.4087361 -0.3789544 -0.0558343 @ 0.000030371 0.000000615 0.000002801 -0.000058357 -0.000042476 0.000040749 -0.000009694 0.000027356 -0.000035149 0.000159108 0.000082542 0.000097219 -0.000032053 -0.000024204 -0.000148761 -0.000008074 0.000001127 -0.000022126 -0.000017326 -0.000016598 0.000046783 -0.000036982 0.000017995 -0.000018934 0.000020367 0.000016875 -0.000002736 0.000065245 -0.000009245 0.000020142 0.000011308 0.000021316 0.000006788 -0.000105780 -0.000027529 -0.000009484 -0.000030684 -0.000029169 -0.000012976 -0.000021656 0.000001801 0.000012953 0.000013708 0.000016702 0.000004946 0.000008355 0.000006803 -0.000012830 0.000001187 -0.000004539 -0.000009148 -0.000009209 -0.000010267 0.000005237 -0.000006899 0.000003707 -0.000006665 0.000005603 -0.000010789 0.000013374 0.000021462 -0.000022022 0.000027817 219.99909999999988 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000135681 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3199.inp" -scrdir="/scratch/" chk=000135681-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000043 0.020062 0.007612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.0351393919 139 319 139 43 43 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 21 21 21 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 0 219.99909999999988 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.111891 0.000000 8.691963 3.756829 0.000000 6.277318 1.521691 3.344544 0.000000 7.191187 1.507824 2.386422 1.504486 0.000000 4.784875 2.568408 4.411748 1.492696 2.625924 0.000000 8.585338 2.547560 1.472669 2.632181 1.512933 3.963608 0.000000 4.246818 2.951550 5.244523 2.534877 3.203936 1.417689 4.704021 0.000000 4.245156 3.849208 5.048704 2.517646 3.762348 1.417133 4.888240 2.443590 0.000000 2.927039 4.352839 6.429750 3.830756 4.555940 2.458985 6.042677 1.411206 2.827982 0.000000 2.924945 5.011782 6.269052 3.821332 4.967952 2.461215 6.188508 2.831322 1.412341 2.461070 0.000000 1.965746 5.193121 6.853210 4.311608 5.268711 2.819130 6.658780 2.431097 2.429177 1.410809 1.409715 0.000000 6.827347 2.198002 3.431219 1.099028 2.221338 2.207594 2.796996 3.463082 2.724625 4.647745 4.125580 4.891151 0.000000 6.892162 2.201641 2.708851 2.236188 1.098307 2.826801 2.220877 3.005933 4.000146 4.237118 4.996522 5.072295 3.143835 0.000000 8.957157 2.686403 2.144863 2.737810 2.156702 4.204685 1.109602 5.125339 5.003756 6.481249 6.385950 6.999376 2.493937 3.117490 0.000000 9.315056 2.942196 2.143772 3.478326 2.154294 4.768526 1.110506 5.279478 5.832829 6.635106 7.086671 7.411003 3.764445 2.569006 1.802792 0.000000 5.104228 2.567279 5.231119 2.742264 3.002623 2.173097 4.495338 1.095388 3.433023 2.177396 3.926226 3.427617 3.776438 2.695908 4.991848 4.855528 0.000000 5.093721 4.191853 4.870405 2.728947 3.994756 2.182623 4.835452 3.440214 1.096443 3.924405 2.168945 3.420792 2.502931 4.428073 4.778613 5.876966 4.341873 0.000000 3.027106 4.987090 7.202793 4.713827 5.260226 3.451522 6.765962 2.181052 3.921596 1.093679 3.449764 2.179823 5.603222 4.804617 7.275606 7.231490 2.516450 5.017995 0.000000 3.026652 5.980382 6.943257 4.698396 5.879845 3.453059 6.991643 3.924859 2.182065 3.450852 1.093548 2.180300 4.825028 5.953223 7.122159 7.949517 5.019699 2.502175 4.351217 0.000000 9.665317 4.533582 0.989460 4.263273 3.246610 5.390785 2.030387 6.212337 6.007796 7.407529 7.234636 7.838151 4.255282 3.549508 2.521218 2.338435 6.141594 5.762268 8.158564 7.874760 0.000000 C9H9BrO2 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 0 219.99909999999988 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21BrOOCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s6;s6;s8;s9;s1s10s11;s4;s5;s7;s7;s8;s9;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2943686 0.2115110 0.2054741 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= 20164 LenC2= 3782 LenP2D= 13209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.97D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 136 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -511.322086321060 -511.354410750214 -0.032324429154 -511.471342534206 -0.116931783992 -511.474777496611 -0.003434962405 -511.479478756522 -0.004701259911 -511.480135622980 -0.000656866458 -511.480152016921 -0.000016393941 -511.480154395370 -0.000002378449 -511.480154698924 -0.000000303554 -511.480154733230 -0.000000034306 -511.480154734641 -0.000000001411 -511.480154735031 -0.000000000389 -511.480154735047 -0.000000000017 -511.480154735044 0.000000000003 -511.480154735 14 5.001766107678e+02 -2.416243854685e+03 7.905519497908e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 939524096 MDV= 892104331 LenX= 892104331 LenY= 892084569 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719694. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.25D-15 1.52D-09 XBig12= 3.18D+02 1.19D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-15 1.52D-09 XBig12= 6.50D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 6.25D-15 1.52D-09 XBig12= 6.99D-01 2.03D-01. 63 vectors produced by pass 3 Test12= 6.25D-15 1.52D-09 XBig12= 8.71D-04 5.91D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.52D-09 XBig12= 1.68D-07 6.72D-05. 4 vectors produced by pass 5 Test12= 6.25D-15 1.52D-09 XBig12= 1.46D-11 5.34D-07. 1 vectors produced by pass 6 Test12= 6.25D-15 1.52D-09 XBig12= 2.84D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.382 4.795 94.818 5.748 -13.356 70.927 303.136 17.566 192.437 18.384 -34.930 122.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.500S Sun Jul 9 20:46:43 2017 -18.78500 -18.77462 -9.96847 -9.96745 -9.96532 -9.96300 -9.93215 -9.92664 -9.92574 -9.92504 -9.92084 -0.97413 -0.93902 -0.80553 -0.75518 -0.69555 -0.69283 -0.67949 -0.60803 -0.56985 -0.55157 -0.53156 -0.48351 -0.47187 -0.44458 -0.43108 -0.41631 -0.41184 -0.39239 -0.38757 -0.36087 -0.35517 -0.34319 -0.32451 -0.31943 -0.30584 -0.29612 -0.26758 -0.25592 -0.24397 -0.23386 -0.23060 -0.21568 -0.06002 -0.05471 -0.04810 -0.00196 0.03423 0.04386 0.05522 0.05793 0.06442 0.09114 0.09210 0.10246 0.10877 0.11508 0.12142 0.14689 0.15541 0.16268 0.17037 0.17879 0.19395 0.20835 0.22486 0.23843 0.26934 0.27456 0.28400 0.29093 0.29586 0.30531 0.32675 0.33455 0.33781 0.34162 0.34698 0.35948 0.37051 0.38170 0.38361 0.39031 0.40184 0.40825 0.41153 0.42321 0.42788 0.43632 0.44162 0.45996 0.49315 0.50088 0.53186 0.55508 0.56118 0.60517 0.62954 0.64021 0.66180 0.67334 0.70186 0.73602 0.74572 0.76212 0.79768 0.83990 0.85987 0.90583 0.91064 0.93509 0.93973 0.94396 0.98157 1.00968 1.03663 1.05041 1.07497 1.12593 1.15398 1.20329 1.26359 1.32576 1.35659 1.43668 1.61151 1.64363 7.43902 22.27167 22.44054 22.50214 22.55360 22.58200 22.61165 22.65755 22.68518 22.76202 41.45414 41.48919 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 Br O O C C C C C C C C C H H H H H H H H H 0.008009 -0.305620 -0.450855 -0.251516 -0.044270 0.490630 -0.374331 -0.362654 -0.393310 -0.185501 -0.183909 -0.210909 0.224567 0.255586 0.209626 0.209392 0.267897 0.240278 0.250889 0.251766 0.354235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C 0.008009 -0.305620 -0.096620 -0.026949 0.211316 0.490630 0.044687 -0.094757 -0.153032 0.065388 0.067857 -0.210909 0.00000 1.39195587e+00 -4.27224735e-01 -1.05180686e-01 1.91382478e+02 4.79511318e+00 9.48183629e+01 5.74838497e+00 -1.33556695e+01 7.09266931e+01 -9.9822 -2.7243 -0.0005 -0.0001 0.0005 2.3807 28.7559 44.7930 73.9128 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 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