Gaussian 09 GINC-KIMIK2027 CBGUSER 000245787 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.0158999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000245787.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 11 12 15 23 15 6 12 18 7 8 9 16 10 17 11 19 11 20 13 14 21 15 22 1.9078 1.2152 1.3723 0.998 1.2089 1.4323 1.4093 1.0232 1.4124 1.4058 1.3942 1.088 1.3956 1.097 1.3981 1.092 1.3969 1.0927 1.5002 1.3351 1.0952 1.4835 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 5 12 12 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 18 18 7 8 8 9 16 16 10 17 17 11 19 19 11 20 20 9 10 10 5 13 13 14 21 21 15 22 22 4 14 14 112.6195 125.7368 115.3853 118.8779 117.0772 122.6032 120.3195 119.696 120.9425 119.3615 119.6087 120.6275 119.7638 119.4693 119.8304 120.7003 119.6707 119.5663 120.763 119.2899 119.4743 121.2358 122.9878 123.5275 113.4847 119.9605 118.2311 121.8084 120.7525 123.1811 116.0664 120.5124 109.4782 130.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 19 19 8 8 20 20 2 2 5 5 12 12 21 21 13 13 22 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 4 14 7 8 7 8 2 13 2 13 9 16 9 16 10 17 10 17 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 3 4 3 4 -0.0095 -179.9895 -179.9728 0.0295 0.0176 -179.9802 0.0172 179.9678 -179.9728 -0.0223 -179.9969 0.0036 0.0008 -179.9986 179.9965 -0.0041 -0.0012 179.9983 0.0001 -179.9995 179.9995 -0.0001 0.0005 -179.9992 -179.9989 0.0014 179.9996 -0.0008 -0.0008 179.9989 -179.9999 0.0004 -0.0002 -179.9999 -0.0071 179.9949 -179.9574 0.0447 -179.9994 0.0024 -0.0015 -179.9997 -179.9233 0.0992 0.075 -179.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5565 NPrTT= 28527 LenC2= 4859 LenP2D= 16348. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.46D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00763 0.00984 0.01184 0.01265 0.01417 0.01440 0.01569 0.01762 0.01842 0.01984 0.01986 0.02044 0.02058 0.02078 0.02112 0.02121 0.02131 0.02138 0.02143 0.02947 0.13602 0.15435 0.16000 0.16000 0.16000 0.16001 0.16008 0.16318 0.18234 0.21132 0.21929 0.22122 0.22585 0.22879 0.23292 0.24248 0.24944 0.25000 0.25340 0.25716 0.31218 0.33564 0.33797 0.34163 0.34332 0.34533 0.34748 0.34959 0.36555 0.40460 0.41377 0.42311 0.43848 0.44333 0.45351 0.46290 0.47096 0.47648 0.48205 0.54976 0.58741 0.81204 0.98686 RFO step: Lambda=-1.01709350D-06. 1 2 3 0.00180175 0.00000774 0.00000000 0.00000529 0.00000359 0.00000359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.70798 2.39886 2.64872 1.88148 2.37383 2.68299 2.64676 1.93387 2.68701 2.68676 2.66076 2.07354 2.66623 2.06194 2.66679 2.06603 2.66320 2.06646 2.82222 2.57235 2.07762 2.79837 2.06854 1.90831 2.24148 2.01534 2.02637 2.05020 2.14678 2.08621 2.10719 2.09858 2.07742 2.08876 2.08665 2.10777 2.07735 2.09892 2.10691 2.09425 2.08689 2.10205 2.08307 2.08750 2.11261 2.16421 2.14693 1.97204 2.11363 2.09549 2.07406 2.10663 2.10657 2.06999 2.13703 1.93245 2.21370 -0.00132 -3.14021 -3.14154 0.00006 -0.00002 3.14159 0.00069 3.14098 -3.14083 -0.00055 -3.14158 0.00002 0.00000 -3.14159 3.14158 0.00001 0.00000 -3.14157 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14157 -0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00067 3.14084 -3.14098 0.00054 3.14152 -0.00004 0.00000 -3.14155 3.14001 0.00127 -0.00162 -3.14036 -0.00007 -0.00003 -0.00036 0.00000 -0.00017 0.00017 -0.00013 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00009 0.00002 -0.00001 0.00003 0.00013 0.00002 0.00005 0.00002 0.00000 0.00013 -0.00003 0.00015 -0.00006 -0.00006 0.00011 -0.00005 -0.00003 0.00007 -0.00006 0.00004 0.00002 -0.00003 -0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00009 -0.00006 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00008 -0.00008 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00057 0.00006 -0.00138 0.00001 -0.00034 0.00061 -0.00049 0.00008 -0.00017 -0.00006 0.00004 -0.00022 -0.00032 0.00010 -0.00022 -0.00001 0.00015 -0.00004 -0.00032 -0.00002 0.00000 -0.00026 -0.00005 0.00060 -0.00034 -0.00051 0.00084 -0.00022 -0.00011 0.00032 -0.00039 0.00013 0.00026 -0.00010 -0.00054 0.00065 0.00025 -0.00009 -0.00016 0.00002 0.00010 -0.00012 0.00007 0.00003 -0.00011 -0.00034 -0.00026 0.00061 0.00026 -0.00014 -0.00012 -0.00003 -0.00030 0.00032 -0.00051 0.00064 -0.00010 0.00551 -0.00576 -0.00020 -0.00023 0.00011 0.00008 -0.00243 0.00234 -0.00274 0.00203 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00007 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00235 0.00257 -0.00236 -0.00214 0.00032 0.00016 0.00011 -0.00005 0.00591 -0.00597 0.00607 -0.00582 -0.00058 0.00006 -0.00144 0.00002 -0.00036 0.00062 -0.00051 0.00009 -0.00019 -0.00007 0.00004 -0.00023 -0.00033 0.00010 -0.00024 -0.00002 0.00014 -0.00005 -0.00035 -0.00003 -0.00001 -0.00031 -0.00005 0.00057 -0.00036 -0.00051 0.00087 -0.00021 -0.00012 0.00033 -0.00040 0.00012 0.00028 -0.00010 -0.00057 0.00067 0.00026 -0.00009 -0.00017 0.00002 0.00011 -0.00013 0.00008 0.00003 -0.00011 -0.00037 -0.00029 0.00065 0.00026 -0.00013 -0.00013 -0.00004 -0.00030 0.00035 -0.00056 0.00064 -0.00011 0.00548 -0.00573 -0.00020 -0.00023 0.00011 0.00008 -0.00241 0.00233 -0.00272 0.00202 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00007 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00234 0.00256 -0.00234 -0.00213 0.00032 0.00016 0.00011 -0.00005 0.00588 -0.00594 0.00604 -0.00579 3.70740 2.39892 2.64728 1.88149 2.37348 2.68361 2.64625 1.93396 2.68682 2.68669 2.66080 2.07330 2.66589 2.06204 2.66655 2.06601 2.66334 2.06641 2.82187 2.57233 2.07762 2.79806 2.06849 1.90889 2.24112 2.01483 2.02723 2.04998 2.14667 2.08654 2.10678 2.09870 2.07770 2.08866 2.08608 2.10844 2.07762 2.09883 2.10673 2.09427 2.08699 2.10192 2.08314 2.08754 2.11250 2.16385 2.14665 1.97269 2.11389 2.09536 2.07394 2.10659 2.10626 2.07033 2.13646 1.93309 2.21359 0.00416 3.13724 3.14144 -0.00017 0.00009 -3.14152 -0.00172 -3.13988 3.13963 0.00147 3.14158 -0.00002 0.00000 3.14159 -3.14159 -0.00003 -0.00001 3.14155 0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14155 0.00003 3.14159 -0.00001 0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 0.00166 -3.13979 3.13986 -0.00159 -3.14135 0.00012 0.00011 3.14158 -3.13729 -0.00468 0.00442 3.13703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000061 0.009921 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.337873e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 11 12 15 23 15 6 12 18 7 8 9 16 10 17 11 19 11 20 13 14 21 15 22 1.9622 1.2694 1.4016 0.9956 1.2562 1.4198 1.4006 1.0234 1.4219 1.4218 1.408 1.0973 1.4109 1.0911 1.4112 1.0933 1.4093 1.0935 1.4935 1.3612 1.0994 1.4808 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 5 12 12 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 18 18 7 8 8 9 16 16 10 17 17 11 19 19 11 20 20 9 10 10 5 13 13 14 21 21 15 22 22 4 14 14 109.3383 128.4274 115.4703 116.1023 117.4676 123.0016 119.5308 120.7329 120.2397 119.0274 119.6773 119.5564 120.7664 119.0236 120.2595 120.7168 119.9916 119.5697 120.4387 119.3509 119.6052 121.0439 124.0004 123.0102 112.9894 121.102 120.063 118.835 120.7011 120.6974 118.6015 122.4426 110.7214 126.8359 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 23 23 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 19 19 8 8 20 20 2 2 5 5 12 12 21 21 13 13 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 4 14 7 8 7 8 2 13 2 13 9 16 9 16 10 17 10 17 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 3 4 3 -0.0755 180.0791 180.0028 0.0034 -0.0009 -180.0003 0.0398 -180.035 180.0435 -0.0312 180.0006 0.0009 0.0 180.0003 -180.0007 0.0007 -0.0001 180.0013 0.0001 180.0 -180.0002 -0.0003 0.0 180.0004 -180.0014 -0.001 179.9997 -0.0002 -0.0002 -180.0001 180.0003 0.0002 -0.0002 -180.0003 -0.0387 -180.0432 180.0352 0.0307 -180.0043 -0.0022 0.0002 180.0023 -180.0905 0.0725 -0.0926 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0158999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.964883 0.000000 11.829579 4.981256 0.000000 11.354863 5.166297 2.242630 0.000000 6.120453 2.308144 5.987401 5.237929 0.000000 4.689519 2.910963 7.294727 6.665877 1.432254 0.000000 4.169572 4.304335 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2.330594 0.000000 6.199822 2.358301 6.037064 5.173191 0.000000 4.781535 2.993484 7.364996 6.592896 1.419777 0.000000 4.241721 4.393899 8.447852 7.367812 2.428971 1.421904 0.000000 4.252511 2.904020 7.838916 7.453680 2.497222 1.421773 2.456854 0.000000 2.925093 5.391359 9.766774 8.766856 3.730991 2.459789 1.408014 2.842356 0.000000 2.927205 4.261476 9.244853 8.838321 3.769982 2.449180 2.821199 1.410906 2.455376 0.000000 1.962180 5.323042 10.108541 9.410353 4.237817 2.819356 2.429415 2.442270 1.411203 1.409304 0.000000 7.192498 1.269421 4.853666 4.425831 1.400605 2.539550 3.774102 3.066147 4.988750 4.473222 5.255562 0.000000 8.557669 2.430529 3.646329 2.933581 2.413709 3.794910 4.804273 4.531105 6.140711 5.927028 6.600047 1.493453 0.000000 9.678353 2.889948 2.371975 2.449760 3.681596 4.993510 6.105196 5.510180 7.404645 6.920800 7.741880 2.486690 1.361231 0.000000 11.017569 4.369920 1.401642 1.256179 4.880747 6.264818 7.241206 6.917018 8.598303 8.326320 9.063718 3.854586 2.470657 1.480835 0.000000 5.089534 4.911875 8.386595 7.031386 2.647796 2.190276 1.097268 3.454204 2.164677 3.918440 3.420865 4.045943 4.773005 6.128011 7.091836 0.000000 5.107855 2.183504 7.251644 7.178706 2.743959 2.177729 3.443860 1.091133 3.933457 2.180881 3.435908 2.773800 4.259787 5.016960 6.480970 4.354586 0.000000 6.669090 3.231658 6.079322 4.833762 1.023362 2.076703 2.538284 3.379042 3.943651 4.525831 4.739103 2.066450 2.476458 3.836856 4.794608 2.307360 3.749379 0.000000 3.030972 6.427355 10.619052 9.453662 4.602733 3.450551 2.174679 3.935649 1.093294 3.447006 2.182420 5.929103 6.973461 8.279766 9.395905 2.491415 5.026750 4.631840 0.000000 3.030344 4.692113 9.759773 9.574232 4.661238 3.438968 3.914722 2.170068 3.445630 1.093524 2.177943 5.151997 6.641005 7.504988 8.954848 5.011956 2.508734 5.496991 4.350278 0.000000 8.783224 3.398365 4.028523 2.619592 2.613165 4.023957 4.748876 5.028783 6.147270 6.363595 6.826269 2.254822 1.099431 2.122561 2.665635 4.466925 4.968364 2.219334 6.849276 7.193882 0.000000 9.710987 2.599422 2.525146 3.387213 4.080490 5.229219 6.485336 5.463630 7.688063 6.846905 7.829589 2.712585 2.138338 1.094624 2.223292 6.678522 4.778562 4.472496 8.641302 7.284213 3.103298 0.000000 12.912180 6.026355 0.995635 2.408249 6.827739 8.192402 9.205547 8.746242 10.554248 10.156093 10.969141 5.720240 4.414337 3.238777 1.969805 9.058093 8.200547 6.763749 11.363805 10.705278 4.611342 3.511284 0.000000 2.5773217 0.1062575 0.1020502 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5565 NPrTT= 28527 LenC2= 4847 LenP2D= 16276. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.07D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -678.523931608726 -678.400247157233 0.123684451493 -678.724870294280 -0.324623137047 -678.784217300961 -0.059347006682 -678.829458301278 -0.045241000317 -678.832590325039 -0.003132023761 -678.832768225894 -0.000177900855 -678.832786553078 -0.000018327184 -678.832790475147 -0.000003922069 -678.832790992097 -0.000000516951 -678.832791038448 -0.000000046350 -678.832791055787 -0.000000017340 -678.832791057073 -0.000000001286 -678.832791057235 -0.000000000162 -678.832791057247 -0.000000000012 -678.832791057253 -0.000000000006 -678.832791057 16 6.675123616347e+02 -3.254538548150e+03 1.071339325596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.03365042e-01 -9.06678025e-01 8.30580457e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020347096 0.003152184 0.000004496 -0.006521884 0.073832274 -0.000027291 0.017733886 0.028287131 0.000066051 0.008436581 -0.072936219 -0.000091956 -0.005461784 0.003023961 -0.000020136 0.019867060 -0.009761855 -0.000007024 0.003062764 0.000672847 -0.000002400 0.007658380 0.014980997 -0.000012708 -0.006039480 -0.010379233 0.000007803 -0.004131008 0.007605017 -0.000002315 0.001773174 0.000674979 -0.000000247 0.007773774 -0.071654941 0.000089080 -0.027602431 -0.011323880 -0.000052275 0.023317828 0.013029697 0.000022126 -0.015058705 0.048735730 0.000026606 0.002609119 -0.005101393 0.000001463 -0.002393962 -0.005269350 0.000004761 0.002258327 0.001406658 -0.000004202 -0.001276767 -0.000502095 0.000000379 -0.000693417 0.000349092 0.000000017 0.003985754 -0.001791295 0.000000372 -0.003607645 -0.005005576 0.000003750 -0.005342467 -0.002024728 -0.000006350 0.073832274 0.018270881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.844995208633 -678.845013979982 -0.000018771350 -678.845004531019 0.000009448963 -678.845015844514 -0.000011313494 -678.845016195431 -0.000000350917 -678.845016225315 -0.000000029884 -678.845016229272 -0.000000003958 -678.845016230130 -0.000000000857 -678.845016230205 -0.000000000075 -678.845016230218 -0.000000000014 -678.845016230 10 6.668333356172e+02 -3.236114292476e+03 1.062486668332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825026 -18.780191 -18.759945 -14.072187 -10.054237 -10.032274 -9.979962 -9.972691 -9.953542 -9.948529 -9.937787 -9.936886 -9.932387 -9.925093 -1.029156 -0.973901 -0.949177 -0.890338 -0.809643 -0.764033 -0.751922 -0.705710 -0.694777 -0.647009 -0.601269 -0.585005 -0.547589 -0.531926 -0.505680 -0.497038 -0.447681 -0.439528 -0.429339 -0.424946 -0.415491 -0.410332 -0.405806 -0.401409 -0.390655 -0.365650 -0.360180 -0.348092 -0.343225 -0.334526 -0.314021 -0.291087 -0.271381 -0.262818 -0.261404 -0.252436 -0.250385 -0.229778 -0.212994 -0.134161 -0.063066 -0.059406 -0.053136 -0.021659 0.024617 0.025796 0.029165 0.040932 0.048993 0.054783 0.083808 0.083986 0.102651 0.114114 0.129096 0.139332 0.145949 0.156406 0.157910 0.175374 0.187010 0.202009 0.209698 0.217958 0.239525 0.255509 0.257392 0.269625 0.285102 0.285160 0.290084 0.293917 0.313524 0.315437 0.326663 0.335838 0.339678 0.342084 0.345088 0.351645 0.363294 0.372946 0.382644 0.384194 0.390303 0.391813 0.399714 0.404615 0.415394 0.434173 0.440463 0.452500 0.458833 0.472750 0.482534 0.489790 0.522912 0.532465 0.551661 0.569139 0.577708 0.592712 0.596808 0.613657 0.630423 0.640295 0.709042 0.727491 0.732284 0.736085 0.753240 0.756130 0.763148 0.779372 0.818443 0.838866 0.862493 0.884773 0.901180 0.912533 0.937149 0.939031 0.961975 1.000604 1.006678 1.025680 1.058877 1.110413 1.165336 1.254408 1.275709 1.297138 1.340198 1.382690 1.443594 1.548198 1.683206 1.710387 7.473252 22.244372 22.302801 22.426140 22.504138 22.532485 22.546184 22.600903 22.669686 22.684054 22.748625 31.477260 41.438917 41.517427 41.540158 29.116112 29.117371 29.117303 22.044476 15.957797 15.957791 15.956964 15.957394 15.953941 15.954389 15.954639 15.955150 15.954752 15.954379 2.511137 2.431735 2.848192 2.123951 1.406486 1.344679 1.274661 1.610554 1.526233 1.741643 1.638420 1.561076 1.633386 1.652570 1.435414 1.219202 1.365389 1.732872 2.100685 1.504888 1.386144 1.471670 1.443852 1.305367 1.675104 2.091775 1.073708 2.127125 1.358105 1.368726 1.239271 2.291556 1.521018 1.285066 0.758398 1.149504 2.423394 2.402929 1.428328 1.819165 1.391843 1.729748 1.432192 2.141369 1.223211 1.947521 1.585607 0.339096 0.319806 0.350748 1.698915 1.377798 1.586814 1.643474 2.087852 1.704964 2.024760 1.234811 1.566571 1.385106 1.796199 1.142331 1.526955 1.581898 1.230421 1.698040 1.232775 1.189349 1.324780 1.274527 1.918640 1.570117 1.326866 2.074363 1.839971 1.524384 1.348666 1.418281 1.645484 1.424009 1.454420 1.960194 2.173181 2.356519 2.026029 1.458598 1.590318 1.873389 2.324656 1.446462 2.150213 2.179537 1.099074 1.455838 3.147784 2.017244 2.053631 2.081251 3.162178 2.109028 2.322245 3.335624 2.373033 2.361152 2.661945 1.883501 2.548747 2.499715 2.326362 2.361972 2.794895 2.628268 2.675467 2.769171 2.938963 2.754300 2.665093 2.890224 2.655756 2.792044 2.896912 2.965520 2.809942 2.730595 2.891832 2.958049 2.786873 2.735787 2.545287 2.715421 2.772416 2.703644 2.863078 3.611115 3.305561 4.851412 5.094286 5.129733 3.359133 57.405420 57.409460 57.404140 57.402296 57.385051 57.407081 57.390353 57.396138 57.394600 57.381940 80.072040 105.854827 105.842578 105.844292 6.668333356172D+02 PT742S 2018-01-31T22:37:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O N C C C C C C C C C C H H H H H H H H 0.025368 -0.221333 -0.420957 -0.212656 -0.495580 0.496594 -0.447627 -0.319290 -0.144658 -0.171262 -0.255675 0.246106 -0.310597 -0.216317 0.160127 0.237069 0.317029 0.308112 0.251684 0.252961 0.247633 0.289614 0.383656 0.00000 -10.03227 -9.97996 -9.97269 -9.95354 -9.94853 -9.93779 -9.93689 -9.93239 -9.92509 -1.02916 -0.97390 -0.94918 -0.89034 -0.80964 -0.76403 -0.75192 -0.70571 -0.69478 -0.64701 -0.60127 -0.58501 -0.54759 -0.53193 -0.50568 -0.49704 -0.44768 -0.43953 -0.42934 -0.42495 -0.41549 -0.41033 -0.40581 -0.40141 -0.39065 -0.36565 -0.36018 -0.34809 -0.34323 -0.33453 -0.31402 -0.29109 -0.27138 -0.26282 -0.26140 -0.25244 -0.25038 -0.22978 -0.21299 -0.13416 -0.06307 -0.05941 -0.05314 -0.02166 0.02462 0.02580 0.02916 0.04093 0.04899 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0.04737 0.05093 0.00069 -0.22212 -0.06312 -0.07980 0.02483 0.00129 0.03074 -0.00709 0.35847 -0.08532 0.14446 0.22093 -0.00766 0.00172 -0.06600 0.28073 0.12023 0.51441 0.30729 0.18868 -0.21419 0.53149 0.41053 -0.16343 0.49714 -0.20740 -0.19798 -0.46218 -0.04185 -0.00606 0.05962 -0.02363 0.02526 -0.03916 -0.00613 0.01867 -0.49419 -0.41291 -0.28689 -0.00198 -0.00523 -0.00448 -0.00584 0.00008 0.00167 0.00029 0.00007 0.00011 -0.00790 0.00100 -0.00166 -0.02777 0.01465 -0.00390 0.00042 -0.00002 -0.00008 0.00009 -0.00109 0.00056 0.00016 0.00011 0.00024 0.00118 0.00023 0.00007 0.00016 0.00014 0.00925 0.00032 0.00497 -0.00151 -0.00024 -0.00906 0.01058 0.00078 -0.01249 0.04115 -0.03740 -0.03720 0.04813 0.05012 -0.04558 -0.00835 0.03101 -0.03494 0.02677 0.02610 -0.00001 0.00464 0.00002 0.02184 0.05426 -0.05259 -0.00005 -0.07711 0.01846 0.00316 -0.00001 -0.00011 -0.00007 -0.00001 -0.00100 0.00001 0.02360 -0.00628 -0.00001 0.00005 0.00002 -0.00017 -0.00209 0.00106 -0.01746 0.02461 1.32907 0.02222 0.00026 0.01281 -0.00110 0.07021 -0.27071 -0.21997 0.36579 0.44451 -0.42721 -0.05466 0.23233 -0.28171 -0.50135 0.15886 -0.12022 -0.09909 0.00033 -0.06803 -0.00068 -0.42555 -0.11032 -0.02019 0.18498 -0.15217 -0.00077 -0.19990 -0.11846 0.00244 0.23326 0.00154 0.01479 0.50783 -0.00127 -0.23426 0.14904 0.08993 -0.52031 -0.00770 -0.00319 0.10710 0.20611 -0.00124 0.29437 0.08281 -0.00060 -0.00004 -0.37924 -0.01059 0.05480 0.12682 0.20279 -0.00041 0.01307 0.04486 0.16827 -0.25671 0.00232 0.00514 -0.00679 -0.64739 0.05658 -0.58733 -0.65059 0.02073 -0.00460 0.17627 -0.61742 -0.86737 -0.97651 0.07653 -0.42676 0.49575 -0.61694 -0.89196 0.40765 0.02546 -0.02213 -0.13745 -0.50304 -0.09746 0.06527 0.31176 -0.00676 -0.43549 0.24084 0.10267 -0.06582 0.18352 0.21663 0.30093 -0.04465 -0.01620 0.00279 0.05481 -0.00682 -0.04141 -0.00471 0.00195 -0.00124 0.04693 -0.00116 -0.00509 -0.00793 0.00090 0.00778 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21431 0.78490 0.93456 1.36763 1.35625 0.17839 0.53378 0.55622 0.00752 0.02849 0.02064 1.13252 0.85918 0.97415 0.86255 1.31828 1.03067 1.02645 0.45147 0.21573 0.38451 1.13238 0.85935 0.95631 0.89250 0.99725 1.18142 1.26045 0.21113 0.40875 0.51620 1.13255 0.85915 0.97821 0.85294 1.29597 1.05324 1.02109 0.45179 0.22192 0.37809 1.15916 0.83108 0.82531 0.75992 0.97412 0.98943 1.14971 0.13646 0.16624 0.48030 1.17438 0.81413 0.76598 0.30100 0.81037 0.95319 0.81078 -0.10745 -0.21887 0.20050 1.17434 0.81410 0.74895 0.55101 0.91489 0.91971 0.79096 0.11885 0.14443 0.25958 1.17436 0.81407 0.75467 0.55295 0.93008 0.93234 0.75880 0.05254 0.12931 0.23003 1.17439 0.81410 0.75675 0.51356 0.92137 0.92527 0.76758 -0.00404 0.06071 0.21930 1.17440 0.81405 0.75598 0.53572 0.91314 0.93908 0.76035 -0.06273 0.10885 0.22379 1.17452 0.81403 0.74779 0.66819 0.75937 0.94168 0.82410 -0.01514 0.05233 0.27138 1.17451 0.81414 0.79166 0.21523 0.88972 0.85272 0.75482 0.08365 0.02192 0.16267 1.17445 0.81398 0.76270 0.55454 0.91341 0.94911 0.72917 0.04173 0.12165 0.23801 1.17442 0.81407 0.76448 0.52504 0.89349 0.97124 0.73522 -0.00163 0.12468 0.20859 1.17465 0.81400 0.80883 0.22929 0.87474 0.83707 0.72863 0.11839 0.06692 0.17582 0.51416 0.25497 0.50318 0.17971 0.49630 0.19120 0.51199 0.23506 0.51156 0.23572 0.50846 0.24515 0.50246 0.20568 0.47241 0.14375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O N C C C C C C C C C C H H H H H H H H 0.017297 -0.255492 -0.415737 -0.244954 -0.471716 0.495978 -0.436836 -0.329146 -0.148997 -0.162630 -0.238263 0.238969 -0.298759 -0.209612 0.171657 0.230874 0.317107 0.312503 0.252950 0.252717 0.246390 0.291861 0.383839 0.00000 4.45862243e-01 -9.86460468e-01 -1.64666467e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1333 -2.5073 -0.0004 2.7515 -95.9898 -94.6435 -99.5060 5.3278 -0.0042 -0.0009 0.7233 2.0696 -2.7929 5.3278 -0.0042 -0.0009 344.4554 -16.8200 -0.0202 8.7550 25.8154 -0.0403 70.7760 -1.3153 -0.0118 0.0192 -8089.5187 -561.4244 -109.1917 230.8934 -0.7165 68.5948 0.0516 -0.3881 0.0625 -1698.5368 -1573.9516 -124.9961 0.0259 -0.1551 9.4133 0 -678.8450162 7.788E-9 1.189E-4 0.5377663,1.5386747,-2.076441,3.9611239,-0.0031478,-0.0006678 C01 [X(C10H8Br1N1O3)] 0.4458622 -0.9864605 -0.0001647 @ 0.000072567 -0.000002107 0.000000078 -0.000028512 -0.000030083 -0.000063310 -0.000232815 -0.000391863 0.000093298 -0.000049824 0.000164163 0.000124417 0.000376506 0.000039473 -0.000034053 -0.000253809 0.000093226 -0.000002882 0.000071810 -0.000127134 0.000001225 -0.000092801 0.000067432 -0.000002770 0.000031724 0.000101893 0.000000502 0.000179796 0.000033544 -0.000000766 -0.000183097 -0.000098651 0.000000597 -0.000148723 -0.000014166 0.000143396 0.000021036 0.000028880 -0.000033448 -0.000082385 -0.000015212 0.000102143 0.000390257 0.000155366 -0.000324313 -0.000018062 0.000011876 -0.000000729 0.000045856 -0.000007693 0.000002932 -0.000083643 -0.000026905 -0.000008440 -0.000015779 -0.000026629 -0.000000036 -0.000007666 0.000018230 -0.000000025 -0.000012594 -0.000004142 -0.000001379 -0.000015596 -0.000033441 0.000000428 0.000035755 0.000063944 0.000003133 262.0158999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245787 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.0158999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22463.inp" -scrdir="/scratch/" chk=000245787-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 000245787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000118 0.002511 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.163609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.9492949764 167 387 167 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0158999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.154527 0.000000 12.038152 5.070646 0.000000 11.371842 5.197105 2.330594 0.000000 6.199822 2.358301 6.037063 5.173191 0.000000 4.781534 2.993484 7.364996 6.592896 1.419778 0.000000 4.241721 4.393899 8.447852 7.367812 2.428970 1.421904 0.000000 4.252510 2.904020 7.838916 7.453681 2.497222 1.421773 2.456854 0.000000 2.925093 5.391359 9.766774 8.766857 3.730991 2.459789 1.408014 2.842355 0.000000 2.927204 4.261475 9.244852 8.838321 3.769982 2.449179 2.821199 1.410906 2.455375 0.000000 1.962180 5.323042 10.108541 9.410353 4.237817 2.819356 2.429415 2.442269 1.411202 1.409304 0.000000 7.192498 1.269421 4.853666 4.425832 1.400605 2.539550 3.774102 3.066147 4.988750 4.473222 5.255562 0.000000 8.557668 2.430529 3.646329 2.933582 2.413709 3.794910 4.804273 4.531104 6.140711 5.927028 6.600046 1.493452 0.000000 9.678353 2.889948 2.371975 2.449760 3.681596 4.993510 6.105196 5.510180 7.404645 6.920800 7.741880 2.486690 1.361231 0.000000 11.017569 4.369921 1.401642 1.256179 4.880747 6.264818 7.241206 6.917018 8.598304 8.326320 9.063718 3.854586 2.470658 1.480836 0.000000 5.089534 4.911874 8.386594 7.031387 2.647796 2.190276 1.097268 3.454203 2.164677 3.918440 3.420864 4.045943 4.773005 6.128010 7.091836 0.000000 5.107854 2.183504 7.251644 7.178707 2.743960 2.177729 3.443860 1.091134 3.933457 2.180881 3.435907 2.773800 4.259787 5.016961 6.480970 4.354586 0.000000 6.669091 3.231658 6.079322 4.833763 1.023362 2.076704 2.538284 3.379042 3.943652 4.525832 4.739103 2.066451 2.476458 3.836856 4.794608 2.307360 3.749380 0.000000 3.030971 6.427355 10.619052 9.453663 4.602733 3.450550 2.174679 3.935648 1.093294 3.447006 2.182420 5.929103 6.973461 8.279766 9.395905 2.491415 5.026750 4.631840 0.000000 3.030344 4.692113 9.759772 9.574232 4.661237 3.438967 3.914721 2.170068 3.445629 1.093524 2.177942 5.151997 6.641004 7.504988 8.954848 5.011955 2.508733 5.496990 4.350278 0.000000 8.783224 3.398365 4.028523 2.619592 2.613165 4.023958 4.748876 5.028783 6.147271 6.363596 6.826269 2.254822 1.099432 2.122561 2.665635 4.466925 4.968365 2.219334 6.849277 7.193882 0.000000 9.710987 2.599423 2.525146 3.387213 4.080490 5.229220 6.485336 5.463630 7.688063 6.846905 7.829589 2.712585 2.138338 1.094625 2.223293 6.678522 4.778562 4.472497 8.641302 7.284213 3.103299 0.000000 12.912180 6.026355 0.995635 2.408248 6.827739 8.192403 9.205547 8.746242 10.554249 10.156093 10.969141 5.720241 4.414338 3.238777 1.969804 9.058093 8.200548 6.763748 11.363806 10.705278 4.611342 3.511284 0.000000 C10H8BrNO3 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 0 262.0158999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23BrO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5773221 0.1062575 0.1020502 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= 5565 NPrTT= 28527 LenC2= 4847 LenP2D= 16276. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.07D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -678.536549713202 -678.609085479026 -0.072535765824 -678.675811416593 -0.066725937567 -678.174749249541 0.501062167052 -678.809177849335 -0.634428599794 -678.841518284893 -0.032340435558 -678.844786470053 -0.003268185160 -678.844933352298 -0.000146882245 -678.844998776926 -0.000065424628 -678.845006249356 -0.000007472430 -678.845007704210 -0.000001454853 -678.845007728122 -0.000000023912 -678.845007735911 -0.000000007789 -678.845007736962 -0.000000001051 -678.845007737211 -0.000000000249 -678.845007737235 -0.000000000023 -678.845007737 16 6.668333614188e+02 -3.236114439017e+03 1.062486774885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777267. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 8.39D-15 1.39D-09 XBig12= 1.06D+03 2.50D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.39D-15 1.39D-09 XBig12= 1.49D+02 2.51D+00. 69 vectors produced by pass 2 Test12= 8.39D-15 1.39D-09 XBig12= 1.18D+00 2.36D-01. 69 vectors produced by pass 3 Test12= 8.39D-15 1.39D-09 XBig12= 1.80D-03 5.73D-03. 62 vectors produced by pass 4 Test12= 8.39D-15 1.39D-09 XBig12= 3.07D-07 6.59D-05. 13 vectors produced by pass 5 Test12= 8.39D-15 1.39D-09 XBig12= 3.01D-11 5.52D-07. 2 vectors produced by pass 6 Test12= 8.39D-15 1.39D-09 XBig12= 3.71D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.018 -9.442 128.248 -0.002 0.000 52.401 570.315 -41.987 305.252 0.008 0.030 74.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.300S 2018-01-31T22:42:02.000+01:00 -18.82503 -18.78019 -18.75994 -14.07219 -10.05424 -10.03227 -9.97996 -9.97269 -9.95354 -9.94853 -9.93779 -9.93689 -9.93239 -9.92509 -1.02916 -0.97390 -0.94918 -0.89034 -0.80964 -0.76403 -0.75192 -0.70571 -0.69478 -0.64701 -0.60127 -0.58500 -0.54759 -0.53193 -0.50568 -0.49704 -0.44768 -0.43953 -0.42934 -0.42495 -0.41549 -0.41033 -0.40580 -0.40141 -0.39065 -0.36565 -0.36018 -0.34809 -0.34322 -0.33453 -0.31402 -0.29109 -0.27138 -0.26282 -0.26140 -0.25243 -0.25038 -0.22978 -0.21299 -0.13416 -0.06307 -0.05940 -0.05314 -0.02166 0.02462 0.02580 0.02916 0.04093 0.04900 0.05479 0.08381 0.08399 0.10265 0.11412 0.12910 0.13933 0.14595 0.15641 0.15791 0.17538 0.18701 0.20202 0.20970 0.21796 0.23954 0.25551 0.25740 0.26964 0.28510 0.28517 0.29009 0.29392 0.31353 0.31544 0.32666 0.33584 0.33967 0.34209 0.34509 0.35165 0.36330 0.37295 0.38265 0.38419 0.39030 0.39181 0.39970 0.40461 0.41539 0.43417 0.44046 0.45249 0.45883 0.47275 0.48254 0.48979 0.52289 0.53247 0.55166 0.56914 0.57771 0.59271 0.59681 0.61366 0.63042 0.64029 0.70904 0.72749 0.73228 0.73608 0.75324 0.75613 0.76315 0.77938 0.81845 0.83887 0.86249 0.88477 0.90118 0.91253 0.93715 0.93903 0.96198 1.00061 1.00668 1.02568 1.05888 1.11042 1.16534 1.25441 1.27571 1.29714 1.34020 1.38269 1.44359 1.54820 1.68321 1.71039 7.47326 22.24437 22.30280 22.42614 22.50414 22.53249 22.54618 22.60090 22.66969 22.68406 22.74863 31.47726 41.43892 41.51743 41.54016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O N C C C C C C C C C C H H H H H H H H 0.017304 -0.255513 -0.415738 -0.244960 -0.471729 0.496017 -0.436820 -0.329192 -0.149003 -0.162614 -0.238278 0.239004 -0.298755 -0.209604 0.171660 0.230873 0.317103 0.312502 0.252952 0.252712 0.246385 0.291858 0.383837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O N C C C C C C C C C C 0.017304 -0.255513 -0.031901 -0.244960 -0.159227 0.496017 -0.205947 -0.012089 0.103948 0.090098 -0.238278 0.239004 -0.052371 0.082254 0.171660 0.00000 4.61857224e-01 9.79080502e-01 4.12518909e-04 3.44017533e+02 -9.44157233e+00 1.28247620e+02 -1.93927592e-03 -3.19889611e-04 5.24008849e+01 -6.7692 -0.0004 0.0006 0.0007 3.6219 4.1459 25.1410 45.1867 51.7517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1339 45.0346 51.7517 69.0673 115.7852 127.5376 159.3981 185.3111 205.8475 231.5615 282.7835 332.4681 336.5137 365.1794 409.2951 482.7897 510.8112 574.5656 578.2569 619.0479 630.0056 645.4805 652.3537 708.7006 730.3349 740.7693 817.3691 827.7816 850.2428 910.0012 921.8029 945.5147 968.9081 988.2606 989.5998 996.0007 1058.7155 1061.7731 1117.6113 1149.4688 1187.1979 1219.8134 1257.4913 1290.8187 1310.8951 1328.5765 1361.7510 1398.6036 1472.6621 1498.0192 1584.4730 1596.8070 1604.4645 1630.3144 1661.1866 3110.0219 3120.7581 3167.4721 3170.6215 3175.5364 3197.7491 3520.2417 3522.4451 10.0265 6.4807 9.0473 7.3124 5.7920 10.6519 3.8428 10.7750 3.4734 7.2447 10.9055 6.4613 4.6489 6.7502 2.9794 4.7184 2.6354 1.6251 6.0412 6.7522 6.6827 1.2049 1.9722 3.4559 8.4606 6.7463 1.3988 5.4981 1.4173 2.1765 5.5766 1.3632 4.2329 1.3243 4.8898 1.0888 2.2988 2.4214 1.3482 2.0520 1.1127 1.4528 2.2166 1.3102 1.5948 2.4869 4.5803 4.4999 2.3774 2.3103 8.6696 5.7680 3.9013 8.7077 6.1774 1.0921 1.0906 1.0912 1.0927 1.0949 1.0955 1.0641 1.0765 0.0037 0.0077 0.0143 0.0206 0.0457 0.1021 0.0575 0.2180 0.0867 0.2289 0.5138 0.4208 0.3102 0.5304 0.2941 0.6480 0.4052 0.3161 1.1902 1.5245 1.5628 0.2958 0.4945 1.0227 2.6588 2.1811 0.5506 2.2197 0.6037 1.0619 2.7919 0.7181 2.3413 0.7620 2.8214 0.6364 1.5181 1.6083 0.9922 1.5975 0.9240 1.2736 2.0652 1.2862 1.6147 2.5863 5.0043 5.1861 3.0378 3.0546 12.8239 8.6653 5.9173 13.6363 10.0437 6.2237 6.2579 6.4504 6.4721 6.5052 6.5999 7.7696 7.8696 0.0591 1.0261 0.1572 4.3819 6.1922 3.1263 0.0001 1.9523 0.1506 4.4386 0.0576 12.4036 0.0320 16.0539 0.0024 31.3678 55.5236 59.6001 39.0809 10.9763 15.1328 68.6218 64.7450 2.5022 37.3855 23.0641 39.6426 0.4736 62.8715 2.3925 5.9548 1.4152 10.7674 5.7617 63.0558 62.2750 350.8104 149.6733 15.8559 9.0356 0.6253 38.9648 3.8007 3.9970 32.5303 190.3920 112.4860 18.8707 81.3562 292.3482 98.0474 25.6594 66.1104 246.5178 70.4723 2.6104 11.6455 3.0497 2.5609 3.5032 9.7956 68.6749 16.4594 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.27 0.00 0.00 0.36 0.00 0.00 0.17 0.00 0.00 -0.27 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 0.47 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 -0.39 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.38 0.00 0.00 -0.26 0.00 0.00 0.05 0.00 0.00 0.36 0.00 0.00 -0.30 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.23 -0.01 0.13 0.00 0.03 -0.23 0.00 0.14 0.31 0.00 -0.22 0.19 0.00 0.02 -0.23 0.00 0.02 -0.18 0.00 0.08 -0.13 0.00 -0.05 -0.15 0.00 0.07 -0.05 0.00 -0.06 -0.07 0.00 0.00 -0.02 0.00 0.02 -0.23 0.00 -0.01 -0.17 0.00 0.07 -0.06 0.00 -0.02 0.15 0.00 0.14 -0.15 0.00 -0.10 -0.18 0.00 0.04 -0.23 0.00 0.12 -0.01 0.00 -0.12 -0.04 0.00 -0.08 -0.17 0.00 0.21 -0.07 0.00 0.06 0.46 0.00 0.00 0.00 0.07 0.00 0.00 0.36 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.33 0.00 0.00 -0.01 0.00 0.00 -0.32 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.42 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.43 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.52 0.00 0.00 0.31 0.00 0.00 0.14 0.00 0.00 -0.45 0.00 0.00 0.10 0.00 0.00 0.06 -0.13 0.10 0.00 0.24 0.04 0.00 -0.02 -0.11 0.00 0.40 0.03 0.00 -0.04 -0.08 0.00 -0.03 -0.19 0.00 -0.04 -0.19 0.00 -0.06 -0.18 0.00 -0.03 -0.17 0.00 -0.08 -0.16 0.00 -0.07 -0.15 0.00 0.09 0.06 0.00 0.05 0.22 0.00 0.08 0.25 0.00 0.16 0.08 0.00 -0.03 -0.20 0.00 -0.07 -0.20 0.00 -0.15 -0.05 0.00 -0.01 -0.15 0.00 -0.09 -0.16 0.00 -0.04 0.23 0.00 0.02 0.25 0.00 0.07 -0.28 0.00 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.40 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.27 0.00 0.00 -0.69 0.00 0.00 0.45 0.19 0.09 0.00 0.00 0.05 0.00 -0.35 -0.08 0.00 -0.14 0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.12 0.00 0.00 -0.12 0.00 0.07 -0.16 0.00 0.04 -0.15 0.00 0.08 -0.19 0.00 0.12 -0.17 0.00 -0.09 0.06 0.00 -0.18 0.16 0.00 -0.23 0.12 0.00 -0.23 0.04 0.00 0.02 -0.13 0.00 0.12 -0.11 0.00 -0.15 0.01 0.00 -0.02 -0.20 0.00 0.07 -0.18 0.00 -0.20 0.16 0.00 -0.31 0.13 0.00 -0.28 -0.21 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.70 0.00 0.00 -0.43 0.00 0.00 0.03 -0.06 0.07 0.00 -0.05 0.20 0.00 0.18 0.05 0.00 -0.20 -0.09 0.00 0.04 0.19 0.00 0.05 0.03 0.00 -0.08 -0.06 0.00 0.13 -0.02 0.00 -0.05 -0.22 0.00 0.13 -0.18 0.00 0.02 -0.25 0.00 0.04 0.18 0.00 0.12 -0.02 0.00 0.03 -0.18 0.00 0.01 -0.13 0.00 -0.20 -0.01 0.00 0.21 0.04 0.00 -0.02 0.21 0.00 -0.13 -0.28 0.00 0.25 -0.24 0.00 0.31 -0.04 0.00 -0.05 -0.17 0.00 0.09 0.23 0.00 -0.09 -0.03 0.00 0.55 0.02 0.00 -0.13 -0.05 0.00 -0.35 -0.07 0.00 0.09 -0.06 0.00 0.09 -0.03 0.00 0.13 0.00 0.00 0.03 0.01 0.00 0.11 0.10 0.00 0.00 0.11 0.00 0.01 0.13 0.00 0.19 0.07 0.00 0.08 0.18 0.00 -0.11 -0.05 0.00 -0.16 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