Gaussian 09 GINC-KIMIK2065 CBGUSER 000252570 EM64L-G09RevD.01 15-Feb-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 232.00979999999987 0 1 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16902.inp" -scrdir="/scratch/" chk=000252570.chk nprocshared=4 mem=3GB #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 000252570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 12 5 9 9 5 7 8 14 15 9 12 16 17 10 18 11 19 13 22 13 23 20 21 24 1.9641 1.4715 1.3726 1.2085 1.5003 1.4028 1.4028 1.105 1.105 1.5061 1.5175 1.1158 1.1158 1.3976 1.0891 1.3976 1.0891 1.3987 1.089 1.3987 1.089 1.1065 1.1064 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 5 7 2 2 2 4 4 14 9 9 9 12 12 16 4 4 10 4 4 11 2 2 3 7 7 13 8 8 13 1 1 1 6 6 20 10 10 11 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 9 7 8 8 4 14 15 14 15 15 12 16 17 16 17 17 10 18 18 11 19 19 3 6 6 13 22 22 13 23 23 6 20 21 20 21 21 11 24 24 116.7927 120.0449 120.0447 119.9104 104.0179 107.7421 107.7401 113.8992 113.8987 109.0834 110.6189 109.4445 109.3879 111.5427 111.5406 104.0998 119.9172 120.1275 119.9544 119.9172 120.1272 119.9546 122.1682 108.3515 129.4803 120.1356 119.8728 119.9915 120.1356 119.8726 119.9917 110.3005 107.3227 107.3088 112.0221 112.0312 107.618 119.9808 120.0095 120.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 16 16 17 17 9 9 9 16 16 16 17 17 17 4 4 18 18 4 4 19 19 7 7 22 22 8 8 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 4 14 15 3 6 2 14 15 2 14 15 10 18 10 18 11 19 11 19 2 3 2 3 2 3 1 20 21 1 20 21 1 20 21 13 22 13 22 13 23 13 23 11 24 11 24 10 24 10 24 179.9877 58.7697 -58.7959 0.0372 -179.9559 -89.9948 27.0169 152.9962 89.974 -153.0143 -27.035 -179.4092 0.9413 0.622 -179.0275 179.4092 -0.9415 -0.622 179.0273 -179.3804 0.6272 -56.09 123.9176 57.3703 -122.622 -179.8272 -60.3496 60.7069 58.105 177.5826 -61.3609 -57.8331 61.6444 -177.2991 -0.2186 179.9273 179.4315 -0.4226 0.2186 -179.9275 -179.4313 0.4226 -0.1855 179.964 179.6684 -0.1821 0.1855 -179.964 -179.6682 0.1823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4581 LenP2D= 15436. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.04D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00082 0.00166 0.00535 0.01549 0.02055 0.02082 0.02094 0.02096 0.02105 0.02113 0.02115 0.02136 0.02482 0.03841 0.04035 0.04676 0.05350 0.05781 0.06303 0.06788 0.09374 0.10865 0.12966 0.13717 0.14280 0.15995 0.15998 0.15999 0.16001 0.16009 0.16014 0.17082 0.19533 0.21890 0.21998 0.22104 0.22255 0.22817 0.23439 0.25217 0.26171 0.26610 0.28094 0.31179 0.31942 0.31970 0.32464 0.32981 0.33149 0.33184 0.33522 0.33653 0.34915 0.34925 0.34931 0.34949 0.35144 0.41658 0.41742 0.45266 0.45786 0.45872 0.48077 0.49546 0.89194 RFO step: Lambda=-6.92986231D-09. 1 2 3 0.00176830 0.00000366 0.00000000 0.00000185 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.83140 2.86004 2.62995 2.36990 2.84690 2.67842 2.68009 2.08647 2.08654 2.88281 2.89329 2.08773 2.08872 2.66985 2.07272 2.66819 2.07260 2.67227 2.07018 2.67379 2.07025 2.07607 2.07641 2.07063 2.01780 2.10358 2.10160 2.07800 1.87927 1.87308 1.87482 1.96561 1.97246 1.89387 1.93268 1.90062 1.89638 1.94184 1.93796 1.85194 2.10414 2.08655 2.09249 2.10376 2.08614 2.09328 2.16046 1.92572 2.19701 2.09435 2.09368 2.09515 2.09475 2.09380 2.09462 1.91666 1.84246 1.84098 1.96690 1.96780 1.92056 2.09136 2.09601 2.09581 -3.00445 1.15847 -0.87505 0.00346 -3.13601 -1.67058 0.39094 2.54491 1.47429 -2.74737 -0.59340 -3.14131 0.00226 -0.00296 3.14061 -3.13983 -0.00029 0.00500 -3.13865 -3.10074 0.04303 -0.96024 2.18353 1.04962 -2.08980 -3.13079 -1.08215 1.10504 1.03607 3.08471 -1.01128 -1.02245 1.02619 -3.06980 -0.00005 3.13985 3.13956 -0.00373 -0.00403 -3.14121 3.13962 0.00245 0.00106 3.13949 -3.13883 -0.00041 0.00096 -3.13746 3.13814 -0.00029 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00016 0.00013 0.00003 -0.00007 0.00001 -0.00001 -0.00001 -0.00004 -0.00013 0.00011 0.00003 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 0.00004 0.00001 -0.00005 -0.00020 -0.00003 -0.00003 0.00012 0.00011 0.00002 -0.00007 -0.00010 0.00020 -0.00024 0.00014 0.00008 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00012 0.00007 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00005 0.00011 0.00000 0.00000 0.00000 0.00084 0.00084 0.00084 -0.00064 -0.00089 0.00163 0.00153 0.00173 0.00140 0.00130 0.00150 -0.00027 -0.00031 -0.00004 -0.00008 0.00024 0.00039 0.00001 0.00017 -0.00363 -0.00389 -0.00404 -0.00430 -0.00389 -0.00415 0.00001 -0.00002 0.00010 0.00034 0.00032 0.00044 0.00030 0.00028 0.00040 0.00000 -0.00001 0.00004 0.00003 0.00006 -0.00002 -0.00009 -0.00017 0.00008 0.00004 0.00008 0.00005 -0.00010 -0.00007 -0.00003 0.00001 -0.00006 -0.00011 0.00002 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00012 0.00000 -0.00003 0.00003 0.00012 -0.00005 0.00009 -0.00010 -0.00005 0.00000 0.00006 -0.00008 0.00007 -0.00005 0.00009 -0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00009 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00224 0.00232 0.00231 -0.00005 -0.00010 -0.00023 -0.00027 -0.00039 -0.00016 -0.00021 -0.00032 0.00005 0.00007 -0.00001 0.00001 -0.00002 -0.00009 0.00004 -0.00003 -0.00134 -0.00139 -0.00143 -0.00147 -0.00153 -0.00158 -0.00031 -0.00030 -0.00038 -0.00021 -0.00020 -0.00028 -0.00012 -0.00011 -0.00019 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00002 0.00000 0.00009 -0.00004 -0.00004 -0.00003 -0.00003 0.00007 0.00007 -0.00002 -0.00003 0.00002 0.00004 0.00015 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00010 0.00007 0.00006 -0.00007 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00007 -0.00009 0.00006 0.00002 0.00006 0.00002 -0.00001 -0.00018 0.00027 -0.00029 0.00022 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00309 0.00316 0.00315 -0.00069 -0.00099 0.00140 0.00126 0.00134 0.00124 0.00109 0.00118 -0.00022 -0.00024 -0.00005 -0.00007 0.00022 0.00030 0.00006 0.00014 -0.00497 -0.00528 -0.00546 -0.00577 -0.00542 -0.00573 -0.00030 -0.00032 -0.00028 0.00013 0.00012 0.00016 0.00019 0.00017 0.00021 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00010 -0.00007 0.00004 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00005 -0.00002 3.83142 2.86008 2.63010 2.36987 2.84689 2.67843 2.68008 2.08647 2.08652 2.88271 2.89336 2.08779 2.08865 2.66983 2.07272 2.66819 2.07260 2.67227 2.07018 2.67377 2.07025 2.07608 2.07639 2.07062 2.01784 2.10362 2.10158 2.07798 1.87919 1.87299 1.87488 1.96563 1.97252 1.89389 1.93266 1.90044 1.89665 1.94155 1.93818 1.85194 2.10415 2.08654 2.09250 2.10378 2.08613 2.09327 2.16043 1.92569 2.19707 2.09436 2.09368 2.09514 2.09474 2.09381 2.09464 1.91664 1.84245 1.84100 1.96692 1.96775 1.92060 2.09136 2.09601 2.09581 -3.00137 1.16163 -0.87189 0.00277 -3.13700 -1.66918 0.39220 2.54625 1.47553 -2.74628 -0.59223 -3.14153 0.00202 -0.00301 3.14054 -3.13961 0.00001 0.00505 -3.13851 -3.10570 0.03776 -0.96571 2.17775 1.04420 -2.09553 -3.13109 -1.08247 1.10477 1.03621 3.08483 -1.01113 -1.02226 1.02636 -3.06959 -0.00004 3.13984 3.13959 -0.00372 -0.00404 -3.14120 3.13953 0.00237 0.00110 3.13949 -3.13878 -0.00039 0.00093 -3.13746 3.13809 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010679 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.037099e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 12 5 9 9 5 7 8 14 15 9 12 16 17 10 18 11 19 13 22 13 23 20 21 24 2.0275 1.5135 1.3917 1.2541 1.5065 1.4174 1.4182 1.1041 1.1041 1.5255 1.5311 1.1048 1.1053 1.4128 1.0968 1.4119 1.0968 1.4141 1.0955 1.4149 1.0955 1.0986 1.0988 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 5 7 2 2 2 4 4 14 9 9 9 12 12 16 4 4 10 4 4 11 2 2 3 7 7 13 8 8 13 1 1 1 6 6 20 10 10 11 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 9 7 8 8 4 14 15 14 15 15 12 16 17 16 17 17 10 18 18 11 19 19 3 6 6 13 22 22 13 23 23 6 20 21 20 21 21 11 24 24 115.6113 120.5262 120.413 119.0605 107.674 107.3195 107.4191 112.6214 113.0135 108.5108 110.7342 108.8974 108.6545 111.2594 111.0369 106.1086 120.5584 119.5507 119.8908 120.5367 119.5272 119.9361 123.7851 110.3355 125.8793 119.9975 119.9589 120.0434 120.0203 119.9661 120.0132 109.8166 105.5652 105.4807 112.695 112.7467 110.0399 119.826 120.0925 120.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 9 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 16 16 17 17 9 9 9 16 16 16 17 17 17 4 4 18 18 4 4 19 19 7 7 22 22 8 8 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 4 14 15 3 6 2 14 15 2 14 15 10 18 10 18 11 19 11 19 2 3 2 3 2 3 1 20 21 1 20 21 1 20 21 13 22 13 22 13 23 13 23 11 24 11 24 10 24 10 -172.1425 66.3754 -50.1365 0.1985 -179.6799 -95.7172 22.3991 145.8126 84.4707 -157.4129 -33.9994 -179.984 0.1292 -0.1694 179.9438 -179.899 -0.0165 0.2862 -179.8313 -177.6591 2.4657 -55.0179 125.1069 60.1387 -119.7365 -179.3808 -62.0026 63.3144 59.3625 176.7408 -57.9423 -58.5819 58.7964 -175.8867 -0.0026 179.9001 179.8837 -0.2136 -0.2308 -179.9779 179.8873 0.1401 0.0609 179.8794 -179.8417 -0.0232 0.0551 -179.7634 179.8021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21220 0.77003 1.22345 1.07790 1.36456 0.43121 0.29121 0.55277 0.02544 0.02170 0.02499 1.13239 0.85925 0.95299 0.88230 0.99618 1.18082 1.25591 0.14732 0.37546 0.46387 1.13245 0.85922 0.97404 0.83540 1.30028 1.09421 1.01757 0.43034 0.19993 0.37053 1.17434 0.81394 0.75730 0.37306 0.87151 0.80820 0.92858 -0.07677 0.09163 -0.24398 1.17438 0.81408 0.74585 0.69910 0.79175 0.82986 0.98763 0.05712 0.09011 0.26799 1.17422 0.81416 0.72575 0.64058 0.85414 0.89542 0.94858 0.03557 0.16505 0.20925 1.17437 0.81403 0.75482 0.53690 0.88667 0.80474 0.93400 0.11929 0.21030 0.16038 1.17437 0.81403 0.75483 0.53690 0.88673 0.80363 0.93505 0.12003 0.20263 0.16737 1.17456 0.81399 0.80972 0.19840 0.83584 0.90887 0.73359 0.04652 0.06640 0.15436 1.17439 0.81413 0.75674 0.50485 0.88317 0.79813 0.94005 0.07357 0.18099 0.10145 1.17439 0.81413 0.75674 0.50484 0.88310 0.79922 0.93903 0.07292 0.18915 0.09394 1.17438 0.81422 0.72380 0.80696 0.83134 0.80583 0.97812 0.09938 0.12174 0.32307 1.17440 0.81415 0.75705 0.51793 0.89770 0.80276 0.91782 0.17099 0.21587 -0.03367 0.51247 0.25302 0.51247 0.25305 0.49954 0.22774 0.49951 0.22777 0.51896 0.24263 0.51896 0.24258 0.50691 0.20062 0.50701 0.20098 0.51898 0.24840 0.51898 0.24841 0.51879 0.24582 -2.9468 0.0055 0.0076 2.9468 -93.3060 -92.3481 -78.3098 4.8463 0.2424 -0.6068 -5.3180 -4.3601 9.6782 4.8463 0.2424 -0.6068 -271.0841 41.7994 2.1552 -71.7700 15.1959 0.6507 -66.2296 18.3610 0.0859 -0.1224 -6509.8477 -687.6035 -331.1028 546.6453 26.5661 222.7142 -7.4458 16.6704 -7.9053 -1182.4370 -1037.1613 -171.0270 -6.2053 0.6980 109.6757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.317395 0.000000 4.845008 2.334677 0.000000 7.721594 2.438161 4.229336 0.000000 6.716987 1.513467 2.762194 1.506516 0.000000 2.925677 2.395761 2.478401 4.818334 3.801214 0.000000 8.470217 3.336922 5.180554 1.417359 2.539221 5.622371 0.000000 8.220146 3.230968 4.991675 1.418241 2.538547 5.422055 2.443995 0.000000 4.327288 1.391711 1.254097 3.717757 2.459350 1.525517 4.630885 4.451458 0.000000 9.566254 4.552334 6.528365 2.457878 3.838852 6.782068 1.412824 2.824645 5.907393 0.000000 9.343078 4.473520 6.378148 2.457616 3.837566 6.614756 2.824193 1.411946 5.766061 2.447843 0.000000 2.027490 3.741121 2.833711 6.164926 4.973774 1.531061 7.014607 6.758781 2.514986 8.234775 8.015807 0.000000 9.965981 5.018203 7.040829 2.840434 4.346950 7.217679 2.448159 2.448378 6.389467 1.414102 1.414908 8.681568 0.000000 6.971929 2.122398 2.802562 2.183630 1.104111 4.135231 2.693867 3.443040 2.756386 4.091980 4.619945 5.175168 4.879710 0.000000 6.886156 2.123734 2.581962 2.188460 1.104150 4.071642 3.411993 2.742778 2.640244 4.599078 4.125747 5.035916 4.884969 1.792288 0.000000 3.091250 2.614189 3.194105 4.835651 4.058112 1.104780 5.732623 5.168525 2.153933 6.746350 6.271169 2.188908 6.983331 4.637005 4.274606 0.000000 3.080609 2.649743 3.165153 4.947040 4.078887 1.105304 5.490723 5.700417 2.151179 6.607495 6.780990 2.186504 7.183414 4.264944 4.602167 1.766310 0.000000 8.366507 3.462243 5.076035 2.178394 2.745103 5.584930 1.096836 3.438117 4.600218 2.177989 3.921029 6.903476 3.441383 2.467856 3.722640 5.886226 5.319134 0.000000 7.911364 3.278798 4.727105 2.178878 2.743180 5.221429 3.437752 1.096770 4.273706 3.921415 2.177632 6.434128 3.441903 3.775635 2.555405 4.870797 5.698295 4.343878 0.000000 2.552066 4.109046 2.824245 6.485620 5.185731 2.202051 7.223487 7.255229 2.816071 8.518757 8.544065 1.098608 9.111497 5.154484 5.283005 3.117612 2.557073 6.956355 7.014851 0.000000 2.550943 4.093688 2.870425 6.408726 5.179810 2.202828 7.421043 6.845900 2.827337 8.636714 8.145350 1.098791 8.959073 5.483341 5.007031 2.555869 3.116350 7.415708 6.356819 1.800442 0.000000 10.251714 5.385294 7.332161 3.448525 4.715364 7.531679 2.177611 3.920133 6.710522 1.095493 3.441399 8.982341 2.179670 4.787053 5.542169 7.556740 7.230737 2.506500 5.016901 9.196738 9.467441 0.000000 9.880345 5.267418 7.094193 3.448566 4.714043 7.263468 3.919720 2.176929 6.489309 3.441100 1.095530 8.624271 2.180101 5.575868 4.835911 6.791940 7.511455 5.016556 2.506475 9.239209 8.660387 4.347521 0.000000 10.907269 6.076364 8.130926 3.936162 5.442677 8.219511 3.441517 3.441444 7.453961 2.180392 2.180997 9.700973 1.095729 5.955629 5.960793 7.930039 8.148259 4.346838 4.347105 10.155954 9.985390 2.511963 2.512101 0.000000 1.6304562 0.1481588 0.1431318 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4545 LenP2D= 15281. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.13D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.557241539655 -550.552829550453 0.004411989202 -550.706775925916 -0.153946375463 -550.638163265813 0.068612660102 -550.777112984330 -0.138949718517 -550.789998823710 -0.012885839380 -550.790254095565 -0.000255271855 -550.790325529052 -0.000071433488 -550.790331045940 -0.000005516888 -550.790331818093 -0.000000772153 -550.790331871374 -0.000000053281 -550.790331877680 -0.000000006306 -550.790331877860 -0.000000000180 -550.790331877859 0.000000000001 -550.790331878 14 5.398289253962e+02 -2.682542765656e+03 8.902089347154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.15936322e+00 2.16533076e-03 2.97707468e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011212011 -0.013017271 -0.000607289 -0.003702419 -0.018540240 -0.000804093 0.025880410 0.064536899 0.002794035 0.004726342 0.012879048 0.000531080 -0.003338794 0.003623077 0.000167327 0.001543147 -0.014449414 -0.000714160 0.001747449 0.001732247 -0.004450536 0.001778357 0.001321680 0.004512226 -0.016397744 -0.052249408 -0.002246827 -0.003844433 -0.002905331 -0.009916039 -0.003800885 -0.003780793 0.009700874 0.000262745 0.019449695 0.000882886 -0.009081773 -0.005222408 -0.000199359 -0.002366434 0.001549569 0.000877883 -0.002348211 0.001590053 -0.000740461 0.001485246 0.005613942 -0.003305948 0.001532528 0.005184922 0.003814201 0.002298657 0.002315543 -0.003810520 0.002306204 0.001979735 0.004004649 -0.000726924 -0.003615826 0.001992605 -0.000674789 -0.003367258 -0.002287188 -0.002170847 -0.001041432 -0.003912436 -0.002149859 -0.001379214 0.003812419 -0.004169985 -0.002207815 -0.000095329 0.064536899 0.011764097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.798842083653 -550.798942431784 -0.000100348131 -550.798942643821 -0.000000212038 -550.798942619068 0.000000024753 -550.798942762827 -0.000000143759 -550.798942765941 -0.000000003115 -550.798942766081 -0.000000000139 -550.798942766103 -0.000000000022 -550.798942766104 -0.000000000002 -550.798942766 9 5.392260671319e+02 -2.658029074014e+03 8.783224333904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 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 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 -18.815447 -18.773253 -10.041286 -9.967508 -9.959850 -9.934160 -9.928683 -9.919137 -9.918954 -9.918845 -9.918100 -9.918044 -1.017103 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21352 0.76836 1.19049 1.10269 1.36101 0.41901 0.33254 0.56178 0.02545 0.02215 0.02669 1.13247 0.85920 0.95697 0.89747 0.98043 1.16842 1.25066 0.16290 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0.50928 0.19516 0.50952 0.19712 0.51562 0.25399 0.51561 0.25436 0.51546 0.25201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C H H H H H H H H H H H -0.023687 -0.256285 -0.248555 0.481594 -0.438173 -0.454095 -0.392158 -0.377329 0.272311 -0.223324 -0.222573 -0.654544 -0.229924 0.233394 0.239355 0.271899 0.271930 0.233704 0.234589 0.295566 0.293368 0.230381 0.230033 0.232522 0.00000 -1.37888944e+00 4.83637045e-03 -4.23108883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5048 0.0123 -0.1075 3.5065 -94.2101 -92.9648 -78.4147 4.9389 0.0357 -1.4792 -5.6803 -4.4349 10.1152 4.9389 0.0357 -1.4792 -305.7018 40.7477 -2.1049 -73.2303 16.4182 -5.3595 -69.9616 17.7371 -1.9212 2.2848 -7057.0832 -639.6495 -334.3438 568.7373 -30.7904 222.7375 11.7808 -31.1441 9.1971 -1258.9193 -1111.2728 -163.9834 -0.4391 -20.7854 107.7834 0 -550.7989428 6.375E-9 7.54E-6 -4.2231313,-3.297259,7.5203904,3.6719338,0.0265397,-1.0997858 C01 [X(C10H11Br1O2)] -1.3788894 0.0048364 -0.0423109 @ 0.000009169 -0.000007933 -0.000003263 -0.000014547 0.000010903 -0.000019071 -0.000007157 -0.000018998 0.000007370 0.000001529 0.000008574 -0.000001719 0.000012731 -0.000012792 0.000011112 -0.000005127 0.000003537 -0.000013272 -0.000003713 -0.000002366 -0.000000004 0.000001571 -0.000009516 -0.000004267 0.000017187 0.000015885 0.000012579 0.000000453 0.000002024 -0.000002522 -0.000001306 -0.000004884 0.000000543 -0.000013558 0.000025516 0.000003970 0.000004568 -0.000005159 -0.000000841 -0.000004707 0.000002102 0.000002395 -0.000000534 -0.000001621 0.000001350 0.000004167 0.000001057 0.000003615 -0.000002632 -0.000000020 0.000004134 -0.000000781 0.000005648 0.000001602 -0.000003339 -0.000000565 0.000002841 0.000003760 -0.000001853 -0.000000011 0.000001567 -0.000005272 0.000000457 -0.000000206 0.000002938 -0.000001220 0.000000166 -0.000006006 -0.000002620 0.000000740 -0.000001200 -0.000003157 232.00979999999987 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000252570 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17773.inp" -scrdir="/scratch/" chk=000252570-Freq.chk nprocshared=4 mem=3GB #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 000252570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000076 0.000027 0.095329 0.035326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.202339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.6816523644 153 351 153 47 47 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.317395 0.000000 4.845008 2.334676 0.000000 7.721594 2.438161 4.229336 0.000000 6.716987 1.513467 2.762193 1.506517 0.000000 2.925676 2.395761 2.478401 4.818334 3.801214 0.000000 8.470217 3.336923 5.180554 1.417358 2.539222 5.622371 0.000000 8.220146 3.230969 4.991675 1.418242 2.538548 5.422055 2.443996 0.000000 4.327288 1.391711 1.254096 3.717757 2.459350 1.525517 4.630886 4.451459 0.000000 9.566255 4.552334 6.528365 2.457877 3.838852 6.782069 1.412823 2.824646 5.907394 0.000000 9.343077 4.473521 6.378148 2.457616 3.837566 6.614756 2.824193 1.411945 5.766061 2.447843 0.000000 2.027490 3.741121 2.833711 6.164926 4.973774 1.531060 7.014607 6.758781 2.514985 8.234775 8.015806 0.000000 9.965981 5.018203 7.040828 2.840433 4.346949 7.217679 2.448159 2.448377 6.389467 1.414102 1.414907 8.681567 0.000000 6.971930 2.122399 2.802562 2.183631 1.104111 4.135232 2.693867 3.443041 2.756386 4.091981 4.619945 5.175168 4.879710 0.000000 6.886156 2.123734 2.581962 2.188461 1.104151 4.071642 3.411994 2.742778 2.640245 4.599078 4.125748 5.035916 4.884969 1.792289 0.000000 3.091249 2.614190 3.194106 4.835652 4.058112 1.104780 5.732623 5.168525 2.153934 6.746351 6.271169 2.188908 6.983331 4.637006 4.274607 0.000000 3.080609 2.649743 3.165152 4.947040 4.078886 1.105303 5.490723 5.700417 2.151179 6.607495 6.780990 2.186504 7.183414 4.264944 4.602167 1.766311 0.000000 8.366508 3.462244 5.076035 2.178394 2.745103 5.584930 1.096836 3.438117 4.600218 2.177989 3.921028 6.903477 3.441382 2.467857 3.722640 5.886227 5.319135 0.000000 7.911364 3.278799 4.727105 2.178879 2.743180 5.221429 3.437752 1.096770 4.273706 3.921415 2.177633 6.434128 3.441902 3.775635 2.555405 4.870797 5.698295 4.343877 0.000000 2.552066 4.109046 2.824245 6.485620 5.185731 2.202051 7.223488 7.255229 2.816071 8.518757 8.544065 1.098608 9.111496 5.154484 5.283005 3.117612 2.557072 6.956355 7.014851 0.000000 2.550942 4.093687 2.870425 6.408726 5.179810 2.202828 7.421043 6.845900 2.827337 8.636714 8.145350 1.098791 8.959072 5.483342 5.007031 2.555869 3.116349 7.415708 6.356819 1.800442 0.000000 10.251714 5.385294 7.332161 3.448524 4.715364 7.531679 2.177611 3.920133 6.710522 1.095493 3.441399 8.982340 2.179671 4.787052 5.542169 7.556740 7.230737 2.506499 5.016901 9.196738 9.467440 0.000000 9.880345 5.267419 7.094193 3.448565 4.714044 7.263469 3.919719 2.176929 6.489309 3.441099 1.095530 8.624271 2.180100 5.575868 4.835912 6.791940 7.511456 5.016555 2.506476 9.239210 8.660387 4.347521 0.000000 10.907269 6.076364 8.130926 3.936161 5.442677 8.219511 3.441517 3.441444 7.453960 2.180392 2.180997 9.700972 1.095729 5.955629 5.960793 7.930038 8.148259 4.346837 4.347105 10.155954 9.985390 2.511963 2.512100 0.000000 C10H11BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,10,11,7,8,6,12,5,4,9,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:24BrOO1C3CCC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s2s3s6;s7;s8;s1s6;s10s11;s5;s5;s6;s6;s7;s8;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6304565 0.1481588 0.1431318 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= 4950 NPrTT= 24822 LenC2= 4545 LenP2D= 15281. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.13D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.570303786758 -550.514911341891 0.055392444867 -550.693634238422 -0.178722896531 -550.610087279437 0.083546958986 -550.778639085311 -0.168551805875 -550.798654482669 -0.020015397358 -550.798859319603 -0.000204836933 -550.798951526984 -0.000092207381 -550.798964671835 -0.000013144851 -550.798965801087 -0.000001129252 -550.798965888001 -0.000000086914 -550.798965903405 -0.000000015404 -550.798965903957 -0.000000000552 -550.798965904012 -0.000000000055 -550.798965904018 -0.000000000006 -550.798965904 15 5.392260836454e+02 -2.658029190503e+03 8.783224885894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 402653184 MDV= 333160401 LenX= 333160401 LenY= 333136551 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235234. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 2.27D+02 7.09D+00. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 6.73D+01 3.01D+00. 72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 3.10D-01 7.07D-02. 72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 1.31D-04 1.22D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 1.67D-08 2.20D-05. 5 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 2.48D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 5.83D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.943 14.697 102.495 3.652 -2.334 103.071 250.644 39.487 197.039 10.312 -4.264 200.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834S 2018-02-15T23:35:13.000+01:00 -18.81545 -18.77326 -10.04129 -9.96751 -9.95985 -9.93416 -9.92869 -9.91913 -9.91895 -9.91884 -9.91809 -9.91804 -1.01710 -0.94033 -0.79091 -0.76603 -0.72373 -0.70038 -0.68657 -0.64306 -0.58878 -0.55908 -0.54113 -0.51320 -0.47532 -0.45950 -0.45532 -0.43542 -0.42474 -0.41048 -0.39812 -0.38520 -0.38291 -0.37157 -0.36396 -0.34218 -0.33594 -0.32968 -0.32060 -0.31098 -0.30843 -0.26839 -0.25007 -0.24418 -0.24352 -0.23775 -0.23011 -0.06151 -0.05821 -0.05398 -0.04796 0.03848 0.04215 0.04263 0.05244 0.08445 0.08723 0.10132 0.11011 0.12165 0.12691 0.12899 0.14083 0.14922 0.14940 0.16051 0.16532 0.17108 0.18344 0.19268 0.20871 0.21108 0.21913 0.24203 0.25393 0.25936 0.26426 0.26896 0.28138 0.28514 0.29691 0.31308 0.32208 0.32710 0.33548 0.34938 0.35520 0.35873 0.37402 0.37681 0.39047 0.39429 0.39645 0.40094 0.40538 0.41799 0.42782 0.45841 0.46121 0.46497 0.47057 0.48608 0.49605 0.51131 0.53243 0.59792 0.60614 0.61282 0.61545 0.64520 0.64962 0.65745 0.70183 0.73142 0.75150 0.83015 0.83768 0.85740 0.88017 0.90369 0.90750 0.91555 0.93916 0.97189 0.98955 1.01947 1.02924 1.05961 1.08866 1.09090 1.10992 1.15199 1.16495 1.22977 1.29080 1.30715 1.35007 1.47427 1.63574 1.71870 6.46533 22.30149 22.36867 22.50659 22.51582 22.54095 22.58464 22.62671 22.64694 22.65750 22.76468 41.49375 41.52515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C H H H H H H H H H H H -0.023690 -0.256242 -0.248518 0.481440 -0.438086 -0.454026 -0.392103 -0.377229 0.272171 -0.223339 -0.222603 -0.654536 -0.229934 0.233384 0.239344 0.271887 0.271905 0.233706 0.234577 0.295568 0.293366 0.230386 0.230052 0.232518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C -0.023690 -0.256242 -0.248518 0.481440 0.034642 0.089767 -0.158397 -0.142652 0.272171 0.007047 0.007450 -0.065602 0.002584 0.00000 -1.36871961e+00 -1.68870168e-01 -3.93479139e-02 1.74942846e+02 1.46969865e+01 1.02494630e+02 3.65202792e+00 -2.33444734e+00 1.03071445e+02 -0.0004 -0.0003 0.0004 3.0060 4.3713 8.8679 15.5730 22.7916 38.9458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1541 22.7167 38.9362 40.8656 61.6629 114.1212 161.7110 166.6872 225.9484 263.1321 323.7419 398.6378 402.2160 502.8689 554.7767 559.3787 587.2140 617.2493 695.6793 705.6903 757.1616 763.8494 818.4663 853.8016 855.7260 911.0081 930.4062 951.5947 962.5070 977.8816 991.1534 999.6830 1027.0128 1071.6033 1089.1298 1124.1651 1128.4761 1174.1672 1188.4969 1191.6484 1228.1565 1230.6228 1262.2432 1322.7119 1326.3747 1353.3213 1386.5778 1441.2751 1446.1948 1454.5891 1472.2518 1488.0133 1596.8121 1617.5238 1625.8098 3017.8953 3020.0976 3073.4329 3077.9485 3083.4744 3123.5019 3124.9433 3137.8147 3150.6944 3163.3591 3166.9471 4.5406 5.1582 6.2232 2.2500 4.2157 5.7541 4.1207 9.6300 7.1864 5.8421 2.1888 4.4145 2.8249 4.1931 2.9954 4.2734 6.2889 6.3320 3.7835 2.0833 1.9764 1.2568 4.5239 1.3033 4.0235 5.2351 1.5678 1.7348 1.4694 1.3933 6.2125 1.3241 2.1746 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