Gaussian 09 GINC-KIMIK2021 CBGUSER 000137757 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.00979999999987 0 1 AuxInfo=1/0/N:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2767.inp" -scrdir="/scratch/" chk=000137757.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137757 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 6 6 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 5 24 7 5 7 9 6 10 12 8 13 14 15 11 16 11 17 18 19 20 21 22 23 1.8901 1.3646 0.9694 1.2471 1.3948 1.4564 1.3948 1.3949 1.3949 1.4933 1.5379 1.5207 1.0956 1.0953 1.3949 1.0872 1.395 1.0876 1.0957 1.0951 1.0951 1.0948 1.0943 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 10 3 3 4 7 7 7 13 13 14 4 4 11 6 6 11 1 1 9 6 6 6 18 18 19 8 8 8 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 7 9 9 4 6 6 10 12 12 4 8 8 13 14 15 14 15 15 11 16 16 11 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 111.4339 120.9465 119.99 119.0635 120.1199 119.8715 120.0086 119.9996 120.7822 119.2182 120.7013 119.417 119.8817 113.4844 109.1176 107.9855 107.8097 109.7105 108.6401 120.0136 120.8792 119.0989 119.9964 120.028 119.9756 120.0125 119.9958 119.9918 111.6534 110.6664 110.6726 107.0019 106.9986 109.712 110.8364 110.4682 110.999 108.4626 107.7832 108.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 24 24 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 12 12 5 5 5 10 10 10 3 3 3 4 4 4 7 7 7 14 14 14 15 15 15 4 4 16 16 6 6 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 4 6 2 6 2 6 3 8 3 8 11 16 11 16 10 12 10 12 11 17 11 17 18 19 20 18 19 20 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 1 10 1 10 1 9 1 9 179.9963 0.0177 0.0031 179.9817 -179.9785 0.0001 -29.9385 150.022 150.0432 -29.9962 -0.0011 178.9437 -179.9831 -1.0383 179.9789 -0.0098 0.0002 -179.9885 0.0005 179.9972 179.9893 -0.014 -179.9996 -60.9221 60.923 0.0117 119.0891 -119.0658 29.255 149.4901 -92.5933 -150.706 -30.471 87.4456 57.3291 177.5766 -62.4147 -63.6442 56.6033 176.6119 178.2114 -61.5411 58.4676 179.9987 0.0018 1.0352 -178.9617 -179.9984 -0.0015 0.0049 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 4697 LenP2D= 16169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.15D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00235 0.00286 0.00525 0.01626 0.01866 0.01975 0.02072 0.02143 0.02156 0.02157 0.02162 0.02168 0.02338 0.02907 0.04035 0.05241 0.05630 0.05654 0.07031 0.07283 0.09245 0.12544 0.15160 0.15956 0.15997 0.16004 0.16008 0.16023 0.16073 0.16149 0.16489 0.18531 0.21918 0.22449 0.23431 0.24257 0.24638 0.25034 0.25109 0.25128 0.26019 0.28511 0.30243 0.33255 0.33705 0.34016 0.34169 0.34219 0.34237 0.34275 0.34283 0.34330 0.34985 0.35596 0.36842 0.37495 0.42633 0.43049 0.46082 0.47010 0.48850 0.49928 0.53112 0.53905 0.86645 RFO step: Lambda=-8.30422015D-09. 1 2 0.00063034 0.00000038 0.00000024 0.00000001 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 D51 3.71463 2.63433 1.87396 2.38486 2.70399 2.85114 2.69208 2.70179 2.66526 2.87013 2.91263 2.90696 2.09434 2.09792 2.64712 2.06291 2.66404 2.06768 2.08186 2.09605 2.09512 2.08545 2.08760 2.08409 1.92985 2.14417 2.05574 2.08318 2.07268 2.09313 2.11724 2.07860 2.09609 2.10850 2.13282 2.09637 2.05397 1.96421 1.90489 1.89556 1.93260 1.91390 1.84875 2.10695 2.09020 2.08597 2.09219 2.08937 2.10162 2.08752 2.08012 2.11554 1.93162 1.95833 1.95599 1.86266 1.86499 1.88531 1.93662 1.92833 1.93484 1.89603 1.86716 1.89920 -3.10495 0.01915 -0.04510 3.11424 3.11108 -0.01276 -0.24971 2.89904 2.87708 -0.25736 0.01567 -3.13903 -3.11187 0.01662 -3.12207 0.01938 0.00157 -3.14017 0.00706 -3.13688 -3.13438 0.00487 3.12647 -1.07820 1.04654 -0.01528 2.06325 -2.09521 0.12259 2.27544 -1.99983 -3.02600 -0.87315 1.13477 1.06314 -3.11595 -1.00903 -1.07418 1.02992 3.13684 -3.10809 -1.00399 1.10293 3.13192 -0.00750 0.00340 -3.13603 3.13955 -0.00421 0.00031 3.13974 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00002 0.00003 0.00006 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00002 -0.00005 0.00010 0.00000 -0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00030 -0.00040 0.00014 0.00024 0.00010 0.00019 0.00048 0.00046 0.00053 0.00051 -0.00008 -0.00009 -0.00013 -0.00014 -0.00007 -0.00003 -0.00017 -0.00013 0.00004 0.00000 0.00000 -0.00004 0.00074 0.00074 0.00074 0.00078 0.00078 0.00078 -0.00018 -0.00022 -0.00022 -0.00016 -0.00020 -0.00020 -0.00001 0.00000 -0.00002 0.00006 0.00008 0.00005 0.00010 0.00011 0.00009 -0.00001 -0.00005 0.00000 -0.00004 0.00003 0.00007 0.00007 0.00011 0.00001 -0.00006 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00001 -0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00018 0.00008 0.00033 0.00007 0.00024 -0.00002 0.00061 0.00052 0.00071 0.00061 0.00002 0.00002 -0.00007 -0.00006 -0.00025 -0.00021 0.00002 0.00006 -0.00002 0.00000 -0.00005 -0.00003 0.00025 0.00024 0.00024 0.00028 0.00027 0.00027 -0.00022 -0.00026 -0.00028 -0.00012 -0.00016 -0.00018 -0.00050 -0.00048 -0.00049 -0.00045 -0.00042 -0.00043 -0.00044 -0.00041 -0.00042 -0.00007 -0.00001 -0.00007 -0.00002 0.00006 0.00001 0.00005 -0.00001 -0.00005 -0.00012 0.00002 0.00004 0.00010 -0.00004 -0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00006 -0.00005 -0.00001 -0.00004 -0.00008 0.00015 0.00000 0.00002 -0.00005 0.00009 -0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00049 -0.00032 0.00048 0.00031 0.00034 0.00017 0.00109 0.00098 0.00124 0.00112 -0.00006 -0.00007 -0.00020 -0.00020 -0.00032 -0.00025 -0.00015 -0.00007 0.00002 0.00000 -0.00005 -0.00007 0.00099 0.00098 0.00098 0.00106 0.00105 0.00105 -0.00040 -0.00048 -0.00051 -0.00028 -0.00037 -0.00039 -0.00052 -0.00048 -0.00051 -0.00038 -0.00035 -0.00038 -0.00034 -0.00030 -0.00033 -0.00008 -0.00006 -0.00007 -0.00006 0.00010 0.00008 0.00012 0.00010 3.71458 2.63422 1.87397 2.38490 2.70409 2.85110 2.69206 2.70183 2.66523 2.87016 2.91264 2.90691 2.09439 2.09791 2.64713 2.06293 2.66406 2.06769 2.08187 2.09606 2.09513 2.08545 2.08762 2.08411 1.92983 2.14418 2.05570 2.08321 2.07273 2.09312 2.11720 2.07865 2.09604 2.10849 2.13288 2.09632 2.05396 1.96418 1.90481 1.89571 1.93260 1.91392 1.84870 2.10703 2.09016 2.08592 2.09219 2.08935 2.10164 2.08753 2.08016 2.11549 1.93160 1.95834 1.95599 1.86265 1.86501 1.88530 1.93665 1.92833 1.93485 1.89605 1.86713 1.89917 -3.10543 0.01883 -0.04462 3.11455 3.11142 -0.01260 -0.24861 2.90001 2.87831 -0.25625 0.01560 -3.13910 -3.11207 0.01642 -3.12239 0.01913 0.00142 -3.14025 0.00708 -3.13687 -3.13443 0.00479 3.12746 -1.07722 1.04752 -0.01421 2.06430 -2.09415 0.12219 2.27495 -2.00033 -3.02628 -0.87352 1.13438 1.06262 -3.11642 -1.00954 -1.07456 1.02958 3.13646 -3.10843 -1.00429 1.10260 3.13184 -0.00756 0.00332 -3.13608 3.13964 -0.00413 0.00043 3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003909 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955578e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 6 6 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 5 24 7 5 7 9 6 10 12 8 13 14 15 11 16 11 17 18 19 20 21 22 23 1.9657 1.394 0.9917 1.262 1.4309 1.5088 1.4246 1.4297 1.4104 1.5188 1.5413 1.5383 1.1083 1.1102 1.4008 1.0916 1.4097 1.0942 1.1017 1.1092 1.1087 1.1036 1.1047 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 10 3 3 4 7 7 7 13 13 14 4 4 11 6 6 11 1 1 9 6 6 6 18 18 19 8 8 8 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 7 9 9 4 6 6 10 12 12 4 8 8 13 14 15 14 15 15 11 16 16 11 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 110.572 122.8516 117.7855 119.3577 118.7557 119.9274 121.3091 119.0949 120.0971 120.808 122.2017 120.1132 117.6838 112.5411 109.1424 108.6078 110.7296 109.6582 105.9257 120.7193 119.7594 119.5171 119.8737 119.7123 120.4139 119.6062 119.1823 121.2113 110.6734 112.2039 112.0699 106.7225 106.8562 108.0201 110.9604 110.4854 110.8579 108.6344 106.9804 108.8164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 24 24 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 12 12 5 5 5 10 10 10 3 3 3 4 4 4 7 7 7 14 14 14 15 15 15 4 4 16 16 6 6 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 4 6 2 6 2 6 3 8 3 8 11 16 11 16 10 12 10 12 11 17 11 17 18 19 20 18 19 20 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 1 10 1 10 1 9 1 -177.9003 1.0972 -2.5839 178.433 178.2518 -0.7313 -14.3072 166.1026 164.8444 -14.7458 0.8976 -179.8532 -178.2968 0.9524 -178.8813 1.1102 0.09 -179.9185 0.4045 -179.7299 -179.5869 0.2788 179.1334 -61.776 59.9621 -0.8753 118.2153 -120.0466 7.024 130.3729 -114.5815 -173.3769 -50.028 65.0175 60.9133 -178.5306 -57.8132 -61.5458 59.0103 179.7277 -178.0804 -57.5243 63.1931 179.4457 -0.43 0.1946 -179.681 179.8827 -0.2412 0.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 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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 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 1.21203 0.79614 1.29270 1.02404 1.36034 0.45819 0.23199 0.54806 0.02707 0.01251 0.02030 1.13225 0.85945 0.95036 0.87983 1.19498 0.99068 1.29587 0.37156 0.18303 0.50286 1.13253 0.85914 0.97713 0.86926 1.30595 1.09920 0.96671 0.39184 0.26315 0.31781 1.17422 0.81380 0.75574 0.38565 0.92436 0.92068 0.82346 -0.05500 -0.21504 0.23233 1.17433 0.81375 0.77036 0.32920 0.93607 0.82039 0.82224 0.11414 0.03066 0.17512 1.17427 0.81396 0.75132 0.33897 0.90895 0.91559 0.81012 -0.22579 -0.05755 0.23678 1.17457 0.81372 0.78917 0.35433 0.92305 0.84689 0.71597 0.05503 0.07359 0.14672 1.17422 0.81417 0.72714 0.62451 0.88742 0.89422 0.91582 0.09601 0.16548 0.17754 1.17433 0.81390 0.75219 0.54097 0.92025 0.94480 0.77411 -0.00580 0.11682 0.22048 1.17436 0.81394 0.75530 0.52569 0.94886 0.90945 0.77434 0.22118 0.03487 0.21206 1.17439 0.81396 0.73858 0.69108 0.92385 0.81656 0.84535 0.04956 -0.04363 0.27986 1.17413 0.81430 0.72038 0.74286 0.92412 0.90733 0.93095 0.25791 0.19635 0.20098 1.17420 0.81434 0.72521 0.68315 0.87001 0.92612 0.93004 0.14881 0.19116 0.22881 0.51645 0.25590 0.51327 0.25395 0.51661 0.21480 0.51670 0.22568 0.51200 0.22920 0.51160 0.24879 0.51139 0.24545 0.51349 0.26357 0.51487 0.26884 0.51160 0.24682 0.49298 0.13366 2.7955 -0.8153 1.5505 3.2990 -84.0940 -81.4079 -88.3916 -16.3690 -2.0577 -3.3858 0.5371 3.2232 -3.7604 -16.3690 -2.0577 -3.3858 -34.5107 -113.0661 -3.3017 -5.7186 -25.1307 9.0578 -22.1945 -30.3104 2.4400 4.4187 -2639.0549 -1605.3771 -172.7133 -222.2322 15.9477 -199.4864 -2.9048 19.0412 8.7048 -738.8218 -493.0213 -320.6222 -8.3055 3.0867 -62.8399 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:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167441 0.000000 6.594988 2.704102 0.000000 4.267844 2.431045 2.428661 0.000000 4.773624 1.394030 2.973956 1.430891 0.000000 4.250651 2.444613 4.394265 2.493543 1.429724 0.000000 5.443201 2.920866 1.262014 1.508757 2.581864 3.892020 0.000000 5.531662 4.430407 2.433118 2.610116 3.936909 5.093909 1.541296 0.000000 2.923508 3.716145 3.678908 1.424587 2.444867 2.838252 2.532445 2.944859 0.000000 2.924675 3.722589 5.165434 2.859125 2.448340 1.410393 4.367176 5.245382 2.448727 0.000000 1.965698 4.201763 4.867431 2.455701 2.807931 2.440758 3.826047 4.340366 1.400797 1.409749 0.000000 5.463208 2.888885 5.379477 3.879163 2.555139 1.518808 5.136342 6.461435 4.357023 2.547590 3.839262 0.000000 7.046227 5.284391 2.787862 3.949011 5.122551 6.408183 2.561203 1.538298 4.472882 6.711813 5.870249 7.671914 0.000000 5.168226 4.747950 3.195249 2.805977 4.112727 5.116004 2.173514 1.108279 2.849693 5.117050 4.139093 6.510881 2.191242 0.000000 5.126482 4.986169 3.106241 2.906273 4.306061 5.312910 2.167963 1.110173 2.852060 5.254402 4.189668 6.749896 2.178960 1.770869 0.000000 3.007149 4.606783 3.970633 2.182879 3.440216 3.929725 2.730998 2.535945 1.091647 3.430928 2.158871 5.448525 4.046527 2.358292 2.185679 0.000000 3.022529 4.611260 6.242798 3.953264 3.442362 2.171677 5.461137 6.304150 3.438073 1.094169 2.178614 2.753469 7.786463 6.123816 6.263233 4.329348 0.000000 5.358481 3.974427 6.382888 4.661064 3.468605 2.168385 6.026681 7.260246 4.861153 2.636345 4.042783 1.101672 8.555380 7.234212 7.459963 5.928985 2.378947 0.000000 6.143886 2.906867 5.523171 4.257236 2.903766 2.193247 5.379335 6.711566 4.880878 3.282624 4.490961 1.109184 7.822510 6.680778 7.161287 5.954165 3.514098 1.774028 0.000000 6.158976 2.895635 5.393643 4.245598 2.889339 2.191202 5.351262 6.776511 4.882964 3.291353 4.499902 1.108689 7.893436 6.995458 7.026605 5.955938 3.528112 1.775167 1.794525 0.000000 7.601621 5.169899 2.807957 4.222645 5.213955 6.545272 2.834140 2.190615 4.936126 6.996936 6.295413 7.695925 1.103574 2.554565 3.103026 4.664666 8.074488 8.629822 7.690237 7.942857 0.000000 7.349635 6.324255 3.880768 4.780937 6.048754 7.261201 3.517359 2.185452 5.053106 7.410613 6.425259 8.590685 1.104711 2.531822 2.506920 4.420395 8.454673 9.422667 8.760715 8.866831 1.793698 0.000000 7.561750 5.358997 2.677935 4.267357 5.340317 6.673456 2.808057 2.188774 4.921309 7.075217 6.311084 7.869637 1.102851 3.109729 2.548280 4.570734 8.157945 8.791218 8.082020 7.938522 1.773425 1.795155 0.000000 6.583979 0.991655 3.658709 3.266848 1.974387 2.475432 3.906429 5.408484 4.417861 3.876717 4.646431 2.351006 6.266935 5.673667 5.943692 5.390729 4.590574 3.447288 2.215920 2.230800 6.108670 7.308468 6.328908 0.000000 0.7084557 0.3477655 0.2352002 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= 151 151 151 151 151 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 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= 4680 LenP2D= 16043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.55D-04 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.488636758770 -550.210817355622 0.277819403148 -550.522648308243 -0.311830952622 -550.724149035831 -0.201500727588 -550.761958546629 -0.037809510798 -550.772990124914 -0.011031578285 -550.773667617455 -0.000677492541 -550.773806355805 -0.000138738350 -550.773816036006 -0.000009680201 -550.773817195453 -0.000001159447 -550.773817270731 -0.000000075278 -550.773817283616 -0.000000012885 -550.773817283922 -0.000000000307 -550.773817284129 -0.000000000206 -550.773817284143 -0.000000000015 -550.773817284 15 5.400766326260e+02 -2.766934105995e+03 9.323171657996e+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= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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. 1.09982335e+00 -3.20782285e-01 6.09995926e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012114257 0.024572635 -0.000866838 -0.023464295 -0.006510637 -0.000047277 -0.014925810 -0.019288582 -0.011171301 -0.005932592 0.008492324 0.002167802 0.006539943 -0.003541651 -0.002802627 0.021292609 0.002901357 0.002119873 -0.022788658 0.009045602 0.001899389 0.009506390 -0.002185734 0.006478404 0.007125910 0.014107935 0.001153716 0.006420346 0.003950881 0.000547419 -0.008685395 -0.008164210 -0.001185158 0.003442072 -0.002996814 0.000659831 -0.005624879 -0.004389083 -0.004196469 0.005665848 0.006941867 0.002092669 0.000506316 0.007782479 -0.005376680 -0.004097912 0.002160899 0.000274875 0.004534423 -0.000462895 0.000436282 0.002988614 0.001034328 0.000197130 -0.000378051 -0.007888106 0.006167676 0.000608605 -0.008533873 -0.004906693 -0.000462254 -0.004325486 0.004308664 -0.003356345 0.005380252 0.002561917 -0.002814011 -0.003578751 -0.003275617 0.011784873 -0.014504736 0.002763013 0.024572635 0.008237828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.785576553818 -550.785591184777 -0.000014630959 -550.785591218404 -0.000000033627 -550.785591251452 -0.000000033049 -550.785591299344 -0.000000047892 -550.785591300853 -0.000000001509 -550.785591300950 -0.000000000097 -550.785591300976 -0.000000000025 -550.785591300970 0.000000000006 -550.785591301 9 5.392338436743e+02 -2.738817697522e+03 9.187674781803e+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= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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 -18.807630 -18.748869 -9.991788 -9.988363 -9.969278 -9.944242 -9.936458 -9.936182 -9.933494 -9.925955 -9.906320 -9.880772 -0.991921 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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 1.21411 0.78745 1.29969 0.99993 1.35915 0.48189 0.23804 0.55901 0.02764 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0.50858 0.26436 0.51465 0.21843 0.51269 0.23025 0.50933 0.23446 0.50589 0.25485 0.50581 0.25053 0.50925 0.26272 0.51083 0.27984 0.50837 0.25626 0.48371 0.14453 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 -0.000127 -0.363824 -0.184305 0.218588 0.014219 0.318858 0.124759 -0.483750 -0.236078 -0.361064 -0.267890 -0.860770 -0.689974 0.236698 0.227053 0.266917 0.257059 0.256204 0.239257 0.243657 0.228035 0.209339 0.235372 0.371765 0.00000 1.19758952e+00 -2.84641860e-01 2.78446884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0440 -0.7235 0.7077 3.2078 -83.7975 -82.9259 -87.9580 -18.2967 -0.7349 -1.3387 1.0963 1.9679 -3.0642 -18.2967 -0.7349 -1.3387 -23.6652 -111.5699 -20.3346 1.0410 -24.8185 -3.0133 -24.5362 -31.3741 -3.7555 -0.0429 -2760.8811 -1711.1251 -135.7782 -209.6529 43.0010 -198.0202 2.5958 49.0797 15.7464 -780.9277 -500.2171 -333.7675 -0.5236 16.3801 -50.5099 0 -550.7855913 5.436E-9 1.45E-5 0.8150988,1.4630513,-2.2781501,-13.603179,-0.5463627,-0.9953046 C01 [X(C10H11Br1O2)] 1.1975895 -0.2846419 0.2784469 @ 0.000004419 -0.000008855 -0.000001303 0.000000632 0.000040873 -0.000006334 -0.000014047 -0.000012459 -0.000004281 -0.000029783 0.000040196 -0.000007624 -0.000009735 -0.000071438 0.000011795 0.000011143 0.000020381 0.000000156 0.000013493 0.000012520 0.000018961 -0.000012560 -0.000005199 -0.000013902 0.000012140 -0.000022324 0.000002788 -0.000003703 -0.000014303 -0.000006445 0.000007739 0.000009542 0.000000789 -0.000006797 -0.000012530 -0.000000393 0.000021910 0.000007743 0.000007111 0.000015408 0.000012108 0.000005076 0.000000277 0.000012039 0.000006605 0.000000888 0.000004548 0.000000575 0.000005155 -0.000010972 0.000000022 -0.000000937 -0.000006524 -0.000000402 -0.000008541 -0.000010666 -0.000001556 -0.000005668 -0.000008040 -0.000005514 0.000001059 0.000004251 -0.000001877 0.000002256 0.000014890 0.000003767 -0.000004132 0.000010451 -0.000004065 -0.000000618 -0.000006233 -0.000003947 232.00979999999987 AuxInfo=1/0/N:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000137757 EM64L-G09RevD.01 11-Jul-2017 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:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16324.inp" -scrdir="/scratch/" chk=000137757-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 000137757 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| 0.000146 0.000048 0.055795 0.012668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.0307618970 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:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167442 0.000000 6.594989 2.704101 0.000000 4.267845 2.431045 2.428661 0.000000 4.773623 1.394031 2.973956 1.430891 0.000000 4.250650 2.444614 4.394265 2.493543 1.429724 0.000000 5.443201 2.920866 1.262014 1.508757 2.581864 3.892020 0.000000 5.531662 4.430407 2.433118 2.610116 3.936908 5.093908 1.541296 0.000000 2.923508 3.716146 3.678908 1.424587 2.444867 2.838252 2.532446 2.944858 0.000000 2.924674 3.722590 5.165434 2.859125 2.448340 1.410393 4.367176 5.245381 2.448727 0.000000 1.965698 4.201763 4.867431 2.455701 2.807930 2.440758 3.826047 4.340365 1.400797 1.409748 0.000000 5.463208 2.888886 5.379477 3.879163 2.555139 1.518809 5.136342 6.461435 4.357023 2.547590 3.839262 0.000000 7.046227 5.284391 2.787862 3.949010 5.122550 6.408182 2.561203 1.538298 4.472882 6.711812 5.870249 7.671914 0.000000 5.168227 4.747949 3.195249 2.805977 4.112727 5.116004 2.173514 1.108278 2.849693 5.117050 4.139093 6.510882 2.191241 0.000000 5.126483 4.986169 3.106241 2.906273 4.306060 5.312910 2.167963 1.110173 2.852060 5.254402 4.189668 6.749895 2.178959 1.770868 0.000000 3.007149 4.606784 3.970634 2.182880 3.440216 3.929725 2.730998 2.535945 1.091647 3.430928 2.158871 5.448525 4.046527 2.358292 2.185679 0.000000 3.022529 4.611261 6.242799 3.953265 3.442362 2.171677 5.461138 6.304150 3.438073 1.094169 2.178614 2.753469 7.786463 6.123817 6.263233 4.329348 0.000000 5.358480 3.974428 6.382888 4.661064 3.468605 2.168385 6.026682 7.260245 4.861153 2.636345 4.042783 1.101672 8.555380 7.234212 7.459962 5.928985 2.378946 0.000000 6.143886 2.906867 5.523171 4.257236 2.903766 2.193247 5.379336 6.711566 4.880879 3.282624 4.490961 1.109185 7.822510 6.680778 7.161287 5.954166 3.514098 1.774028 0.000000 6.158976 2.895635 5.393643 4.245598 2.889339 2.191202 5.351262 6.776511 4.882964 3.291353 4.499902 1.108688 7.893436 6.995458 7.026605 5.955939 3.528112 1.775167 1.794525 0.000000 7.601622 5.169899 2.807958 4.222645 5.213955 6.545272 2.834141 2.190615 4.936127 6.996936 6.295414 7.695926 1.103574 2.554565 3.103026 4.664667 8.074489 8.629823 7.690237 7.942857 0.000000 7.349635 6.324256 3.880769 4.780937 6.048754 7.261201 3.517359 2.185453 5.053106 7.410613 6.425259 8.590685 1.104711 2.531822 2.506920 4.420395 8.454673 9.422667 8.760716 8.866832 1.793698 0.000000 7.561750 5.358997 2.677935 4.267356 5.340317 6.673455 2.808057 2.188775 4.921309 7.075217 6.311084 7.869637 1.102851 3.109729 2.548280 4.570734 8.157946 8.791218 8.082019 7.938522 1.773426 1.795156 0.000000 6.583979 0.991655 3.658709 3.266848 1.974387 2.475432 3.906429 5.408483 4.417861 3.876717 4.646430 2.351006 6.266935 5.673667 5.943692 5.390729 4.590574 3.447288 2.215920 2.230799 6.108671 7.308468 6.328907 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:13,12,8,10,9,6,11,4,7,5,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOO1C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;s2s4;s5;s3s4;s7;s4;s6;s1s9s10;s6;s8;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7084558 0.3477655 0.2352002 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= 4680 LenP2D= 16043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.55D-04 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.511635791648 -549.978333481110 0.533302310538 -550.451938096853 -0.473604615743 -550.622452614049 -0.170514517196 -550.764795809444 -0.142343195395 -550.779885608925 -0.015089799480 -550.785007146131 -0.005121537206 -550.785499346909 -0.000492200778 -550.785554456159 -0.000055109250 -550.785559557760 -0.000005101601 -550.785560304044 -0.000000746284 -550.785560338410 -0.000000034366 -550.785560347797 -0.000000009387 -550.785560350565 -0.000000002768 -550.785560350701 -0.000000000136 -550.785560350711 -0.000000000010 -550.785560351 16 5.392338880088e+02 -2.738817971198e+03 9.187677609416e+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= 939524096 MDV= 870031313 LenX= 870031313 LenY= 870007463 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= 939523699 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235220. 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. 73 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 3.90D+02 1.16D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 1.44D+02 2.45D+00. 72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 5.57D-01 1.57D-01. 72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 4.20D-04 3.03D-03. 50 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 3.99D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 2.49D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 9.73D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.879 5.787 158.376 -2.219 0.999 64.379 346.859 38.861 282.299 -11.336 1.891 101.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.700S 2017-07-11T21:10:21.000+02:00 -18.80763 -18.74886 -9.99178 -9.98836 -9.96927 -9.94424 -9.93645 -9.93618 -9.93349 -9.92596 -9.90632 -9.88077 -0.99192 -0.94474 -0.81360 -0.75941 -0.73687 -0.70038 -0.68352 -0.65388 -0.60718 -0.57069 -0.55396 -0.51277 -0.48792 -0.45519 -0.43574 -0.41879 -0.41575 -0.40814 -0.39932 -0.37947 -0.36914 -0.36598 -0.35145 -0.33918 -0.32911 -0.32706 -0.32632 -0.31562 -0.30960 -0.29652 -0.26512 -0.26152 -0.24660 -0.20887 -0.19342 -0.09572 -0.05412 -0.05170 -0.01689 0.01509 0.03559 0.04748 0.05136 0.08492 0.08597 0.08944 0.09758 0.11804 0.12879 0.13270 0.15397 0.15585 0.16162 0.16749 0.17008 0.18743 0.19016 0.20043 0.20177 0.20860 0.22268 0.23192 0.24133 0.26528 0.27464 0.27617 0.28216 0.29859 0.31095 0.31859 0.33286 0.33653 0.34108 0.34529 0.35235 0.37023 0.38073 0.38203 0.38988 0.39518 0.40949 0.41516 0.43075 0.44025 0.45308 0.46084 0.47429 0.48454 0.49609 0.51156 0.52284 0.52633 0.55968 0.59243 0.61442 0.61990 0.64845 0.70997 0.72428 0.74029 0.75185 0.78367 0.79303 0.83020 0.85171 0.88479 0.90713 0.94075 0.95612 0.96512 0.97515 1.01307 1.03712 1.04483 1.07822 1.08407 1.10060 1.11614 1.13167 1.15807 1.17150 1.20430 1.26256 1.30085 1.35049 1.42109 1.67443 1.71461 7.71698 22.27233 22.50038 22.53760 22.57380 22.60682 22.61408 22.65637 22.67862 22.68350 22.77224 41.50705 41.54986 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 -0.000095 -0.363867 -0.184336 0.218414 0.014334 0.318851 0.124873 -0.483806 -0.236089 -0.361083 -0.267833 -0.860828 -0.689983 0.236719 0.227061 0.266904 0.257075 0.256229 0.239261 0.243681 0.228037 0.209340 0.235374 0.371768 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 -0.000095 0.007901 -0.184336 0.218414 0.014334 0.318851 0.124873 -0.020026 0.030815 -0.104008 -0.267833 -0.121657 -0.017233 0.00000 -8.64728104e-01 8.63438569e-01 3.15654249e-01 1.79878877e+02 5.78654395e+00 1.58376079e+02 -2.21903639e+00 9.98840138e-01 6.43789261e+01 -6.5683 -0.0008 -0.0004 -0.0003 3.8257 5.2665 15.6600 69.5302 88.0612 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 15.5733 69.5272 88.0535 105.3843 118.5581 160.4265 185.0367 193.9848 206.2966 248.1480 286.3397 310.2634 325.7449 337.5202 345.4220 386.4719 448.9442 496.4579 544.2631 564.1993 583.4856 642.8254 709.6342 735.3766 799.3523 812.5835 856.8799 881.7130 894.7114 973.2609 1002.5998 1038.2598 1043.3917 1065.1865 1097.2644 1114.1854 1169.0624 1224.1799 1250.2578 1256.7200 1275.0637 1323.1347 1381.6368 1395.3564 1398.4530 1404.7350 1435.4856 1442.3655 1467.2267 1477.8746 1479.1360 1483.0096 1577.5829 1582.8246 1612.3835 2956.6854 2966.5730 2997.6931 3018.9822 3026.6074 3093.1930 3095.0456 3103.2504 3156.9398 3186.1660 3541.0205 5.5613 2.6569 2.9017 5.4661 3.3747 1.1929 1.3807 4.1428 1.8406 6.6342 6.2504 4.1954 4.2452 3.0618 1.4505 7.5322 3.1535 4.8625 3.3822 3.9342 2.6860 5.1726 5.1426 4.0465 5.5227 1.4817 5.4894 1.4116 1.4010 2.0991 1.6218 1.9582 1.5170 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