Gaussian 09 GINC-KIMIK2107 CBGUSER 000007024 EM64L-G09RevD.01 14-Apr-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 275.8816999999999 0 1 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19364.inp" -scrdir="/scratch/" chk=000007024.chk nprocshared=8 mem=21GB #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 000007024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 7 7 8 9 10 11 8 9 6 15 11 6 7 11 8 9 12 10 10 13 14 1.8957 1.8902 1.365 0.9685 1.2329 1.3949 1.3949 1.4565 1.3949 1.3949 1.0878 1.3948 1.3949 1.0879 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 3 3 5 5 5 9 1 1 6 2 2 7 8 8 9 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 9 12 12 6 10 10 7 10 10 9 13 13 5 14 14 111.4982 120.0023 120.9947 119.0031 119.4576 120.5443 119.998 119.994 120.0482 119.9578 121.2515 118.747 120.0015 119.9776 120.0187 120.0037 120.0004 120.1098 119.8898 123.0023 120.2267 116.771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 1 1 6 6 2 2 7 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 3 8 3 8 9 12 9 12 4 14 4 14 1 10 1 10 2 10 2 10 9 13 9 13 8 13 8 13 -12.7319 167.2393 179.9762 0.0047 0.0177 -179.9537 0.0 -179.9987 179.9593 -0.0394 -0.0684 179.9614 179.9727 0.0025 0.021 -179.9806 179.9921 -0.0095 179.9613 0.0 -0.04 179.9987 -179.992 0.0066 0.0095 -179.9918 -179.966 0.0353 -0.0047 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2628 NPrTT= 13093 LenC2= 2571 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 4.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01501 0.01848 0.02092 0.02155 0.02156 0.02156 0.02157 0.02157 0.02161 0.02255 0.05663 0.10530 0.12976 0.15981 0.16004 0.17448 0.18549 0.19074 0.22612 0.23158 0.23508 0.24094 0.24992 0.25033 0.25345 0.26761 0.33355 0.35005 0.35062 0.36067 0.42459 0.42682 0.45897 0.46503 0.46752 0.47772 0.52865 0.79029 0.86817 RFO step: Lambda=-1.97557483D-06. 1 2 3 0.00152483 0.00000186 0.00000000 0.00000140 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.66850 3.70007 2.57958 1.95083 2.42352 2.72528 2.69095 2.75751 2.68974 2.64076 2.06878 2.65559 2.68377 2.06558 2.09760 1.88267 2.10620 2.07306 2.10392 2.11952 2.09941 2.06426 2.08051 2.08739 2.11529 2.08000 2.09437 2.10882 2.09566 2.07281 2.11471 2.09187 2.09113 2.10019 2.14328 2.08587 2.05404 0.00235 -3.13943 3.14103 -0.00038 -0.00363 3.13814 -0.00037 3.14146 -3.13884 0.00299 0.00108 -3.13964 3.13961 -0.00111 0.00125 -3.14056 -3.14052 0.00085 -3.14093 0.00068 0.00042 -3.14116 3.14080 -0.00021 -0.00057 -3.14157 3.14139 -0.00079 -0.00022 3.14079 0.00002 -0.00007 0.00017 0.00059 0.00027 0.00014 0.00002 -0.00011 0.00007 0.00021 0.00008 0.00009 0.00021 0.00008 0.00006 0.00031 0.00010 -0.00016 0.00006 -0.00003 0.00007 -0.00004 0.00003 0.00002 -0.00005 0.00005 0.00002 -0.00006 0.00007 0.00012 -0.00019 0.00017 -0.00008 -0.00009 -0.00021 0.00019 0.00002 0.00001 0.00003 0.00003 0.00001 0.00008 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00004 -0.00004 0.00010 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00048 0.00046 0.00002 0.00030 0.00030 0.00029 0.00029 0.00022 0.00027 0.00031 0.00013 0.00030 0.00033 0.00010 0.00018 -0.00040 0.00002 -0.00006 0.00005 -0.00006 0.00006 0.00000 0.00011 -0.00002 -0.00009 0.00002 0.00008 -0.00011 0.00012 0.00013 -0.00025 0.00023 -0.00011 -0.00013 0.00013 0.00014 -0.00026 -0.00078 -0.00097 0.00002 0.00021 0.00051 0.00070 -0.00004 0.00013 -0.00055 -0.00037 0.00035 0.00000 0.00084 0.00050 -0.00009 -0.00009 -0.00027 -0.00027 0.00008 -0.00006 -0.00009 -0.00024 0.00018 -0.00003 0.00018 -0.00003 -0.00015 0.00006 0.00000 0.00020 -0.00026 -0.00077 0.00002 0.00199 0.00054 0.00047 -0.00005 -0.00074 0.00011 0.00017 0.00016 -0.00012 0.00035 0.00018 -0.00006 0.00205 0.00032 -0.00049 0.00017 0.00001 0.00033 -0.00033 0.00012 0.00013 -0.00025 0.00006 0.00008 -0.00014 0.00027 0.00035 -0.00062 0.00065 -0.00024 -0.00041 -0.00107 0.00059 0.00048 -0.00088 -0.00059 0.00022 -0.00007 0.00261 0.00232 0.00048 0.00029 -0.00196 -0.00215 -0.00073 -0.00116 0.00167 0.00124 -0.00089 -0.00066 -0.00061 -0.00038 -0.00058 -0.00044 -0.00039 -0.00026 0.00065 0.00013 0.00042 -0.00010 0.00013 0.00065 0.00000 0.00052 0.00022 -0.00031 0.00004 0.00229 0.00084 0.00076 0.00024 -0.00052 0.00038 0.00048 0.00028 0.00017 0.00068 0.00028 0.00012 0.00165 0.00034 -0.00055 0.00021 -0.00005 0.00039 -0.00034 0.00023 0.00011 -0.00034 0.00009 0.00016 -0.00024 0.00039 0.00048 -0.00087 0.00088 -0.00034 -0.00053 -0.00094 0.00073 0.00021 -0.00166 -0.00156 0.00023 0.00013 0.00312 0.00303 0.00044 0.00043 -0.00251 -0.00252 -0.00038 -0.00115 0.00251 0.00173 -0.00098 -0.00075 -0.00088 -0.00065 -0.00049 -0.00051 -0.00048 -0.00050 0.00083 0.00011 0.00059 -0.00013 -0.00001 0.00071 0.00000 0.00072 3.66871 3.69976 2.57962 1.95312 2.42436 2.72604 2.69118 2.75699 2.69012 2.64124 2.06906 2.65577 2.68445 2.06586 2.09773 1.88432 2.10654 2.07252 2.10413 2.11947 2.09980 2.06392 2.08074 2.08750 2.11494 2.08008 2.09452 2.10858 2.09605 2.07329 2.11384 2.09275 2.09078 2.09965 2.14233 2.08660 2.05426 0.00069 -3.14099 3.14126 -0.00025 -0.00051 3.14117 0.00007 -3.14130 -3.14135 0.00048 0.00070 -3.14079 -3.14107 0.00062 0.00027 -3.14131 -3.14140 0.00020 -3.14142 0.00017 -0.00007 3.14153 -3.14155 -0.00010 0.00003 3.14148 3.14138 -0.00008 -0.00022 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000591 0.000120 0.005617 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.343445e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 7 7 8 9 10 11 8 9 6 15 11 6 7 11 8 9 12 10 10 13 14 1.9413 1.958 1.3651 1.0323 1.2825 1.4422 1.424 1.4592 1.4233 1.3974 1.0948 1.4053 1.4202 1.0931 1.11 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 6 6 7 3 3 5 5 5 9 1 1 6 2 2 7 8 8 9 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 5 8 8 9 12 12 6 10 10 7 10 10 9 13 13 5 14 14 107.8693 120.6762 118.7778 120.5457 121.4395 120.2874 118.2731 119.2043 119.5987 121.197 119.175 119.9983 120.8267 120.0725 118.7633 121.1641 119.8555 119.8127 120.3318 122.8007 119.5114 117.688 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 1 1 6 6 2 2 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 3 8 3 8 9 12 9 12 4 14 4 14 1 10 1 10 2 10 2 10 9 13 9 13 8 13 8 0.1346 -179.8759 179.9676 -0.022 -0.2082 179.8022 -0.0212 -180.0074 -179.8423 0.1715 0.0618 -179.8881 -180.1137 -0.0636 0.0719 -179.9409 -179.9384 0.0488 -179.9621 0.0389 0.0239 180.0248 -180.0454 -0.0119 -0.0325 180.001 179.9884 -0.0453 -0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.8816999999999 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.674017 0.000000 3.104150 6.045002 0.000000 5.533544 6.451463 2.558035 0.000000 4.178748 4.161529 2.383698 2.365966 0.000000 2.878027 4.680001 1.365050 2.850996 1.394925 0.000000 4.685271 2.855428 3.658149 3.597949 1.394949 2.416129 0.000000 1.895691 4.161887 2.396751 4.243310 2.416027 1.394890 2.789851 0.000000 4.154689 1.890238 4.154771 4.777239 2.415973 2.789763 1.394861 2.415991 0.000000 2.842975 2.856054 3.666529 5.035113 2.789751 2.415973 2.416072 1.394815 1.394925 0.000000 5.355883 5.304840 2.816929 1.232901 1.456547 2.481915 2.457169 3.756874 3.740519 4.246153 0.000000 5.773053 2.965128 4.536798 3.898270 2.156132 3.402289 1.087822 3.877673 2.155091 3.401624 2.666650 0.000000 2.941997 2.964966 4.549599 6.105647 3.877675 3.402656 3.401251 2.156752 2.154511 1.087926 5.334053 4.298841 0.000000 6.318489 5.297802 3.916728 2.026610 2.187863 3.448915 2.640357 4.603009 4.032866 4.834485 1.103377 2.377109 5.902067 0.000000 4.056904 6.456922 0.968523 1.749540 2.437381 1.941754 3.821982 3.204114 4.593749 4.351100 2.335872 4.530336 5.312852 3.417892 0.000000 0.6648793 0.3432707 0.2263965 -9.98229 -9.95408 -9.95134 -9.95091 -1.02520 -0.99777 -0.84944 -0.79910 -0.78003 -0.72494 -0.69625 -0.63831 -0.58615 -0.57546 -0.51305 -0.49195 -0.46791 -0.44727 -0.42535 -0.41815 -0.41066 -0.38197 -0.37642 -0.37189 -0.35147 -0.32697 -0.30958 -0.28526 -0.27692 -0.26604 -0.25203 -0.24552 -0.22228 -0.12749 -0.06703 -0.06148 -0.03616 -0.03443 0.02710 0.03389 0.03970 0.05072 0.05589 0.05661 0.08490 0.08915 0.09691 0.12342 0.13778 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0.10562 0.15150 -0.00393 -0.05090 -0.00894 0.00923 0.03048 0.01195 -0.00121 -0.02267 0.00755 0.00271 0.00260 -0.22206 0.00745 -0.01724 0.30492 -0.00580 -0.08336 -0.06322 -0.03871 -0.01786 0.01066 -0.03406 0.16137 -0.28689 0.17951 -0.81128 0.44710 -0.30066 -0.77941 -0.13211 0.66381 0.41071 0.02359 0.85966 -2.08260 -0.50559 0.82068 0.01678 0.00535 -1.19948 0.90242 -1.17769 -0.06078 -0.13215 0.94694 0.49206 -1.20008 0.02945 -0.03813 -0.96590 0.26145 -0.00422 -0.18137 -0.13359 0.41745 0.40250 1.38586 -0.06944 -3.81204 0.80716 -0.09851 0.16439 -0.16766 0.02491 -1.11778 -0.18168 0.08327 0.27258 0.52190 -0.76496 -1.49273 0.35919 1.87186 -0.31862 0.04771 0.84564 -3.56627 -2.97282 0.03158 -0.65448 -1.28999 -0.09623 -0.07123 0.10851 -0.00972 -0.15648 -0.01422 -0.05323 0.11549 -0.01546 -0.06342 0.00001 -0.00025 -0.00017 -0.00010 -0.00014 -0.00025 -0.00012 -0.00028 -0.00010 0.02125 -0.02166 0.00830 0.00111 -0.01917 0.03077 -0.00592 0.07197 0.11862 0.07185 -0.12146 0.05116 0.10063 0.10391 0.00816 -0.00847 -0.10526 0.00095 0.05104 -0.00234 0.00699 -0.02175 -0.00860 0.00999 0.00954 -0.01538 -0.00201 0.16013 -0.00901 -0.00126 0.00003 0.01795 -0.00167 0.01650 0.00985 -0.00040 0.00166 -0.00604 -0.01173 -0.00177 -0.01074 -0.06828 0.06709 0.06753 -0.02180 0.00961 0.05225 0.10686 -0.05477 -0.08035 0.00953 0.02707 0.00356 0.10873 0.11630 -0.02683 0.02401 -0.00200 0.02526 -0.00676 0.04616 -0.06248 0.06366 -0.01403 0.03494 0.01392 -0.03334 0.00194 -0.00407 0.03808 0.05619 -0.00516 -0.10166 0.03404 -0.08346 0.04586 0.00915 -0.01286 0.07662 0.03735 0.00079 0.06392 0.12007 0.02128 -0.13518 0.08396 0.37668 0.01072 -0.23641 0.09186 0.13366 -0.06631 0.12716 0.50459 0.16096 1.21987 0.37022 -0.22685 0.41179 0.01322 0.10161 -0.00670 0.02150 0.00356 -0.01001 0.00122 -0.00112 0.00281 -0.00509 0.01978 -0.00335 -0.00009 0.00117 0.00237 -0.00148 0.00076 0.00130 0.00062 0.00115 -0.00093 -0.00581 0.01764 -0.01453 0.00639 -0.00855 0.00676 -0.00964 0.02336 0.01506 0.01628 -0.02641 0.00159 0.07012 0.06131 0.00697 0.01439 -0.12565 0.00080 0.06080 0.00514 0.01478 -0.00644 -0.01135 0.01569 0.02081 -0.02672 -0.00352 0.25466 -0.01156 -0.00226 0.00252 0.04829 0.00434 0.03240 -0.01269 -0.00042 -0.07338 -0.10853 -0.09883 -0.02290 -0.08614 -0.55843 0.71603 0.01815 0.02279 0.30460 0.37102 0.84787 -0.06610 -0.72934 -0.27168 0.26409 0.07704 1.86080 1.12699 -0.20358 0.36772 -0.03245 0.45489 -0.24840 0.40997 -0.48618 0.54502 0.18027 -0.35711 -0.38359 -0.59323 -0.00500 -0.15076 0.55943 1.78245 -0.15753 -1.88501 0.27947 0.39425 0.33970 0.06651 0.07788 0.26268 0.13356 -1.05424 0.51750 0.11879 0.47187 0.89946 0.90269 -2.21919 -0.41365 -0.10613 -0.80083 -0.21843 0.50169 -0.40236 -1.48298 0.64004 -2.56061 -1.14729 0.57462 -1.65444 -0.01952 -0.34162 0.08294 -0.06605 -0.01610 0.10582 -0.06798 0.03616 -0.07934 0.02106 -0.11933 0.02788 0.00032 0.00006 0.00011 0.00011 -0.00019 0.00009 0.00002 0.00012 0.00003 0.08982 0.08241 -0.03986 0.02957 0.02367 -0.01153 -0.08270 0.05458 -0.03706 -0.16245 -0.11560 -0.03825 -0.05456 0.07327 0.00443 0.00575 0.00205 0.00238 0.06648 -0.02942 -0.01638 -0.11239 -0.00953 -0.00212 -0.01436 -0.01449 0.00219 -0.02847 -0.01032 -0.00549 -0.01262 0.00935 -0.01527 0.01084 -0.01674 0.00817 0.04403 0.03156 -0.00566 0.00143 -0.06855 -0.05685 -0.10014 -0.09254 0.07006 0.06984 0.02766 0.02619 0.10473 -0.02460 0.02240 0.12576 0.00194 -0.04497 -0.00471 0.00947 0.03679 -0.00542 -0.04926 0.09223 0.02742 -0.03242 -0.00547 0.00793 0.06630 0.02451 -0.02707 -0.01266 0.00028 -0.10751 -0.03631 0.00102 -0.03501 -0.00329 -0.06506 -0.26837 0.04744 0.02852 0.08822 -0.13399 -0.16661 -0.11931 -0.16507 -0.05683 -0.01781 0.22112 -0.12726 0.00248 -0.17477 0.37317 -0.00779 0.40164 0.78819 0.75205 0.33534 -0.42371 -0.00700 -0.00494 -0.08115 -0.63583 0.00983 0.02796 -0.00424 -0.00027 0.00928 0.00415 -0.00205 0.00536 -0.00410 -0.00789 -0.02729 0.00064 -0.00019 0.00010 -0.00032 0.00132 0.00012 0.00042 -0.00051 0.00019 -0.00763 -0.00517 -0.00010 0.00671 -0.00867 0.00214 -0.02806 0.01944 -0.02291 -0.09589 -0.05175 0.00890 -0.07726 0.04564 -0.00873 0.00585 -0.05391 -0.01381 0.04925 0.02057 -0.01122 -0.04003 -0.00070 -0.01619 -0.00632 -0.00938 0.00718 0.06311 -0.03472 0.00758 -0.02040 0.02471 -0.08490 0.02925 -0.08998 0.02685 0.21566 0.19926 0.00886 -0.00636 -0.36698 -0.29041 -0.54018 -0.62249 0.56038 0.36313 0.34190 0.20279 1.21786 -0.23673 0.19939 1.16317 0.00957 -0.41837 -0.35967 -0.00893 0.19246 0.02085 -0.13835 0.20749 -0.00810 -0.32101 -0.22023 -0.24613 -0.12031 0.73825 -0.19522 0.02921 -0.00426 -0.03868 -0.27801 0.03391 0.39184 0.03024 -0.30372 -0.29771 -0.46219 0.22578 0.39371 0.37638 0.42654 0.52273 0.46671 0.41572 -0.15146 -0.84934 -0.54247 -0.05234 -0.42652 0.14851 -0.32577 -3.11620 0.39876 -1.82701 0.41664 0.95343 0.26532 -0.26852 0.11763 0.38347 -0.21757 -0.13137 -0.01571 0.00141 -0.03720 -0.04861 0.00611 -0.01369 0.03397 -0.00915 -0.02370 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21400 0.79571 1.39393 0.90975 1.35811 0.50936 0.14379 0.53469 0.02718 0.00941 0.01930 1.21330 0.79595 1.02049 1.28849 1.36371 0.22425 0.44609 0.54309 0.01113 0.02249 0.01764 1.13220 0.85952 0.94458 0.88121 1.00700 1.23152 1.25515 0.18406 0.39630 0.48954 1.13245 0.85924 0.96893 0.86701 1.13040 1.29498 0.97291 0.24058 0.40191 0.36805 1.17420 0.81396 0.75429 0.36676 0.92859 0.91154 0.83849 -0.09750 -0.21817 0.25334 1.17436 0.81381 0.77610 0.27145 0.83464 0.92822 0.80702 0.00104 -0.09022 0.15599 1.17434 0.81395 0.75416 0.53979 0.91354 0.95875 0.75947 -0.00445 0.19422 0.21031 1.17436 0.81397 0.73769 0.71485 0.94316 0.80032 0.85028 0.12412 -0.06003 0.28827 1.17438 0.81404 0.74197 0.66061 0.82752 0.91598 0.84472 -0.03774 0.04259 0.27878 1.17438 0.81397 0.76004 0.49537 0.94535 0.92124 0.75870 0.09060 -0.02729 0.18349 1.17455 0.81389 0.79552 0.45949 0.87434 0.97826 0.67102 0.09375 0.15067 0.15471 0.51373 0.22711 0.51077 0.21052 0.51672 0.28236 0.46897 0.14651 1.4842 -2.0329 -0.3683 2.5439 -88.1027 -78.3765 -82.8345 3.0308 1.1242 -0.2438 -4.9981 4.7281 0.2700 3.0308 1.1242 -0.2438 -74.5401 -58.0493 0.3126 -28.8699 -2.2966 -2.9437 -40.4424 -15.5509 0.0869 0.7777 -2043.4105 -1538.9832 -99.0227 46.2868 7.5356 131.0294 0.3384 -0.6905 0.1306 -617.9216 -356.7248 -303.8093 -2.1966 0.0914 38.9913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8816999999999 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.803086 0.000000 3.101404 6.164305 0.000000 5.553520 6.601818 2.566871 0.000000 4.255756 4.251350 2.448848 2.408641 0.000000 2.913492 4.799374 1.365054 2.854292 1.442158 0.000000 4.784274 2.920393 3.742638 3.686594 1.423987 2.490585 0.000000 1.941285 4.241545 2.418491 4.275035 2.459748 1.423349 2.843007 0.000000 4.241372 1.957994 4.206708 4.840806 2.433600 2.841671 1.397428 2.445155 0.000000 2.910550 2.920069 3.702740 5.088298 2.827299 2.459820 2.454339 1.405279 1.420189 0.000000 5.406102 5.419489 2.858944 1.282469 1.459209 2.497058 2.503819 3.789405 3.773716 4.286416 0.000000 5.879006 3.041595 4.627478 4.003589 2.183159 3.478290 1.094751 3.937728 2.176267 3.452046 2.723430 0.000000 3.009879 3.015127 4.582870 6.160672 3.920346 3.447309 3.441083 2.167239 2.186229 1.093056 5.379471 4.352434 0.000000 6.396473 5.451352 3.967555 2.068647 2.206044 3.489077 2.709647 4.662775 4.101149 4.909428 1.110004 2.462018 5.984514 0.000000 4.132788 6.566047 1.032336 1.638926 2.446643 1.947794 3.864699 3.263375 4.632623 4.407613 2.283609 4.564698 5.378820 3.364807 0.000000 0.6535747 0.3271335 0.2180121 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= 119 119 119 119 119 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2628 NPrTT= 13093 LenC2= 2567 LenP2D= 9412. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 5.41D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -445.645914083135 -445.640675634200 0.005238448934 -445.764278761458 -0.123603127257 -445.770287368065 -0.006008606608 -445.799117614135 -0.028830246069 -445.800304393908 -0.001186779774 -445.800411510161 -0.000107116253 -445.800422765109 -0.000011254948 -445.800423078852 -0.000000313742 -445.800423155710 -0.000000076859 -445.800423167615 -0.000000011904 -445.800423168267 -0.000000000653 -445.800423168336 -0.000000000069 -445.800423168351 -0.000000000015 -445.800423168340 0.000000000011 -445.800423168 15 4.267861471277e+02 -2.066603493419e+03 6.760329440638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27378111. IVT= 63460 IEndB= 63460 NGot= 2818572288 MDV= 2792151399 LenX= 2792151399 LenY= 2792136558 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.83917261e-01 -7.99811524e-01 -1.44919718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.003541922 0.017363845 -0.000068246 0.022774062 -0.010651586 -0.000034718 0.022869058 0.041045943 0.001235231 -0.055652529 0.017349231 -0.004104173 0.002436526 -0.023706266 -0.000932793 -0.025337567 0.016504403 -0.001317754 0.013956934 -0.011551596 -0.000364735 0.009908103 0.002501391 0.001627302 -0.013234666 -0.005670568 0.000204357 0.008070652 0.008909852 0.000423602 0.039080370 -0.017271421 0.001166186 -0.000602393 -0.005362064 0.000021222 0.002504449 0.003069834 -0.000111416 0.002917114 -0.006846180 0.000912390 -0.026148194 -0.025684819 0.001343543 0.055652529 0.016408760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.813467582284 -445.813510994311 -0.000043412026 -445.813500343650 0.000010650661 -445.813514104889 -0.000013761239 -445.813514551309 -0.000000446420 -445.813514591598 -0.000000040289 -445.813514604030 -0.000000012431 -445.813514604901 -0.000000000871 -445.813514604995 -0.000000000094 -445.813514605010 -0.000000000015 -445.813514605018 -0.000000000008 -445.813514605 11 4.260923036173e+02 -2.049852241548e+03 6.680794381926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27377236. IVT= 63460 IEndB= 63460 NGot= 2818572288 MDV= 2792151399 LenX= 2792151399 LenY= 2792136558 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= 7260 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 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 -18.813260 -18.805127 -10.022884 -10.019440 -9.991752 -9.991417 -9.962798 -9.962743 -9.960300 -1.013575 -0.981820 -0.839148 -0.788281 -0.771151 -0.723641 -0.694240 -0.638780 -0.582972 -0.570725 -0.508494 -0.489434 -0.464101 -0.443951 -0.418760 -0.417819 -0.410834 -0.375159 -0.372861 -0.372323 -0.348657 -0.334321 -0.306251 -0.283387 -0.276571 -0.266736 -0.253790 -0.250910 -0.225107 -0.137414 -0.079378 -0.072189 -0.050026 -0.044916 0.027355 0.033780 0.039074 0.046630 0.054565 0.056248 0.072250 0.083527 0.088506 0.115836 0.123912 0.149821 0.174547 0.189812 0.211139 0.217481 0.222174 0.232146 0.274670 0.283810 0.307940 0.321097 0.326471 0.332414 0.336779 0.338704 0.361091 0.371058 0.376871 0.384236 0.386661 0.393031 0.410139 0.413435 0.434210 0.438945 0.444770 0.466598 0.469776 0.488615 0.493885 0.508729 0.538638 0.577049 0.603747 0.668613 0.669843 0.711888 0.720337 0.726697 0.757114 0.806047 0.872698 0.901376 0.928899 0.938216 0.954866 1.009610 1.039727 1.055279 1.087706 1.143575 1.228599 1.330940 1.615687 1.732480 7.124009 8.052758 22.213402 22.452310 22.500518 22.548707 22.610402 22.644464 22.732105 41.481753 41.516326 29.115476 29.117446 15.955661 15.955367 15.957113 15.956160 15.953813 15.953755 15.954037 2.469230 2.728931 1.428374 0.871706 1.097870 1.284938 1.547354 1.680819 1.415053 1.716065 1.634211 1.368969 1.491706 1.395421 1.182926 1.181774 2.157513 1.343183 1.570754 1.469881 1.342458 2.058583 1.086493 1.195085 0.761227 0.788513 1.020153 2.370595 1.467538 1.856910 1.472369 1.619657 1.450205 1.708228 0.315001 0.354633 0.549688 0.552957 0.374226 0.208644 1.777790 1.386213 1.222522 1.456613 1.793214 1.489643 1.449431 0.955140 1.435396 1.544695 2.276217 1.265618 1.500133 1.303094 1.215286 1.478181 1.406706 2.456752 2.439581 1.371847 1.702051 1.448010 2.265923 1.491848 1.922947 2.227335 1.579403 1.391274 1.184310 2.461301 1.203573 1.024250 1.645333 1.484459 2.512474 1.957080 2.752962 3.020875 1.966265 2.552222 2.581255 2.231697 2.665624 2.317385 2.147718 1.999336 2.846729 2.858695 2.759252 3.043596 2.959726 2.850784 2.794863 2.876164 2.954006 2.692301 2.622825 2.843328 5.106272 5.142091 3.289196 3.513545 57.399064 57.400708 57.394983 57.404055 57.390842 57.391732 57.381160 105.844644 105.845507 4.260923036173D+02 PT570.200S 2017-04-14T09:38:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O O C C C C C C C H H H H 0.084771 0.053374 -0.381091 -0.236470 0.274504 0.327591 -0.314103 -0.387006 -0.262850 -0.115853 -0.166192 0.259165 0.278712 0.200926 0.384523 0.00000 -9.99142 -9.96280 -9.96274 -9.96030 -1.01357 -0.98182 -0.83915 -0.78828 -0.77115 -0.72364 -0.69424 -0.63878 -0.58297 -0.57073 -0.50849 -0.48943 -0.46410 -0.44395 -0.41876 -0.41782 -0.41083 -0.37516 -0.37286 -0.37232 -0.34866 -0.33432 -0.30625 -0.28339 -0.27657 -0.26674 -0.25379 -0.25091 -0.22511 -0.13741 -0.07938 -0.07219 -0.05003 -0.04492 0.02736 0.03378 0.03907 0.04663 0.05457 0.05625 0.07225 0.08353 0.08851 0.11584 0.12391 0.14982 0.17455 0.18981 0.21114 0.21748 0.22217 0.23215 0.27467 0.28381 0.30794 0.32110 0.32647 0.33241 0.33678 0.33870 0.36109 0.37106 0.37687 0.38424 0.38666 0.39303 0.41014 0.41343 0.43421 0.43894 0.44477 0.46660 0.46978 0.48861 0.49388 0.50873 0.53864 0.57705 0.60375 0.66861 0.66984 0.71189 0.72034 0.72670 0.75711 0.80605 0.87270 0.90138 0.92890 0.93822 0.95487 1.00961 1.03973 1.05528 1.08771 1.14358 1.22860 1.33094 1.61569 1.73248 7.12401 8.05276 22.21340 22.45231 22.50052 22.54871 22.61040 22.64446 22.73210 41.48175 41.51633 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 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 -18.81326 -18.80513 -10.02288 -10.01944 -9.99175 -9.99142 -9.96280 -9.96274 -9.96030 -1.01357 -0.98182 -0.83915 -0.78828 -0.77115 -0.72364 -0.69424 -0.63878 -0.58297 -0.57073 -0.50849 -0.48943 -0.46410 -0.44395 -0.41876 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21548 0.78962 1.39069 0.90097 1.35810 0.51546 0.15272 0.54123 0.02668 0.00919 0.01933 1.21524 0.78835 1.00143 1.29111 1.36359 0.23230 0.46450 0.55305 0.01067 0.02224 0.01870 1.13231 0.85939 0.95057 0.90112 1.00371 1.20879 1.24159 0.19551 0.38782 0.48895 1.13253 0.85920 0.96949 0.89140 1.10896 1.26628 0.99236 0.26892 0.39831 0.38930 1.17426 0.81404 0.75139 0.40118 0.91341 0.89037 0.83678 -0.10288 -0.21643 0.26451 1.17443 0.81386 0.77481 0.32295 0.83428 0.91115 0.78595 -0.00457 -0.07346 0.16428 1.17438 0.81399 0.75426 0.55478 0.90106 0.95478 0.75811 0.00391 0.18074 0.21407 1.17445 0.81399 0.73894 0.71900 0.93034 0.77858 0.84124 0.10968 -0.02841 0.28644 1.17447 0.81406 0.74289 0.66923 0.80253 0.89970 0.83932 -0.01595 0.02570 0.27316 1.17442 0.81401 0.76084 0.51650 0.94203 0.91066 0.75145 0.09744 -0.03244 0.18998 1.17462 0.81393 0.79331 0.48492 0.85936 0.96904 0.66164 0.08575 0.14471 0.16653 0.50934 0.23050 0.50748 0.21471 0.51137 0.27767 0.43863 0.17471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O O C C C C C C C H H H H 0.080539 0.038812 -0.369765 -0.276739 0.273371 0.296310 -0.310076 -0.364243 -0.225118 -0.124886 -0.153809 0.260164 0.277814 0.210961 0.386663 0.00000 5.83347390e-01 -8.48446886e-01 1.00359878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4827 -2.1565 0.0255 2.6172 -89.1751 -78.1414 -83.6448 3.4151 -0.0806 0.0477 -5.5213 5.5124 0.0089 3.4151 -0.0806 0.0477 -74.9659 -62.3122 2.3493 -30.8993 -2.8372 1.2484 -41.1021 -16.2407 0.9111 0.0265 -2138.9086 -1576.2967 -100.8565 61.7311 -9.4712 147.0819 5.2855 -9.4540 5.7888 -640.3853 -374.4237 -313.5416 1.0512 -3.2324 43.9925 0 -445.8135146 5.743E-9 1.712E-4 -4.1049767,4.0983227,0.006654,2.5390532,-0.0599377,0.0354726 C01 [X(C7H4Br2O2)] 0.5833474 -0.8484469 0.010036 @ -0.000002793 0.000019166 -0.000015525 -0.000061652 0.000026265 0.000008987 0.000302823 0.000234973 0.000064163 -0.000174483 0.000251193 -0.000070758 -0.000004185 -0.000174559 0.000163204 0.000056797 0.000165008 -0.000074282 -0.000266079 0.000048499 -0.000058658 0.000017976 0.000169518 -0.000028411 0.000532714 -0.000196348 -0.000018446 -0.000265021 0.000013389 0.000032366 0.000197064 -0.000158504 -0.000006921 0.000046112 -0.000072597 0.000013088 0.000061246 0.000044624 -0.000014414 0.000091009 -0.000056034 -0.000009637 -0.000531529 -0.000314591 0.000015244 275.8816999999999 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000007024 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.8816999999999 0 1 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20204.inp" -scrdir="/scratch/" chk=000007024-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000574 0.000195 0.005571 0.002126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.815614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.8669752076 120 270 120 38 38 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8816999999999 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.803087 0.000000 3.101404 6.164305 0.000000 5.553521 6.601818 2.566871 0.000000 4.255756 4.251350 2.448848 2.408641 0.000000 2.913492 4.799374 1.365054 2.854293 1.442159 0.000000 4.784273 2.920394 3.742638 3.686594 1.423987 2.490584 0.000000 1.941285 4.241545 2.418491 4.275035 2.459748 1.423349 2.843007 0.000000 4.241372 1.957994 4.206708 4.840807 2.433600 2.841671 1.397429 2.445155 0.000000 2.910551 2.920068 3.702740 5.088299 2.827299 2.459820 2.454339 1.405280 1.420188 0.000000 5.406103 5.419489 2.858944 1.282470 1.459209 2.497059 2.503818 3.789404 3.773715 4.286416 0.000000 5.879006 3.041594 4.627478 4.003589 2.183158 3.478290 1.094751 3.937728 2.176268 3.452045 2.723429 0.000000 3.009880 3.015127 4.582871 6.160673 3.920347 3.447310 3.441083 2.167239 2.186229 1.093056 5.379471 4.352434 0.000000 6.396473 5.451352 3.967555 2.068648 2.206045 3.489078 2.709646 4.662774 4.101149 4.909428 1.110004 2.462018 5.984514 0.000000 4.132788 6.566048 1.032335 1.638926 2.446643 1.947794 3.864699 3.263375 4.632624 4.407614 2.283610 4.564698 5.378821 3.364807 0.000000 C7H4Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8816999999999 AuxInfo=1/0/N:7,10,11,5,9,8,6,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15BrBrOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s3s5;s5;s1s6;s2s7;s8s9;s4s5;s7;s10;s11;s3;/rC:;;;;;;;;;;;;;;; 0.6535746 0.3271334 0.2180121 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= 2628 NPrTT= 13093 LenC2= 2567 LenP2D= 9412. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 5.41D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 120 120 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -445.671630027151 -445.645029813790 0.026600213361 -445.769642111795 -0.124612298004 -445.771900166855 -0.002258055061 -445.811192393166 -0.039292226311 -445.813220483374 -0.002028090208 -445.813409070682 -0.000188587307 -445.813449435590 -0.000040364909 -445.813455203978 -0.000005768388 -445.813455606484 -0.000000402506 -445.813455625466 -0.000000018982 -445.813455627857 -0.000000002391 -445.813455628507 -0.000000000649 -445.813455628526 -0.000000000019 -445.813455628522 0.000000000004 -445.813455629 15 4.260921853722e+02 -2.049851925297e+03 6.680793090892e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27377428. IVT= 63652 IEndB= 63652 NGot= 2818572288 MDV= 2792151207 LenX= 2792151207 LenY= 2792136366 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572014 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27364590. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.49D-15 2.08D-09 XBig12= 4.41D+02 1.14D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.49D-15 2.08D-09 XBig12= 1.40D+02 2.36D+00. 45 vectors produced by pass 2 Test12= 6.49D-15 2.08D-09 XBig12= 1.56D+00 3.56D-01. 45 vectors produced by pass 3 Test12= 6.49D-15 2.08D-09 XBig12= 3.18D-03 1.03D-02. 44 vectors produced by pass 4 Test12= 6.49D-15 2.08D-09 XBig12= 8.74D-07 1.28D-04. 11 vectors produced by pass 5 Test12= 6.49D-15 2.08D-09 XBig12= 8.61D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 6.49D-15 2.08D-09 XBig12= 9.22D-15 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.371 -2.775 146.371 -0.011 -0.015 38.602 344.233 -15.081 303.503 -0.044 -0.059 53.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.400S 2017-04-14T09:39:19.000+02:00 -18.81326 -18.80513 -10.02289 -10.01945 -9.99175 -9.99142 -9.96281 -9.96275 -9.96030 -1.01358 -0.98182 -0.83915 -0.78828 -0.77115 -0.72364 -0.69424 -0.63878 -0.58297 -0.57073 -0.50850 -0.48943 -0.46410 -0.44395 -0.41877 -0.41782 -0.41084 -0.37516 -0.37286 -0.37233 -0.34866 -0.33432 -0.30625 -0.28339 -0.27654 -0.26674 -0.25379 -0.25091 -0.22511 -0.13742 -0.07939 -0.07219 -0.05003 -0.04492 0.02733 0.03376 0.03903 0.04661 0.05454 0.05620 0.07225 0.08350 0.08850 0.11584 0.12391 0.14982 0.17455 0.18981 0.21114 0.21747 0.22216 0.23209 0.27467 0.28364 0.30790 0.32101 0.32649 0.33241 0.33680 0.33870 0.36114 0.37104 0.37685 0.38424 0.38661 0.39303 0.41006 0.41344 0.43421 0.43888 0.44484 0.46656 0.46978 0.48863 0.49388 0.50870 0.53863 0.57705 0.60379 0.66865 0.66983 0.71190 0.72033 0.72671 0.75713 0.80607 0.87267 0.90138 0.92888 0.93818 0.95481 1.00964 1.03972 1.05528 1.08766 1.14354 1.22859 1.33090 1.61568 1.73249 7.12399 8.05271 22.21340 22.45231 22.50051 22.54870 22.61040 22.64446 22.73210 41.48175 41.51633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O O C C C C C C C H H H H 0.080469 0.038841 -0.369749 -0.276707 0.273474 0.296191 -0.310052 -0.364268 -0.225008 -0.124955 -0.153856 0.260181 0.277833 0.210946 0.386661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C C C C C 0.080469 0.038841 0.016912 -0.276707 0.273474 0.296191 -0.049871 -0.364268 -0.225008 0.152878 0.057090 0.00000 1.00666104e+00 2.17446653e-01 -2.61835858e-04 1.68371102e+02 -2.77535753e+00 1.46370637e+02 -1.09145114e-02 -1.52338030e-02 3.86023339e+01 -5.8785 -4.9727 -0.0006 -0.0006 -0.0004 4.5861 99.0984 101.5426 117.4700 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 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 99.0981 101.5418 117.4686 156.2029 175.2093 249.7897 290.3267 296.9423 325.3952 342.2009 430.1540 485.8415 494.7796 557.1282 654.4765 686.9494 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