Gaussian 09 GINC-KIMIK2158 CBGUSER 000154478 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 623.5524000000004 0 1 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31044.inp" -scrdir="/scratch/" chk=000154478.chk nprocshared=12 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 000154478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 16 17 17 9 11 13 14 15 18 8 9 10 11 12 13 14 19 16 17 20 15 15 18 21 18 22 1.9205 1.9009 1.9217 1.9053 1.9203 1.8902 1.4506 1.3959 1.3955 1.3949 1.3948 1.3949 1.3949 1.0891 1.3949 1.3948 1.0877 1.395 1.3948 1.3949 1.0879 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 17 3 3 9 4 4 10 5 5 13 11 11 18 12 12 18 6 6 16 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 16 16 17 20 20 9 15 15 10 15 15 13 14 14 18 21 21 18 22 22 16 17 17 122.8382 117.2915 119.8703 122.0399 117.9533 120.0068 118.2371 121.6977 120.0651 120.0728 119.8316 120.0956 122.2251 117.7751 119.9999 119.9936 121.1182 118.8882 119.786 120.2224 119.9916 116.0372 123.9606 120.0021 120.9142 119.0876 119.9981 119.9914 120.2011 119.8075 120.0053 119.0707 120.924 120.0453 119.9516 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 3 3 9 9 4 4 10 10 11 11 21 21 12 12 22 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 16 2 16 17 20 17 20 3 15 3 15 4 15 4 15 18 21 18 21 18 22 18 22 5 14 5 14 5 13 5 13 6 17 6 17 6 16 6 16 89.972 -90.0182 -90.0101 89.9997 0.0537 -179.9989 -179.9646 -0.0172 179.9902 -0.0168 0.0075 -179.9995 0.041 -179.9899 -179.9691 0.0001 179.9856 -0.0124 -0.0048 179.9972 -0.0558 179.9639 179.9987 0.0184 179.9187 0.001 -0.0743 -179.9919 179.9751 -0.0241 0.0045 -179.9946 0.0048 179.9945 -179.9971 -0.0075 -0.0994 -179.99 179.8808 -0.0098 0.1967 -179.9107 -179.8925 0.0001 -179.9545 -0.0045 0.0447 179.9947 179.9498 -0.0001 -0.0396 -179.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5874 LenP2D= 19764. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 4.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.01913 0.01943 0.02070 0.02141 0.02153 0.02154 0.02154 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02164 0.02188 0.13597 0.16001 0.16005 0.16074 0.16367 0.17347 0.17434 0.17990 0.18307 0.18444 0.21639 0.22536 0.23584 0.24571 0.24777 0.24967 0.24994 0.25000 0.25001 0.25035 0.25137 0.26727 0.29225 0.32662 0.34975 0.35075 0.35225 0.35395 0.40270 0.42203 0.42634 0.42940 0.44635 0.46201 0.46450 0.46571 0.46674 0.47062 0.48991 0.50455 0.53331 RFO step: Lambda=-1.92578990D-07. 1 2 0.00155877 0.00000091 0.00000056 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D52 3.67846 3.69771 3.67136 3.68393 3.66561 3.70063 2.83097 2.68303 2.67053 2.67875 2.68255 2.68455 2.65998 2.06519 2.66751 2.66567 2.06926 2.69402 2.67835 2.66412 2.06421 2.66379 2.06545 2.14647 2.06674 2.06962 2.14892 2.08234 2.05137 2.05972 2.11493 2.10853 2.11343 2.07966 2.09006 2.09772 2.05499 2.13047 2.12579 2.07292 2.08445 2.09455 2.09437 2.09427 2.04254 2.13442 2.10622 2.11039 2.09853 2.07427 2.06637 2.10467 2.11214 2.07100 2.10392 2.10826 2.07564 2.08621 2.12133 1.54030 -1.63813 -1.63035 1.47440 -0.01852 3.12023 -3.13101 0.00774 -3.12060 0.02924 -0.00676 -3.14011 -0.02581 3.11435 -3.13118 0.00898 -3.11599 0.03413 -0.00919 3.14093 -0.00341 3.13512 3.14112 -0.00354 -3.14003 0.00154 -0.00673 3.13484 3.13722 -0.00289 -0.00297 3.14011 0.00340 -3.13693 3.13641 -0.00392 -0.00294 3.13675 -3.14147 -0.00177 0.00087 -3.13884 -3.14069 0.00278 3.14130 -0.00322 -0.00179 3.13687 -3.14153 0.00301 -0.00120 -3.13985 -0.00003 -0.00001 0.00000 -0.00007 0.00002 -0.00004 0.00010 -0.00004 -0.00006 0.00010 -0.00009 0.00010 -0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00007 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00008 0.00004 0.00004 -0.00008 0.00010 -0.00001 -0.00004 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00007 -0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00003 -0.00004 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00033 0.00000 -0.00038 0.00023 -0.00054 0.00027 -0.00005 -0.00013 0.00012 -0.00022 0.00004 0.00000 0.00006 -0.00007 -0.00006 0.00005 -0.00017 0.00007 -0.00004 0.00005 0.00011 0.00000 -0.00015 0.00004 0.00011 -0.00028 0.00022 0.00005 -0.00004 0.00012 -0.00008 0.00006 -0.00004 -0.00003 0.00010 0.00014 -0.00024 0.00009 -0.00006 -0.00003 0.00006 0.00004 -0.00009 0.00000 0.00025 -0.00025 -0.00003 -0.00022 0.00025 0.00032 -0.00019 -0.00013 0.00004 -0.00014 0.00009 0.00011 0.00015 -0.00026 -0.00132 -0.00133 -0.00126 -0.00127 0.00052 0.00021 0.00046 0.00016 -0.00025 -0.00015 -0.00020 -0.00010 0.00023 0.00003 0.00024 0.00003 -0.00008 -0.00001 -0.00010 -0.00002 -0.00030 -0.00033 0.00002 -0.00001 0.00003 0.00010 -0.00008 -0.00001 -0.00016 -0.00010 0.00004 0.00009 0.00009 -0.00001 0.00001 -0.00009 -0.00017 -0.00012 -0.00014 -0.00009 0.00018 0.00012 0.00010 0.00005 -0.00011 -0.00005 -0.00016 -0.00010 0.00005 -0.00001 0.00015 0.00009 -0.00003 0.00015 -0.00003 -0.00004 -0.00004 0.00022 0.00001 0.00001 -0.00001 0.00016 -0.00003 0.00016 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00009 0.00004 0.00005 -0.00006 0.00014 -0.00009 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00008 0.00009 -0.00012 0.00003 0.00015 -0.00009 -0.00006 0.00019 -0.00014 -0.00005 -0.00007 -0.00002 0.00009 -0.00014 0.00003 0.00011 -0.00011 0.00011 0.00000 -0.00012 -0.00004 0.00016 -0.00082 -0.00094 -0.00083 -0.00095 0.00028 0.00021 0.00029 0.00022 -0.00012 -0.00004 -0.00013 -0.00005 0.00003 -0.00005 0.00014 0.00006 0.00012 0.00019 0.00001 0.00007 -0.00018 -0.00020 -0.00011 -0.00012 -0.00001 -0.00005 -0.00008 -0.00013 -0.00016 -0.00011 -0.00008 -0.00003 -0.00006 0.00002 -0.00012 -0.00005 -0.00009 -0.00007 -0.00008 -0.00006 0.00012 0.00010 0.00017 0.00015 -0.00003 0.00003 -0.00008 -0.00002 0.00009 0.00004 0.00002 -0.00004 -0.00016 -0.00018 -0.00003 -0.00043 0.00020 -0.00032 0.00028 -0.00004 -0.00014 0.00028 -0.00024 0.00020 -0.00001 0.00006 -0.00011 -0.00003 0.00007 -0.00018 0.00009 0.00001 0.00005 0.00006 0.00000 -0.00024 0.00008 0.00016 -0.00033 0.00037 -0.00004 -0.00002 0.00014 -0.00012 0.00008 -0.00005 -0.00003 0.00007 0.00008 -0.00016 0.00017 -0.00017 0.00000 0.00021 -0.00005 -0.00015 0.00019 0.00011 -0.00030 -0.00010 -0.00024 0.00034 0.00019 -0.00017 -0.00002 -0.00007 -0.00002 0.00010 -0.00001 0.00011 -0.00010 -0.00214 -0.00227 -0.00209 -0.00222 0.00079 0.00042 0.00075 0.00037 -0.00037 -0.00019 -0.00033 -0.00015 0.00026 -0.00002 0.00038 0.00010 0.00004 0.00018 -0.00009 0.00005 -0.00048 -0.00053 -0.00010 -0.00014 0.00002 0.00004 -0.00016 -0.00014 -0.00032 -0.00021 -0.00004 0.00006 0.00003 0.00001 -0.00011 -0.00014 -0.00026 -0.00019 -0.00022 -0.00015 0.00030 0.00022 0.00027 0.00020 -0.00013 -0.00002 -0.00024 -0.00013 0.00014 0.00003 0.00017 0.00005 3.67830 3.69753 3.67133 3.68350 3.66581 3.70031 2.83125 2.68299 2.67039 2.67903 2.68231 2.68475 2.65998 2.06525 2.66740 2.66565 2.06934 2.69383 2.67844 2.66413 2.06426 2.66385 2.06544 2.14623 2.06682 2.06978 2.14859 2.08270 2.05133 2.05970 2.11507 2.10841 2.11351 2.07961 2.09003 2.09780 2.05507 2.13031 2.12596 2.07275 2.08444 2.09475 2.09431 2.09411 2.04273 2.13453 2.10592 2.11029 2.09829 2.07461 2.06656 2.10451 2.11212 2.07093 2.10390 2.10836 2.07563 2.08632 2.12123 1.53816 -1.64040 -1.63244 1.47218 -0.01772 3.12065 -3.13026 0.00811 -3.12096 0.02905 -0.00708 -3.14025 -0.02555 3.11433 -3.13080 0.00908 -3.11595 0.03431 -0.00928 3.14098 -0.00389 3.13459 3.14102 -0.00368 -3.14001 0.00158 -0.00689 3.13470 3.13690 -0.00310 -0.00302 3.14017 0.00343 -3.13692 3.13630 -0.00406 -0.00320 3.13656 3.14150 -0.00192 0.00117 -3.13861 -3.14042 0.00298 3.14117 -0.00325 -0.00203 3.13675 -3.14139 0.00304 -0.00104 -3.13979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000033 0.006139 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891613e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 16 17 17 9 11 13 14 15 18 8 9 10 11 12 13 14 19 16 17 20 15 15 18 21 18 22 1.9466 1.9567 1.9428 1.9495 1.9398 1.9583 1.4981 1.4198 1.4132 1.4175 1.4195 1.4206 1.4076 1.0929 1.4116 1.4106 1.095 1.4256 1.4173 1.4098 1.0923 1.4096 1.093 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 17 3 3 9 4 4 10 5 5 13 11 11 18 12 12 18 6 6 16 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 16 16 17 20 20 9 15 15 10 15 15 13 14 14 18 21 21 18 22 22 16 17 17 122.9837 118.4156 118.5804 123.1242 119.309 117.5348 118.0132 121.1766 120.81 121.0907 119.1559 119.7517 120.1908 117.7421 122.067 121.7986 118.7696 119.43 120.0087 119.9984 119.9927 117.029 122.2933 120.6777 120.9162 120.2367 118.847 118.3943 120.5888 121.0168 118.6598 120.5458 120.7944 118.9255 119.5311 121.5432 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 3 3 9 9 4 4 10 10 11 11 21 21 12 12 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 16 2 16 17 20 17 20 3 15 3 15 4 15 4 15 18 21 18 21 18 22 18 22 5 14 5 14 5 13 5 13 6 17 6 17 6 16 6 88.2525 -93.8582 -93.4123 84.4771 -1.0609 178.7763 -179.3936 0.4436 -178.797 1.6754 -0.3871 -179.9148 -1.4788 178.4391 -179.4032 0.5147 -178.533 1.9556 -0.5264 179.9623 -0.1952 179.629 179.9728 -0.203 -179.9105 0.0881 -0.3856 179.613 179.7494 -0.1653 -0.1705 179.9149 0.195 -179.7327 179.7032 -0.2245 -0.1685 179.7227 180.0073 -0.1016 0.0499 -179.842 -179.9486 0.1595 179.9832 -0.1847 -0.1025 179.7296 -179.9963 0.1725 -0.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 623.5524000000004 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-0.65954 -0.12259 0.19139 -0.19006 -0.00104 -1.30191 -0.25834 0.02356 0.34366 0.63135 1.44078 0.64273 -0.78537 -0.78986 -0.05406 -0.49639 -0.40108 0.32780 0.30002 -0.26429 -0.27574 0.26429 0.86013 -0.17064 0.12213 -0.20791 0.45358 0.37444 1.06234 -0.20298 0.79744 0.31709 -0.31803 -0.29043 -0.01745 0.06737 1.05131 0.06126 1.23017 0.33557 0.29378 -1.69340 3.00769 -0.15754 0.32061 0.83428 -0.25437 0.22112 -0.26378 -0.57670 0.99471 -0.39288 -0.14812 -0.09350 -1.47320 0.46460 -0.13637 0.76019 0.86840 0.11409 -0.47156 0.16785 -3.27514 -1.18817 1.27432 0.23917 -3.17158 0.12973 -0.53278 0.25591 0.53088 0.33825 -0.14050 -0.04484 -0.05568 -0.11380 -0.06324 -0.08336 0.11001 -0.02079 -0.00805 -0.03149 -0.00081 0.07345 -0.00464 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21523 0.79644 1.26754 1.03348 1.35658 0.41178 0.23618 0.52689 0.01166 0.01392 0.01691 1.21381 0.79930 1.30894 1.35937 1.00363 0.44920 0.52904 0.21285 0.01943 0.01752 0.01419 1.21619 0.79457 1.25965 1.03483 1.35570 0.41238 0.24306 0.53515 0.00306 0.00228 0.01589 1.21483 0.79536 1.32426 0.97861 1.35867 0.45953 0.19686 0.53668 0.01808 0.00816 0.01650 1.21588 0.79365 0.90133 1.39274 1.35605 0.14051 0.51079 0.53637 0.00470 0.00508 0.01549 1.21327 0.79423 0.93290 1.35935 1.38098 0.14779 0.54094 0.52261 0.00945 0.01743 0.02552 1.17426 0.81374 0.75546 0.36771 0.92908 0.91598 0.79819 -0.07595 -0.31042 0.22030 1.17424 0.81376 0.75204 0.39410 0.91806 0.81077 0.92186 -0.11897 0.22787 -0.27504 1.17441 0.81377 0.73224 0.76221 0.89717 0.82951 0.84331 0.05701 0.03246 0.26560 1.17434 0.81386 0.75481 0.51835 0.90974 0.94597 0.77918 0.04132 0.17607 0.20297 1.17442 0.81378 0.73798 0.74878 0.92104 0.82851 0.82097 0.11482 0.27929 -0.03370 1.17436 0.81395 0.75614 0.52292 0.92859 0.76459 0.93658 0.05880 0.21925 0.14926 1.17439 0.81388 0.73392 0.69728 0.89500 0.83301 0.84774 -0.06065 -0.06757 0.24467 1.17441 0.81391 0.73920 0.67825 0.92117 0.81816 0.83542 0.03336 -0.10194 0.25904 1.17439 0.81390 0.73217 0.72722 0.79873 0.92547 0.85172 -0.02076 -0.06488 0.24429 1.17433 0.81396 0.75522 0.49847 0.91462 0.78271 0.94225 -0.04203 0.19363 0.08368 1.17435 0.81405 0.75527 0.50644 0.92434 0.77091 0.93901 -0.03071 0.21412 0.10730 1.17444 0.81400 0.74617 0.67174 0.79545 0.82202 0.95480 -0.07276 0.27396 0.07414 0.51150 0.20255 0.51552 0.21894 0.51200 0.21454 0.51538 0.22579 -1.0829 0.6640 -1.2003 1.7477 -160.8892 -157.6544 -154.5582 -0.4668 1.3991 -0.2757 -3.1886 0.0462 3.1424 -0.4668 1.3991 -0.2757 -108.6574 38.3419 -56.4642 -29.1205 8.2066 -13.9547 -60.3250 14.6954 -17.0962 -0.3327 -9615.7615 -2449.7376 -1072.0743 -31.6068 40.0484 1.1463 -10.7363 83.6456 -6.2661 -2055.1685 -1815.3054 -650.8845 -1.5084 15.3734 -7.8794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623.5524000000004 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186870 0.000000 3.399996 6.092385 0.000000 6.712187 6.155097 5.875068 0.000000 5.865488 6.897873 3.393633 3.435749 0.000000 6.820707 5.783937 9.947712 9.637053 11.082167 0.000000 2.898451 3.249876 4.260456 4.221762 4.800197 6.290364 0.000000 3.183408 2.937345 5.483122 5.357554 6.296779 4.793124 1.498086 0.000000 1.946557 3.796845 2.924596 4.767228 4.264979 7.182482 1.419801 2.564363 0.000000 4.221258 3.869993 4.766341 2.876756 4.244777 7.050989 1.413185 2.501246 2.435704 0.000000 3.730290 1.956745 6.265111 6.162927 7.186404 4.231622 2.564092 1.417536 3.466626 3.435699 0.000000 3.815056 4.248853 6.248928 6.001898 7.081012 4.238444 2.518213 1.419544 3.456256 3.315392 2.425900 0.000000 2.944530 4.756660 1.942799 4.276892 2.938810 8.573268 2.469840 3.861715 1.420604 2.823573 4.755947 4.709764 0.000000 4.765785 4.807308 4.247458 1.949451 2.922393 8.450317 2.456189 3.808428 2.819600 1.407602 4.722201 4.595159 2.447632 0.000000 4.275068 5.203842 2.928546 2.959975 1.939758 9.145319 2.860508 4.357483 2.464806 2.454773 5.280985 5.185985 1.425612 1.417323 0.000000 4.687534 2.897054 7.542372 7.365396 8.573064 2.914278 3.862557 2.475210 4.756357 4.686347 1.411587 2.823913 6.101223 6.034775 6.654744 0.000000 4.753982 4.775122 7.526926 7.227657 8.481978 2.922861 3.829224 2.472901 4.746378 4.595401 2.818775 1.410614 6.062756 5.932546 6.576635 2.460441 0.000000 5.110319 4.217810 8.078856 7.815955 9.125830 1.958287 4.332139 2.834850 5.258363 5.138360 2.423380 2.425732 6.634426 6.526911 7.188155 1.409791 1.409616 0.000000 5.065298 4.035078 5.859189 2.943220 5.090395 6.695604 2.167083 2.683391 3.425627 1.092853 3.450395 3.312285 3.916414 2.168505 3.441566 4.510963 4.402582 4.888327 0.000000 3.993223 5.107448 6.033032 5.767394 6.735672 5.092347 2.702477 2.170342 3.476272 3.321821 3.418182 1.095006 4.541675 4.413293 4.943403 3.918915 2.169519 3.418760 3.411527 0.000000 5.396036 2.985143 8.248529 8.094439 9.314262 3.021660 4.742879 3.461929 5.568825 5.518263 2.180609 3.916238 6.876956 6.824512 7.433034 1.092333 3.451579 2.183519 5.312352 5.011240 0.000000 5.498859 5.868068 8.225789 7.875780 9.169055 3.032490 4.697618 3.461116 5.556106 5.384751 3.911761 2.179817 6.819253 6.667717 7.312355 3.450714 1.092987 2.181554 5.152654 2.504175 4.355526 0.000000 0.1845091 0.0616440 0.0528503 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5849 LenP2D= 19587. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.04D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.044616505410 -539.071175324420 -0.026558819010 -539.245295277220 -0.174119952800 -539.250773652538 -0.005478375317 -539.269693393766 -0.018919741228 -539.270522346087 -0.000828952321 -539.270684388051 -0.000162041963 -539.270694682807 -0.000010294756 -539.270696090924 -0.000001408118 -539.270696170682 -0.000000079758 -539.270696180369 -0.000000009687 -539.270696182030 -0.000000001661 -539.270696182214 -0.000000000184 -539.270696182218 -0.000000000004 -539.270696182218 0.000000000000 -539.270696182 15 4.844218979707e+02 -3.241132293326e+03 1.207448771125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740404. IVT= 134994 IEndB= 134994 NGot= 2818572288 MDV= 2639539225 LenX= 2639539225 LenY= 2639501148 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.26038899e-01 2.61225439e-01 -4.72249860e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.005181598 -0.008813978 0.000269902 0.009930453 -0.000080276 0.016429675 0.005245742 -0.007855566 0.000125500 0.008882428 0.014456904 -0.000129818 0.010369964 0.000103156 0.000061914 -0.024453097 0.000271555 -0.000599589 0.007714751 0.006613923 0.002921167 0.002170122 -0.003963007 -0.000979366 -0.005218735 -0.007483386 -0.000507837 0.000648980 0.005732042 -0.000948129 -0.011392418 0.000821895 -0.004558500 -0.008851139 0.001125699 -0.006732676 0.006358716 -0.015649674 0.000295051 -0.007876295 0.006472486 -0.000495554 0.018671324 0.006795639 0.000347770 -0.011482498 0.000569260 0.012817932 -0.005112039 0.000208751 -0.016095824 0.012189745 -0.000390979 -0.000611504 -0.001696521 0.001443251 0.000290402 0.004661830 -0.000461828 -0.001939590 -0.001761688 0.000107730 0.003637422 -0.003818027 -0.000023597 -0.003598346 0.024453097 0.007460272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.282115230440 -539.282231730558 -0.000116500118 -539.282231693238 0.000000037320 -539.282232243179 -0.000000549941 -539.282232456563 -0.000000213384 -539.282232469191 -0.000000012627 -539.282232469428 -0.000000000237 -539.282232469589 -0.000000000162 -539.282232469608 -0.000000000018 -539.282232469624 -0.000000000017 -539.282232470 10 4.835087799138e+02 -3.202995210705e+03 1.188925428416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740404. IVT= 134994 IEndB= 134994 NGot= 2818572288 MDV= 2639539225 LenX= 2639539225 LenY= 2639501148 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.005749 -10.005473 -10.000557 -9.998989 -9.991812 -9.989502 -9.969288 -9.961994 -9.953560 -9.949618 -9.946935 -9.944873 -0.859598 -0.836460 -0.805263 -0.795730 -0.783347 -0.765520 -0.762544 -0.756635 -0.722145 -0.702228 -0.688862 -0.675218 -0.597149 -0.583982 -0.577731 -0.551604 -0.499445 -0.482681 -0.466324 -0.459832 -0.433546 -0.423460 -0.411404 -0.407933 -0.405956 -0.397258 -0.379208 -0.372374 -0.358134 -0.349698 -0.344795 -0.332639 -0.314161 -0.313474 -0.297222 -0.290515 -0.285312 -0.281961 -0.276390 -0.272649 -0.269121 -0.266760 -0.249605 -0.246421 -0.243154 -0.236447 -0.234947 -0.111944 -0.087594 -0.085629 -0.078540 -0.077170 -0.073126 -0.069405 -0.046678 -0.040669 -0.033865 0.014932 0.019940 0.025529 0.030248 0.032112 0.035523 0.039902 0.041902 0.048937 0.050721 0.051489 0.056398 0.061954 0.063646 0.069081 0.070020 0.079810 0.082585 0.087726 0.092513 0.111932 0.125408 0.136787 0.148809 0.161840 0.169054 0.185299 0.193068 0.207386 0.218328 0.229074 0.243347 0.260412 0.274464 0.281601 0.295978 0.304213 0.312537 0.317936 0.322508 0.329347 0.333913 0.339518 0.344844 0.348122 0.348666 0.356239 0.361415 0.363170 0.366253 0.368097 0.372387 0.377104 0.379564 0.386004 0.391630 0.398116 0.398927 0.406059 0.415753 0.416853 0.420786 0.438381 0.441228 0.442781 0.446218 0.451501 0.462018 0.469094 0.473837 0.477281 0.486477 0.489570 0.493602 0.504038 0.516461 0.532190 0.542169 0.557872 0.564444 0.575217 0.597094 0.640175 0.656208 0.687452 0.692724 0.742471 0.751919 0.780613 0.794275 0.827294 0.873383 0.899779 0.908530 0.933236 0.955858 0.963844 1.000391 1.020399 1.039780 1.069928 1.103599 1.149281 1.178275 1.251441 1.333842 1.406380 6.475883 7.242082 8.026610 8.245838 8.783013 9.332727 22.219610 22.369071 22.486954 22.518976 22.538653 22.567865 22.626111 22.639364 22.641658 22.649489 22.751261 22.770761 15.957084 15.956663 15.956109 15.956637 15.956213 15.957322 15.953720 15.953791 15.953164 15.953825 15.954505 15.954760 1.306329 1.330012 0.913277 0.972339 0.801626 0.734678 0.724548 0.835602 1.209348 1.451964 1.396246 1.504773 1.520608 1.449457 1.451466 1.473803 1.089538 1.268571 1.084607 1.290841 1.278947 1.212617 1.185054 1.135752 1.074271 0.937278 0.949552 1.182275 1.148427 1.249281 1.313426 0.861084 0.904764 0.863039 0.747935 0.844579 0.794865 0.738786 0.788358 0.758558 0.769584 0.770143 0.903315 0.925534 1.038567 1.050784 1.054185 1.335225 1.452856 1.508608 1.483099 1.473206 1.472487 1.434878 1.447774 1.607402 1.460414 0.280408 0.270425 0.341056 0.299874 0.317962 0.570099 0.929420 0.393928 0.362692 0.564212 0.508009 0.335291 0.449530 1.046984 0.374635 0.343726 0.513403 0.339870 0.363958 0.390566 1.084293 1.020776 1.280014 1.530237 1.241741 1.197208 1.101944 1.158517 1.162291 1.204494 1.144468 1.521671 1.349458 1.275827 1.285974 1.247475 1.304454 1.369209 1.358504 1.340887 1.384684 1.460623 1.691734 1.406601 1.598499 1.729256 1.421288 1.701370 1.536417 1.534832 1.498760 1.983660 1.883253 1.526832 1.641726 1.748466 1.816707 1.984783 1.430257 1.560986 1.496568 1.501986 1.320696 1.325449 1.846197 1.581616 1.234646 1.181079 1.281038 1.408620 1.731355 1.287790 1.159052 1.356807 1.680072 1.977837 1.804531 1.868055 2.858009 2.894762 2.910003 2.544683 1.692662 2.176909 1.800912 1.861929 2.368579 1.907789 2.104102 1.943586 2.238271 2.162807 2.653906 2.753074 3.031849 2.980139 3.018507 2.943244 2.993218 3.077629 3.048132 3.015375 2.697410 3.028253 2.672308 2.880964 2.892110 3.131460 3.298818 3.500500 3.556453 3.690779 3.857451 57.390463 57.403231 57.399013 57.397498 57.404868 57.397802 57.391146 57.385833 57.384642 57.391767 57.379682 57.368543 4.835087799138D+02 PT1999.200S 2017-08-30T16:41:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.113383 0.072726 0.127237 0.092448 0.127399 0.055539 0.411661 0.381300 -0.407688 -0.316622 -0.405901 -0.324440 -0.111682 -0.170987 -0.182254 -0.116860 -0.175082 -0.253959 0.285947 0.265543 0.273465 0.258829 0.00000 -9.98950 -9.96929 -9.96199 -9.95356 -9.94962 -9.94694 -9.94487 -0.85960 -0.83646 -0.80526 -0.79573 -0.78335 -0.76552 -0.76254 -0.75663 -0.72214 -0.70223 -0.68886 -0.67522 -0.59715 -0.58398 -0.57773 -0.55160 -0.49945 -0.48268 -0.46632 -0.45983 -0.43355 -0.42346 -0.41140 -0.40793 -0.40596 -0.39726 -0.37921 -0.37237 -0.35813 -0.34970 -0.34479 -0.33264 -0.31416 -0.31347 -0.29722 -0.29051 -0.28531 -0.28196 -0.27639 -0.27265 -0.26912 -0.26676 -0.24961 -0.24642 -0.24315 -0.23645 -0.23495 -0.11194 -0.08759 -0.08563 -0.07854 -0.07717 -0.07313 -0.06941 -0.04668 -0.04067 -0.03386 0.01493 0.01994 0.02553 0.03025 0.03211 0.03552 0.03990 0.04190 0.04894 0.05072 0.05149 0.05640 0.06195 0.06365 0.06908 0.07002 0.07981 0.08259 0.08773 0.09251 0.11193 0.12541 0.13679 0.14881 0.16184 0.16905 0.18530 0.19307 0.20739 0.21833 0.22907 0.24335 0.26041 0.27446 0.28160 0.29598 0.30421 0.31254 0.31794 0.32251 0.32935 0.33391 0.33952 0.34484 0.34812 0.34867 0.35624 0.36141 0.36317 0.36625 0.36810 0.37239 0.37710 0.37956 0.38600 0.39163 0.39812 0.39893 0.40606 0.41575 0.41685 0.42079 0.43838 0.44123 0.44278 0.44622 0.45150 0.46202 0.46909 0.47384 0.47728 0.48648 0.48957 0.49360 0.50404 0.51646 0.53219 0.54217 0.55787 0.56444 0.57522 0.59709 0.64017 0.65621 0.68745 0.69272 0.74247 0.75192 0.78061 0.79427 0.82729 0.87338 0.89978 0.90853 0.93324 0.95586 0.96384 1.00039 1.02040 1.03978 1.06993 1.10360 1.14928 1.17827 1.25144 1.33384 1.40638 6.47588 7.24208 8.02661 8.24584 8.78301 9.33273 22.21961 22.36907 22.48695 22.51898 22.53865 22.56787 22.62611 22.63936 22.64166 22.64949 22.75126 22.77076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -10.00575 -10.00547 -10.00056 -9.99899 -9.99181 -9.98950 -9.96929 -9.96199 -9.95356 -9.94962 -9.94694 -9.94487 -0.85960 -0.83646 -0.80526 -0.79573 -0.78335 -0.76552 -0.76254 -0.75663 -0.72214 -0.70223 -0.68886 -0.67522 -0.59715 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-0.15693 -0.04838 -0.05119 -0.10963 -0.06115 -0.09763 0.10045 -0.01638 -0.00888 0.01570 0.03393 0.08644 0.01152 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21618 0.79398 1.26878 1.02501 1.35685 0.41943 0.23845 0.53110 0.01085 0.01239 0.01678 1.21535 0.79146 1.29967 1.35821 1.00082 0.45629 0.53951 0.22723 0.01947 0.01826 0.01349 1.21695 0.79265 1.25404 1.03361 1.35620 0.41263 0.24838 0.53708 0.00272 0.00212 0.01570 1.21611 0.79069 1.31513 0.97660 1.35880 0.46359 0.21006 0.54298 0.01825 0.00762 0.01695 1.21674 0.79252 0.89419 1.39257 1.35687 0.14281 0.51196 0.53689 0.00417 0.00487 0.01521 1.21515 0.78632 0.92139 1.35839 1.37734 0.16313 0.55139 0.53475 0.00899 0.01854 0.02544 1.17434 0.81383 0.75225 0.41734 0.90467 0.90223 0.79487 -0.08093 -0.28821 0.22542 1.17433 0.81385 0.74905 0.44370 0.89593 0.80444 0.90652 -0.11488 0.23402 -0.25497 1.17449 0.81381 0.73385 0.77268 0.88344 0.81460 0.83297 0.04369 0.03567 0.26631 1.17437 0.81391 0.75468 0.53707 0.90320 0.94049 0.77489 0.03850 0.16414 0.20870 1.17453 0.81380 0.74181 0.75002 0.90719 0.81673 0.79593 0.09057 0.27473 0.00006 1.17441 0.81399 0.75623 0.54391 0.92010 0.75726 0.92763 0.05285 0.22599 0.14120 1.17447 0.81393 0.73484 0.70725 0.87878 0.81807 0.84020 -0.05598 -0.04513 0.24959 1.17448 0.81395 0.74049 0.68197 0.90887 0.79732 0.83009 0.01578 -0.06676 0.25786 1.17447 0.81395 0.73326 0.73881 0.78844 0.90893 0.84074 -0.00902 -0.04873 0.24846 1.17437 0.81400 0.75588 0.51653 0.90395 0.78119 0.93744 -0.02605 0.20125 0.07885 1.17438 0.81409 0.75546 0.52021 0.91312 0.77027 0.93411 -0.02202 0.21989 0.10829 1.17454 0.81400 0.74909 0.67721 0.76526 0.81205 0.94402 -0.02368 0.26773 0.03632 0.50916 0.20946 0.51211 0.22922 0.50815 0.21422 0.51100 0.22928 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.110192 0.060229 0.127917 0.083238 0.131200 0.039165 0.384193 0.348016 -0.371515 -0.309942 -0.365377 -0.313563 -0.116031 -0.154059 -0.189300 -0.137415 -0.187806 -0.216537 0.281376 0.258665 0.277634 0.259721 0.00000 -3.52168598e-01 2.52444648e-01 -5.25402213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8951 0.6417 -1.3354 1.7310 -161.0931 -158.3044 -155.3425 -0.6820 1.5298 -0.6845 -2.8464 -0.0578 2.9042 -0.6820 1.5298 -0.6845 -103.3638 40.5398 -60.2183 -29.6248 8.8709 -14.6051 -63.9299 15.9614 -17.9993 0.1077 -10098.6309 -2512.4836 -1109.4775 -28.9699 42.2648 5.4271 40.3423 97.3819 47.2824 -2149.3350 -1901.5525 -669.8192 11.6934 17.4271 -8.2301 0 -539.2822325 4.649E-9 6.735E-5 -2.1162432,-0.0429537,2.1591969,-0.5070366,1.1373337,-0.5089026 C01 [X(C12H4Br6)] -0.3521686 0.2524446 -0.5254022 @ -0.000011161 0.000035706 -0.000009154 -0.000004992 -0.000003539 -0.000017741 0.000023730 0.000013595 0.000003751 -0.000019691 -0.000065629 0.000008846 0.000020822 0.000005819 0.000014728 0.000038729 -0.000005661 0.000000796 0.000172699 0.000088064 0.000062591 -0.000049775 -0.000042651 -0.000267280 -0.000142557 -0.000008961 0.000010402 0.000017900 -0.000113027 -0.000002730 -0.000089113 -0.000007936 0.000128368 -0.000065184 0.000006255 0.000149010 0.000147159 0.000013733 0.000004255 0.000022014 0.000170581 0.000007431 -0.000117512 -0.000108928 0.000003573 0.000038575 -0.000003756 -0.000047997 0.000018036 -0.000003995 -0.000055003 -0.000029541 0.000010318 0.000014806 -0.000014307 0.000019476 0.000002504 0.000034365 -0.000004071 -0.000016098 -0.000001032 -0.000001204 0.000011854 0.000010834 0.000005813 -0.000006913 623.5524000000004 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000154478 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Br6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 623.5524000000004 0 1 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14401.inp" -scrdir="/scratch/" chk=000154478-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 000154478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 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 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| 0.000296 0.000071 0.016483 0.004796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.343926e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.2787612643 194 418 194 59 59 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 22 22 22 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 0 623.5524000000004 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186870 0.000000 3.399996 6.092385 0.000000 6.712186 6.155098 5.875067 0.000000 5.865488 6.897874 3.393632 3.435749 0.000000 6.820708 5.783937 9.947713 9.637054 11.082167 0.000000 2.898451 3.249876 4.260456 4.221762 4.800198 6.290364 0.000000 3.183409 2.937346 5.483122 5.357554 6.296779 4.793125 1.498086 0.000000 1.946557 3.796844 2.924596 4.767228 4.264979 7.182483 1.419800 2.564363 0.000000 4.221258 3.869994 4.766341 2.876756 4.244778 7.050989 1.413185 2.501246 2.435704 0.000000 3.730291 1.956746 6.265111 6.162927 7.186404 4.231622 2.564092 1.417536 3.466626 3.435699 0.000000 3.815056 4.248854 6.248928 6.001898 7.081012 4.238445 2.518213 1.419544 3.456256 3.315392 2.425900 0.000000 2.944530 4.756660 1.942799 4.276892 2.938810 8.573269 2.469840 3.861716 1.420604 2.823573 4.755947 4.709764 0.000000 4.765785 4.807308 4.247458 1.949451 2.922393 8.450317 2.456189 3.808428 2.819599 1.407602 4.722201 4.595159 2.447632 0.000000 4.275068 5.203842 2.928545 2.959975 1.939758 9.145319 2.860508 4.357483 2.464805 2.454773 5.280985 5.185985 1.425612 1.417324 0.000000 4.687534 2.897054 7.542372 7.365395 8.573064 2.914279 3.862557 2.475210 4.756356 4.686347 1.411587 2.823913 6.101223 6.034774 6.654743 0.000000 4.753982 4.775122 7.526926 7.227657 8.481978 2.922862 3.829223 2.472900 4.746378 4.595401 2.818774 1.410614 6.062756 5.932545 6.576634 2.460441 0.000000 5.110319 4.217810 8.078856 7.815955 9.125830 1.958288 4.332139 2.834850 5.258362 5.138360 2.423379 2.425732 6.634426 6.526911 7.188155 1.409791 1.409616 0.000000 5.065298 4.035079 5.859189 2.943220 5.090396 6.695604 2.167083 2.683391 3.425626 1.092852 3.450395 3.312285 3.916414 2.168504 3.441565 4.510963 4.402582 4.888327 0.000000 3.993224 5.107449 6.033032 5.767394 6.735672 5.092348 2.702477 2.170342 3.476273 3.321822 3.418183 1.095007 4.541675 4.413292 4.943403 3.918916 2.169519 3.418761 3.411527 0.000000 5.396035 2.985142 8.248529 8.094439 9.314262 3.021661 4.742879 3.461929 5.568824 5.518263 2.180608 3.916238 6.876956 6.824511 7.433033 1.092332 3.451578 2.183518 5.312351 5.011241 0.000000 5.498859 5.868068 8.225789 7.875781 9.169056 3.032490 4.697618 3.461116 5.556106 5.384752 3.911761 2.179817 6.819253 6.667717 7.312355 3.450715 1.092987 2.181554 5.152654 2.504176 4.355526 0.000000 C12H4Br6 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 0 623.5524000000004 AuxInfo=1/0/N:17,12,16,10,18,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s11;s12;s6s16s17;s10;s12;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1845091 0.0616440 0.0528503 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= 6105 NPrTT= 28741 LenC2= 5849 LenP2D= 19587. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.04D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.087189186837 -539.109464787224 -0.022275600387 -539.257713529268 -0.148248742044 -539.264158437306 -0.006444908038 -539.281227205283 -0.017068767977 -539.282062306515 -0.000835101232 -539.282251361421 -0.000189054906 -539.282261068157 -0.000009706736 -539.282262794997 -0.000001726840 -539.282262910618 -0.000000115621 -539.282262926026 -0.000000015407 -539.282262929355 -0.000000003329 -539.282262929539 -0.000000000184 -539.282262929542 -0.000000000003 -539.282262929560 -0.000000000019 -539.282262930 15 4.835087440988e+02 -3.202995136238e+03 1.188925367946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739932. IVT= 134522 IEndB= 134522 NGot= 2818572288 MDV= 2639539697 LenX= 2639539697 LenY= 2639501620 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571870 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612382. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 6.15D+02 9.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 9.32D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 1.32D+00 1.37D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 3.31D-03 6.61D-03. 66 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 8.79D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 3.13D-10 1.69D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 5.19D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.943 8.679 213.175 19.402 -4.169 153.584 556.978 17.204 387.576 36.531 -11.443 282.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.600S Fri Sep 1 03:43:35 2017 -10.00575 -10.00548 -10.00056 -9.99899 -9.99181 -9.98950 -9.96929 -9.96199 -9.95356 -9.94962 -9.94694 -9.94487 -0.85960 -0.83646 -0.80526 -0.79573 -0.78335 -0.76552 -0.76255 -0.75663 -0.72214 -0.70223 -0.68886 -0.67522 -0.59715 -0.58398 -0.57773 -0.55160 -0.49945 -0.48268 -0.46632 -0.45983 -0.43355 -0.42346 -0.41140 -0.40793 -0.40596 -0.39726 -0.37921 -0.37237 -0.35814 -0.34970 -0.34479 -0.33264 -0.31416 -0.31347 -0.29722 -0.29052 -0.28531 -0.28196 -0.27639 -0.27265 -0.26912 -0.26676 -0.24961 -0.24642 -0.24315 -0.23645 -0.23495 -0.11195 -0.08760 -0.08563 -0.07854 -0.07717 -0.07313 -0.06941 -0.04667 -0.04067 -0.03387 0.01493 0.01996 0.02553 0.03024 0.03213 0.03551 0.03990 0.04190 0.04893 0.05073 0.05148 0.05640 0.06195 0.06364 0.06908 0.07001 0.07982 0.08259 0.08772 0.09251 0.11194 0.12541 0.13679 0.14881 0.16185 0.16905 0.18531 0.19307 0.20738 0.21833 0.22907 0.24333 0.26041 0.27445 0.28158 0.29598 0.30420 0.31254 0.31794 0.32251 0.32934 0.33391 0.33951 0.34484 0.34812 0.34867 0.35624 0.36141 0.36317 0.36625 0.36810 0.37238 0.37711 0.37956 0.38600 0.39163 0.39811 0.39893 0.40606 0.41575 0.41685 0.42080 0.43837 0.44121 0.44278 0.44622 0.45149 0.46202 0.46911 0.47385 0.47729 0.48647 0.48957 0.49361 0.50404 0.51646 0.53219 0.54218 0.55787 0.56445 0.57521 0.59709 0.64018 0.65621 0.68745 0.69273 0.74247 0.75194 0.78061 0.79428 0.82730 0.87339 0.89977 0.90854 0.93324 0.95586 0.96385 1.00038 1.02040 1.03978 1.06993 1.10360 1.14927 1.17827 1.25144 1.33384 1.40637 6.47588 7.24208 8.02661 8.24585 8.78301 9.33272 22.21961 22.36907 22.48695 22.51897 22.53865 22.56786 22.62611 22.63936 22.64166 22.64949 22.75126 22.77076 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.110145 0.060279 0.127939 0.083232 0.131193 0.039138 0.384158 0.348055 -0.371442 -0.309930 -0.365485 -0.313544 -0.116066 -0.154055 -0.189265 -0.137409 -0.187823 -0.216519 0.281371 0.258664 0.277636 0.259727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br Br Br C C C C C C C C C C C C 0.110145 0.060279 0.127939 0.083232 0.131193 0.039138 0.384158 0.348055 -0.371442 -0.028559 -0.365485 -0.054880 -0.116066 -0.154055 -0.189265 0.140227 0.071904 -0.216519 0.00000 -3.32865840e-01 2.77933929e-01 -5.24886415e-01 3.42942811e+02 8.67909219e+00 2.13175249e+02 1.94018672e+01 -4.16898202e+00 1.53583614e+02 -0.0003 -0.0002 0.0000 0.6519 2.6709 4.2229 11.8889 24.0244 25.1552 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 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 11.8713 24.0148 25.1513 43.2892 51.9622 97.2581 105.4215 129.2225 135.6941 143.2199 145.0742 157.8362 160.9003 206.3146 215.7341 239.3553 282.9910 299.0113 303.8273 360.5007 420.1969 425.0376 449.5837 492.8591 532.0795 533.8869 578.0851 621.4118 647.8323 697.6815 715.5377 724.9786 741.0972 803.9602 826.1246 877.4607 884.2521 956.6496 977.5831 1019.4105 1067.9932 1087.9279 1139.6960 1153.8990 1234.6076 1254.4266 1303.0221 1322.1725 1335.3770 1362.2022 1380.7245 1455.3629 1500.6421 1549.0340 1554.2715 1586.5189 3149.1850 3174.5060 3178.4589 3184.5231 25.7389 41.4260 24.5990 72.3164 31.1762 38.2006 7.1124 32.5359 47.5958 8.6254 15.6280 12.0434 35.6954 67.2536 68.5572 6.4503 13.0988 7.7437 7.7024 10.6233 6.6360 3.5673 9.2193 7.0059 10.6134 5.9977 3.8501 9.8198 7.8146 9.4909 5.7666 5.9868 6.2288 8.4892 1.4233 1.4121 1.4382 1.3564 9.5146 6.3144 4.4827 2.6762 1.4200 2.1190 2.3367 1.7378 4.0978 6.6257 3.9680 4.1150 3.6128 3.0932 10.1634 8.1400 7.5090 7.5738 1.0897 1.0929 1.0962 1.0935 0.0021 0.0141 0.0092 0.0798 0.0496 0.2129 0.0466 0.3201 0.5163 0.1042 0.1938 0.1768 0.5445 1.6867 1.8799 0.2177 0.6181 0.4079 0.4189 0.8134 0.6903 0.3797 1.0979 1.0027 1.7703 1.0072 0.7581 2.2341 1.9323 2.7219 1.7395 1.8539 2.0156 3.2329 0.5723 0.6406 0.6625 0.7314 5.3573 3.8662 3.0125 1.8662 1.0867 1.6623 2.0986 1.6111 4.0992 6.8243 4.1690 4.4989 4.0580 3.8601 13.4848 11.5079 10.6877 11.2320 6.3675 6.4891 6.5247 6.5337 0.0423 0.0095 0.0423 0.0009 0.0100 0.0639 0.4033 0.1430 0.2627 0.1553 0.0908 0.1951 0.0391 0.0531 0.0213 3.3298 2.5170 1.4677 0.9440 14.1770 0.4578 1.8382 9.4072 4.8307 15.6239 4.8734 18.6616 2.0736 2.4649 49.4887 33.3865 0.6173 33.4411 9.4838 21.7472 12.6166 10.6792 0.1289 32.3422 50.0827 38.2831 5.0437 0.6988 64.9288 34.1476 26.9814 38.0911 33.0336 12.7921 38.3061 124.4346 77.1270 28.9072 27.0775 6.0907 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