Gaussian 09 GINC-KIMIK2035 CBGUSER 000193069 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.9277999999999 0 1 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22360.inp" -scrdir="/scratch/" chk=000193069.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (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 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 13 13 10 11 9 19 14 15 7 8 12 11 16 10 17 10 11 13 18 14 15 1.8933 1.8925 1.3532 1.0047 1.1553 1.1556 1.4116 1.4044 1.464 1.3892 1.0952 1.3942 1.0956 1.4104 1.4159 1.3517 1.1018 1.4364 1.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 6 6 11 6 6 10 3 3 10 1 1 8 2 2 7 6 6 13 12 12 14 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 8 12 12 11 16 16 10 17 17 10 11 11 8 9 9 7 9 9 13 18 18 14 15 15 113.2645 119.7734 118.4388 121.7751 120.4101 119.7212 119.8655 120.0938 120.1323 119.7698 124.2669 116.1282 119.604 119.9074 119.848 120.2445 120.0645 120.0706 119.8648 125.9336 114.746 119.3168 120.7375 124.5621 114.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 4 5 4 5 14 15 14 15 13 13 13 13 18 1 18 1 -1 -1 -2 -2 179.746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.442 180.0413 180.1419 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 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 17 17 3 3 11 11 3 3 10 10 6 6 18 18 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 10 11 11 16 11 16 10 17 10 17 13 18 13 18 2 9 2 9 1 9 1 9 1 8 1 8 2 7 2 7 14 15 14 15 -1.1125 179.2267 -0.9559 179.6931 -179.6834 0.9657 0.3035 -178.9617 178.9872 -0.278 -138.3767 40.9241 42.9226 -137.7765 -179.3812 0.7333 -0.0312 -179.9167 -179.5496 0.5599 -0.2817 179.8277 -0.3202 179.5703 179.3295 -0.7799 -0.077 179.8084 -179.7546 0.1309 -179.4145 1.491 1.3136 -177.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 4656 NPrTT= 23733 LenC2= 4331 LenP2D= 15087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 4.82D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00620 0.01721 0.01896 0.01958 0.01990 0.02024 0.02033 0.02068 0.02079 0.02107 0.02122 0.02265 0.02468 0.02705 0.06111 0.06997 0.07520 0.08659 0.15594 0.15894 0.16008 0.16340 0.18175 0.18582 0.22361 0.23009 0.23543 0.24073 0.24842 0.24952 0.25058 0.25163 0.25576 0.33403 0.33686 0.34193 0.34684 0.39669 0.39969 0.40380 0.41351 0.43443 0.43898 0.45068 0.46407 0.47285 0.47828 0.51314 0.58292 1.14262 1.30823 RFO step: Lambda=-6.07126095D-07. 1 2 3 0.00109248 0.00000294 0.00000000 0.00000274 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70924 3.66947 2.60096 1.88383 2.26114 2.26213 2.70232 2.70048 2.75299 2.64516 2.06878 2.63942 2.06184 2.69575 2.68781 2.62459 2.07587 2.72245 2.71693 1.93468 2.06442 2.03560 2.18317 2.11852 2.08657 2.07809 2.08632 2.11489 2.08197 2.16012 2.07318 2.04988 2.09219 2.05059 2.14040 2.09817 2.07819 2.10683 2.28446 2.00055 1.99818 2.08672 2.17871 2.01776 3.13601 3.15547 3.13899 3.14159 0.00003 -3.14146 -0.00072 3.14098 3.14094 -0.00055 0.00083 -3.14046 -3.14083 0.00106 -3.13942 0.00216 0.00224 -3.13937 3.14102 -0.00005 -0.00067 3.14144 -3.14077 -0.00019 0.00053 3.14111 -0.00147 3.14112 3.14002 -0.00058 0.00111 -3.14100 -3.14039 0.00069 -3.14064 -0.00028 0.00096 3.14133 0.00003 0.00003 0.00000 0.00002 -0.00006 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00009 -0.00005 -0.00004 -0.00008 0.00007 0.00001 0.00032 -0.00001 0.00016 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00006 0.00002 -0.00004 0.00004 0.00008 -0.00007 -0.00033 0.00000 -0.00018 -0.00015 0.00013 0.00020 -0.00027 0.00002 0.00002 -0.00012 0.00004 0.00012 -0.00006 0.00001 0.00002 0.00010 -0.00015 -0.00012 -0.00021 0.00005 0.00016 0.00018 -0.00012 -0.00006 0.00004 -0.00015 0.00011 0.00001 0.00002 -0.00003 -0.00002 -0.00007 0.00009 -0.00007 0.00013 -0.00006 0.00023 -0.00011 -0.00012 -0.00015 -0.00005 0.00019 0.00366 -0.00080 0.00195 0.00002 0.00046 0.00060 -0.00037 -0.00044 -0.00003 -0.00010 0.00025 0.00038 -0.00012 0.00001 0.00028 -0.00042 0.00065 -0.00006 0.00016 0.00020 0.00023 0.00027 0.00025 0.00004 0.00012 -0.00009 -0.00028 -0.00008 -0.00041 -0.00021 0.00000 -0.00004 0.00013 0.00009 -0.00153 0.00034 -0.00083 0.00104 0.00016 0.00029 0.00038 0.00010 0.00016 0.00014 -0.00010 -0.00014 0.00009 0.00001 -0.00005 0.00012 -0.00004 -0.00008 0.00008 0.00006 -0.00001 -0.00009 0.00008 0.00002 0.00020 -0.00021 0.00000 -0.00016 0.00012 0.00004 -0.00007 0.00021 -0.00014 -0.00003 0.00002 0.00001 -0.00005 0.00010 -0.00004 0.00003 -0.00008 0.00005 0.00006 -0.00004 -0.00002 0.00002 0.00021 -0.00023 0.00106 0.00076 0.00099 -0.00010 -0.00052 -0.00058 0.00034 0.00033 -0.00009 -0.00010 -0.00031 -0.00044 0.00017 0.00004 -0.00074 -0.00023 -0.00121 -0.00069 -0.00018 -0.00013 -0.00017 -0.00012 -0.00029 0.00007 -0.00016 0.00020 0.00043 0.00008 0.00050 0.00014 0.00000 -0.00005 -0.00006 -0.00011 0.00124 -0.00043 0.00073 -0.00094 0.00024 0.00022 0.00004 0.00010 -0.00001 -0.00001 0.00003 0.00006 -0.00018 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00007 0.00001 0.00001 -0.00006 -0.00010 -0.00001 -0.00016 0.00017 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00007 0.00003 0.00004 -0.00004 0.00005 -0.00001 0.00028 -0.00014 -0.00014 -0.00013 0.00016 -0.00004 0.00472 -0.00003 0.00294 -0.00008 -0.00006 0.00001 -0.00003 -0.00011 -0.00012 -0.00021 -0.00006 -0.00006 0.00005 0.00004 -0.00045 -0.00065 -0.00056 -0.00075 -0.00002 0.00006 0.00006 0.00015 -0.00005 0.00011 -0.00005 0.00012 0.00016 0.00000 0.00008 -0.00007 0.00000 -0.00008 0.00007 -0.00001 -0.00029 -0.00009 -0.00009 0.00010 3.70948 3.66968 2.60101 1.88393 2.26113 2.26212 2.70235 2.70054 2.75281 2.64520 2.06875 2.63942 2.06184 2.69578 2.68783 2.62466 2.07588 2.72245 2.71687 1.93458 2.06441 2.03544 2.18334 2.11854 2.08657 2.07808 2.08629 2.11496 2.08194 2.16010 2.07322 2.04986 2.09211 2.05063 2.14045 2.09813 2.07823 2.10682 2.28474 2.00040 1.99804 2.08659 2.17888 2.01772 3.14073 3.15544 3.14193 3.14150 -0.00003 -3.14144 -0.00075 3.14087 3.14081 -0.00076 0.00077 -3.14052 -3.14078 0.00111 -3.13988 0.00151 0.00168 -3.14012 3.14100 0.00001 -0.00062 3.14158 -3.14082 -0.00008 0.00048 3.14122 -0.00131 3.14112 3.14011 -0.00065 0.00111 -3.14108 -3.14031 0.00068 -3.14093 -0.00037 0.00087 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000048 0.006672 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093053e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 12 12 13 13 10 11 9 19 14 15 7 8 12 11 16 10 17 10 11 13 18 14 15 1.9628 1.9418 1.3764 0.9969 1.1965 1.1971 1.43 1.429 1.4568 1.3998 1.0948 1.3967 1.0911 1.4265 1.4223 1.3889 1.0985 1.4407 1.4377 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 9 7 7 8 6 6 11 6 6 10 3 3 10 1 1 8 2 2 7 6 6 13 12 12 14 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 8 12 12 11 16 16 10 17 17 10 11 11 8 9 9 7 9 9 13 18 18 14 15 15 110.8491 118.2824 116.631 125.0866 121.3821 119.5519 119.0661 119.5372 121.1745 119.2883 123.7658 118.7847 117.4495 119.8734 117.4904 122.6362 120.2161 119.0713 120.7127 130.8896 114.6229 114.4875 119.56 124.8311 115.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A26 A27 A28 4 5 4 14 15 14 13 13 13 18 1 18 -1 -1 -2 179.6802 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002 180.7953 179.8511 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 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 17 17 3 3 11 11 3 3 10 10 6 6 18 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 10 11 11 16 11 16 10 17 10 17 13 18 13 18 2 9 2 9 1 9 1 9 1 8 1 8 2 7 2 7 14 15 14 0.0018 -179.9923 -0.0412 179.9647 179.9624 -0.0318 0.0476 -179.9352 -179.9563 0.0609 -179.8757 0.1235 0.1281 -179.8727 179.9673 -0.0031 -0.0386 179.9911 -179.9528 -0.0108 0.0304 179.9723 -0.0841 179.9727 179.9102 -0.0331 0.0635 -179.9658 -179.931 0.0397 -179.9457 -0.016 0.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9277999999999 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 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-0.19991 1.40569 0.29549 -0.83867 -0.44874 -0.30485 0.05691 -0.25473 -0.34054 0.05186 0.86914 0.80811 0.15581 0.02538 0.09911 -0.00749 -0.02327 -0.07224 -0.02489 0.43744 -0.56979 -0.32939 0.00051 -0.02044 -0.03278 -0.05353 -0.02044 0.03685 0.00199 -0.02553 -0.01685 -0.02891 0.00171 -0.00011 0.00236 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21494 0.80251 1.30629 1.02077 1.33992 0.46413 0.22420 0.50943 0.01522 0.00969 0.01572 1.21421 0.79761 1.24173 1.06338 1.35622 0.38983 0.26281 0.52751 0.01793 0.01768 0.01926 1.13226 0.85944 0.94856 0.89587 1.04528 1.15603 1.27002 0.25779 0.33605 0.47889 1.16039 0.82962 0.95203 0.74276 1.06490 0.82922 0.83796 0.14194 0.20286 0.19470 1.16039 0.82960 0.95103 0.75420 0.81761 0.90267 1.01185 0.19278 0.18636 0.15621 1.17427 0.81398 0.75443 0.38160 0.90096 0.91311 0.82445 -0.11909 -0.27698 0.18581 1.17435 0.81395 0.75267 0.54378 0.90541 0.93884 0.78379 0.05485 0.16379 0.20882 1.17435 0.81392 0.75431 0.53768 0.91317 0.93999 0.77485 0.08771 0.12145 0.19149 1.17436 0.81392 0.77500 0.24664 0.79168 0.94039 0.83144 0.02449 -0.29887 0.12646 1.17434 0.81399 0.73086 0.72393 0.92967 0.79877 0.86762 0.17752 -0.05912 0.28954 1.17437 0.81397 0.73392 0.73364 0.90568 0.82581 0.85507 0.12797 -0.03760 0.27297 1.17442 0.81383 0.75982 0.60003 0.92420 0.79746 0.87169 0.03752 0.20303 0.17808 1.17421 0.81416 0.75041 0.34431 0.90244 0.88452 0.88214 -0.09683 0.09505 -0.05401 1.17451 0.81362 0.77901 0.31560 0.94392 0.81370 0.81905 0.16362 0.21175 0.22675 1.17450 0.81355 0.77871 0.32489 0.81043 0.85494 0.91209 0.23682 0.18614 0.16398 0.51090 0.22344 0.50932 0.21122 0.50798 0.22348 0.46477 0.16440 4.3059 -0.0118 -1.8924 4.7034 -123.3384 -100.3463 -109.4242 -9.3904 3.9104 1.3894 -12.3021 10.6900 1.6121 -9.3904 3.9104 1.3894 5.5689 25.6842 -4.1114 -38.9604 -29.4886 34.0168 -44.0270 20.9692 -5.9080 -14.9925 -5414.7473 -1743.5976 -504.4864 -252.7784 -70.0618 -167.7536 242.7514 57.0986 289.1028 -1029.7473 -910.0910 -404.7661 84.6803 33.7489 -86.4492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9277999999999 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.800953 0.000000 3.154572 3.068114 0.000000 8.563379 8.640688 9.224757 0.000000 5.173944 8.174020 7.179988 4.455983 0.000000 4.260821 4.260017 4.246677 4.978257 4.001694 0.000000 4.758086 2.909587 3.694141 5.875151 5.431545 1.430007 0.000000 2.921411 4.778528 3.749119 5.807712 3.530583 1.429033 2.454297 0.000000 2.910799 2.911627 1.376370 7.848609 5.989058 2.870856 2.452753 2.476871 0.000000 1.962845 4.233318 2.472229 7.180128 4.708983 2.441504 2.795511 1.396722 1.426527 0.000000 4.236741 1.941799 2.408881 7.245311 6.262183 2.467581 1.399759 2.836732 1.422328 2.434869 0.000000 5.480469 5.351137 5.698773 3.532915 3.617837 1.456821 2.456597 2.560823 4.324411 3.811442 3.760756 0.000000 5.930671 6.711326 6.750808 2.637190 2.634742 2.588489 3.802978 3.189649 5.382944 4.577614 5.034976 1.388874 0.000000 7.368271 7.715985 8.090745 1.196544 3.500768 3.855612 4.869851 4.617564 6.715009 5.996133 6.203155 2.445134 1.440657 0.000000 5.364036 7.422352 6.855117 3.509531 1.197068 3.164673 4.570018 3.106058 5.560464 4.451821 5.577377 2.505410 1.437737 2.435797 0.000000 5.852735 2.996890 4.563069 5.673034 6.057691 2.188071 1.094753 3.448828 3.437487 3.890248 2.155629 2.646202 4.028924 4.821711 5.061752 0.000000 3.003409 5.869236 4.622298 5.579966 2.557781 2.201547 3.456122 1.091080 3.453111 2.152282 3.927501 2.843011 2.966951 4.390360 2.409331 4.370036 0.000000 6.395459 5.245640 6.172196 3.396971 4.609559 2.159298 2.570758 3.490763 4.836207 4.599725 3.970209 1.098503 2.097725 2.567463 3.443246 2.280797 3.911907 0.000000 2.529517 4.064806 0.996877 9.639461 7.138674 4.714270 4.416579 3.927032 1.965915 2.536807 3.252961 6.165106 7.077243 8.472081 6.979712 5.371277 4.622795 6.768740 0.000000 0.3433139 0.2159170 0.1325523 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= 156 156 156 156 156 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4656 NPrTT= 23733 LenC2= 4306 LenP2D= 14939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 4.10D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -593.940308855597 -593.898959352906 0.041349502691 -594.059255351476 -0.160295998571 -594.064188292635 -0.004932941159 -594.116780734228 -0.052592441593 -594.121000188701 -0.004219454473 -594.121370459330 -0.000370270629 -594.121386342088 -0.000015882757 -594.121392495575 -0.000006153488 -594.121393404667 -0.000000909092 -594.121393499509 -0.000000094842 -594.121393515997 -0.000000016489 -594.121393516727 -0.000000000729 -594.121393516798 -0.000000000071 -594.121393516828 -0.000000000030 -594.121393516822 0.000000000005 -594.121393517 16 5.742618427554e+02 -2.927017036751e+03 9.815026103993e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137508. IVT= 97308 IEndB= 97308 NGot= 939524096 MDV= 856473149 LenX= 856473149 LenY= 856447108 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.69407906e+00 -4.63189349e-03 -7.44519783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.011136463 -0.019666177 0.006175328 0.011461154 0.014313821 -0.001426155 0.028426286 -0.010779234 0.007356796 -0.086113750 0.013423850 -0.024570741 0.009376356 -0.048619419 0.075271982 -0.008119145 0.002506372 -0.002598331 -0.004769707 0.007026507 -0.006691953 -0.005355980 -0.011445324 0.004579334 -0.002694425 0.003902155 -0.001194057 -0.010671197 0.012755077 -0.004366561 -0.008449814 -0.007690618 0.001055604 0.022103307 0.012443453 -0.014844549 -0.023586815 -0.009309416 0.007453402 0.079892961 -0.011967649 0.021552450 -0.006122015 0.044821373 -0.069035150 0.000594845 -0.000315698 0.000024452 0.001607039 0.001073326 -0.000522290 -0.003896873 0.000507350 0.004543414 -0.004818690 0.007020254 -0.002762974 0.086113750 0.024600781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.139222220468 -594.139273508977 -0.000051288509 -594.139273394662 0.000000114316 -594.139274061547 -0.000000666885 -594.139274674537 -0.000000612990 -594.139274713352 -0.000000038815 -594.139274715066 -0.000000001714 -594.139274715365 -0.000000000299 -594.139274715420 -0.000000000055 -594.139274715426 -0.000000000005 -594.139274715 10 5.735203996037e+02 -2.898801206094e+03 9.677218492110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137508. IVT= 97308 IEndB= 97308 NGot= 939524096 MDV= 856473149 LenX= 856473149 LenY= 856447108 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= 12880 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 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 -18.846475 -14.049612 -14.041844 -10.036887 -10.009994 -10.007990 -10.003331 -9.984108 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-0.06472 -0.05327 -0.06596 0.00077 -0.13810 0.01330 0.10529 0.02890 -0.02029 0.01020 -0.08673 0.00147 0.00036 0.00002 0.00001 0.00011 0.00011 0.00000 -0.00025 -0.00003 0.00008 0.00006 0.00001 0.00004 0.00004 0.11979 -0.00387 -0.00229 -0.03867 0.00579 -0.02717 0.00004 -0.06668 0.02005 -0.08760 -0.10012 0.05701 0.10422 -0.12673 0.05309 -0.05713 -0.03776 -0.03045 0.00017 0.01945 0.07071 -0.00008 -0.07128 0.00035 -0.10369 0.02074 -0.00003 0.01757 -0.00055 0.00659 -0.00769 -0.00003 -0.01276 -0.00278 0.01993 0.00001 -0.00002 0.00000 0.01803 -0.00006 0.00187 0.00112 0.00006 0.00003 -0.00298 0.14381 -0.00007 -0.00522 0.01494 -0.07597 -0.00022 -0.07826 0.00327 0.09736 0.00008 -0.01692 0.04275 -0.11593 -0.01940 -0.03516 -0.07208 0.07522 0.01918 0.01834 -0.00006 -0.01187 -0.02043 -0.02229 -0.00007 0.00004 -0.04287 -0.00100 0.01177 0.03971 0.05979 -0.06117 -0.00016 0.00610 -0.02654 0.00014 0.00220 -0.06473 -0.06881 -0.00036 0.00191 0.07819 0.00466 -0.00018 0.03445 -0.00570 0.09342 0.00097 -0.00026 0.00022 0.03982 0.02339 0.10508 -0.00042 0.09506 0.10300 0.07025 0.09100 0.00076 0.02329 0.00076 0.02111 -0.05682 -0.07627 0.00107 -0.38008 0.18764 -0.04066 0.19569 0.29462 -0.31991 0.32998 -0.09195 0.70132 0.00808 -0.25302 -0.13553 -0.53302 -0.19690 -0.21540 0.59652 0.32066 -0.08008 -0.07301 -0.00131 -0.00520 0.00989 -0.62930 0.06119 0.03012 -0.00318 -0.00224 0.00962 -0.00055 -0.00239 -0.00088 -0.00757 0.00640 0.00361 0.00441 -0.00082 -0.00004 -0.03113 0.00038 -0.00003 0.00000 -0.00098 -0.00060 0.00020 0.00126 0.00017 0.00037 0.00027 0.00035 0.00041 -0.00006 0.00437 -0.00244 -0.00013 -0.00655 0.00947 -0.00768 -0.00309 -0.01828 0.00828 -0.03533 -0.05348 0.02317 0.05632 -0.07273 0.02904 -0.03156 -0.03970 -0.01658 0.00014 0.01931 0.05492 -0.00009 -0.04553 0.00021 -0.07372 0.00878 0.00008 0.02035 -0.00061 0.00462 -0.00731 0.00023 0.07224 -0.00136 0.01029 -0.00002 0.00000 0.00003 0.00905 -0.00001 0.02153 0.02166 0.00025 0.00010 0.00150 0.88130 -0.00092 -0.17990 0.00725 -0.62143 -0.00139 -0.51999 0.02156 0.61342 0.00152 -0.24148 0.12617 -0.86289 -0.10432 -0.23940 -0.74397 0.21723 0.20096 0.09089 0.00031 -0.00453 -0.17775 0.13403 -0.00016 -0.00034 0.11366 -0.00350 0.43434 0.15043 -0.15741 -0.02432 -0.00132 0.40485 0.08828 -0.00213 -0.03812 -0.18678 -0.19860 -0.00033 0.16156 0.34829 -0.02667 0.00745 -0.31876 0.14671 -0.31883 -0.00312 -0.00060 -0.00065 -0.02362 0.36914 -0.02731 -0.00195 0.03377 0.53406 0.05502 0.07791 0.00077 0.20628 0.00361 0.07256 -0.23439 0.00175 -0.00084 0.69621 -0.45045 0.25341 -0.67537 -1.06637 1.06486 -0.97943 0.53130 -0.14139 0.55284 -0.12915 0.27725 1.15284 -0.05684 0.12278 0.23627 -0.22804 0.03296 0.11261 0.04315 0.04438 -0.01379 0.41959 -0.66037 -0.44777 -0.00072 -0.02031 -0.04903 -0.02965 0.03928 0.01115 0.01912 -0.01645 -0.01871 -0.02888 0.00100 0.00047 -0.00292 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21709 0.79366 1.29248 1.07122 1.28828 0.46393 0.28764 0.47690 0.01418 0.00985 0.01454 1.21588 0.79187 1.22843 1.11439 1.30504 0.39104 0.32201 0.48981 0.01729 0.01785 0.01876 1.13231 0.85939 0.95233 0.90052 1.03358 1.16850 1.25389 0.26631 0.34153 0.45676 1.16049 0.82957 0.95889 0.76680 1.02024 0.83520 0.83386 0.15636 0.20650 0.21920 1.16047 0.82956 0.95552 0.78603 0.80745 1.01252 0.87278 0.20868 0.16207 0.20854 1.17432 0.81397 0.75480 0.39791 0.89998 0.88933 0.82918 -0.10908 -0.27252 0.09018 1.17439 0.81393 0.75492 0.55547 0.90814 0.90731 0.79473 0.10003 0.16365 0.20478 1.17435 0.81388 0.75445 0.56447 0.91485 0.91153 0.79392 0.04738 0.11236 0.17415 1.17441 0.81393 0.77408 0.28333 0.78769 0.91304 0.83994 0.02370 -0.21652 0.06379 1.17444 0.81395 0.73305 0.73787 0.92339 0.78537 0.84032 0.15695 0.03344 0.23043 1.17443 0.81397 0.73198 0.75979 0.89773 0.81752 0.83934 0.13479 0.02548 0.21654 1.17445 0.81381 0.76059 0.61345 0.91552 0.90258 0.76076 0.00333 0.19408 0.21314 1.17420 0.81416 0.74432 0.37795 0.89775 0.87471 0.88235 -0.10562 -0.08609 0.13901 1.17457 0.81366 0.78232 0.34085 0.92357 0.80934 0.80206 0.15135 0.23093 0.21256 1.17457 0.81354 0.78391 0.35934 0.78943 0.91520 0.82877 0.25184 0.14357 0.19053 0.51033 0.23127 0.50701 0.21788 0.51158 0.22791 0.46931 0.16541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N N C C C C C C C C C C H H H H 0.070242 0.087645 -0.365131 0.012886 -0.003628 0.531913 -0.377353 -0.261332 0.542604 -0.429212 -0.411576 -0.351700 0.287259 -0.241210 -0.250708 0.258396 0.275109 0.260517 0.365281 0.00000 1.90325673e+00 3.68098978e-01 -1.16618413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8376 0.9356 -0.2964 4.9361 -126.0427 -107.0907 -105.8200 -9.6365 3.2964 0.0473 -13.0582 5.8937 7.1645 -9.6365 3.2964 0.0473 4.7828 57.8250 31.8758 -24.2654 -31.6273 42.8899 -51.1469 15.4005 -3.0727 -18.7982 -5772.7679 -1847.5841 -571.2015 -226.5664 -7.6729 -270.9617 406.3408 42.8952 425.6586 -1139.0967 -949.4017 -392.4324 138.6016 42.7403 -79.4656 0 -594.1392747 8.034E-9 6.576E-5 -9.7084538,4.3818511,5.3266027,-7.1645152,2.4508187,0.0351743 C01 [X(C10H4Br2N2O1)] 1.9032567 0.368099 -0.1166184 @ 0.000002844 -0.000027980 0.000014345 0.000013851 0.000026727 -0.000013255 0.000017929 0.000045880 -0.000035972 0.000004615 -0.000180013 -0.000005182 0.000001319 0.000047032 -0.000020357 -0.000075866 0.000011882 0.000033228 -0.000019180 0.000023396 -0.000023170 -0.000002700 -0.000001298 0.000006295 -0.000024633 -0.000004079 0.000021252 0.000022755 0.000007439 -0.000014495 0.000025845 -0.000008455 0.000010811 0.000047022 -0.000008288 -0.000019654 -0.000023982 -0.000228821 -0.000061993 0.000035059 0.000356893 0.000042552 -0.000027085 -0.000027698 0.000036284 0.000004482 -0.000010000 -0.000000601 0.000012214 -0.000006130 0.000001315 0.000003425 0.000008173 0.000013184 -0.000017914 -0.000024660 0.000015412 323.9277999999999 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000193069 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H4Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.9277999999999 0 1 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23007.inp" -scrdir="/scratch/" chk=000193069-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (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| 0.000359 0.000071 0.007402 0.002365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.4196622439 160 366 160 50 50 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9277999999999 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.800954 0.000000 3.154572 3.068114 0.000000 8.563379 8.640688 9.224758 0.000000 5.173943 8.174020 7.179987 4.455984 0.000000 4.260822 4.260018 4.246677 4.978257 4.001694 0.000000 4.758087 2.909587 3.694142 5.875151 5.431545 1.430008 0.000000 2.921412 4.778528 3.749119 5.807712 3.530583 1.429034 2.454297 0.000000 2.910800 2.911627 1.376370 7.848610 5.989058 2.870856 2.452753 2.476871 0.000000 1.962846 4.233319 2.472229 7.180129 4.708982 2.441504 2.795512 1.396721 1.426528 0.000000 4.236741 1.941799 2.408881 7.245311 6.262183 2.467581 1.399760 2.836732 1.422327 2.434869 0.000000 5.480468 5.351137 5.698773 3.532916 3.617837 1.456821 2.456597 2.560822 4.324411 3.811442 3.760756 0.000000 5.930671 6.711327 6.750808 2.637190 2.634742 2.588488 3.802977 3.189649 5.382944 4.577614 5.034976 1.388873 0.000000 7.368272 7.715985 8.090745 1.196545 3.500768 3.855612 4.869851 4.617564 6.715009 5.996134 6.203155 2.445134 1.440657 0.000000 5.364037 7.422352 6.855117 3.509531 1.197068 3.164673 4.570018 3.106059 5.560464 4.451822 5.577377 2.505409 1.437737 2.435797 0.000000 5.852736 2.996890 4.563070 5.673034 6.057692 2.188072 1.094753 3.448829 3.437487 3.890249 2.155629 2.646203 4.028925 4.821711 5.061752 0.000000 3.003409 5.869237 4.622298 5.579967 2.557781 2.201547 3.456122 1.091080 3.453111 2.152282 3.927501 2.843011 2.966951 4.390360 2.409331 4.370037 0.000000 6.395460 5.245640 6.172196 3.396971 4.609559 2.159298 2.570758 3.490764 4.836207 4.599726 3.970209 1.098504 2.097725 2.567462 3.443246 2.280798 3.911907 0.000000 2.529518 4.064806 0.996876 9.639461 7.138673 4.714270 4.416578 3.927032 1.965915 2.536807 3.252960 6.165105 7.077242 8.472081 6.979711 5.371277 4.622795 6.768740 0.000000 C10H4Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9277999999999 AuxInfo=1/0/N:12,7,8,14,15,6,13,11,10,9,2,1,4,5,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:19BrBrON1N1C3C3C3C3C3C3C3C3C2C2HHHH/rB:;;;;;s6;s6;s3;s1s8s9;s2s7s9;s6;s12;s4s13;s5s13;s7;s8;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.3433138 0.2159170 0.1325523 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= 4656 NPrTT= 23733 LenC2= 4306 LenP2D= 14939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 4.10D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 157 157 157 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -593.976350952928 -593.914985639356 0.061365313573 -594.079467412753 -0.164481773397 -594.072206363613 0.007261049139 -594.107799921040 -0.035593557427 -594.138607932689 -0.030808011649 -594.139199603128 -0.000591670439 -594.139232518082 -0.000032914954 -594.139250896454 -0.000018378372 -594.139252752465 -0.000001856011 -594.139253025638 -0.000000273173 -594.139253062915 -0.000000037276 -594.139253064733 -0.000000001819 -594.139253065150 -0.000000000417 -594.139253065178 -0.000000000028 -594.139253065181 -0.000000000004 -594.139253065 16 5.735204165099e+02 -2.898801106187e+03 9.677217743680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137764. IVT= 97564 IEndB= 97564 NGot= 939524096 MDV= 856472893 LenX= 856472893 LenY= 856446852 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523742 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046237. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 9.17D-15 1.67D-09 XBig12= 1.29D+03 3.06D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.17D-15 1.67D-09 XBig12= 3.68D+02 4.63D+00. 57 vectors produced by pass 2 Test12= 9.17D-15 1.67D-09 XBig12= 4.56D+00 3.68D-01. 57 vectors produced by pass 3 Test12= 9.17D-15 1.67D-09 XBig12= 9.00D-03 1.46D-02. 56 vectors produced by pass 4 Test12= 9.17D-15 1.67D-09 XBig12= 5.68D-06 3.45D-04. 21 vectors produced by pass 5 Test12= 9.17D-15 1.67D-09 XBig12= 1.07D-09 4.09D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.67D-09 XBig12= 9.61D-14 4.24D-08. 1 vectors produced by pass 7 Test12= 9.17D-15 1.67D-09 XBig12= 2.37D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 309 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.693 -11.796 197.884 -0.003 0.040 53.580 648.132 -26.673 404.725 0.014 0.147 76.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.300S 2017-10-22T23:02:55.000+02:00 -18.84647 -14.04962 -14.04184 -10.03689 -10.00999 -10.00799 -10.00333 -9.98411 -9.98409 -9.97651 -9.97636 -9.96627 -9.96544 -1.03324 -0.87398 -0.86016 -0.85262 -0.81057 -0.80245 -0.77246 -0.73262 -0.71207 -0.65955 -0.61219 -0.58809 -0.56542 -0.54853 -0.50104 -0.48548 -0.44037 -0.42820 -0.42690 -0.42284 -0.40019 -0.39646 -0.37672 -0.35694 -0.35548 -0.33875 -0.33487 -0.33058 -0.32982 -0.32360 -0.31681 -0.31020 -0.30579 -0.27737 -0.27728 -0.25612 -0.23740 -0.14650 -0.10088 -0.09228 -0.06576 -0.06205 -0.05551 -0.02791 -0.01905 -0.00588 0.02536 0.03116 0.03731 0.04226 0.04677 0.05043 0.05189 0.05844 0.07626 0.07973 0.10239 0.12033 0.14840 0.15603 0.16342 0.18133 0.19539 0.21672 0.22038 0.23058 0.24595 0.26024 0.26181 0.28141 0.29009 0.29648 0.30433 0.30553 0.30915 0.32345 0.33923 0.34232 0.35163 0.35446 0.35743 0.36257 0.37338 0.37981 0.38820 0.39034 0.39888 0.40420 0.40555 0.42129 0.43119 0.43651 0.44164 0.45732 0.46882 0.48276 0.49621 0.50714 0.52183 0.53960 0.57165 0.57980 0.58602 0.59307 0.60307 0.62242 0.63246 0.66481 0.68086 0.72622 0.74259 0.77265 0.78926 0.81971 0.82863 0.85638 0.93376 0.93493 0.96279 0.99310 1.00059 1.03279 1.05505 1.06172 1.07086 1.09178 1.23773 1.29570 1.32682 1.35078 1.37024 1.70557 7.47692 8.26707 22.20700 22.40001 22.50712 22.50885 22.57378 22.59955 22.61921 22.66683 22.69709 22.74235 31.44923 31.46939 41.48041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N N C C C C C C C C C C H H H H 0.070186 0.087636 -0.365169 0.012863 -0.003616 0.531809 -0.377406 -0.261320 0.542656 -0.429125 -0.411510 -0.351746 0.287277 -0.241171 -0.250736 0.258434 0.275121 0.260544 0.365272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O N N C C C C C C C C C C 0.070186 0.087636 0.000103 0.012863 -0.003616 0.531809 -0.118972 0.013801 0.542656 -0.429125 -0.411510 -0.091202 0.287277 -0.241171 -0.250736 0.00000 -1.93736954e+00 1.33734001e-01 -2.61820056e-03 2.92692699e+02 -1.17955997e+01 1.97884296e+02 -3.46440427e-03 4.04653523e-02 5.35803945e+01 -3.8561 -3.0970 -0.0008 -0.0007 -0.0005 2.5094 28.8305 60.8317 69.4744 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 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 28.8301 60.8314 69.4742 81.6224 113.3432 136.8339 151.8448 181.4769 194.6560 234.2908 258.2283 280.1687 286.4942 365.6344 375.0535 438.6765 456.2906 477.0051 504.6042 526.5749 594.6510 601.1870 607.1327 654.4210 705.1572 737.5080 776.2582 807.4938 886.7660 894.2436 916.5884 958.2146 1040.1430 1133.5252 1152.1942 1230.0529 1254.7789 1309.1299 1345.8015 1389.5807 1413.6292 1469.9872 1535.3829 1579.5183 1594.1230 2163.4160 2175.8192 3122.1009 3156.4254 3196.4824 3454.5503 12.4546 8.6679 17.5200 11.0698 21.1410 17.1845 13.4947 8.4755 4.6651 19.4104 7.9963 6.6524 11.1721 8.1410 5.1960 10.1154 8.3545 1.7174 1.8859 5.2192 11.7366 10.0904 4.0295 5.9834 9.0663 4.8453 7.1808 7.0317 1.4325 1.4306 7.1665 1.5187 3.5658 1.7136 3.4478 1.9651 1.6527 2.9205 2.4711 2.1018 5.0969 3.6895 6.1278 6.2890 7.3190 12.6180 12.6356 1.0896 1.0927 1.0923 1.0648 0.0061 0.0189 0.0498 0.0435 0.1600 0.1896 0.1833 0.1645 0.1041 0.6278 0.3142 0.3077 0.5403 0.6412 0.4306 1.1469 1.0248 0.2302 0.2829 0.8527 2.4452 2.1487 0.8751 1.5098 2.6561 1.5528 2.5494 2.7014 0.6637 0.6740 3.5474 0.8216 2.2729 1.2973 2.6968 1.7518 1.5331 2.9490 2.6370 2.3912 6.0010 4.6972 8.5111 9.2444 10.9584 34.7953 35.2444 6.2575 6.4139 6.5759 7.4867 1.3306 2.2968 1.7786 0.0026 1.4672 2.7180 1.0389 6.2657 2.5242 0.1304 7.0278 0.7457 1.4857 7.3949 0.2806 1.7359 0.3118 68.5062 70.0018 8.5002 9.9237 34.1905 5.6107 2.3393 62.2173 16.6938 12.8579 5.1032 4.8578 6.1316 8.1200 28.9819 2.7812 247.7784 24.4175 82.7181 140.4011 42.7619 33.8141 118.5874 23.5993 102.2016 57.3586 220.6417 0.9992 7.3355 55.4006 5.0203 0.4552 6.3653 131.6155 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.32 0.00 0.00 0.70 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.37 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.38 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.19 0.00 0.00 0.41 0.00 0.00 0.03 0.00 0.00 -0.33 0.00 0.00 -0.29 0.00 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.33 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 0.26 0.21 -0.10 0.00 -0.16 0.05 0.00 0.02 0.01 0.00 0.32 0.55 0.00 -0.36 0.12 0.00 -0.04 -0.17 0.00 -0.07 -0.14 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.03 -0.11 0.00 -0.06 -0.07 0.00 -0.01 -0.11 0.00 -0.07 0.05 0.00 0.10 0.27 0.00 -0.24 0.09 0.00 -0.12 -0.14 0.00 0.01 -0.20 0.00 0.09 -0.11 0.00 0.08 0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.62 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.32 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.65 0.21 0.12 0.00 0.14 -0.21 0.00 -0.08 0.09 0.00 -0.38 -0.27 0.00 -0.62 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