Gaussian 09 GINC-KIMIK2072 CBGUSER 000191726 EM64L-G09RevD.01 19-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 178.08189999999996 0 1 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20429.inp" -scrdir="/scratch/" chk=000191726.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 8 19 11 13 24 13 10 12 12 20 21 12 22 23 9 10 14 11 15 16 17 18 13 1.4373 0.9877 1.1997 1.3652 0.9986 1.2022 1.4695 1.3066 1.4375 1.0209 1.0167 1.4295 1.0141 1.0124 1.5396 1.5468 1.114 1.4908 1.1196 1.1162 1.1121 1.1166 1.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 12 12 20 12 12 22 1 1 1 9 9 10 8 8 8 11 11 15 5 5 5 8 8 17 2 2 9 5 5 6 3 3 4 1 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 19 24 12 20 21 21 22 23 23 9 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 13 13 6 7 7 4 11 11 109.6965 113.1026 122.6407 112.9389 113.9739 109.7411 116.452 115.6817 111.0378 102.2888 110.9407 108.0979 112.6053 111.5111 111.0009 114.4346 107.6812 109.3757 110.7961 110.7797 103.1305 105.8811 111.5072 112.8495 110.0137 108.8414 107.7151 128.0944 119.6413 112.2237 118.1305 128.3125 113.5449 122.3207 109.113 128.5553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 24 24 12 12 12 10 10 20 20 21 21 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 8 8 15 15 16 16 2 2 9 9 1 1 1 3 3 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 13 13 10 10 10 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 10 14 4 11 8 17 18 6 7 5 7 5 7 5 6 5 6 11 15 16 11 15 16 11 15 16 5 17 18 5 17 18 5 17 18 2 13 2 13 2 13 3 4 3 4 -168.4679 -48.1649 73.757 2.8658 -178.2455 172.036 -68.3229 53.0733 172.6149 -8.7395 4.7064 -174.1344 130.8351 -48.0057 158.7914 -22.5115 25.6216 -155.6813 -176.2834 -52.6318 58.767 64.5783 -171.7701 -60.3713 -60.9691 62.6825 174.0813 64.5206 -56.096 -173.9012 178.4863 57.8697 -59.9355 -55.69 -176.3066 65.8882 -8.9735 173.3792 -130.9386 51.4141 115.2316 -62.4157 96.8665 -84.3345 -85.2637 93.5353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4507 LenP2D= 15197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00204 0.00247 0.00442 0.00758 0.01091 0.01175 0.01307 0.01933 0.02073 0.02167 0.02749 0.02869 0.03612 0.03839 0.04189 0.04839 0.05116 0.05243 0.06033 0.06278 0.07685 0.09647 0.10752 0.13120 0.13524 0.15457 0.15868 0.15960 0.15985 0.16122 0.16333 0.18824 0.19374 0.22409 0.23352 0.24636 0.24951 0.25135 0.25303 0.25663 0.26365 0.26474 0.29311 0.30012 0.31519 0.31977 0.32085 0.32198 0.32240 0.33421 0.35118 0.39950 0.40703 0.43378 0.44135 0.44916 0.45336 0.45637 0.46978 0.48131 0.49807 0.51982 0.66011 0.92999 1.03439 RFO step: Lambda=-8.18529265D-08. 1 2 3 0.00121281 0.00000114 0.00000000 0.00000067 0.00000014 0.00000014 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 2.76190 1.90968 2.37080 2.64493 1.88296 2.35130 2.79238 2.48207 2.64357 1.92364 1.92397 2.64276 1.92133 1.91936 2.89658 2.94146 2.10102 2.85482 2.09472 2.09715 2.10549 2.09860 2.94407 1.78434 1.91971 2.10210 2.01767 2.09638 2.05713 2.11328 2.08534 2.06461 1.85410 1.89423 1.92089 1.99860 1.91487 1.88071 2.00727 1.90673 1.92178 1.90000 1.90615 1.81160 1.84368 1.93449 1.99226 1.91286 1.89008 1.88887 2.18197 2.05011 2.05109 2.09016 2.19865 1.99423 2.15502 1.93985 2.18832 -2.73936 -0.58222 1.47201 0.00688 -3.13540 3.00218 -1.21044 0.92767 3.00801 -0.11401 -0.03293 3.09129 2.60764 -0.55133 2.80982 -0.31314 -0.11486 3.04537 -3.04962 -0.90751 1.07137 1.14314 -2.99793 -1.01905 -0.97385 1.16826 -3.13605 0.68900 -1.39591 2.83018 2.75687 0.67196 -1.38513 -1.39065 2.80762 0.75052 -0.03610 3.10957 -2.18181 0.96386 2.13434 -1.00317 3.05500 -0.08729 -0.09036 3.05053 -0.00004 0.00005 0.00000 0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00011 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00015 0.00002 0.00001 -0.00002 0.00006 -0.00007 -0.00002 0.00009 0.00003 0.00004 0.00004 0.00004 0.00002 -0.00006 0.00019 0.00002 0.00011 -0.00006 0.00006 0.00006 -0.00002 0.00000 0.00006 -0.00014 0.00006 -0.00008 -0.00007 -0.00012 -0.00013 0.00005 -0.00007 0.00003 0.00005 0.00001 -0.00006 0.00003 -0.00006 -0.00010 0.00024 0.00002 -0.00003 -0.00013 0.00001 0.00006 0.00005 -0.00010 -0.00010 0.00015 -0.00006 0.00007 -0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00044 -0.00046 -0.00050 -0.00016 -0.00042 0.00040 0.00035 0.00023 0.00040 -0.00014 0.00016 0.00063 -0.00045 0.00003 0.00032 -0.00019 0.00113 0.00062 0.00049 0.00057 0.00072 0.00045 0.00053 0.00068 0.00054 0.00063 0.00078 -0.00005 -0.00010 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00010 -0.00006 -0.00055 -0.00030 -0.00078 -0.00052 -0.00070 -0.00045 -0.00089 -0.00115 -0.00112 -0.00138 -0.00016 0.00006 -0.00001 0.00003 0.00005 0.00002 -0.00008 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00007 0.00020 -0.00003 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00023 0.00013 -0.00006 0.00004 0.00005 -0.00001 0.00007 -0.00004 -0.00005 0.00026 0.00000 -0.00008 -0.00008 -0.00006 -0.00004 0.00003 0.00005 -0.00002 0.00002 -0.00015 0.00007 0.00015 0.00008 -0.00008 -0.00003 -0.00009 -0.00004 -0.00008 0.00007 0.00001 0.00002 -0.00012 0.00010 -0.00008 0.00006 0.00002 0.00104 0.00110 0.00101 0.00029 0.00030 0.00074 0.00084 0.00079 0.00025 0.00004 0.00005 0.00023 0.00022 0.00040 0.00031 0.00011 0.00037 0.00018 -0.00031 -0.00023 -0.00012 -0.00044 -0.00036 -0.00026 -0.00029 -0.00021 -0.00010 -0.00107 -0.00124 -0.00112 -0.00079 -0.00096 -0.00084 -0.00094 -0.00111 -0.00100 -0.00114 -0.00089 -0.00124 -0.00100 -0.00126 -0.00101 -0.00055 -0.00054 -0.00078 -0.00077 -0.00016 0.00021 0.00001 0.00004 0.00003 0.00008 -0.00015 -0.00006 0.00011 0.00004 0.00003 0.00006 0.00003 0.00002 0.00001 0.00039 -0.00001 0.00017 -0.00006 0.00005 0.00005 -0.00002 -0.00004 -0.00017 0.00000 -0.00001 -0.00004 -0.00002 -0.00014 -0.00006 0.00001 -0.00011 0.00029 0.00004 -0.00007 -0.00014 -0.00002 -0.00010 -0.00008 0.00030 0.00001 -0.00001 -0.00028 0.00008 0.00021 0.00014 -0.00018 -0.00013 0.00007 -0.00010 -0.00001 -0.00002 0.00002 0.00002 -0.00010 0.00010 -0.00008 0.00007 0.00001 0.00061 0.00064 0.00050 0.00013 -0.00012 0.00114 0.00119 0.00102 0.00064 -0.00010 0.00021 0.00086 -0.00023 0.00043 0.00063 -0.00008 0.00150 0.00079 0.00018 0.00034 0.00060 0.00001 0.00017 0.00043 0.00025 0.00042 0.00067 -0.00112 -0.00134 -0.00118 -0.00080 -0.00102 -0.00086 -0.00100 -0.00122 -0.00106 -0.00169 -0.00119 -0.00202 -0.00152 -0.00196 -0.00146 -0.00144 -0.00169 -0.00190 -0.00215 2.76174 1.90989 2.37082 2.64497 1.88299 2.35138 2.79223 2.48201 2.64367 1.92367 1.92401 2.64282 1.92136 1.91938 2.89659 2.94185 2.10101 2.85498 2.09466 2.09720 2.10554 2.09858 2.94403 1.78416 1.91971 2.10210 2.01763 2.09636 2.05700 2.11322 2.08535 2.06450 1.85439 1.89428 1.92082 1.99846 1.91485 1.88061 2.00719 1.90702 1.92178 1.89999 1.90588 1.81168 1.84389 1.93463 1.99208 1.91273 1.89015 1.88877 2.18197 2.05009 2.05112 2.09018 2.19854 1.99433 2.15494 1.93992 2.18832 -2.73875 -0.58158 1.47251 0.00701 -3.13551 3.00332 -1.20925 0.92870 3.00865 -0.11411 -0.03272 3.09216 2.60741 -0.55090 2.81045 -0.31321 -0.11336 3.04616 -3.04944 -0.90716 1.07197 1.14315 -2.99776 -1.01863 -0.97359 1.16868 -3.13537 0.68788 -1.39725 2.82900 2.75607 0.67094 -1.38599 -1.39165 2.80640 0.74946 -0.03779 3.10838 -2.18383 0.96234 2.13238 -1.00463 3.05357 -0.08898 -0.09225 3.04839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000021 0.004368 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575199e-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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 8 19 11 13 24 13 10 12 12 20 21 12 22 23 9 10 14 11 15 16 17 18 13 1.4615 1.0106 1.2546 1.3996 0.9964 1.2443 1.4777 1.3135 1.3989 1.0179 1.0181 1.3985 1.0167 1.0157 1.5328 1.5566 1.1118 1.5107 1.1085 1.1098 1.1142 1.1105 1.5579 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 10 12 12 20 12 12 22 1 1 1 9 9 10 8 8 8 11 11 15 5 5 5 8 8 17 2 2 9 5 5 6 3 3 4 1 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 19 24 12 20 21 21 22 23 23 9 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 13 13 6 7 7 4 11 11 102.2351 109.9915 120.4417 115.6039 120.1138 117.8649 121.0821 119.4813 118.2936 106.232 108.5316 110.0586 114.5114 109.7141 107.7567 115.0081 109.2475 110.1098 108.8623 109.2144 103.797 105.6349 110.8382 114.1483 109.5989 108.2937 108.2245 125.0178 117.4628 117.519 119.7573 125.9731 114.2611 123.4734 111.1452 125.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 19 19 19 24 24 12 12 12 10 10 20 20 21 21 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 8 8 15 15 16 16 2 2 9 1 1 1 3 3 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 8 8 8 13 13 10 10 10 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 9 10 14 4 11 8 17 18 6 7 5 7 5 7 5 6 5 6 11 15 16 11 15 16 11 15 16 5 17 18 5 17 18 5 17 18 2 13 2 13 2 13 3 4 3 -156.9536 -33.3585 84.3401 0.3942 -179.6451 172.0122 -69.3531 53.1517 172.3462 -6.5325 -1.8865 177.1181 149.4065 -31.5888 160.991 -17.9413 -6.5811 174.4866 -174.7302 -51.9962 61.385 65.4973 -171.7687 -58.3875 -55.7973 66.9366 -179.6822 39.4768 -79.9798 162.1572 157.9572 38.5006 -79.3624 -79.6785 160.8649 43.0019 -2.0686 178.1655 -125.0087 55.2254 122.2884 -57.4775 175.0389 -5.0013 -5.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280108 0.000000 5.246585 3.130245 0.000000 5.600613 3.187831 2.250399 0.000000 2.869072 4.255053 6.650948 6.660437 0.000000 4.931181 6.359599 8.954048 8.921703 2.354762 0.000000 5.150181 5.128656 8.044916 7.550310 2.463055 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7.145255 3.995130 2.623794 4.650050 1.557934 7.051996 0.000000 2.118223 2.826481 4.726883 5.219644 2.804989 5.005656 4.694723 1.111812 2.176085 2.171303 2.800622 3.984681 4.269046 0.000000 2.564579 3.177332 2.587508 4.049445 4.535451 6.840434 6.426361 2.167581 1.108478 3.536476 2.143296 5.789003 2.838748 2.549543 0.000000 2.655244 3.169009 2.701229 4.029230 4.000453 6.217655 5.532340 2.179625 1.109763 2.845848 2.148792 5.085837 2.861520 3.099070 1.745576 0.000000 2.872443 3.449451 4.946867 5.412532 2.143878 4.082375 3.055616 2.197204 2.709417 1.114175 3.300871 2.825606 4.537459 3.077795 3.725215 2.516376 0.000000 3.380689 2.576616 5.324090 5.214114 2.181614 4.135876 2.809579 2.177455 2.995147 1.110532 3.058128 2.771223 4.528527 2.374113 3.979525 3.420171 1.802385 0.000000 1.010559 4.809103 5.852394 6.926893 1.898702 3.679499 4.289627 1.945076 3.200571 2.330092 4.470781 3.102524 5.809029 2.468600 3.530465 3.407120 2.845031 3.307346 0.000000 4.304834 6.969672 8.834942 9.487713 2.500846 1.017944 3.260499 4.713839 6.130832 3.968519 7.071668 2.055224 8.537467 4.953929 6.710945 6.243023 4.402501 4.562507 3.301197 0.000000 5.589990 7.305658 9.648977 9.931170 3.219732 1.018122 2.580745 5.615502 6.998678 4.506676 7.656292 2.103022 9.138224 5.773054 7.746868 7.133495 4.897328 4.752692 4.649383 1.744012 0.000000 5.817499 6.245651 8.722421 8.637016 3.301652 2.551998 1.016723 5.367467 6.412075 3.865501 6.712875 2.111307 8.041551 5.705020 7.391467 6.406026 3.894171 3.796518 5.129684 3.553203 2.473862 0.000000 4.926970 4.537224 7.196372 6.941399 2.678169 3.281712 1.015681 4.122589 5.002274 2.600469 5.086281 2.094148 6.401848 4.427558 6.035651 5.103824 2.699792 2.224997 4.478841 4.116675 3.566427 1.744787 0.000000 5.915345 4.355840 0.996420 2.428692 7.459417 9.747006 8.729609 5.288307 3.759494 6.125848 3.318101 8.518503 1.976213 5.700933 3.532933 3.628279 5.850151 6.242396 6.830341 9.812367 10.609612 9.598030 8.058176 0.000000 1.7718274 0.2959543 0.2647337 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5050 NPrTT= 25957 LenC2= 4492 LenP2D= 15184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.93D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.164063131424 -699.271468632280 -0.107405500856 -699.396651161542 -0.125182529263 -698.464528078290 0.932123083252 -699.412687729807 -0.948159651517 -699.514459915414 -0.101772185607 -699.516393407765 -0.001933492351 -699.516516364179 -0.000122956415 -699.516527920470 -0.000011556290 -699.516535103540 -0.000007183070 -699.516523894625 0.000011208915 -699.516523845681 0.000000048944 -699.516523991871 -0.000000146190 -699.516524014345 -0.000000022475 -699.516524022353 -0.000000008008 -699.516524022716 -0.000000000363 -699.516524022780 -0.000000000064 -699.516524022795 -0.000000000015 -699.516524023 18 6.969451263901e+02 -3.220413505701e+03 1.033784765702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.28826504e-01 1.09741782e-01 6.64534423e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002284381 -0.006963747 -0.021559611 -0.041745215 0.009892318 0.072430123 0.012784168 -0.027250278 0.006768976 0.016812950 0.070516255 -0.016054050 -0.004223280 0.000961359 -0.006166495 0.011842103 0.005674487 0.008691138 0.001386784 -0.013215153 -0.014301079 0.006048062 0.009761239 0.001435599 -0.006398961 -0.013447226 -0.010070670 -0.000499690 -0.001883919 0.012723426 0.051108114 -0.001781372 -0.064221263 -0.010524715 -0.004154470 0.001667330 -0.021126898 -0.046080898 0.010298202 -0.000940003 0.007993951 0.004728122 -0.001757877 0.004876165 0.005440549 -0.000945606 -0.000069499 0.004751502 0.002386929 -0.001184176 -0.002559052 -0.001497704 -0.002201568 -0.002762702 -0.005308018 -0.000287840 0.004240198 0.005245353 -0.000138313 -0.006482904 -0.009218722 0.005492362 0.006270714 -0.009905834 -0.001346591 0.001379869 0.011580599 0.002939620 0.003900266 -0.002818156 0.001897294 -0.000548188 0.072430123 0.018879078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.538794522243 -699.538903344838 -0.000108822595 -699.538901949465 0.000001395373 -699.538904227782 -0.000002278316 -699.538981317384 -0.000077089603 -699.538980631736 0.000000685648 -699.538981522029 -0.000000890292 -699.538981504990 0.000000017039 -699.538981534580 -0.000000029590 -699.538981536350 -0.000000001770 -699.538981536376 -0.000000000026 -699.538981536398 -0.000000000022 -699.538981536401 -0.000000000004 -699.538981536 13 6.964731861296e+02 -3.214548723332e+03 1.031279918443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.832527 -18.790837 -18.788052 -18.724083 -14.022649 -14.014118 -13.969796 -10.054848 -10.019990 -10.009270 -9.940869 -9.919637 -9.911348 -1.038911 -0.983380 -0.958231 -0.907029 -0.896841 -0.805889 -0.793212 -0.719836 -0.662405 -0.624720 -0.562192 -0.538487 -0.513107 -0.503111 -0.491562 -0.465356 -0.439575 -0.435968 -0.430617 -0.421641 -0.414260 -0.400680 -0.379600 -0.374451 -0.360565 -0.355452 -0.336952 -0.330509 -0.313237 -0.295700 -0.262959 -0.256611 -0.232768 -0.229054 -0.214369 -0.195812 -0.184500 -0.130442 -0.015398 0.004840 0.020680 0.035321 0.070416 0.088435 0.094354 0.104433 0.112626 0.124813 0.136609 0.143668 0.158812 0.164969 0.169182 0.174306 0.184319 0.194016 0.198958 0.222154 0.238993 0.252470 0.260778 0.267694 0.283742 0.292618 0.306234 0.327979 0.333746 0.346241 0.356755 0.372530 0.382307 0.387015 0.417132 0.420169 0.427063 0.438579 0.444254 0.452040 0.474133 0.482127 0.493016 0.509761 0.523437 0.532442 0.555390 0.593036 0.595530 0.626318 0.636447 0.661588 0.681679 0.690774 0.702835 0.751061 0.759990 0.760858 0.776765 0.788578 0.802864 0.835144 0.853674 0.872604 0.878780 0.901272 0.930586 0.935347 0.954344 0.969930 0.977010 1.011563 1.030001 1.063152 1.090711 1.098703 1.114490 1.148905 1.201695 1.257778 1.317002 1.385660 1.427066 1.458797 1.552463 1.635010 1.676330 1.766095 22.319612 22.379774 22.506510 22.531893 22.616560 22.661187 31.414089 31.479491 31.551747 41.428165 41.500022 41.512695 41.564270 29.116092 29.116817 29.116642 29.118144 22.047183 22.046923 22.047172 15.956422 15.956227 15.961403 15.959745 15.957912 15.954156 2.514189 2.674245 2.878585 2.128290 2.168830 1.987106 2.017431 1.634156 1.726895 1.728293 1.734930 1.775578 1.718758 1.435992 1.420291 1.356311 1.519811 1.570350 2.040609 1.761714 1.561857 1.642987 1.472486 2.074579 2.228707 1.633981 1.673187 1.512293 1.421383 2.378022 2.321229 2.254772 1.754015 2.240482 2.000923 1.937096 1.981394 2.208392 2.335028 1.930451 1.615695 1.338749 1.424742 1.726681 1.287175 1.509512 1.338238 2.776398 1.513438 1.309530 1.641121 1.480126 1.955340 1.755125 1.591632 1.969812 1.677464 1.702404 1.443788 1.490655 1.578794 1.618408 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85947 0.94237 0.92353 1.07806 1.24399 1.11734 0.30539 0.47294 0.39791 1.13258 0.85908 0.98296 0.86840 1.24413 1.02805 1.08150 0.38483 0.34864 0.23533 1.13238 0.85937 0.95574 0.88532 1.08113 1.23703 1.12436 0.29730 0.48119 0.35160 1.13258 0.85909 0.98371 0.85293 1.20295 1.01331 1.14527 0.35642 0.30560 0.33534 1.15957 0.83063 0.85950 0.70940 0.88873 1.07210 1.01113 -0.03781 0.34412 0.34876 1.15910 0.83134 0.82233 0.73385 0.95551 1.07154 1.11785 0.17658 0.36064 0.40572 1.15905 0.83144 0.81838 0.71872 1.00641 0.99429 1.15625 0.25024 0.25299 0.46740 1.17444 0.81406 0.74157 0.54232 0.86533 0.85153 0.82443 0.03941 0.13065 0.04879 1.17423 0.81411 0.72935 0.63938 0.89964 0.91067 0.89060 0.11433 0.21622 0.12828 1.17432 0.81425 0.73072 0.64870 0.81219 0.88515 0.94295 0.04208 0.15890 0.25246 1.17469 0.81386 0.79703 0.38790 0.85390 0.72921 0.85839 0.05371 0.13626 0.04656 1.17446 0.81462 0.78430 0.18168 0.88955 0.82521 0.80647 0.00592 0.12387 0.15676 1.17470 0.81385 0.81213 0.27935 0.88500 0.76686 0.77139 0.15247 0.14612 0.09322 0.51587 0.27965 0.49896 0.21364 0.49981 0.23536 0.51064 0.27822 0.51222 0.26052 0.45964 0.17753 0.48979 0.18577 0.49491 0.20616 0.49288 0.19255 0.49197 0.16669 0.47018 0.13930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.473347 -0.165504 -0.405420 -0.187198 -0.186123 -0.634471 -0.655173 -0.032532 -0.516815 -0.461715 0.148487 0.237156 0.104910 0.204481 0.287403 0.264832 0.211140 0.227262 0.362825 0.324438 0.298929 0.314570 0.341338 0.390527 0.00000 -1.51350828e+00 8.08541782e-01 -3.94776321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8470 2.0551 -1.0034 4.4754 -40.0546 -76.6508 -87.6501 -7.6971 -14.1340 -5.9782 28.0639 -8.5323 -19.5316 -7.6971 -14.1340 -5.9782 -71.6343 -34.6360 -38.1723 -16.9355 -14.8143 -38.6553 4.8135 -19.5615 -9.0188 -37.4457 -2577.4854 -489.8280 -439.3990 -198.9033 -396.2382 -223.0516 -140.2488 -127.8808 -156.3841 -665.2443 -790.6562 -160.9760 -61.5462 -74.6366 -72.8528 0 -699.5389815 3.63E-9 3.074E-5 20.8648389,-6.3435428,-14.5212961,-5.7226215,-10.5083181,-4.4446495 C01 [X(C6H11N3O4)] -1.5135083 0.8085418 -0.3947763 @ 0.000074566 -0.000007530 0.000024910 -0.000001040 0.000015006 -0.000008640 0.000012457 -0.000012489 -0.000057520 0.000010167 0.000015558 -0.000007155 -0.000022499 0.000030412 0.000053208 -0.000015374 -0.000018570 -0.000006563 0.000020532 -0.000004598 0.000047138 0.000070644 -0.000073368 -0.000076542 -0.000047488 -0.000015845 -0.000006370 -0.000082509 0.000026187 0.000018401 0.000031449 -0.000011983 0.000000716 0.000047848 0.000027182 -0.000075955 -0.000037203 -0.000017212 0.000078608 -0.000008628 0.000002277 -0.000009834 0.000011897 0.000011790 -0.000008470 0.000004167 0.000008857 0.000004645 0.000008161 0.000004633 0.000004478 -0.000016593 -0.000003471 -0.000001367 -0.000051696 0.000010227 0.000014532 -0.000010622 -0.000017285 -0.000001813 -0.000012897 -0.000003845 0.000003116 -0.000005737 0.000012123 0.000009287 0.000006422 0.000018643 -0.000003286 0.000013977 0.000003299 0.000004476 178.08189999999996 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000191726 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21243.inp" -scrdir="/scratch/" chk=000191726-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000047 0.048151 0.014446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.663319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.2566339633 152 356 152 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.323170 0.000000 4.946195 3.579905 0.000000 6.181855 2.860164 2.329850 0.000000 2.598863 4.501035 6.482298 6.991010 0.000000 4.625270 6.665917 8.782239 9.220427 2.346497 0.000000 4.921200 5.310980 7.831465 7.782541 2.416378 2.349565 0.000000 1.461535 2.901553 4.292249 5.054267 2.417873 4.748189 4.383284 0.000000 2.395410 2.455880 2.763635 3.793427 3.789569 6.121625 5.457182 1.532802 0.000000 2.450515 3.139642 5.166520 5.535209 1.477665 3.709804 2.890355 1.556552 2.598465 0.000000 3.784971 1.254575 2.441171 2.494021 4.593675 6.891564 5.768439 2.567011 1.510705 3.195089 0.000000 3.884445 5.325964 7.564873 7.866512 1.313456 1.398915 1.398487 3.668541 4.961323 2.423917 5.593233 0.000000 5.014870 2.409125 1.399634 1.244256 6.070125 8.358885 7.145255 3.995131 2.623794 4.650051 1.557934 7.051997 0.000000 2.118223 2.826481 4.726884 5.219644 2.804988 5.005655 4.694723 1.111812 2.176085 2.171303 2.800622 3.984681 4.269046 0.000000 2.564578 3.177333 2.587508 4.049445 4.535450 6.840433 6.426361 2.167580 1.108478 3.536475 2.143297 5.789003 2.838749 2.549543 0.000000 2.655244 3.169009 2.701229 4.029229 4.000452 6.217655 5.532340 2.179625 1.109762 2.845848 2.148792 5.085837 2.861520 3.099070 1.745576 0.000000 2.872442 3.449451 4.946867 5.412532 2.143878 4.082375 3.055616 2.197203 2.709417 1.114174 3.300871 2.825606 4.537459 3.077794 3.725214 2.516376 0.000000 3.380688 2.576616 5.324089 5.214114 2.181614 4.135876 2.809580 2.177455 2.995147 1.110532 3.058127 2.771223 4.528527 2.374113 3.979524 3.420170 1.802385 0.000000 1.010558 4.809103 5.852394 6.926893 1.898702 3.679499 4.289627 1.945075 3.200570 2.330092 4.470781 3.102524 5.809029 2.468600 3.530464 3.407119 2.845031 3.307346 0.000000 4.304833 6.969671 8.834941 9.487713 2.500846 1.017944 3.260499 4.713839 6.130831 3.968518 7.071668 2.055223 8.537467 4.953929 6.710944 6.243022 4.402501 4.562508 3.301197 0.000000 5.589990 7.305657 9.648977 9.931170 3.219732 1.018122 2.580745 5.615501 6.998678 4.506676 7.656292 2.103022 9.138224 5.773054 7.746868 7.133495 4.897328 4.752692 4.649383 1.744013 0.000000 5.817499 6.245650 8.722421 8.637016 3.301652 2.551998 1.016723 5.367467 6.412076 3.865502 6.712875 2.111308 8.041551 5.705020 7.391466 6.406026 3.894171 3.796518 5.129684 3.553203 2.473862 0.000000 4.926970 4.537223 7.196372 6.941399 2.678168 3.281712 1.015681 4.122589 5.002274 2.600469 5.086281 2.094149 6.401847 4.427557 6.035651 5.103823 2.699792 2.224997 4.478840 4.116675 3.566427 1.744787 0.000000 5.915346 4.355841 0.996420 2.428692 7.459417 9.747006 8.729609 5.288308 3.759494 6.125848 3.318101 8.518503 1.976213 5.700934 3.532933 3.628279 5.850151 6.242395 6.830341 9.812367 10.609612 9.598030 8.058175 0.000000 C6H11N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:9,10,8,11,13,12,6,7,5,1,2,3,4/E:(7,8)/CRV:4.3,5.3,6.3,9.2,11.1,13.1/rA:24OO1OO1N2NNCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;s1;s8;s5s8;s2s9;s5s6s7;s3s4s11;s8;s9;s9;s10;s10;s1;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7718272 0.2959543 0.2647337 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= 5050 NPrTT= 25957 LenC2= 4492 LenP2D= 15184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.93D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.179487760891 -699.201717621785 -0.022229860894 -699.266857079184 -0.065139457399 -697.317813885682 1.949043193502 -699.480943477704 -2.163129592022 -699.295545949699 0.185397528004 -699.499196445524 -0.203650495825 -699.536099976244 -0.036903530719 -699.538477585006 -0.002377608762 -699.538965356917 -0.000487771912 -699.538977570464 -0.000012213547 -699.538978513164 -0.000000942700 -699.538959604150 0.000018909014 -699.538959250101 0.000000354049 -699.538959759626 -0.000000509525 -699.538959780671 -0.000000021045 -699.538959799657 -0.000000018986 -699.538959802356 -0.000000002699 -699.538959802689 -0.000000000333 -699.538959802695 -0.000000000007 -699.538959802711 -0.000000000016 -699.538959803 21 6.964730920324e+02 -3.214548414541e+03 1.031279728743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408917. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.80D-15 1.33D-09 XBig12= 1.60D+02 5.25D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.80D-15 1.33D-09 XBig12= 9.88D+01 2.59D+00. 72 vectors produced by pass 2 Test12= 6.80D-15 1.33D-09 XBig12= 2.55D-01 7.05D-02. 72 vectors produced by pass 3 Test12= 6.80D-15 1.33D-09 XBig12= 1.92D-04 1.48D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.33D-09 XBig12= 2.13D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 6.80D-15 1.33D-09 XBig12= 2.42D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.33D-09 XBig12= 7.25D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.568 -4.471 100.686 2.666 -3.936 64.034 196.684 -10.028 206.016 3.842 -22.223 109.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.800S 2017-10-19T22:16:12.000+02:00 -18.83253 -18.79084 -18.78806 -18.72410 -14.02264 -14.01411 -13.96981 -10.05485 -10.01999 -10.00927 -9.94087 -9.91964 -9.91135 -1.03891 -0.98338 -0.95824 -0.90703 -0.89684 -0.80589 -0.79321 -0.71983 -0.66241 -0.62472 -0.56219 -0.53849 -0.51311 -0.50311 -0.49156 -0.46536 -0.43957 -0.43597 -0.43062 -0.42164 -0.41426 -0.40068 -0.37960 -0.37445 -0.36057 -0.35545 -0.33695 -0.33051 -0.31324 -0.29570 -0.26296 -0.25661 -0.23277 -0.22906 -0.21438 -0.19582 -0.18451 -0.13044 -0.01540 0.00483 0.02068 0.03533 0.07041 0.08842 0.09436 0.10442 0.11263 0.12481 0.13660 0.14367 0.15880 0.16494 0.16918 0.17430 0.18430 0.19401 0.19894 0.22214 0.23897 0.25250 0.26077 0.26768 0.28371 0.29258 0.30624 0.32793 0.33374 0.34622 0.35674 0.37252 0.38232 0.38702 0.41713 0.42017 0.42703 0.43858 0.44425 0.45202 0.47412 0.48212 0.49302 0.50973 0.52342 0.53243 0.55535 0.59303 0.59552 0.62630 0.63643 0.66158 0.68169 0.69079 0.70277 0.75107 0.75998 0.76084 0.77677 0.78854 0.80286 0.83515 0.85367 0.87260 0.87878 0.90127 0.93059 0.93535 0.95433 0.96994 0.97701 1.01156 1.03001 1.06314 1.09071 1.09870 1.11448 1.14890 1.20168 1.25778 1.31698 1.38563 1.42705 1.45882 1.55247 1.63499 1.67633 1.76609 22.31961 22.37977 22.50651 22.53189 22.61656 22.66119 31.41409 31.47949 31.55174 41.42816 41.50001 41.51269 41.56426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.473295 -0.165485 -0.405397 -0.187178 -0.186028 -0.634454 -0.655349 -0.032696 -0.516731 -0.461727 0.148425 0.237207 0.104868 0.204519 0.287411 0.264833 0.211129 0.227298 0.362818 0.324440 0.298923 0.314580 0.341353 0.390534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N C C C C C C -0.110476 -0.165485 -0.014863 -0.187178 -0.186028 -0.011090 0.000583 0.171823 0.035514 -0.023299 0.148425 0.237207 0.104868 0.00000 1.44173130e+00 -5.15724432e-01 -8.69217257e-01 1.38567644e+02 -4.47127923e+00 1.00686209e+02 2.66587369e+00 -3.93603460e+00 6.40337469e+01 -14.0535 -7.3996 0.0005 0.0006 0.0007 4.2193 10.6881 28.8112 41.0197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9746 28.7128 40.9456 47.5834 73.2088 121.7608 145.5180 195.9555 206.5368 272.8525 315.7366 324.3372 330.0639 368.6241 405.0975 419.1455 438.2564 455.4995 475.4296 533.8980 554.9679 569.9434 610.5231 630.0745 671.6038 677.6247 702.0383 794.3247 847.9970 879.0093 914.6507 1001.9932 1019.6002 1028.8698 1032.1078 1041.5496 1049.8569 1115.4700 1155.4491 1183.5707 1225.9042 1268.3933 1287.4325 1308.5163 1319.5543 1347.7828 1405.9670 1417.1578 1435.6984 1451.9302 1607.6285 1622.6479 1628.2112 1658.2654 1680.9323 2911.3850 2947.4570 2982.5620 2985.4123 3029.1056 3240.0385 3500.1519 3539.0395 3560.1009 3685.8768 3702.1029 9.5578 6.3983 4.1912 3.9216 5.4940 4.6167 4.4730 4.0697 3.0478 3.7695 1.4317 3.5787 6.0694 3.0432 1.4527 2.4143 1.2898 2.1188 3.3884 1.3092 2.5385 3.2574 1.4632 4.5810 3.4493 2.2239 1.3591 5.9135 2.7786 2.4855 4.1855 2.4035 2.7994 2.2672 2.0562 2.1868 3.1667 2.0796 1.3271 2.1779 1.2515 1.5663 1.2662 1.4247 1.2925 1.5501 1.0950 2.0112 2.6820 1.1391 1.2230 1.2695 9.7963 10.2794 3.9791 1.0589 1.0834 1.0784 1.0850 1.0939 1.0631 1.0643 1.0452 1.0454 1.1026 1.1037 0.0006 0.0031 0.0041 0.0052 0.0173 0.0403 0.0558 0.0921 0.0766 0.1653 0.0841 0.2218 0.3896 0.2436 0.1405 0.2499 0.1460 0.2590 0.4513 0.2199 0.4606 0.6234 0.3213 1.0715 0.9167 0.6017 0.3947 2.1983 1.1772 1.1315 2.0630 1.4217 1.7146 1.4140 1.2906 1.3977 2.0565 1.5246 1.0439 1.7976 1.1081 1.4847 1.2365 1.4372 1.3260 1.6590 1.2753 2.3798 3.2571 1.4148 1.8623 1.9694 15.3016 16.6543 6.6242 5.2880 5.5456 5.6521 5.6976 5.9136 6.5752 7.6819 7.7129 7.8068 8.8261 8.9121 2.8419 2.8146 2.0724 3.2112 3.2850 7.2996 0.8612 8.1538 20.4843 15.8539 54.7933 4.6848 10.8449 3.9455 182.7485 54.8937 77.4305 9.3254 16.0250 259.6741 36.1816 12.1492 92.6054 35.0368 21.4364 39.2220 237.4810 23.2602 14.4491 4.9319 12.7206 15.0042 49.6632 147.8339 115.4167 3.1563 23.5307 21.2544 4.6410 2.8720 3.1971 26.8095 25.3503 20.0751 64.7040 98.2396 50.1754 95.5878 125.3724 54.2940 160.2696 68.3687 149.8052 107.9330 630.0898 52.4984 35.3001 29.4475 42.5305 9.2776 219.8573 23.4097 33.7941 22.9993 23.9860 27.2653 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.16 0.00 0.07 0.08 -0.17 0.16 0.44 0.19 -0.20 -0.42 0.00 0.00 -0.03 -0.01 -0.03 -0.04 -0.02 -0.06 0.15 0.00 0.05 -0.05 0.00 0.02 -0.04 -0.01 -0.01 0.03 0.01 0.03 0.02 -0.01 -0.03 0.03 0.03 -0.02 -0.03 0.00 0.14 -0.04 -0.01 0.03 -0.09 0.00 -0.05 -0.05 -0.02 -0.11 0.05 -0.01 0.04 0.12 0.01 0.00 -0.16 0.00 -0.01 -0.14 -0.01 -0.01 0.00 -0.03 -0.11 0.19 -0.03 -0.05 0.21 -0.16 0.12 0.41 0.04 0.01 0.08 -0.07 0.13 0.27 0.10 -0.09 -0.20 0.10 -0.08 -0.18 -0.02 -0.02 0.06 -0.04 -0.02 -0.22 -0.10 0.00 -0.11 0.00 0.04 0.13 0.00 0.05 0.11 -0.04 -0.02 0.18 -0.01 0.06 0.12 -0.05 -0.01 -0.08 0.07 -0.04 -0.10 -0.02 0.10 0.14 0.00 0.05 0.10 0.02 0.05 0.12 -0.10 -0.12 0.21 -0.01 0.03 0.29 0.03 -0.03 0.05 -0.02 -0.02 -0.21 -0.01 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