Gaussian 09 GINC-KIMIK2157 CBGUSER 000000130 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.0700999999999 0 1 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26421.inp" -scrdir="/scratch/" chk=000000130.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 9 20 12 21 12 14 22 13 14 15 23 15 10 11 12 13 16 17 14 18 19 15 1.4364 0.9726 1.357 0.9809 1.2237 1.3554 0.9809 1.2217 1.2243 1.3409 0.9809 1.2146 1.537 1.5373 1.5255 1.5176 1.0963 1.0969 1.5107 1.0971 1.0964 1.514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 14 15 1 1 1 10 10 11 9 9 9 13 13 16 9 9 9 14 14 18 2 2 3 5 5 10 4 4 6 7 7 8 1 2 4 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 21 22 23 10 11 12 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 3 9 9 10 15 15 6 11 11 8 13 13 108.437 111.9104 111.9318 112.2411 107.0369 107.8711 103.49 116.5763 110.2172 110.7295 114.7787 108.3068 111.0278 107.8047 106.9928 107.6723 115.3582 110.6458 111.0139 107.5568 106.1606 105.5416 122.9334 111.5745 125.4895 125.5232 118.6418 115.8318 123.2049 112.786 124.009 126.8979 110.3583 122.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 20 20 20 21 21 22 22 23 23 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 16 16 17 17 9 9 18 18 19 19 5 5 10 10 1 1 1 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 12 12 14 14 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 10 11 12 3 9 6 11 8 13 13 16 17 13 16 17 13 16 17 14 18 19 14 18 19 14 18 19 2 3 2 3 2 3 5 15 5 15 5 15 4 6 4 6 4 6 7 8 7 8 50.7609 176.9498 -65.6758 0.2021 179.6453 0.0272 179.8845 0.0566 179.9063 68.1083 -171.397 -53.3786 -52.7004 67.7943 -174.1873 180.0 -59.5054 58.513 52.5848 174.949 -68.2132 172.9497 -64.686 52.1518 -60.0028 62.3614 179.1992 174.7366 -5.8374 60.5677 -120.0062 -69.9089 109.5171 -26.7657 153.8926 -147.5368 33.1215 96.8977 -82.444 -87.3116 92.5444 148.6881 -31.4559 36.0894 -144.0546 -0.0056 179.8515 179.3839 -0.759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5137 LenP2D= 17559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.86D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00156 0.00346 0.00495 0.00656 0.00947 0.01458 0.02232 0.02291 0.02460 0.03257 0.03643 0.04311 0.04434 0.04652 0.04865 0.05083 0.05243 0.05470 0.06774 0.07930 0.08223 0.08949 0.12385 0.13068 0.15028 0.15940 0.16105 0.16419 0.17249 0.18512 0.19293 0.22975 0.23893 0.24173 0.24657 0.25124 0.25301 0.25623 0.26052 0.26274 0.29411 0.30012 0.30592 0.32027 0.33726 0.33917 0.33985 0.34032 0.35225 0.39147 0.39910 0.48465 0.50750 0.51274 0.51330 0.51894 0.53427 0.56314 0.89573 0.90937 0.94495 0.96193 RFO step: Lambda=-1.23955432D-08. 1 2 0.00095263 0.00000048 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.75859 1.88466 2.61736 1.87966 2.36184 2.63315 1.88239 2.36703 2.36460 2.61120 1.88275 2.36452 2.97541 2.91080 2.91496 2.87504 2.08335 2.08572 2.86473 2.08883 2.08286 2.91461 1.88885 1.92508 1.91299 1.91883 1.90476 1.87970 1.89131 1.94344 1.86517 1.97812 1.91465 1.91340 1.89492 1.90706 1.90559 1.92816 1.94802 1.92990 1.91612 1.88922 1.90790 1.87083 2.17028 1.96031 2.14847 2.15983 2.12178 2.00134 2.13904 1.94279 2.20104 2.17102 1.95550 2.15626 1.78267 -2.38844 -0.24235 -0.09508 -3.14155 0.00094 -3.11487 0.02253 3.13445 0.92190 3.01608 -1.15925 -1.15084 0.94334 3.05120 2.96356 -1.22544 0.88242 1.17949 -2.99956 -0.93887 -3.01602 -0.91188 1.14880 -0.91244 1.19170 -3.03080 -2.95642 0.27891 1.27623 -1.77162 -0.87114 2.36420 1.63958 -1.52555 -0.45846 2.65960 -2.56903 0.54903 -2.77298 0.39552 1.38243 -1.73226 -0.64986 2.51864 -0.49434 2.61788 2.67021 -0.50075 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00032 -0.00031 -0.00036 -0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00022 -0.00023 -0.00023 -0.00022 -0.00022 -0.00023 -0.00020 -0.00020 -0.00021 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00011 0.00006 0.00008 0.00001 0.00003 0.00002 0.00004 -0.00037 -0.00046 -0.00036 -0.00045 -0.00037 -0.00046 0.00018 0.00017 0.00021 0.00020 0.00019 0.00019 -0.00001 -0.00004 0.00008 0.00005 0.00010 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00003 0.00008 -0.00015 -0.00006 0.00007 0.00011 -0.00004 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00004 -0.00012 -0.00009 0.00008 0.00002 0.00002 0.00009 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00009 0.00008 0.00001 -0.00068 -0.00064 -0.00082 -0.00021 -0.00019 0.00000 -0.00002 -0.00005 0.00000 -0.00032 -0.00031 -0.00029 -0.00023 -0.00022 -0.00020 -0.00030 -0.00028 -0.00027 -0.00058 -0.00070 -0.00059 -0.00054 -0.00066 -0.00055 -0.00038 -0.00049 -0.00038 0.00026 0.00027 0.00015 0.00016 0.00000 0.00001 -0.00069 -0.00026 -0.00071 -0.00027 -0.00073 -0.00029 0.00138 0.00135 0.00155 0.00153 0.00141 0.00139 0.00188 0.00193 0.00145 0.00150 0.00010 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00002 -0.00002 -0.00005 0.00010 -0.00016 -0.00007 0.00007 0.00013 -0.00007 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00011 -0.00011 0.00009 0.00001 0.00002 0.00011 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00002 -0.00001 0.00000 0.00001 -0.00012 0.00008 0.00004 -0.00100 -0.00095 -0.00117 -0.00024 -0.00021 0.00003 0.00000 -0.00005 -0.00002 -0.00054 -0.00053 -0.00052 -0.00045 -0.00044 -0.00043 -0.00050 -0.00049 -0.00048 -0.00072 -0.00087 -0.00073 -0.00066 -0.00080 -0.00067 -0.00048 -0.00062 -0.00049 0.00032 0.00035 0.00016 0.00019 0.00002 0.00005 -0.00106 -0.00071 -0.00107 -0.00072 -0.00110 -0.00075 0.00155 0.00153 0.00175 0.00173 0.00161 0.00158 0.00186 0.00188 0.00153 0.00155 2.75869 1.88466 2.61737 1.87966 2.36182 2.63314 1.88239 2.36706 2.36462 2.61122 1.88275 2.36453 2.97540 2.91081 2.91497 2.87505 2.08331 2.08574 2.86471 2.08882 2.08286 2.91463 1.88879 1.92510 1.91297 1.91879 1.90486 1.87953 1.89124 1.94351 1.86530 1.97805 1.91470 1.91338 1.89488 1.90705 1.90557 1.92819 1.94791 1.92979 1.91621 1.88923 1.90791 1.87094 2.17029 1.96029 2.14847 2.15977 2.12187 2.00131 2.13903 1.94279 2.20105 2.17089 1.95558 2.15631 1.78168 -2.38938 -0.24352 -0.09532 3.14142 0.00096 -3.11487 0.02248 3.13443 0.92135 3.01555 -1.15977 -1.15130 0.94290 3.05077 2.96306 -1.22593 0.88194 1.17876 -3.00042 -0.93961 -3.01668 -0.91268 1.14814 -0.91292 1.19108 -3.03129 -2.95610 0.27926 1.27639 -1.77143 -0.87111 2.36425 1.63851 -1.52626 -0.45953 2.65888 -2.57013 0.54828 -2.77143 0.39704 1.38419 -1.73053 -0.64825 2.52022 -0.49248 2.61976 2.67174 -0.49921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.003261 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.071708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 9 20 12 21 12 14 22 13 14 15 23 15 10 11 12 13 16 17 14 18 19 15 1.4598 0.9973 1.385 0.9947 1.2498 1.3934 0.9961 1.2526 1.2513 1.3818 0.9963 1.2512 1.5745 1.5403 1.5425 1.5214 1.1025 1.1037 1.5159 1.1054 1.1022 1.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 14 15 1 1 1 10 10 11 9 9 9 13 13 16 9 9 9 14 14 18 2 2 3 5 5 10 4 4 6 7 7 8 1 2 4 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 20 21 22 23 10 11 12 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 3 9 9 10 15 15 6 11 11 8 13 13 108.2232 110.2992 109.6065 109.941 109.1345 107.6987 108.3641 111.3509 106.8664 113.3378 109.7012 109.6295 108.5708 109.2666 109.1825 110.4752 111.6133 110.5749 109.7853 108.2446 109.3144 107.1905 124.3482 112.3173 123.0981 123.749 121.5689 114.6681 122.5578 111.3136 126.1101 124.3901 112.042 123.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 20 20 20 21 21 22 22 23 23 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 16 16 17 17 9 9 18 18 19 19 5 5 10 1 1 1 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 9 9 9 12 12 14 14 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 11 12 3 9 6 11 8 13 13 16 17 13 16 17 13 16 17 14 18 19 14 18 19 14 18 19 2 3 2 3 2 3 5 15 5 15 5 15 4 6 4 6 4 6 7 8 7 102.1396 -136.8473 -13.8854 -5.4475 180.0024 0.0536 -178.4689 1.2907 179.5908 52.8207 172.8086 -66.4201 -65.9385 54.0494 174.8207 169.7995 -70.2126 50.5587 67.5796 -171.8619 -53.7935 -172.8053 -52.2468 65.8216 -52.2788 68.2797 -173.652 -169.3905 15.9804 73.1226 -101.5065 -49.9124 135.4585 93.9409 -87.4073 -26.2681 152.3837 -147.1948 31.4569 -158.8801 22.6614 79.2075 -99.251 -37.2341 144.3074 -28.3237 149.9932 152.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.0700999999999 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.552690 0.000000 2.604808 2.268127 0.000000 2.986349 4.864092 4.261092 0.000000 2.928406 5.088847 5.222724 4.302864 0.000000 3.801414 3.701822 3.631765 2.270088 5.503683 0.000000 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1.103716 3.510945 2.635389 2.153221 4.704701 2.635927 1.812428 0.000000 3.388716 2.712950 4.117693 2.808277 3.392047 3.036821 5.373569 5.460135 2.188869 2.761035 1.105359 2.905680 3.382418 2.137553 4.725125 2.498184 3.754602 0.000000 2.619573 3.963321 4.495896 2.512881 2.743030 3.265800 4.075537 4.733431 2.176430 2.857240 1.102204 3.517752 2.768633 2.149010 3.793420 3.161921 3.862041 1.776746 0.000000 0.997320 3.705026 2.140996 4.661721 4.649393 3.345714 4.338318 3.509402 2.009022 2.989428 3.177466 2.333446 3.603398 3.489198 3.550991 3.929746 2.946163 4.081938 3.553520 0.000000 4.390282 0.994674 2.439099 5.255977 6.037341 3.560613 7.424814 6.301997 3.306411 3.888330 3.843500 1.965612 5.363705 4.006374 6.290339 3.665738 3.964473 3.651085 4.915620 4.239702 0.000000 4.666055 5.058217 5.546039 0.996117 6.197584 2.403855 7.184276 7.747174 4.464170 5.810710 3.273651 4.875924 6.162297 1.966042 7.000718 5.986523 6.642760 3.671080 3.473097 5.147313 5.621732 0.000000 4.196777 7.270056 6.509234 7.116954 3.758136 7.214969 0.996307 2.430315 4.971463 4.490067 5.579226 6.242092 3.300095 6.590924 1.959850 5.380759 4.542455 6.276204 4.952278 4.688866 8.083437 7.898390 0.000000 0.8669630 0.4015017 0.3391445 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5173 LenP2D= 17717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.27D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -871.849028320381 -871.977957230251 -0.128928909870 -872.136226216783 -0.158268986532 -870.997331250123 1.138894966659 -872.186563468749 -1.189232218626 -872.302426279662 -0.115862810913 -872.306852217264 -0.004425937602 -872.307236418028 -0.000384200763 -872.307336350119 -0.000099932091 -872.307347462982 -0.000011112863 -872.307410640693 -0.000063177712 -872.307410611537 0.000000029156 -872.307410789463 -0.000000177926 -872.307410868924 -0.000000079461 -872.307410876037 -0.000000007113 -872.307410876685 -0.000000000648 -872.307410876827 -0.000000000141 -872.307410876859 -0.000000000032 -872.307410876815 0.000000000044 -872.307410877 19 8.697661502377e+02 -4.158141208423e+03 1.362508037519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33169326e+00 6.18255619e-01 4.46994986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006848300 -0.032691561 -0.006716813 -0.014001058 0.006968583 0.025318250 0.021463554 0.010317238 -0.026065114 -0.014720211 -0.019795164 -0.012745218 0.010645709 -0.039758883 -0.018946261 0.037481590 0.015493045 0.021585034 -0.015602139 -0.024413491 -0.004464737 -0.018349537 0.051419292 0.027455381 0.000383932 -0.001641818 -0.022557266 -0.001910182 -0.001102007 0.027913249 -0.012888310 -0.010979172 0.010089665 -0.006282289 -0.003566336 0.016236055 0.007422613 0.018347953 0.004471519 -0.022659580 0.010851932 -0.009402510 0.021922419 -0.016604649 -0.015425133 -0.005191564 0.007427980 0.001931985 0.001223744 0.007047630 -0.004375373 0.002371213 0.007057711 0.001733661 -0.006390863 -0.001051389 -0.007438590 -0.000430994 0.008549971 -0.013957386 0.008281179 0.008240179 0.001178643 0.011827173 -0.002187653 -0.000848489 -0.011444700 0.002070611 0.005029451 0.051419292 0.016138397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.345085276315 -872.345104913353 -0.000019637037 -872.345104628476 0.000000284877 -872.345105034528 -0.000000406052 -872.345105077082 -0.000000042554 -872.345105093781 -0.000000016699 -872.345105094342 -0.000000000561 -872.345105094421 -0.000000000079 -872.345105094410 0.000000000011 -872.345105094 9 8.687086676945e+02 -4.164977580857e+03 1.366514658011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840363 -18.833790 -18.827290 -18.800147 -18.796173 -18.793746 -18.784397 -18.782987 -10.065535 -10.060966 -10.056958 -10.031109 -10.015752 -9.939049 -9.938168 -1.048929 -1.043921 -1.034752 -0.993447 -0.975668 -0.963225 -0.956182 -0.951336 -0.768650 -0.713309 -0.666909 -0.635246 -0.592262 -0.557232 -0.536909 -0.513559 -0.475160 -0.461513 -0.448052 -0.439351 -0.436394 -0.432326 -0.429532 -0.421130 -0.408562 -0.396117 -0.389021 -0.376785 -0.363795 -0.360868 -0.351375 -0.349296 -0.344242 -0.315843 -0.303285 -0.298199 -0.291308 -0.280194 -0.267419 -0.252792 -0.247579 -0.227258 -0.137011 -0.076081 -0.065909 -0.031797 0.010863 0.020966 0.027444 0.041406 0.093019 0.101611 0.104629 0.114311 0.117319 0.126176 0.139545 0.144356 0.150702 0.167481 0.185693 0.193842 0.204642 0.218140 0.232093 0.234257 0.254475 0.272256 0.281361 0.299855 0.312180 0.320875 0.329440 0.350089 0.352927 0.366682 0.372139 0.394530 0.407466 0.416085 0.431016 0.435717 0.449786 0.458458 0.481282 0.485926 0.501557 0.526134 0.544610 0.560179 0.578061 0.581500 0.605923 0.615769 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85945 0.93980 0.93298 1.29790 1.18469 0.96419 0.51037 0.41665 0.23224 1.13234 0.85939 0.95231 0.88561 1.14125 1.16348 1.14958 0.36365 0.38196 0.38039 1.13255 0.85913 0.97715 0.86212 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0.15362 0.50606 0.22118 0.50435 0.21720 0.50213 0.22499 0.50279 0.20173 0.46758 0.15116 0.46850 0.13407 0.47133 0.14420 0.47046 0.14018 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 O O O O O O O O C C C C C C C H H H H H H H H -0.470600 -0.409951 -0.229255 -0.404578 -0.136737 -0.228910 -0.374021 -0.213729 0.227861 -0.564135 -0.522496 0.151336 0.148620 0.209107 0.145399 0.272754 0.278450 0.272886 0.295482 0.381262 0.397431 0.384469 0.389356 0.00000 5.61080541e-01 1.75444470e-01 3.30456511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4261 0.4459 0.8399 1.7141 -76.4204 -84.3840 -88.2446 -1.2131 10.5763 11.7643 6.5959 -1.3677 -5.2282 -1.2131 10.5763 11.7643 17.8810 -8.2943 -5.5626 55.1774 -35.3456 -13.6813 -0.8945 -6.3044 8.6775 -4.4383 -2141.2950 -928.2398 -471.6590 39.4074 161.3055 3.4205 121.9358 41.9977 58.4113 -467.6289 -483.7341 -259.9643 138.8424 12.3259 7.8181 0 -872.3451051 6.553E-9 1.424E-5 4.9038939,-1.0168236,-3.8870703,-0.901941,7.8632513,8.7464951 C01 [X(C7H8O8)] 0.5610805 0.1754445 0.3304565 @ 0.000003434 -0.000013794 -0.000029346 -0.000000693 0.000005069 0.000000607 0.000006495 -0.000019778 0.000014586 -0.000004840 -0.000004147 0.000012898 0.000008821 -0.000005661 0.000001440 0.000012248 -0.000004189 0.000007524 -0.000013610 -0.000002271 -0.000018488 -0.000005768 -0.000003895 -0.000022016 0.000013935 0.000046183 0.000028344 0.000001606 -0.000002965 -0.000003216 0.000002723 -0.000022173 0.000014599 0.000000590 -0.000003136 -0.000032343 -0.000042176 0.000026491 0.000003549 -0.000017584 0.000001669 0.000013789 0.000034795 0.000009023 0.000003846 -0.000003702 0.000002990 -0.000008995 0.000002087 0.000000514 -0.000013175 -0.000005428 0.000011774 0.000001002 0.000001199 0.000000042 0.000008950 0.000007770 -0.000012223 0.000006836 0.000002169 -0.000003935 -0.000000145 -0.000004115 -0.000006459 0.000020762 0.000000046 0.000000871 -0.000011009 212.0700999999999 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000000130 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.0700999999999 0 1 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14468.inp" -scrdir="/scratch/" chk=000000130-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000623 0.000117 0.018552 0.007622 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.872484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.4091230101 166 392 166 57 57 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 23 23 23 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 0 212.0700999999999 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666552 0.000000 2.726821 2.331065 0.000000 4.042938 4.558367 5.175474 0.000000 3.782579 5.076226 5.625426 5.216530 0.000000 3.199550 3.124745 3.215636 2.320319 5.715649 0.000000 3.687648 6.559665 6.064641 6.348603 2.784450 6.570080 0.000000 3.301934 5.622065 4.774837 6.960469 3.536014 6.406573 2.329825 0.000000 1.459781 2.433179 2.459072 3.729721 3.323584 2.890933 4.263021 3.749657 0.000000 2.473233 3.027928 3.344923 4.964446 2.449702 4.417305 3.738320 2.949434 1.574521 0.000000 2.422964 2.912639 3.639506 2.403165 3.311014 2.469747 4.742516 4.895276 1.540332 2.572493 0.000000 2.434999 1.385050 1.249832 4.361361 4.701393 2.734041 5.631860 4.631561 1.542531 2.503573 2.575760 0.000000 2.854819 4.456004 4.614934 5.238335 1.252576 5.239385 2.426476 2.465217 2.531581 1.521405 3.073622 3.849507 0.000000 2.981541 3.304144 3.789858 1.393401 4.759439 1.251291 5.847737 6.026183 2.528025 3.921377 1.515947 2.982067 4.494433 0.000000 3.001771 5.473588 4.986962 6.151595 2.443475 5.985946 1.381789 1.251250 3.352883 2.579187 4.170236 4.569840 1.542346 5.389210 0.000000 3.419742 2.804867 3.840177 5.121686 2.624064 4.702912 4.562291 3.880700 2.204725 1.102464 2.768690 2.818376 2.153368 4.150926 3.468115 0.000000 2.761152 3.297207 3.114477 5.862096 3.263822 4.976207 3.977661 2.502036 2.191852 1.103716 3.510946 2.635389 2.153221 4.704702 2.635927 1.812429 0.000000 3.388715 2.712951 4.117693 2.808277 3.392048 3.036821 5.373569 5.460135 2.188868 2.761035 1.105359 2.905680 3.382418 2.137552 4.725125 2.498184 3.754602 0.000000 2.619573 3.963321 4.495896 2.512881 2.743030 3.265800 4.075537 4.733431 2.176429 2.857239 1.102203 3.517752 2.768633 2.149011 3.793419 3.161921 3.862041 1.776745 0.000000 0.997321 3.705026 2.140996 4.661720 4.649393 3.345714 4.338318 3.509403 2.009021 2.989428 3.177466 2.333446 3.603398 3.489198 3.550991 3.929747 2.946163 4.081937 3.553520 0.000000 4.390282 0.994673 2.439100 5.255977 6.037342 3.560613 7.424814 6.301997 3.306411 3.888330 3.843501 1.965611 5.363705 4.006374 6.290338 3.665738 3.964473 3.651085 4.915620 4.239702 0.000000 4.666055 5.058217 5.546039 0.996116 6.197584 2.403854 7.184276 7.747174 4.464169 5.810710 3.273650 4.875923 6.162297 1.966042 7.000718 5.986522 6.642760 3.671079 3.473096 5.147313 5.621731 0.000000 4.196777 7.270056 6.509233 7.116954 3.758136 7.214969 0.996307 2.430314 4.971463 4.490066 5.579226 6.242092 3.300095 6.590924 1.959850 5.380759 4.542455 6.276204 4.952278 4.688866 8.083436 7.898389 0.000000 C7H8O8 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 0 212.0700999999999 AuxInfo=1/0/N:10,11,13,14,15,12,9,5,4,6,7,8,2,3,1/CRV:3.3,4.3,5.3,6.3,8.1,10.1,12.1,14.1/rA:23OOO1OO1O1OO1CCCC3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s3s9;s5s10;s4s6s11;s7s8s13;s10;s10;s11;s11;s1;s2;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8669629 0.4015017 0.3391445 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= 5671 NPrTT= 29742 LenC2= 5173 LenP2D= 17717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.27D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -871.898752483955 -872.012763044039 -0.114010560084 -872.141461443046 -0.128698399007 -871.053401304116 1.088060138930 -872.242159004992 -1.188757700876 -872.326643412484 -0.084484407491 -872.343684681951 -0.017041269468 -872.344942957950 -0.001258275998 -872.345024997670 -0.000082039720 -872.345034464106 -0.000009466436 -872.345069080459 -0.000034616354 -872.345067609473 0.000001470986 -872.345069402948 -0.000001793475 -872.345069396672 0.000000006277 -872.345069411995 -0.000000015323 -872.345069416137 -0.000000004143 -872.345069416263 -0.000000000126 -872.345069416259 0.000000000004 -872.345069416 18 8.687088612857e+02 -4.164977893879e+03 1.366514840167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503763. IVT= 104524 IEndB= 104524 NGot= 2818572288 MDV= 2722397174 LenX= 2722397174 LenY= 2722369177 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 1.89D+02 5.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 1.66D+02 3.39D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 4.98D-01 6.88D-02. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 4.60D-04 2.23D-03. 60 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 1.01D-07 3.37D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 1.33D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 3.05D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.182 6.639 106.645 -3.513 7.743 85.858 145.373 21.658 230.417 -2.939 48.349 170.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT875S 2017-04-15T02:36:04.000+02:00 -18.84036 -18.83378 -18.82729 -18.80014 -18.79617 -18.79375 -18.78439 -18.78298 -10.06553 -10.06097 -10.05695 -10.03109 -10.01575 -9.93906 -9.93816 -1.04893 -1.04392 -1.03475 -0.99344 -0.97567 -0.96322 -0.95618 -0.95133 -0.76865 -0.71331 -0.66691 -0.63525 -0.59227 -0.55723 -0.53691 -0.51356 -0.47516 -0.46151 -0.44805 -0.43935 -0.43639 -0.43232 -0.42953 -0.42113 -0.40855 -0.39611 -0.38902 -0.37678 -0.36379 -0.36087 -0.35137 -0.34929 -0.34424 -0.31584 -0.30328 -0.29820 -0.29131 -0.28019 -0.26742 -0.25279 -0.24757 -0.22725 -0.13700 -0.07609 -0.06591 -0.03180 0.01087 0.02097 0.02744 0.04141 0.09301 0.10162 0.10463 0.11431 0.11732 0.12618 0.13954 0.14435 0.15071 0.16749 0.18570 0.19384 0.20464 0.21815 0.23211 0.23428 0.25449 0.27227 0.28144 0.29987 0.31220 0.32088 0.32946 0.35009 0.35297 0.36672 0.37213 0.39454 0.40748 0.41610 0.43105 0.43571 0.44981 0.45846 0.48131 0.48593 0.50157 0.52612 0.54462 0.56019 0.57808 0.58152 0.60592 0.61577 0.61915 0.63337 0.65807 0.67077 0.68641 0.71060 0.73623 0.74748 0.75824 0.78135 0.79042 0.81078 0.82133 0.83016 0.84497 0.85068 0.85303 0.86935 0.89941 0.91113 0.92290 0.93627 0.94871 0.96265 0.99350 1.01233 1.03257 1.05454 1.10051 1.16376 1.18734 1.19231 1.30978 1.35588 1.53727 1.58371 1.62154 1.65650 1.69052 1.70311 1.72497 1.80714 22.29758 22.38723 22.42682 22.50608 22.55582 22.61396 22.62874 41.42687 41.43445 41.45732 41.48361 41.51233 41.51475 41.52923 41.56508 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 O O O O O O O O C C C C C C C H H H H H H H H -0.470587 -0.409963 -0.229247 -0.404604 -0.136746 -0.228961 -0.374029 -0.213696 0.227912 -0.564145 -0.522714 0.151371 0.148745 0.209354 0.145264 0.272685 0.278434 0.272930 0.295504 0.381264 0.397423 0.384459 0.389347 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 O O O O O O O O C C C C C C C -0.089324 -0.012540 -0.229247 -0.020144 -0.136746 -0.228961 0.015318 -0.213696 0.227912 -0.013026 0.045719 0.151371 0.148745 0.209354 0.145264 0.00000 -5.61854684e-01 -1.24764129e-01 3.51629258e-01 1.04181906e+02 6.63898740e+00 1.06644799e+02 -3.51324895e+00 7.74301687e+00 8.58576917e+01 -9.2992 -0.0009 -0.0006 0.0007 1.1768 4.1058 22.9980 42.1565 44.9747 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 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 22.8776 42.0831 44.9545 51.5480 70.4470 103.1147 114.9708 126.9364 167.2824 212.5371 224.0929 290.2768 322.0667 325.0364 360.4793 388.4929 400.0706 437.0529 485.0378 516.9762 530.1962 548.9331 574.4354 579.2125 618.1412 638.2724 651.2902 684.5285 724.3105 737.1743 811.6139 869.9622 887.5426 932.5958 991.4457 1009.5494 1032.9260 1069.6611 1075.7028 1092.9285 1158.6352 1209.3551 1248.3596 1268.3033 1283.2636 1299.6532 1328.6170 1372.5900 1385.3261 1419.8572 1439.6993 1628.7664 1634.2440 1646.5018 1661.5047 3027.2553 3029.7465 3096.3565 3108.1502 3468.7487 3508.0771 3511.7529 3529.4468 8.4165 7.6653 5.9915 11.2408 7.9905 8.6729 6.3039 8.7844 7.2073 7.7077 4.9595 6.0214 6.2706 2.7131 5.7206 2.7744 1.4160 3.8111 2.3535 2.6436 3.1130 3.0349 2.5036 2.5261 2.5343 1.8208 1.5327 4.4797 4.1372 5.0864 7.6777 4.0663 3.0072 2.4895 3.2982 3.5403 3.4055 2.7782 2.1253 2.0407 2.1843 1.2276 1.2455 1.6363 1.5876 1.8224 2.8687 2.1314 1.7882 1.1200 1.1090 10.4563 10.6320 9.8656 8.5230 1.0594 1.0603 1.0988 1.1052 1.0651 1.0643 1.0640 1.0644 0.0026 0.0080 0.0071 0.0176 0.0234 0.0543 0.0491 0.0834 0.1188 0.2051 0.1467 0.2989 0.3832 0.1689 0.4380 0.2467 0.1335 0.4289 0.3262 0.4163 0.5156 0.5388 0.4867 0.4993 0.5705 0.4371 0.3830 1.2368 1.2788 1.6286 2.9798 1.8132 1.3957 1.2757 1.9101 2.1259 2.1408 1.8729 1.4489 1.4362 1.7276 1.0579 1.1436 1.5509 1.5404 1.8136 2.9836 2.3659 2.0220 1.3303 1.3543 16.3436 16.7301 15.7578 13.8626 5.7203 5.7347 6.2067 6.2905 7.5508 7.7171 7.7311 7.8121 2.9289 4.3508 1.2834 0.2613 3.5843 1.0652 1.2668 2.7737 2.3068 4.3557 0.7706 3.5437 9.4415 46.9624 6.7766 15.4139 88.1640 9.8287 0.9116 78.4089 3.8705 63.7581 93.2013 94.4346 60.0997 54.0682 131.5300 96.3518 23.7899 23.0241 9.9979 3.3089 5.5295 43.5997 30.5956 71.0304 398.0912 224.9581 16.1259 178.7026 47.4435 5.9231 13.7613 6.8811 15.8782 75.0945 14.7651 107.3579 17.1867 28.5043 16.9860 167.1432 138.1873 96.0648 297.4662 2.0617 1.4177 0.2277 1.3388 61.0838 40.3112 32.9200 47.3075 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 0.13 0.00 0.05 -0.07 -0.04 0.05 0.05 -0.08 -0.18 -0.04 0.15 -0.10 0.22 -0.27 -0.05 -0.02 0.02 0.35 -0.20 0.09 -0.03 -0.15 0.09 -0.03 0.06 0.00 0.00 0.08 -0.02 -0.09 0.01 0.06 0.03 0.01 -0.04 -0.01 0.08 -0.10 -0.10 -0.01 0.07 0.10 -0.10 0.04 0.03 0.12 -0.01 -0.01 0.07 0.01 -0.09 -0.05 0.05 -0.12 0.05 0.10 -0.04 0.15 -0.04 0.09 -0.10 -0.07 -0.19 -0.05 0.16 0.41 -0.32 0.18 -0.11 -0.10 -0.13 0.04 0.06 0.10 -0.16 -0.04 0.07 0.09 0.01 -0.13 -0.11 -0.04 0.01 -0.13 -0.04 0.20 0.27 0.10 0.29 0.02 0.12 -0.16 -0.01 -0.04 -0.09 0.02 -0.07 -0.14 0.06 0.00 -0.10 -0.06 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 -0.01 0.01 0.09 0.07 0.02 0.02 -0.18 -0.14 0.04 -0.04 -0.24 0.18 0.08 -0.08 0.07 -0.02 -0.23 -0.09 -0.15 -0.06 0.00 0.09 0.17 0.04 0.00 -0.05 0.33 0.17 0.33 0.03 -0.13 -0.10 -0.07 0.19 -0.01 -0.08 -0.04 0.07 -0.20 -0.05 0.29 -0.03 -0.04 0.01 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