Gaussian 09 GINC-KIMIK2100 CBGUSER 000027315 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.06599999999992 0 1 AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24052.inp" -scrdir="/scratch/" chk=000027315.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 7 8 9 7 8 9 11 11 11 14 12 13 15 16 14 17 18 1.2398 1.2384 1.2402 1.2391 1.2405 1.2386 1.5277 1.5323 1.527 1.1603 1.5421 1.5379 1.0997 1.1006 1.471 1.0948 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 2 2 5 3 3 6 7 7 7 8 8 9 11 11 11 13 13 15 12 12 12 14 14 17 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 11 11 5 11 11 6 11 11 8 9 12 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 124.4646 117.2094 118.2249 124.5105 117.7985 117.6778 124.2999 118.0816 117.5527 108.1441 111.1587 108.7338 104.4952 111.3538 112.8317 115.4493 110.3141 109.0796 108.3731 107.7317 105.392 110.784 110.5664 111.0154 109.5152 107.4771 107.3703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 10 10 14 14 13 13 16 16 -1 -2 180.0867 estimate D2E/DX2|estimate D2E/DX2 180.0537 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 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 9 12 8 9 12 7 9 12 7 9 12 7 8 12 7 8 12 13 15 16 13 15 16 13 15 16 14 17 18 14 17 18 14 17 18 -31.0448 -145.204 90.0029 152.4461 38.2869 -86.5061 119.4023 -122.1049 -0.0047 -61.8542 56.6387 178.7388 -152.4561 91.1231 -30.0024 24.722 -91.6988 147.1757 60.0055 -176.7373 -61.4272 179.0612 -57.6817 57.6285 -63.7968 59.4603 174.7705 -175.8602 62.5362 -56.5244 59.8635 -61.7401 179.1993 -53.7039 -175.3075 65.6319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 108 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3952 LenP2D= 13985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.09D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00175 0.00265 0.00474 0.00642 0.03680 0.04336 0.04728 0.04838 0.05407 0.05639 0.05860 0.06187 0.06324 0.06608 0.08114 0.08423 0.08884 0.11232 0.12584 0.14196 0.15720 0.16231 0.17779 0.20699 0.23336 0.23570 0.25011 0.26192 0.27612 0.28210 0.28733 0.30016 0.30394 0.32760 0.33602 0.34016 0.34504 0.34630 0.35530 0.35932 0.58141 0.81085 0.82582 0.86882 0.87827 0.88088 1.26373 RFO step: Lambda=-1.08371950D-07. 1 2 3 0.00128405 0.00000164 0.00000000 0.00000154 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.40582 2.41246 2.41785 2.41807 2.40433 2.40674 2.97113 3.00004 2.96557 2.25319 2.88749 2.94277 2.08759 2.08590 2.78225 2.08970 2.08387 2.21961 2.05475 2.00878 2.23177 2.00058 2.05074 2.22706 1.99855 2.05748 1.84804 1.86770 1.99369 1.85395 1.92029 1.97095 2.01860 1.86312 1.87844 1.89943 1.92924 1.86848 1.91691 1.92957 1.93688 1.89112 1.90669 1.88171 3.14004 3.14491 0.19461 -1.77773 2.31048 -2.95657 1.35427 -0.84070 1.42929 -2.87202 -0.73332 -1.69915 0.28272 2.42143 -2.91805 1.39683 -0.70949 0.23701 -1.73130 2.44557 1.24495 -2.92237 -0.92142 -2.96282 -0.84695 1.15400 -0.89475 1.22112 -3.06112 3.11764 1.03163 -1.05549 1.02142 -1.06459 3.13148 -1.02587 -3.11188 1.08419 0.00005 -0.00010 0.00012 0.00001 0.00006 -0.00002 -0.00009 0.00002 -0.00011 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00023 0.00023 -0.00005 0.00004 -0.00010 -0.00037 0.00048 -0.00059 0.00000 0.00017 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00013 -0.00015 -0.00006 -0.00012 0.00017 -0.00007 0.00020 -0.00018 0.00005 -0.00008 0.00010 -0.00002 -0.00002 -0.00003 0.00009 -0.00007 0.00006 0.00001 0.00011 0.00000 -0.00003 -0.00005 -0.00004 -0.00016 -0.00034 0.00072 0.00062 0.00046 0.00069 0.00058 0.00042 0.00062 0.00083 0.00093 0.00080 0.00101 0.00111 -0.00067 -0.00070 -0.00069 -0.00072 -0.00075 -0.00073 0.00046 0.00055 0.00059 0.00019 0.00028 0.00032 0.00026 0.00034 0.00039 -0.00012 -0.00016 -0.00019 -0.00015 -0.00018 -0.00021 -0.00023 -0.00027 -0.00030 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00006 -0.00002 -0.00006 -0.00020 0.00000 -0.00004 -0.00009 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00009 -0.00011 0.00020 0.00003 -0.00007 0.00004 -0.00005 0.00008 -0.00003 -0.00003 0.00000 0.00011 0.00017 -0.00004 -0.00019 -0.00009 0.00003 0.00005 -0.00007 0.00003 0.00005 -0.00002 -0.00002 -0.00009 0.00002 0.00005 0.00007 0.00001 0.00009 0.00257 0.00239 0.00256 0.00235 0.00217 0.00234 -0.00160 -0.00154 -0.00169 -0.00151 -0.00145 -0.00160 -0.00017 -0.00020 -0.00015 -0.00029 -0.00033 -0.00028 0.00065 0.00053 0.00063 0.00065 0.00054 0.00063 0.00072 0.00060 0.00070 -0.00026 -0.00025 -0.00027 -0.00019 -0.00019 -0.00020 -0.00023 -0.00023 -0.00024 0.00013 -0.00021 0.00024 -0.00001 0.00004 -0.00004 -0.00038 0.00042 -0.00079 0.00000 0.00013 -0.00010 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00013 -0.00010 0.00023 0.00005 0.00006 -0.00011 -0.00010 -0.00004 0.00015 -0.00010 0.00019 -0.00006 0.00022 -0.00013 -0.00009 -0.00011 0.00001 0.00002 0.00002 -0.00003 0.00011 -0.00002 0.00010 -0.00009 -0.00002 0.00000 0.00003 -0.00015 -0.00024 0.00329 0.00301 0.00302 0.00303 0.00275 0.00277 -0.00098 -0.00071 -0.00076 -0.00070 -0.00044 -0.00049 -0.00084 -0.00091 -0.00084 -0.00102 -0.00108 -0.00102 0.00111 0.00108 0.00122 0.00085 0.00081 0.00095 0.00098 0.00094 0.00108 -0.00038 -0.00041 -0.00046 -0.00034 -0.00037 -0.00042 -0.00047 -0.00050 -0.00054 2.40595 2.41225 2.41809 2.41806 2.40437 2.40670 2.97075 3.00046 2.96478 2.25319 2.88761 2.94267 2.08755 2.08589 2.78227 2.08971 2.08387 2.21948 2.05465 2.00901 2.23182 2.00064 2.05063 2.22696 1.99851 2.05763 1.84793 1.86790 1.99363 1.85417 1.92017 1.97086 2.01849 1.86313 1.87846 1.89945 1.92920 1.86859 1.91689 1.92967 1.93679 1.89110 1.90668 1.88174 3.13989 3.14466 0.19789 -1.77473 2.31350 -2.95354 1.35703 -0.83793 1.42831 -2.87274 -0.73408 -1.69986 0.28229 2.42094 -2.91889 1.39592 -0.71033 0.23599 -1.73238 2.44455 1.24606 -2.92130 -0.92021 -2.96197 -0.84614 1.15495 -0.89377 1.22206 -3.06004 3.11725 1.03121 -1.05595 1.02108 -1.06496 3.13106 -1.02634 -3.11238 1.08365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000028 0.006184 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266919e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 7 8 9 7 8 9 11 11 11 14 12 13 15 16 14 17 18 1.2731 1.2766 1.2795 1.2796 1.2723 1.2736 1.5723 1.5876 1.5693 1.1923 1.528 1.5572 1.1047 1.1038 1.4723 1.1058 1.1027 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 1 1 4 2 2 5 3 3 6 7 7 7 8 8 9 11 11 11 13 13 15 12 12 12 14 14 17 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 11 11 5 11 11 6 11 11 8 9 12 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 127.1742 117.7284 115.0948 127.8713 114.6246 117.499 127.6013 114.5084 117.885 105.8848 107.0116 114.23 106.2238 110.0247 112.927 115.6573 106.7489 107.6267 108.8295 110.5372 107.0559 109.8307 110.5561 110.975 108.3532 109.245 107.8142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 10 14 13 16 -1 179.9111 -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 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 15 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 9 12 8 9 12 7 9 12 7 9 12 7 8 12 7 8 12 13 15 16 13 15 16 13 15 16 14 17 18 14 17 18 14 17 11.1501 -101.8566 132.3806 -169.3991 77.5942 -48.1686 81.892 -164.5549 -42.0162 -97.3542 16.1989 138.7376 -167.192 80.0324 -40.6509 13.5796 -99.196 140.1207 71.3301 -167.4396 -52.7938 -169.7569 -48.5266 66.1192 -51.2653 69.9649 -175.3892 178.6274 59.1079 -60.4751 58.523 -60.9965 179.4205 -58.7783 -178.2978 -DE/DX = 0.0|-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 0 200.06599999999992 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13273 0.85878 0.99408 0.92639 1.01687 1.10066 1.18804 0.31619 0.27815 0.31625 1.13271 0.85879 0.99376 0.92813 1.31831 0.97449 1.01635 0.37784 0.20649 0.31768 1.13271 0.85879 0.99240 0.92554 1.10329 1.26206 0.94553 0.32724 0.39761 0.20080 1.13272 0.85877 0.99333 0.92969 1.03898 0.95001 1.31751 0.32817 0.18499 0.39286 1.13273 0.85874 0.99537 0.92507 0.91916 1.32235 1.06216 0.16246 0.39929 0.33902 1.13274 0.85875 0.99662 0.92849 0.97420 1.05924 1.26790 0.24683 0.26837 0.36408 1.15956 0.83054 0.90155 0.56188 0.99258 0.96865 0.99661 0.27756 0.04666 0.16907 1.15956 0.83055 0.90052 0.55894 0.97657 0.98488 0.99731 0.07426 0.13502 0.27774 1.15955 0.83057 0.89910 0.57211 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AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.085164 0.000000 4.519511 4.147293 0.000000 2.286227 4.207006 4.165749 0.000000 3.179983 2.289713 3.116083 4.480944 0.000000 3.262795 4.507179 2.290774 3.071062 3.200753 0.000000 1.273107 3.104857 3.685535 1.279590 3.284094 2.669776 0.000000 2.642052 1.276619 3.087810 3.694940 1.272318 3.308117 2.521639 0.000000 3.331778 3.678505 1.279472 3.077898 2.666148 1.273594 2.525558 2.524913 0.000000 6.849990 5.941974 5.338589 5.381415 7.020933 6.555453 5.716752 5.993862 5.572533 0.000000 2.440378 2.416406 2.401173 2.411607 2.450389 2.440147 1.572255 1.587554 1.569310 4.983364 0.000000 3.622406 2.813554 2.848594 2.940980 3.612618 3.646623 2.603582 2.552720 2.581809 3.512757 1.527993 0.000000 4.523236 4.358073 3.203916 3.006701 4.907878 3.937205 3.293304 3.981928 3.071934 2.664636 2.611575 1.557245 0.000000 5.773546 5.123938 4.310038 4.277642 6.021314 5.377909 4.600110 5.018986 4.429522 1.192337 3.875382 2.479571 1.472302 0.000000 4.401274 2.843084 2.674303 3.997688 3.548211 4.094873 3.513330 2.639284 2.863672 3.547389 2.127914 1.104706 2.180791 2.706101 0.000000 3.592907 2.580218 3.906864 3.096450 4.032412 4.470705 2.761481 2.801639 3.513602 3.573653 2.138838 1.103813 2.202148 2.734115 1.775974 0.000000 4.952486 4.892222 2.602822 3.453493 4.960055 3.551313 3.715797 4.269764 2.735885 3.191515 2.881292 2.203895 1.105822 2.101383 2.532792 3.117995 0.000000 4.256739 4.766443 3.861005 2.330321 5.336500 3.974688 3.013947 4.390791 3.411127 3.201148 2.896600 2.206908 1.102737 2.110446 3.104169 2.570053 1.784656 0.000000 0.9376172 0.4888230 0.4873870 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3949 LenP2D= 13881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -823.149527647684 -823.008660646996 0.140867000688 -823.377871426230 -0.369210779234 -818.802499873527 4.575371552703 -823.293051455015 -4.490551581488 -823.699659365626 -0.406607910611 -823.368432557590 0.331226808036 -823.793786020088 -0.425353462498 -823.852643743767 -0.058857723679 -823.876763233422 -0.024119489655 -823.884076150757 -0.007312917335 -823.884607157449 -0.000531006692 -823.884949205420 -0.000342047971 -823.884978091954 -0.000028886534 -823.884979413406 -0.000001321452 -823.885060354351 -0.000080940946 -823.885059594063 0.000000760288 -823.885060398510 -0.000000804447 -823.885060475128 -0.000000076618 -823.885060554888 -0.000000079759 -823.885060560970 -0.000000006083 -823.885060564101 -0.000000003131 -823.885060564624 -0.000000000523 -823.885060564663 -0.000000000039 -823.885060564668 -0.000000000005 -823.885060564685 -0.000000000017 -823.885060565 26 8.216950173809e+02 -3.832911873131e+03 1.236499778712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 2818572288 MDV= 2757694068 LenX= 2757694068 LenY= 2757671723 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03241955e-01 -1.61636433e-01 3.31014658e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.016348199 0.047322061 -0.022744018 -0.030099443 0.043728773 0.015267937 -0.031555539 0.009877302 0.048927046 -0.017171273 -0.050747055 -0.005532593 0.048191725 -0.022273418 -0.008884366 0.040241091 -0.027440958 -0.023295401 0.004911022 -0.001239790 0.011322662 -0.005505516 -0.003067642 -0.002182046 -0.003430613 -0.003323468 -0.017903302 -0.065213501 0.027461963 0.006103797 -0.029359460 0.009737031 0.005743019 -0.001256218 0.008193764 0.001291391 -0.001925640 -0.003221644 -0.002217141 0.065293520 -0.027232945 -0.003639927 0.005922550 -0.001059803 0.003062184 0.005613194 0.003126325 -0.002238781 -0.001468751 -0.005796899 0.003972201 0.000464652 -0.004043598 -0.007052662 0.065293520 0.023636336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.906019259582 -823.906159179409 -0.000139919827 -823.906144574123 0.000014605286 -823.906161158207 -0.000016584084 -823.906272368213 -0.000111210006 -823.906271023151 0.000001345063 -823.906272466942 -0.000001443792 -823.906272535722 -0.000000068779 -823.906272617808 -0.000000082086 -823.906272640679 -0.000000022870 -823.906272641787 -0.000000001109 -823.906272641817 -0.000000000030 -823.906272641830 -0.000000000013 -823.906272641834 -0.000000000004 -823.906272642 14 8.206550917397e+02 -3.799699874158e+03 1.220821875265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 2818572288 MDV= 2757694068 LenX= 2757694068 LenY= 2757671723 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= 11026 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 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 -18.880580 -18.880282 -18.879258 -18.879192 -18.878611 -18.878491 -14.285678 -14.285403 -14.284157 -14.045811 -10.123132 -9.999656 -9.993022 -9.980385 -1.203332 -1.185672 -1.185047 -1.041861 -1.041418 -1.040738 -0.882824 -0.867314 -0.782448 -0.710133 -0.707639 -0.680280 -0.579869 -0.572859 -0.571410 -0.544816 -0.525135 -0.523011 -0.510969 -0.510192 -0.507783 -0.504047 -0.482872 -0.465504 -0.426332 -0.407044 -0.349527 -0.344181 -0.339069 -0.337517 -0.330412 -0.327419 -0.324776 -0.323160 -0.318736 -0.312576 -0.310991 -0.307305 -0.202206 -0.200187 -0.194594 -0.058625 -0.046271 -0.039039 -0.034665 -0.031248 0.040197 0.053009 0.069714 0.075256 0.082422 0.089413 0.096372 0.107929 0.138764 0.163732 0.172623 0.185900 0.202288 0.206284 0.237056 0.243562 0.247944 0.254704 0.278685 0.302017 0.317255 0.325031 0.352308 0.374831 0.394877 0.412914 0.413970 0.422799 0.444701 0.486682 0.489505 0.495359 0.500911 0.506552 0.513412 0.520296 0.560324 0.574478 0.583733 0.590934 0.598332 0.608837 0.634690 0.666171 0.679985 0.685445 0.701516 0.722887 0.734990 0.746132 0.756944 0.782706 0.794184 0.813867 0.858592 0.867995 0.885077 0.929761 0.975625 1.024999 1.051480 1.148907 1.153678 1.159779 1.229585 1.236865 1.281301 1.375423 1.541855 1.552114 1.635031 1.652379 1.657948 1.763252 22.346185 22.470231 22.550241 22.605697 31.185658 31.215104 31.232534 31.453230 41.377790 41.383395 41.413162 41.467273 41.470175 41.509576 29.116115 29.116053 29.115936 29.116044 29.115805 29.115879 22.047245 22.047235 22.047205 22.047886 15.956841 15.956088 15.956683 15.949319 2.433903 2.578608 2.581817 2.827862 2.832295 2.832516 1.826583 2.205950 1.600215 2.399661 2.324968 1.740954 2.719042 2.301068 2.273859 1.683090 2.045734 2.068921 2.531311 2.470343 2.631654 1.792649 1.139407 1.844490 1.289187 1.168449 2.408003 2.377427 2.488952 2.541072 2.067684 1.793920 1.998593 2.390369 1.857099 2.559132 2.595589 2.400837 2.844509 2.848330 2.883338 2.526174 2.312975 2.267975 3.686100 2.479625 1.907012 1.843467 3.109228 2.363053 2.819106 1.515340 2.198188 2.208319 1.902069 2.232878 2.147314 2.811285 3.070033 2.831875 1.829687 1.455377 1.979764 1.936964 2.420765 1.962470 1.626778 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13282 0.85871 1.00156 0.93467 0.92456 1.05819 1.28634 0.21225 0.32526 0.38439 1.13281 0.85870 1.00005 0.93508 1.24054 0.94915 1.08184 0.38448 0.20333 0.35377 1.13281 0.85871 0.99866 0.93809 1.07979 1.28226 0.91008 0.34081 0.41627 0.19614 1.13280 0.85872 0.99784 0.93403 1.08047 0.97833 1.21730 0.30455 0.28845 0.36289 1.13282 0.85870 1.00161 0.93432 0.95237 1.33394 0.98307 0.22356 0.40916 0.29077 1.13282 0.85871 1.00139 0.93586 0.96452 1.06606 1.23798 0.27144 0.28001 0.36948 1.15970 0.83052 0.90270 0.60626 0.95638 0.96755 0.97538 0.09837 0.21114 0.18139 1.15971 0.83051 0.90201 0.60562 0.96623 0.96164 0.96853 0.14684 0.10578 0.23773 1.15970 0.83053 0.90119 0.61154 0.96850 0.97254 0.96043 0.21427 0.17878 0.09934 1.16048 0.82957 0.95794 0.75650 1.02392 0.84315 0.83038 0.16132 0.21090 0.21413 1.17475 0.81346 0.77136 0.53516 0.91222 0.75561 0.73994 -0.00193 -0.00779 0.00567 1.17424 0.81422 0.72725 0.65280 0.79803 0.91313 0.97525 0.00412 0.12799 0.21992 1.17420 0.81424 0.72405 0.66583 0.81934 0.90095 0.98385 0.04232 0.10856 0.19707 1.17463 0.81382 0.78577 0.32147 0.91826 0.80649 0.78681 0.11960 0.20259 0.21690 0.50132 0.21834 0.50143 0.20605 0.50202 0.22657 0.49926 0.19768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N N N C C C C H H H H -0.118755 -0.139749 -0.153615 -0.155372 -0.120333 -0.118278 0.110599 0.115393 0.103177 0.011705 0.301557 -0.406955 -0.430384 -0.146341 0.280347 0.292529 0.271417 0.303057 0.00000 -6.57925926e-02 -1.16225896e-01 -8.28076649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1672 -0.2954 -0.2105 0.3994 -104.8277 -84.1804 -85.1757 3.4485 2.6655 -0.1222 -13.4331 7.2142 6.2189 3.4485 2.6655 -0.1222 114.1761 -9.6412 4.9049 -9.6915 -23.0862 -14.6463 -4.3850 8.1038 -2.0302 2.0387 -2550.1968 -689.7948 -680.2423 49.6841 106.7676 -28.0180 -0.3119 53.0955 2.1520 -439.6505 -438.8452 -217.2228 -10.6836 9.0500 -11.1550 0 -823.9062726 5.197E-9 6.065E-5 -9.9871775,5.3635834,4.6235941,2.5638515,1.9817514,-0.0908845 C01 [X(C4H4N4O6)] -0.0657926 -0.1162259 -0.0828077 @ 0.000054827 0.000006290 -0.000009748 0.000054215 -0.000093007 0.000030080 -0.000048163 -0.000018443 0.000115085 0.000009424 -0.000004880 -0.000028346 0.000056753 -0.000026496 0.000026459 -0.000008370 0.000008159 0.000029001 -0.000116812 -0.000006101 0.000125613 -0.000118309 0.000155358 -0.000064447 -0.000011513 0.000088868 -0.000179864 0.000010078 0.000012989 -0.000005672 0.000135040 -0.000155169 -0.000020703 -0.000042375 0.000009442 0.000000904 0.000041602 0.000026371 0.000013507 -0.000020185 0.000009671 -0.000006345 0.000003667 -0.000006523 -0.000008239 0.000005994 -0.000003305 -0.000011322 -0.000003408 -0.000004661 -0.000005507 -0.000002462 0.000001437 -0.000000457 200.06599999999992 AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000027315 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H4N4O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.06599999999992 0 1 AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23825.inp" -scrdir="/scratch/" chk=000027315-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000063 0.063010 0.016320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.3166188926 148 352 148 52 52 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.06599999999992 AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.085165 0.000000 4.519510 4.147293 0.000000 2.286227 4.207007 4.165749 0.000000 3.179983 2.289714 3.116083 4.480945 0.000000 3.262795 4.507179 2.290774 3.071062 3.200753 0.000000 1.273108 3.104857 3.685534 1.279589 3.284094 2.669775 0.000000 2.642052 1.276619 3.087810 3.694940 1.272319 3.308116 2.521639 0.000000 3.331777 3.678505 1.279472 3.077898 2.666149 1.273593 2.525557 2.524912 0.000000 6.849990 5.941973 5.338589 5.381415 7.020933 6.555453 5.716751 5.993862 5.572533 0.000000 2.440378 2.416406 2.401173 2.411607 2.450389 2.440147 1.572255 1.587553 1.569310 4.983364 0.000000 3.622406 2.813553 2.848595 2.940980 3.612618 3.646623 2.603581 2.552719 2.581809 3.512756 1.527993 0.000000 4.523236 4.358073 3.203916 3.006701 4.907878 3.937204 3.293303 3.981927 3.071933 2.664636 2.611575 1.557245 0.000000 5.773546 5.123938 4.310038 4.277642 6.021315 5.377908 4.600110 5.018986 4.429522 1.192337 3.875382 2.479572 1.472303 0.000000 4.401274 2.843084 2.674303 3.997688 3.548211 4.094873 3.513329 2.639284 2.863672 3.547389 2.127913 1.104706 2.180791 2.706101 0.000000 3.592907 2.580217 3.906864 3.096450 4.032412 4.470704 2.761480 2.801638 3.513601 3.573653 2.138838 1.103813 2.202148 2.734116 1.775975 0.000000 4.952486 4.892222 2.602822 3.453493 4.960055 3.551313 3.715796 4.269764 2.735884 3.191515 2.881292 2.203896 1.105822 2.101383 2.532792 3.117996 0.000000 4.256739 4.766443 3.861005 2.330321 5.336500 3.974687 3.013946 4.390791 3.411126 3.201148 2.896600 2.206908 1.102737 2.110446 3.104169 2.570053 1.784656 0.000000 C4H4N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.06599999999992 AuxInfo=1/0/N:13,12,14,11,10,7,8,9,1,4,2,5,3,6/E:(6,7,8)(9,10,11,12,13,14)/CRV:3.2,5.1,9.1,10.1,11.1,12.1,13.1,14.1/rA:18O1O1O1O1O1O1NNNN1CCCC2HHHH/rB:;;;;;s1s4;s2s5;s3s6;;s7s8s9;s11;s12;s10s13;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.9376171 0.4888231 0.4873870 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= 4278 NPrTT= 22884 LenC2= 3949 LenP2D= 13881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -823.146642409060 -822.962386837951 0.184255571109 -823.221426310148 -0.259039472197 -817.671159985429 5.550266324719 -823.181399501092 -5.510239515663 -823.739111393222 -0.557711892130 -822.978676356108 0.760435037114 -823.754688503694 -0.776012147586 -823.621123909827 0.133564593867 -823.895419876447 -0.274295966620 -823.904336535137 -0.008916658689 -823.905615169680 -0.001278634543 -823.905827316791 -0.000212147111 -823.906239959385 -0.000412642594 -823.906252890517 -0.000012931133 -823.906256341734 -0.000003451217 -823.906250031341 0.000006310392 -823.906249408444 0.000000622897 -823.906250115679 -0.000000707234 -823.906250136328 -0.000000020649 -823.906250245798 -0.000000109470 -823.906250252383 -0.000000006585 -823.906250253026 -0.000000000643 -823.906250253071 -0.000000000045 -823.906250253149 -0.000000000078 -823.906250253165 -0.000000000016 -823.906250253 26 8.206552022733e+02 -3.799700003668e+03 1.220821932249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 2818572288 MDV= 2757693828 LenX= 2757693828 LenY= 2757671483 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 3.16D+02 7.59D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 8.74D+02 6.80D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 1.48D+00 2.41D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 2.80D-03 6.93D-03. 51 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 9.46D-07 1.44D-04. 17 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 1.61D-10 2.28D-06. 3 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 4.33D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 9.50D-15 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.721 -4.977 86.258 0.505 -1.964 81.792 280.076 -27.067 222.383 4.719 -7.483 202.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.400S 2017-04-30T05:08:12.000+02:00 -18.88058 -18.88027 -18.87926 -18.87919 -18.87860 -18.87849 -14.28567 -14.28540 -14.28416 -14.04581 -10.12313 -9.99965 -9.99302 -9.98039 -1.20333 -1.18567 -1.18505 -1.04186 -1.04142 -1.04074 -0.88282 -0.86732 -0.78245 -0.71013 -0.70764 -0.68028 -0.57987 -0.57286 -0.57141 -0.54481 -0.52513 -0.52301 -0.51096 -0.51019 -0.50778 -0.50405 -0.48287 -0.46550 -0.42633 -0.40704 -0.34953 -0.34418 -0.33907 -0.33751 -0.33041 -0.32742 -0.32478 -0.32316 -0.31874 -0.31258 -0.31099 -0.30730 -0.20221 -0.20018 -0.19459 -0.05862 -0.04627 -0.03903 -0.03466 -0.03125 0.04020 0.05301 0.06972 0.07528 0.08243 0.08943 0.09637 0.10794 0.13879 0.16375 0.17264 0.18592 0.20229 0.20629 0.23705 0.24356 0.24796 0.25469 0.27868 0.30205 0.31725 0.32503 0.35230 0.37482 0.39487 0.41292 0.41397 0.42280 0.44471 0.48671 0.48952 0.49536 0.50091 0.50656 0.51341 0.52031 0.56033 0.57449 0.58374 0.59093 0.59833 0.60884 0.63466 0.66619 0.68000 0.68547 0.70153 0.72289 0.73498 0.74614 0.75694 0.78271 0.79419 0.81386 0.85860 0.86799 0.88511 0.92977 0.97564 1.02503 1.05149 1.14891 1.15370 1.15978 1.22959 1.23686 1.28130 1.37545 1.54187 1.55212 1.63504 1.65239 1.65795 1.76326 22.34619 22.47023 22.55024 22.60570 31.18566 31.21511 31.23253 31.45323 41.37779 41.38339 41.41316 41.46727 41.47018 41.50958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N N N C C C C H H H H -0.118778 -0.139753 -0.153631 -0.155402 -0.120316 -0.118311 0.110591 0.115393 0.103194 0.011720 0.301615 -0.406899 -0.430297 -0.146371 0.280324 0.292506 0.271378 0.303034 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 O O O O O O N N N N C C C C -0.118778 -0.139753 -0.153631 -0.155402 -0.120316 -0.118311 0.110591 0.115393 0.103194 0.011720 0.301615 0.165931 0.144115 -0.146371 0.00000 -6.69777403e-02 -1.40516803e-01 -2.18644689e-02 1.14720909e+02 -4.97734598e+00 8.62580890e+01 5.05377151e-01 -1.96414735e+00 8.17922872e+01 -11.8851 -2.3668 -0.0009 -0.0005 0.0010 3.1735 14.2833 34.2549 42.8917 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 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 10.7053 34.0391 42.8478 83.9277 93.7908 108.0179 158.5118 161.0354 186.5993 221.6670 263.0549 295.8366 332.5190 344.4486 357.1325 368.6452 445.6243 529.8543 563.0226 584.1406 687.7330 693.5709 716.7412 742.1122 764.2746 817.1183 819.1426 962.2994 1027.4848 1041.8281 1122.9359 1158.2184 1161.1817 1208.7991 1216.4687 1276.0150 1305.4172 1355.4645 1429.8166 1438.1140 1443.9812 1452.4551 1459.6558 2209.9030 3015.6567 3030.0554 3079.6373 3099.3961 9.8000 7.1609 9.0255 14.7611 8.1576 3.5558 11.9004 11.5000 10.8071 9.8975 3.2958 7.6583 12.9291 14.6953 12.9367 3.9440 7.6398 9.6602 6.9581 11.3791 6.0002 4.1704 14.2183 3.1072 12.5768 3.9562 3.4614 4.7052 4.8630 2.0886 6.0466 13.8168 14.0642 1.1944 9.7268 1.2789 1.1486 1.3542 3.3561 7.3772 3.4154 2.1494 1.1376 12.4444 1.0610 1.0601 1.0994 1.1025 0.0007 0.0049 0.0098 0.0613 0.0423 0.0244 0.1762 0.1757 0.2217 0.2865 0.1344 0.3949 0.8423 1.0273 0.9721 0.3158 0.8939 1.5979 1.2995 2.2877 1.6721 1.1820 4.3035 1.0082 4.3283 1.5563 1.3684 2.5671 3.0249 1.3357 4.4923 10.9204 11.1729 1.0283 8.4805 1.2269 1.1532 1.4659 4.0425 8.9893 4.1959 2.6717 1.4281 35.8073 5.6848 5.7347 6.1436 6.2398 0.9383 4.0504 4.6280 0.3430 3.8883 1.1287 5.2446 3.0811 5.3589 5.9199 0.5203 0.8801 1.9088 0.7423 0.0411 0.8783 0.6432 6.3888 0.4971 3.2177 10.1377 8.5993 60.9170 64.7420 11.8575 13.4517 10.1595 3.8676 0.8313 0.2875 11.2157 117.3550 117.8026 2.9096 12.8750 33.6172 5.2411 1.7771 148.0970 124.7477 76.9155 64.4655 42.0300 4.6524 1.9577 5.5341 1.9131 1.0578 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.22 -0.19 0.30 0.04 -0.08 -0.14 0.14 0.09 0.00 -0.15 0.27 -0.37 -0.10 0.12 0.07 -0.14 -0.11 -0.06 0.02 0.03 -0.03 -0.02 0.01 -0.02 0.01 0.00 -0.02 -0.02 -0.11 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.22 0.00 -0.05 0.09 0.02 0.09 -0.12 -0.07 -0.17 -0.05 0.02 0.25 0.31 0.04 -0.12 0.40 -0.09 0.05 -0.08 -0.09 0.13 0.19 0.16 0.11 0.04 -0.05 0.02 0.04 0.18 -0.17 -0.16 -0.11 -0.08 -0.01 -0.05 0.02 0.00 0.03 -0.01 0.02 0.02 0.02 0.02 -0.01 -0.16 -0.34 0.00 0.02 0.03 0.00 0.02 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