Gaussian 09 GINC-KIMIK2081 CBGUSER 000021738 EM64L-G09RevD.01 25-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 222.1359999999999 0 1 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17242.inp" -scrdir="/scratch/" chk=000021738.chk nprocshared=4 mem=3GB #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 000021738 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 14 15 15 16 11 17 26 17 7 9 11 14 21 8 13 8 10 12 11 13 15 18 16 19 20 17 22 23 16 24 25 1.2458 1.3573 0.9811 1.2245 1.3445 1.3452 1.4016 1.4454 1.0162 1.3445 1.3453 1.4069 1.3929 1.393 1.4503 1.3694 1.3938 1.0882 1.3937 1.0883 1.0834 1.5036 1.0927 1.0938 1.3869 1.0857 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 17 7 11 11 14 8 4 4 8 6 6 7 4 4 11 7 7 15 1 1 5 8 8 16 6 6 9 5 5 5 17 17 22 10 10 16 12 12 15 2 2 3 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 9 14 21 21 13 8 10 10 7 12 12 11 13 13 15 18 18 5 9 9 16 19 19 9 20 20 17 22 23 22 23 23 16 24 24 15 25 25 3 14 14 111.8971 117.7547 123.7016 118.6595 117.6378 117.7564 120.6659 120.2294 119.1046 120.6641 120.2369 119.099 116.7177 121.5802 121.7021 121.3421 119.8706 118.7873 122.1886 120.6592 117.1429 121.344 119.8737 118.7823 121.5786 115.1648 123.2566 108.6604 108.8962 109.2741 109.5883 110.0379 110.3506 119.5519 120.1539 120.2942 119.5584 120.1533 120.2883 123.2016 112.9492 123.8203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 26 26 9 9 7 7 14 14 21 21 11 11 11 21 21 21 13 13 8 8 4 4 10 10 4 4 8 8 6 6 7 7 4 4 13 13 4 4 11 11 7 7 18 18 8 8 19 19 5 5 22 22 23 23 10 10 24 24 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 7 7 9 9 11 11 11 11 14 14 14 14 14 14 8 8 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 3 14 8 10 11 13 1 9 1 9 17 22 23 17 22 23 7 12 9 20 6 12 6 12 15 18 15 18 16 19 16 19 1 5 1 5 6 20 6 20 16 24 16 24 15 25 15 25 2 3 2 3 2 3 12 25 12 25 0.7319 178.8406 -0.012 179.9837 179.9659 0.0123 -0.003 -178.9003 -179.6136 1.4891 -90.0 150.6847 30.0809 89.6144 -29.701 -150.3048 -0.005 179.9976 0.0053 179.992 0.0087 -179.9939 -179.9871 0.0103 179.991 0.005 -0.0133 -179.9992 179.9988 -0.0015 0.0014 -179.9989 -178.871 0.0441 1.0824 179.9976 -0.0092 -179.9948 -179.9605 0.054 0.0042 -179.9993 179.9904 -0.0132 -0.0105 179.9993 179.9898 -0.0003 151.7492 -30.1557 -89.3696 88.7256 32.1438 -149.761 0.0076 179.9978 -179.9888 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6327 LenP2D= 21283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.14D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00307 0.00867 0.01369 0.02014 0.02089 0.02144 0.02173 0.02177 0.02178 0.02182 0.02199 0.02209 0.02211 0.02222 0.02230 0.02429 0.02454 0.03201 0.03981 0.04343 0.05785 0.06433 0.09914 0.12852 0.13119 0.14884 0.15971 0.16000 0.16006 0.16055 0.16183 0.21996 0.22119 0.22543 0.22856 0.23577 0.23857 0.24497 0.24839 0.24954 0.25062 0.25576 0.26219 0.27276 0.33699 0.34475 0.34860 0.35017 0.35040 0.35309 0.35372 0.35595 0.36696 0.38805 0.39312 0.42635 0.44160 0.44533 0.45548 0.46516 0.46747 0.46870 0.47882 0.51120 0.51159 0.52236 0.52701 0.56129 0.59052 0.83674 0.90732 RFO step: Lambda=-1.59791577D-08. 1 2 0.00018195 0.00000004 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.40687 2.63131 1.88088 2.36239 2.61955 2.55159 2.59319 2.74948 1.94402 2.63346 2.54324 2.74471 2.70055 2.69818 2.85291 2.71886 2.64024 2.06811 2.64163 2.06777 2.06658 2.86570 2.09346 2.09352 2.70930 2.06964 2.06972 1.91764 2.04218 2.11440 2.07429 2.09450 2.03459 2.10378 2.09046 2.08894 2.11633 2.08308 2.08377 2.06166 2.13527 2.08626 2.08874 2.06394 2.13051 2.16187 2.13076 1.99056 2.09148 2.05907 2.13263 2.13421 2.06776 2.08122 1.91407 1.94612 1.94577 1.90827 1.90826 1.83976 2.10651 2.09333 2.08334 2.10693 2.09350 2.08276 2.15350 1.93230 2.19738 0.00028 -3.14127 0.00040 -3.14149 -3.14072 0.00019 -0.00052 3.14039 -3.14047 0.00045 -3.13977 1.02724 -1.02383 0.00015 -2.11603 2.11610 0.00012 -3.14131 0.00048 3.14155 -0.00058 3.14086 3.14131 -0.00044 -3.14082 0.00050 0.00048 -3.14138 3.14156 -0.00005 0.00012 -3.14149 -3.14065 0.00161 0.00161 -3.13932 -0.00067 3.14144 3.14023 -0.00085 -0.00020 3.14153 -3.14151 0.00022 0.00016 3.14145 -3.14141 -0.00012 -3.14034 0.00129 -1.00152 2.14012 1.00445 -2.13709 -0.00013 -3.14142 3.14133 0.00004 -0.00003 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00008 0.00000 0.00000 0.00001 0.00001 0.00017 0.00014 -0.00008 -0.00010 -0.00033 -0.00037 -0.00037 -0.00008 -0.00013 -0.00012 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00026 0.00029 0.00027 0.00030 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00012 -0.00007 -0.00011 -0.00006 -0.00011 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00012 -0.00001 -0.00006 0.00000 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00002 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00009 -0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00007 -0.00014 -0.00017 0.00003 0.00003 -0.00003 0.00000 0.00004 0.00011 -0.00033 -0.00026 0.00004 0.00008 0.00001 0.00041 0.00046 0.00039 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00004 0.00003 0.00003 0.00014 0.00008 0.00012 0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00011 -0.00010 -0.00012 -0.00015 -0.00017 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00013 -0.00001 -0.00007 -0.00002 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00003 0.00004 -0.00012 0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00009 -0.00001 -0.00011 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00011 0.00009 -0.00011 -0.00009 0.00004 0.00003 -0.00001 0.00000 0.00020 0.00025 -0.00041 -0.00036 -0.00029 -0.00029 -0.00035 0.00033 0.00033 0.00027 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00041 0.00036 0.00039 0.00035 -0.00005 0.00003 -0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00020 -0.00017 -0.00021 -0.00018 -0.00025 -0.00023 -0.00001 -0.00001 -0.00001 -0.00001 2.40684 2.63145 1.88087 2.36232 2.61954 2.55160 2.59324 2.74942 1.94403 2.63345 2.54326 2.74472 2.70054 2.69818 2.85292 2.71883 2.64025 2.06811 2.64164 2.06777 2.06658 2.86569 2.09347 2.09352 2.70929 2.06964 2.06972 1.91758 2.04221 2.11444 2.07416 2.09458 2.03460 2.10377 2.09047 2.08894 2.11633 2.08309 2.08377 2.06163 2.13526 2.08630 2.08874 2.06396 2.13049 2.16190 2.13077 1.99052 2.09148 2.05909 2.13261 2.13421 2.06773 2.08125 1.91411 1.94610 1.94586 1.90826 1.90815 1.83977 2.10651 2.09332 2.08335 2.10692 2.09349 2.08277 2.15351 1.93219 2.19748 0.00017 -3.14136 0.00044 -3.14146 -3.14073 0.00019 -0.00032 3.14065 -3.14087 0.00009 -3.14006 1.02695 -1.02418 0.00048 -2.11570 2.11637 0.00011 -3.14134 0.00053 3.14153 -0.00061 3.14084 3.14128 -0.00045 -3.14082 0.00053 0.00048 -3.14137 3.14159 -0.00002 0.00013 -3.14148 -3.14024 0.00197 0.00200 -3.13897 -0.00072 3.14147 3.14019 -0.00080 -0.00018 3.14154 -3.14152 0.00020 0.00016 3.14145 -3.14141 -0.00013 -3.14054 0.00112 -1.00173 2.13994 1.00420 -2.13732 -0.00014 -3.14143 3.14132 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.000904 0.000182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979177e-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 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 14 15 15 16 11 17 26 17 7 9 11 14 21 8 13 8 10 12 11 13 15 18 16 19 20 17 22 23 16 24 25 1.2737 1.3924 0.9953 1.2501 1.3862 1.3502 1.3723 1.455 1.0287 1.3936 1.3458 1.4524 1.4291 1.4278 1.5097 1.4388 1.3972 1.0944 1.3979 1.0942 1.0936 1.5165 1.1078 1.1078 1.4337 1.0952 1.0952 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 17 7 11 11 14 8 4 4 8 6 6 7 4 4 11 7 7 15 1 1 5 8 8 16 6 6 9 5 5 5 17 17 22 10 10 16 12 12 15 2 2 3 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 9 14 21 21 13 8 10 10 7 12 12 11 13 13 15 18 18 5 9 9 16 19 19 9 20 20 17 22 23 22 23 23 16 24 24 15 25 25 3 14 14 109.8729 117.0084 121.1459 118.8478 120.0062 116.5733 120.538 119.7744 119.6876 121.257 119.3517 119.3913 118.1242 122.342 119.5338 119.6759 118.2548 122.0693 123.866 122.0833 114.0507 119.8329 117.9762 122.191 122.2813 118.4738 119.2449 109.6684 111.5042 111.4843 109.3356 109.3352 105.4104 120.6943 119.9391 119.3665 120.718 119.9484 119.3336 123.3866 110.7125 125.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 26 26 9 9 7 7 14 14 21 21 11 11 11 21 21 21 13 13 8 8 4 4 10 10 4 4 8 8 6 6 7 7 4 4 13 13 4 4 11 11 7 7 18 18 8 8 19 19 5 5 22 22 23 23 10 10 24 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 17 17 7 7 9 9 11 11 11 11 14 14 14 14 14 14 8 8 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 3 14 8 10 11 13 1 9 1 9 17 22 23 17 22 23 7 12 9 20 6 12 6 12 15 18 15 18 16 19 16 19 1 5 1 5 6 20 6 20 16 24 16 24 15 25 15 25 2 3 2 3 2 3 12 25 12 0.0162 -179.9812 0.023 -179.9939 -179.9499 0.0109 -0.03 179.9314 -179.9354 0.0259 -179.8955 58.8562 -58.6609 0.0088 -121.2394 121.2435 0.007 -179.9841 0.0272 179.9978 -0.0334 179.9577 179.9835 -0.0254 -179.9556 0.0288 0.0276 -179.9879 179.9981 -0.003 0.0068 -179.9943 -179.9459 0.092 0.0922 -179.8699 -0.0384 179.9913 179.9219 -0.0485 -0.0116 179.9962 -179.9954 0.0124 0.0094 179.9919 -179.9894 -0.0069 -179.9285 0.0742 -57.3829 122.6197 57.5509 -122.4465 -0.0072 -179.9899 179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.125363 0.000000 3.993387 2.272020 0.000000 3.522168 6.101984 4.664416 0.000000 2.318814 3.560815 2.740634 2.694923 0.000000 4.151532 7.827532 6.657398 2.778336 4.802702 0.000000 4.643013 7.411827 5.850817 1.344534 4.038906 2.390890 0.000000 4.899301 8.191871 6.757108 2.390957 4.931052 1.344482 1.406890 0.000000 2.344855 5.605565 4.515498 1.345210 2.433629 2.369461 2.302590 2.688611 0.000000 5.879401 8.201742 6.465848 2.373559 4.867141 3.647887 1.392915 2.413701 3.587752 0.000000 1.245847 4.259850 3.564626 2.380618 1.401570 3.702333 3.613731 4.138881 1.450325 4.753920 0.000000 6.274511 9.548024 8.015014 3.647966 6.276911 2.373662 2.413689 1.392983 4.081043 2.761848 5.531094 0.000000 2.806871 6.577936 5.613504 2.369435 3.702916 1.345261 2.688581 2.302610 1.369390 4.080948 2.462932 3.587895 0.000000 2.871046 2.386370 2.410406 4.135673 1.445357 6.154717 5.477767 6.366070 3.797912 6.239491 2.510283 7.719191 4.966327 0.000000 7.071719 9.563270 7.780310 3.652869 6.236983 4.146887 2.429520 2.802486 4.732021 1.393800 6.013310 2.402670 4.928634 7.623921 0.000000 7.240126 10.171266 8.473348 4.146858 6.840193 3.652822 2.802406 2.429488 4.928581 2.402703 6.338202 1.393669 4.732008 8.276169 1.386900 0.000000 3.486159 1.357314 1.224541 4.844419 2.395972 6.775871 6.141726 7.006156 4.503422 6.872184 3.271305 8.339075 5.598488 1.503631 8.235112 8.889370 0.000000 6.085700 7.890676 6.108726 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81982 -18.76939 -18.74291 -14.03128 -14.02839 -14.02313 -10.04178 -10.00908 -9.96500 -9.96028 -9.95785 -9.95623 -9.95234 -9.92963 -9.92913 -9.92450 -9.92264 -1.04366 -0.97200 -0.95654 -0.93893 -0.86672 -0.85183 -0.80947 -0.73759 -0.70847 -0.69498 -0.64888 -0.62072 -0.58914 -0.57237 -0.54012 -0.52418 -0.51440 -0.49143 -0.47055 -0.45823 -0.43996 -0.43104 -0.42667 -0.42426 -0.40874 -0.40548 -0.39772 -0.37703 -0.36749 -0.35276 -0.34385 -0.34193 -0.33884 -0.32995 -0.32188 -0.28679 -0.26330 -0.26229 -0.24161 -0.23640 -0.22723 -0.22393 -0.20557 -0.12666 -0.08181 -0.04978 -0.04165 -0.01803 0.03469 0.05598 0.07170 0.09058 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-0.00142 -0.00137 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85923 0.97144 0.84872 1.25788 1.10193 1.03501 0.38669 0.27147 0.37914 1.13229 0.85944 0.95344 0.86218 1.06409 1.25052 1.16189 0.25946 0.47934 0.36551 1.13250 0.85919 0.97621 0.83906 1.23713 1.02710 1.13055 0.40987 0.32457 0.28630 1.15968 0.83027 0.88364 0.75894 1.01705 1.09083 0.84158 -0.00764 0.16793 0.27495 1.15912 0.83118 0.82245 0.70147 0.95821 0.99803 1.16518 0.11336 0.16210 0.45475 1.15974 0.83024 0.89099 0.75510 1.01118 1.09841 0.82163 -0.01802 0.16510 0.27160 1.17424 0.81386 0.77323 0.29138 0.88789 0.95653 0.80563 0.05727 -0.02869 0.19573 1.17425 0.81384 0.77479 0.29195 0.95508 0.88966 0.80230 -0.09114 0.12565 0.20105 1.17427 0.81389 0.77756 0.33257 0.93683 0.90048 0.80095 -0.05568 -0.00429 0.21250 1.17435 0.81398 0.75651 0.54475 0.93390 0.93431 0.76609 0.04903 0.15870 0.21910 1.17446 0.81391 0.79470 0.20866 0.91739 0.84578 0.76202 0.11802 0.04194 0.15434 1.17435 0.81397 0.75715 0.54558 0.92607 0.94413 0.76237 0.08489 0.09548 0.21314 1.17433 0.81404 0.77094 0.50029 0.88490 0.98572 0.75632 0.15242 0.19796 0.18577 1.17419 0.81425 0.73613 0.63990 0.79308 0.99486 0.90841 0.06112 0.22084 0.13073 1.17438 0.81409 0.75942 0.51604 0.92793 0.94184 0.75617 0.00367 0.10771 0.21792 1.17439 0.81409 0.75935 0.52139 0.95329 0.91743 0.75441 0.14598 -0.03866 0.21807 1.17460 0.81398 0.81524 0.17420 0.80280 0.75917 0.89964 0.07495 0.14726 0.11804 0.51549 0.22124 0.51411 0.21954 0.51351 0.18902 0.48706 0.16999 0.51271 0.22659 0.50546 0.21200 0.51877 0.23435 0.51867 0.23398 0.47683 0.13936 -1.5550 -3.6211 1.4186 4.1884 -72.0038 -100.6435 -97.2471 -0.1898 0.5634 -4.6138 17.9610 -10.6787 -7.2823 -0.1898 0.5634 -4.6138 4.7662 -23.5607 -0.1414 -22.8543 -55.7719 -33.5351 19.2698 5.7045 10.3799 -10.4016 -4545.0611 -924.5431 -261.3304 -66.6165 -240.2546 41.2649 -14.7818 -12.0268 4.8850 -1110.4306 -949.3968 -207.7948 -27.1108 4.2898 -3.5323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173138 0.000000 4.997052 2.327543 0.000000 3.622196 6.164176 4.515741 0.000000 2.335217 3.658621 2.762444 2.706154 0.000000 4.246329 8.515601 7.235981 2.879877 4.857637 0.000000 4.769014 7.500621 5.707535 1.386207 4.092354 2.480344 0.000000 5.018323 8.580794 6.976119 2.465195 4.992119 1.393568 1.452439 0.000000 2.438040 6.077372 4.888602 1.350245 2.418861 2.439171 2.333389 2.737800 0.000000 6.038432 8.009810 5.951723 2.435420 4.957225 3.772514 1.429069 2.491549 3.648163 0.000000 1.273663 4.842368 4.132418 2.454412 1.372259 3.798558 3.718923 4.246828 1.509695 4.889789 0.000000 6.424915 9.919001 8.192602 3.756208 6.377993 2.435432 2.486721 1.427817 4.164955 2.860948 5.674327 0.000000 2.900564 7.361857 6.315042 2.443714 3.740712 1.345827 2.749514 2.330507 1.438757 4.177785 2.547666 3.641323 0.000000 2.840750 2.394194 2.466936 4.156309 1.454961 6.208156 5.541732 6.434261 3.793757 6.341555 2.462793 7.828153 5.003251 0.000000 7.212248 9.404149 7.319939 3.705921 6.319690 4.234063 2.443630 2.840546 4.776955 1.397157 6.134969 2.461114 4.990855 7.721653 0.000000 7.377748 10.275812 8.334583 4.222742 6.928877 3.710424 2.836536 2.445118 4.984244 2.460190 6.464640 1.397891 4.775619 8.377395 1.433697 0.000000 4.322188 1.392431 1.250125 4.799004 2.429364 7.256297 6.120560 7.236448 4.822131 6.619662 3.732154 8.554929 6.169822 1.516463 8.014885 8.885692 0.000000 6.215402 7.419368 5.234744 2.646354 4.742566 4.648161 2.172713 3.473378 3.987992 1.094396 4.980994 3.955113 4.816344 6.014543 2.184817 3.465699 6.052080 0.000000 6.863780 10.743912 9.128142 4.628846 7.134179 2.635925 3.467635 2.168357 4.797626 3.954905 6.278517 1.094217 3.972668 8.563215 3.467083 2.186589 9.403960 5.048884 0.000000 2.578681 7.538430 6.811376 3.413788 4.089558 2.100131 3.842240 3.328194 2.191647 5.270906 2.740864 4.530454 1.093590 5.144254 6.063451 5.755764 6.472377 5.886142 4.671557 0.000000 3.237936 3.912674 2.367051 2.264074 1.028732 4.873893 3.588076 4.715786 2.529366 4.216399 2.074516 6.018539 3.964049 2.161538 5.608685 6.379699 2.537334 3.853673 6.883902 4.547903 0.000000 2.852085 2.639209 3.178754 4.707727 2.127402 6.509121 6.072635 6.857838 4.188596 6.945692 2.792600 8.261720 5.258875 1.107809 8.302949 8.886467 2.153919 6.676080 8.936802 5.259270 2.907128 0.000000 2.849716 2.640491 3.177925 4.707230 2.127184 6.505735 6.071482 6.855278 4.186878 6.945400 2.791045 8.258841 5.255763 1.107843 8.301938 8.884281 2.153939 6.677022 8.933236 5.255519 2.906954 1.762614 0.000000 8.176012 9.942593 7.753238 4.594651 7.089737 5.328999 3.439242 3.935571 5.757580 2.163073 7.048335 3.443500 6.064812 8.440915 1.095207 2.189748 8.571062 2.524909 4.364626 7.143820 6.288245 9.054952 9.054431 0.000000 8.430560 11.351665 9.375197 5.317796 8.023877 4.596165 3.931615 3.440122 6.057307 3.442415 7.546311 2.163866 5.753981 9.471835 2.189422 1.095248 9.960183 4.362680 2.527702 6.684123 7.463907 9.976896 9.974494 2.507336 0.000000 6.094722 0.995319 2.421101 6.715636 4.389939 9.223788 7.998479 9.170656 6.789730 8.353454 5.657152 10.461069 8.129566 3.268557 9.730586 10.703118 1.967680 7.655837 11.338868 8.385351 4.455012 3.558621 3.559411 10.173694 11.758514 0.000000 1.0156692 0.2185847 0.1800745 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6280 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.78D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.187894304894 -812.608583209712 0.579311095182 -813.075310497110 -0.466727287398 -813.327083827868 -0.251773330757 -813.460255335745 -0.133171507877 -813.474483339798 -0.014228004053 -813.482842644339 -0.008359304541 -813.483671314858 -0.000828670519 -813.483798952159 -0.000127637301 -813.483817543847 -0.000018591688 -813.483821101078 -0.000003557231 -813.483897381715 -0.000076280637 -813.483895405688 0.000001976028 -813.483897899823 -0.000002494136 -813.483897899551 0.000000000272 -813.483897943125 -0.000000043574 -813.483897951372 -0.000000008247 -813.483897951900 -0.000000000528 -813.483897951925 -0.000000000024 -813.483897951924 0.000000000000 -813.483897952 20 8.110902430829e+02 -4.114923057000e+03 1.383452268072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11767824e-01 -1.42466092e+00 5.58128252e-01 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021924613 0.032192863 -0.003912763 0.021473508 0.014360692 0.013775019 -0.014627851 -0.020318411 -0.031589774 0.025194099 -0.011791271 0.006473120 -0.020736172 0.007455296 0.005797022 0.007184222 0.036208835 -0.006825764 0.001189844 -0.012332842 0.002780203 -0.010208305 0.001931303 -0.001963481 0.004840847 -0.045213707 0.010021888 -0.011416554 -0.034619981 0.006093032 0.031145524 -0.029618447 0.012035063 -0.035379406 0.003700044 -0.006010942 -0.030069685 0.043388770 -0.014120227 -0.008533564 0.014324495 -0.000044505 0.017728818 -0.022225005 0.007509463 -0.013447936 0.024435087 -0.007357186 0.002482457 0.000840003 0.011657796 0.005676221 -0.001581422 0.001056834 0.001507436 0.005979937 -0.001106481 0.007958192 0.003331429 0.000414623 -0.008917986 -0.001336563 -0.003411089 0.004496204 -0.003977375 0.005762247 0.004318544 0.003586530 0.003282699 -0.001838462 -0.005957629 0.001008866 -0.006124892 0.000626997 -0.001046958 0.004180285 -0.003389630 -0.010278705 0.045213707 0.015823758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -813.510138805375 -813.510204892572 -0.000066087197 -813.510205365390 -0.000000472818 -813.510193785683 0.000011579708 -813.510192425097 0.000001360585 -813.510194028849 -0.000001603752 -813.510194033891 -0.000000005042 -813.510194048821 -0.000000014930 -813.510194049406 -0.000000000585 -813.510194049469 -0.000000000063 -813.510194049469 0.000000000000 -813.510194049468 0.000000000001 -813.510194049 12 8.098326398341e+02 -4.062406982540e+03 1.357871094273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834500 -18.792593 -18.743846 -14.036448 -14.036114 -14.028977 -10.063999 -10.012311 -9.971859 -9.968725 -9.968451 -9.966036 -9.957657 -9.934526 -9.934266 -9.930133 -9.928561 -1.042667 -0.964335 -0.957141 -0.918705 -0.863518 -0.849713 -0.794646 -0.724981 -0.704602 -0.698424 -0.635339 -0.611994 -0.585091 -0.564951 -0.546375 -0.517510 -0.505315 -0.484362 -0.455572 -0.453327 -0.449924 -0.432011 -0.421372 -0.417560 -0.412357 -0.407689 -0.397095 -0.387903 -0.359851 -0.354952 -0.354045 -0.340489 -0.337676 -0.323708 -0.316151 -0.300012 -0.268186 -0.261568 -0.253382 -0.238467 -0.228612 -0.226897 -0.204987 -0.124111 -0.084948 -0.072503 -0.047492 -0.024381 0.017739 0.042413 0.076012 0.086702 0.092339 0.106262 0.117856 0.121062 0.126001 0.128705 0.139540 0.143784 0.153815 0.166707 0.175597 0.184717 0.195295 0.205403 0.217133 0.223364 0.231653 0.236298 0.239812 0.252970 0.261406 0.268313 0.281124 0.292085 0.292402 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15.956036 15.955730 15.954182 15.954190 2.512012 2.783913 2.445112 1.845805 2.123578 2.114575 1.545882 1.690925 1.692104 1.717048 1.756153 1.722803 1.874420 1.522242 1.622805 1.602123 1.431128 1.537600 1.162948 1.741134 1.826294 1.479452 1.695857 1.926750 1.153266 1.331940 1.368302 1.504651 2.230185 1.339416 2.215177 1.476281 1.609015 1.257116 1.444369 2.403803 1.945185 2.399895 1.285117 1.359557 1.903910 2.139387 2.185061 1.793159 1.606515 2.295862 1.550397 1.919050 1.599895 1.981242 1.685149 1.387196 1.253263 2.073970 1.352188 2.144059 1.369514 1.264654 1.734237 1.531258 1.986151 1.353316 2.006904 1.711770 2.334487 1.311417 1.401519 1.414460 1.802614 1.364874 1.186129 1.186480 1.819183 1.261380 1.587929 2.029444 1.190674 1.910022 1.339150 1.686625 2.571431 1.985477 1.950095 1.360405 1.720834 2.089155 1.340982 2.081914 2.437534 1.425628 2.013589 1.509859 2.152252 2.115798 2.081725 2.644432 2.991102 1.502942 2.331909 2.188762 3.076740 1.660302 2.624029 2.190529 1.854762 2.834887 2.288130 2.501009 2.063178 2.384628 3.262539 2.188366 2.372132 2.416028 2.354369 2.695048 2.609578 2.187701 2.282816 2.336876 2.300203 2.584971 2.555016 2.986464 2.598627 2.743841 2.443380 2.837067 2.915549 2.904670 2.831791 2.721487 2.739126 2.841432 2.929500 2.774637 2.666860 2.543235 2.787278 2.787032 2.865383 2.799310 2.873850 2.633147 2.805253 2.683475 2.932796 3.784876 3.070164 3.987487 4.069268 4.803835 5.105275 5.144820 57.412505 57.408835 57.416761 57.413082 57.398610 57.397285 57.394913 57.398270 57.385753 57.396323 57.380828 80.072814 80.068084 80.066874 105.854385 105.843654 105.844668 8.098326398341D+02 PT3971S 2017-04-25T18:13:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.243976 -0.388160 -0.222494 -0.017224 -0.365850 0.014028 0.072942 0.062569 0.110919 -0.350723 0.168788 -0.317136 -0.422687 -0.473514 -0.219172 -0.219747 0.220137 0.263273 0.266346 0.297467 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83450 -18.79259 -18.74385 -14.03645 -14.03611 -14.02898 -10.06400 -10.01231 -9.97186 -9.96872 -9.96845 -9.96604 -9.95766 -9.93453 -9.93427 -9.93013 -9.92856 -1.04267 -0.96433 -0.95714 -0.91871 -0.86352 -0.84971 -0.79465 -0.72498 -0.70460 -0.69842 -0.63534 -0.61199 -0.58509 -0.56495 -0.54638 -0.51751 -0.50532 -0.48436 -0.45557 -0.45333 -0.44992 -0.43201 -0.42137 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85918 0.97368 0.86005 1.27671 1.06832 1.02754 0.41882 0.26412 0.38517 1.13236 0.85938 0.95530 0.88582 1.04285 1.13942 1.26499 0.26411 0.34886 0.50752 1.13255 0.85915 0.97855 0.85373 1.22687 1.12740 1.01790 0.39667 0.26811 0.37477 1.15976 0.83024 0.88471 0.78316 1.02298 1.07433 0.82162 0.06469 0.12896 0.27626 1.15912 0.83115 0.82433 0.70761 0.94742 1.01146 1.16540 0.10764 0.16978 0.46294 1.15985 0.83017 0.89484 0.78238 1.03424 1.06072 0.79926 0.02392 0.14795 0.27179 1.17436 0.81394 0.76794 0.36952 0.86020 0.93882 0.78762 0.06012 -0.06269 0.20826 1.17438 0.81392 0.76900 0.37637 0.93892 0.86190 0.78035 -0.07767 0.08223 0.21477 1.17439 0.81394 0.77107 0.42638 0.92306 0.87984 0.77091 -0.02168 -0.03014 0.21882 1.17439 0.81402 0.75674 0.55686 0.93749 0.92178 0.75200 0.05417 0.14601 0.22335 1.17450 0.81399 0.79001 0.23944 0.90351 0.84804 0.75235 0.10106 0.03911 0.16884 1.17440 0.81402 0.75726 0.55670 0.91711 0.94357 0.74919 0.10487 0.07325 0.21923 1.17441 0.81407 0.77182 0.52292 0.87470 0.97383 0.73681 0.12798 0.19094 0.19735 1.17421 0.81428 0.73465 0.63512 0.79403 0.90280 0.98053 0.04082 0.09196 0.22051 1.17443 0.81414 0.75863 0.53381 0.91889 0.93502 0.74466 -0.01888 0.11368 0.23810 1.17443 0.81414 0.75852 0.53827 0.94522 0.90969 0.74243 0.13487 -0.03761 0.23475 1.17467 0.81399 0.80995 0.23341 0.79575 0.91617 0.71385 0.08172 0.11719 0.17272 0.51108 0.22294 0.51041 0.22395 0.50872 0.20464 0.47111 0.15143 0.50181 0.21674 0.50178 0.21675 0.51444 0.24647 0.51444 0.24652 0.47082 0.13836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.266121 -0.400603 -0.235707 -0.046715 -0.386835 -0.005127 0.081918 0.065818 0.073405 -0.336799 0.169165 -0.309594 -0.384832 -0.388930 -0.212485 -0.214716 0.170590 0.265975 0.265637 0.286644 0.377457 0.281445 0.281461 0.239090 0.239045 0.390816 0.00000 -1.81263133e-01 -1.51252756e+00 -2.23923935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4607 -3.8445 -0.5692 3.9136 -69.8039 -103.7157 -98.7661 -3.1585 0.5310 -1.2876 20.9580 -12.9538 -8.0042 -3.1585 0.5310 -1.2876 27.9284 -26.6607 -27.4236 -8.3654 -91.6667 -21.1146 15.8256 5.3236 -17.2740 -7.5842 -4658.2587 -1343.3207 -140.6414 -212.2452 -86.2720 116.7854 -86.3594 -88.0770 -84.6137 -1035.2050 -1021.0406 -251.1304 -22.6612 -21.9784 31.3195 0 -813.510194 4.438E-9 1.823E-5 15.5817316,-9.6308183,-5.9509133,-2.3482469,0.3947942,-0.9573029 C01 [X(C11H9N3O3)] -0.1812631 -1.5125276 -0.2239239 @ -0.000008834 -0.000027440 0.000006283 0.000062926 0.000003526 0.000002349 0.000032645 0.000039443 0.000007333 -0.000007149 0.000005534 0.000002081 0.000035175 -0.000006525 -0.000012320 0.000000207 -0.000003480 -0.000001573 -0.000001065 -0.000004338 -0.000002391 -0.000001493 0.000001905 -0.000003144 -0.000005934 0.000010145 0.000002600 0.000007561 0.000013949 -0.000002534 0.000001045 0.000031596 0.000001039 0.000011659 0.000009519 -0.000000095 0.000015415 -0.000009381 0.000005529 -0.000016500 -0.000002814 0.000001667 -0.000011624 0.000006930 -0.000003696 -0.000000183 -0.000005311 -0.000004827 -0.000101187 -0.000053488 -0.000012224 -0.000004688 0.000000444 -0.000002769 -0.000000438 0.000002863 -0.000003632 -0.000000577 0.000001315 -0.000000181 -0.000008266 -0.000004985 0.000012457 -0.000003652 -0.000005752 0.000009986 0.000014526 -0.000011361 0.000002229 -0.000000922 0.000004851 -0.000004377 0.000000347 0.000007413 -0.000004982 -0.000008994 -0.000004556 0.000005192 222.1359999999999 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000021738 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18535.inp" -scrdir="/scratch/" chk=000021738-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021738 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000043 0.025260 0.009131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.642062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1930572554 188 444 188 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173138 0.000000 4.997052 2.327543 0.000000 3.622197 6.164176 4.515740 0.000000 2.335217 3.658620 2.762443 2.706154 0.000000 4.246329 8.515600 7.235980 2.879877 4.857637 0.000000 4.769015 7.500621 5.707535 1.386207 4.092354 2.480343 0.000000 5.018324 8.580794 6.976119 2.465195 4.992120 1.393568 1.452439 0.000000 2.438040 6.077372 4.888602 1.350246 2.418861 2.439171 2.333390 2.737800 0.000000 6.038432 8.009809 5.951722 2.435419 4.957225 3.772513 1.429069 2.491549 3.648163 0.000000 1.273663 4.842368 4.132418 2.454412 1.372259 3.798557 3.718923 4.246829 1.509695 4.889789 0.000000 6.424915 9.919000 8.192601 3.756207 6.377992 2.435432 2.486721 1.427817 4.164955 2.860948 5.674327 0.000000 2.900564 7.361857 6.315041 2.443714 3.740712 1.345827 2.749514 2.330508 1.438757 4.177785 2.547665 3.641323 0.000000 2.840750 2.394193 2.466935 4.156309 1.454962 6.208156 5.541733 6.434262 3.793758 6.341555 2.462794 7.828153 5.003252 0.000000 7.212248 9.404148 7.319938 3.705921 6.319689 4.234062 2.443630 2.840546 4.776955 1.397157 6.134969 2.461114 4.990855 7.721653 0.000000 7.377749 10.275812 8.334583 4.222742 6.928877 3.710424 2.836536 2.445118 4.984244 2.460190 6.464640 1.397892 4.775620 8.377395 1.433697 0.000000 4.322188 1.392432 1.250125 4.799004 2.429364 7.256297 6.120560 7.236447 4.822131 6.619662 3.732154 8.554929 6.169821 1.516463 8.014884 8.885692 0.000000 6.215403 7.419368 5.234744 2.646354 4.742565 4.648161 2.172713 3.473378 3.987993 1.094396 4.980995 3.955114 4.816345 6.014543 2.184817 3.465700 6.052080 0.000000 6.863780 10.743912 9.128142 4.628846 7.134179 2.635926 3.467635 2.168358 4.797627 3.954905 6.278518 1.094216 3.972669 8.563216 3.467083 2.186589 9.403960 5.048884 0.000000 2.578681 7.538430 6.811376 3.413788 4.089558 2.100132 3.842241 3.328194 2.191647 5.270906 2.740864 4.530454 1.093590 5.144254 6.063450 5.755765 6.472376 5.886142 4.671558 0.000000 3.237935 3.912673 2.367050 2.264075 1.028731 4.873893 3.588077 4.715787 2.529366 4.216399 2.074516 6.018539 3.964049 2.161538 5.608685 6.379700 2.537333 3.853673 6.883902 4.547903 0.000000 2.852085 2.639209 3.178753 4.707727 2.127402 6.509121 6.072635 6.857838 4.188595 6.945691 2.792600 8.261720 5.258875 1.107809 8.302948 8.886468 2.153919 6.676080 8.936803 5.259269 2.907127 0.000000 2.849716 2.640491 3.177924 4.707230 2.127184 6.505734 6.071482 6.855279 4.186877 6.945399 2.791045 8.258841 5.255763 1.107843 8.301938 8.884281 2.153939 6.677022 8.933236 5.255518 2.906953 1.762614 0.000000 8.176013 9.942593 7.753238 4.594651 7.089737 5.328999 3.439242 3.935571 5.757581 2.163074 7.048335 3.443501 6.064813 8.440915 1.095207 2.189748 8.571062 2.524909 4.364626 7.143820 6.288246 9.054952 9.054431 0.000000 8.430560 11.351665 9.375196 5.317796 8.023877 4.596165 3.931615 3.440121 6.057307 3.442415 7.546311 2.163866 5.753981 9.471835 2.189422 1.095247 9.960182 4.362679 2.527701 6.684123 7.463907 9.976895 9.974493 2.507336 0.000000 6.094722 0.995319 2.421101 6.715637 4.389939 9.223788 7.998480 9.170657 6.789730 8.353454 5.657153 10.461069 8.129566 3.268557 9.730586 10.703119 1.967680 7.655838 11.338869 8.385351 4.455012 3.558621 3.559411 10.173695 11.758513 0.000000 C11H9N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:16,15,12,10,13,14,8,7,9,17,11,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:26O1OO1N2NN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s4;s6s7;s4;s7;s1s5s9;s8;s6s9;s5;s10;s12s15;s2s3s14;s10;s12;s13;s5;s14;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0156692 0.2185847 0.1800745 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= 7260 NPrTT= 38059 LenC2= 6280 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.78D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.218402920152 -812.571625155365 0.646777764787 -813.075397224470 -0.503772069105 -813.363697540417 -0.288300315947 -813.478981092465 -0.115283552048 -813.500090695723 -0.021109603258 -813.508973760484 -0.008883064761 -813.510134002777 -0.001160242292 -813.510262752575 -0.000128749798 -813.510280778096 -0.000018025521 -813.510285273465 -0.000004495369 -813.510287347993 -0.000002074528 -813.510229957180 0.000057390813 -813.510229656257 0.000000300924 -813.510230137533 -0.000000481277 -813.510230159190 -0.000000021656 -813.510230189049 -0.000000029859 -813.510230189846 -0.000000000797 -813.510230189932 -0.000000000086 -813.510230189942 -0.000000000010 -813.510230190 20 8.098323659153e+02 -4.062406303570e+03 1.357870650209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207724. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 5.36D+02 1.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 2.17D+02 2.68D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 9.89D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.10D-03 3.79D-03. 71 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 2.08D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.38D-11 6.05D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.83D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.919 27.930 170.431 0.108 -0.061 61.492 422.369 80.285 411.954 0.350 -0.212 93.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.700S 2017-04-26T03:36:15.000+02:00 -18.83450 -18.79259 -18.74386 -14.03647 -14.03611 -14.02899 -10.06399 -10.01231 -9.97187 -9.96874 -9.96845 -9.96605 -9.95767 -9.93453 -9.93427 -9.93014 -9.92857 -1.04266 -0.96433 -0.95714 -0.91871 -0.86352 -0.84972 -0.79465 -0.72499 -0.70461 -0.69843 -0.63534 -0.61200 -0.58509 -0.56496 -0.54638 -0.51751 -0.50532 -0.48437 -0.45557 -0.45333 -0.44992 -0.43201 -0.42137 -0.41756 -0.41237 -0.40769 -0.39710 -0.38790 -0.35985 -0.35496 -0.35405 -0.34049 -0.33768 -0.32371 -0.31616 -0.30001 -0.26820 -0.26157 -0.25338 -0.23847 -0.22861 -0.22691 -0.20500 -0.12412 -0.08495 -0.07250 -0.04750 -0.02439 0.01774 0.04241 0.07600 0.08668 0.09233 0.10626 0.11784 0.12105 0.12600 0.12866 0.13952 0.14377 0.15382 0.16668 0.17559 0.18472 0.19526 0.20539 0.21711 0.22336 0.23164 0.23628 0.23970 0.25288 0.26140 0.26832 0.28110 0.29207 0.29234 0.30471 0.31329 0.31834 0.32077 0.32922 0.33374 0.33674 0.34326 0.35067 0.35188 0.36271 0.36895 0.37515 0.38651 0.39825 0.40996 0.41663 0.43214 0.44177 0.45443 0.46197 0.46359 0.47571 0.48563 0.49203 0.50224 0.53062 0.53443 0.54089 0.57489 0.58480 0.59304 0.59721 0.59981 0.60542 0.63699 0.64181 0.65022 0.66114 0.69821 0.70011 0.71407 0.72016 0.75295 0.76553 0.77568 0.80468 0.80815 0.84507 0.86495 0.87137 0.87718 0.90575 0.91327 0.93919 0.96022 0.96555 0.98977 0.99926 1.02221 1.06232 1.07275 1.11311 1.11723 1.14209 1.16125 1.17935 1.26309 1.26905 1.32332 1.42361 1.45389 1.46056 1.52517 1.55956 1.65611 1.68579 22.26431 22.35564 22.37220 22.52194 22.54711 22.55223 22.57581 22.62706 22.64017 22.64661 22.74285 31.48813 31.52839 31.53999 41.43177 41.49331 41.55108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.266108 -0.400626 -0.235754 -0.046533 -0.386783 -0.005031 0.081779 0.065833 0.073269 -0.336776 0.169192 -0.309595 -0.384956 -0.389060 -0.212485 -0.214709 0.170679 0.265986 0.265626 0.286698 0.377420 0.281473 0.281489 0.239103 0.239054 0.390815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N C C C C C C C C C C C -0.266108 -0.009811 -0.235754 -0.046533 -0.009363 -0.005031 0.081779 0.065833 0.073269 -0.070790 0.169192 -0.043969 -0.098257 0.173902 0.026618 0.024345 0.170679 0.00000 -8.79115130e-02 -1.53714202e+00 -6.89148874e-04 2.29919173e+02 2.79301437e+01 1.70430677e+02 1.07505615e-01 -6.11445099e-02 6.14924969e+01 -0.0004 0.0003 0.0005 0.4076 2.3336 9.8976 25.3725 46.6021 50.5431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2259 46.5797 50.5408 69.5652 83.4167 161.3505 164.9611 182.9570 242.7717 273.4188 277.6201 338.3020 412.2228 431.9403 487.4412 491.5006 495.6456 515.8581 533.8767 576.7078 595.4567 609.2189 631.6145 634.4864 743.5678 746.3223 748.2206 781.6476 781.7440 809.2265 868.9245 890.8538 914.6513 949.4600 964.6330 977.6464 987.3097 1003.2873 1010.4597 1038.8285 1098.3742 1112.8457 1156.4102 1185.8775 1195.4168 1201.1234 1238.5894 1259.9337 1274.9820 1275.9959 1323.0460 1369.8619 1378.6108 1414.0209 1453.9566 1460.0695 1478.4275 1498.2678 1517.4233 1550.9754 1600.0905 1617.1535 1670.0954 2988.5416 3026.5469 3138.8806 3151.9010 3165.9391 3166.3111 3176.1337 3460.4990 3522.4533 5.0170 9.0756 7.5969 5.1208 6.4766 6.9559 3.2341 4.2479 8.4187 8.3817 5.4526 7.8774 4.4190 5.2755 2.9641 3.3808 2.4407 6.1961 5.5504 6.6827 6.7280 9.5487 1.4937 3.4633 1.5539 6.2162 1.8140 1.5102 7.0650 3.1438 5.6980 1.7170 4.4825 1.4543 5.3355 1.3664 2.0868 1.3330 2.1177 3.6112 2.8003 1.8431 1.2756 2.1194 1.8630 1.0884 2.0697 1.7076 3.6491 1.8451 2.6532 2.3130 2.5589 4.8739 2.1457 1.2218 3.6214 2.7902 7.1980 6.9908 10.9727 6.5237 8.3692 1.0599 1.0994 1.0862 1.0897 1.0938 1.0953 1.1005 1.0776 1.0642 0.0019 0.0116 0.0114 0.0146 0.0266 0.1067 0.0519 0.0838 0.2923 0.3692 0.2476 0.5312 0.4424 0.5799 0.4149 0.4812 0.3533 0.9715 0.9321 1.3095 1.4055 2.0880 0.3511 0.8214 0.5062 2.0400 0.5983 0.5436 2.5439 1.2130 2.5347 0.8028 2.2094 0.7724 2.9252 0.7695 1.1985 0.7906 1.2740 2.2961 1.9905 1.3448 1.0051 1.7561 1.5685 0.9251 1.8708 1.5971 3.4950 1.7700 2.7363 2.5573 2.8654 5.7416 2.6726 1.5346 4.6637 3.6903 9.7651 9.9080 16.5520 10.0519 13.7536 5.5774 5.9335 6.3054 6.3782 6.4594 6.4700 6.5410 7.6029 7.7799 0.5828 1.5873 1.1594 4.1834 0.5237 12.3981 2.3553 1.5197 0.8899 0.7556 7.9757 9.2607 13.5381 48.0925 12.8229 10.2500 9.8585 17.2892 31.1240 5.5767 7.4190 1.3141 116.3808 18.9134 64.4522 2.6852 22.8015 120.7741 12.9470 10.7581 0.9272 0.0588 30.7585 10.1735 19.9856 6.8249 1.6845 0.0000 12.2492 198.8776 142.9290 29.2112 2.7692 4.3145 2.7951 0.0013 4.5432 4.1317 7.2661 6.6266 11.8371 117.3888 43.3673 10.4501 11.3656 21.1692 54.4262 355.1432 6.9746 18.9549 230.9392 6.2237 139.5817 31.0355 5.6922 2.3662 5.5007 4.2140 6.7627 22.4813 60.1376 41.4544 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.29 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.00 -0.21 -0.02 0.19 -0.33 0.02 -0.19 -0.33 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 0.32 0.00 0.00 0.01 0.00 0.00 0.48 0.00 0.00 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