Gaussian 09 GINC-KIMIK2063 CBGUSER 000149284 EM64L-G09RevD.01 30-Jul-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 208.1325999999999 0 1 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15321.inp" -scrdir="/scratch/" chk=000149284.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 000149284 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 15 16 16 16 12 15 6 9 20 5 12 22 9 15 23 8 9 10 11 12 13 17 14 18 14 19 21 16 24 25 26 1.2275 1.2288 1.3547 1.3761 1.0126 1.3502 1.3753 1.0151 1.3066 1.3795 1.0146 1.3933 1.4869 1.3995 1.3993 1.4694 1.3972 1.0851 1.3935 1.0865 1.393 1.0863 1.086 1.5051 1.0939 1.0936 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 6 6 9 5 5 12 4 3 3 15 8 8 9 7 7 11 3 3 5 7 7 13 8 8 14 1 1 4 10 10 14 11 11 13 2 2 6 15 15 15 24 24 25 3 3 3 4 4 4 5 6 6 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 15 15 15 16 16 16 16 16 16 9 20 20 12 22 22 9 15 23 23 9 10 10 11 12 12 5 7 7 13 17 17 14 18 18 4 8 8 14 19 19 13 21 21 6 16 16 24 25 26 25 26 26 115.8638 118.1299 125.9011 125.7956 114.2593 119.9451 119.6544 117.7389 117.3498 124.8455 117.74 119.3465 122.9135 120.6493 119.1395 120.2112 118.9823 119.4882 121.5295 120.071 122.0722 117.8569 119.7329 121.377 118.8901 123.24 120.6191 116.141 120.2758 119.8406 119.8836 119.9246 120.0447 120.0307 125.9672 121.7069 112.3114 111.1008 109.4157 109.1736 108.3881 109.279 109.4619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 20 6 6 20 20 12 22 5 5 22 22 4 4 3 3 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 17 17 8 8 18 18 10 10 19 19 2 2 2 6 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 6 6 6 6 9 9 9 9 5 5 12 12 12 12 9 9 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 23 15 23 5 7 5 7 9 9 1 8 1 8 3 7 2 16 2 16 11 12 11 12 3 5 3 5 13 17 13 17 14 18 14 18 1 4 1 4 14 19 14 19 13 21 13 21 11 21 11 21 24 25 26 24 25 26 149.9974 -32.8098 -33.5112 143.6816 -1.1067 178.8429 -177.2864 2.6632 -0.0187 179.9779 179.972 -0.0113 -0.0244 179.9923 179.9742 0.0257 0.0035 178.6288 -176.9582 1.6672 179.9641 -0.0271 -0.0267 179.9821 -179.9509 -0.0027 0.0395 179.9877 0.0297 -179.9349 -179.9606 0.0748 0.0127 -179.9865 -179.9962 0.0046 -179.9501 0.0336 0.0586 -179.9577 -0.019 -179.9983 179.9471 -0.0322 -0.0016 179.9934 179.9976 -0.0074 0.0048 -179.9902 179.9841 -0.0108 -149.099 -29.4607 90.313 32.2088 151.847 -88.3792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 6786 NPrTT= 35346 LenC2= 6096 LenP2D= 20572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00672 0.01105 0.01586 0.01662 0.01803 0.01858 0.01927 0.01970 0.01993 0.02026 0.02099 0.02119 0.02135 0.02152 0.02161 0.02179 0.02183 0.03244 0.03683 0.03949 0.07023 0.07545 0.14157 0.15710 0.15948 0.16000 0.16001 0.16003 0.16008 0.16060 0.16127 0.16187 0.21639 0.21997 0.22161 0.22596 0.23033 0.24297 0.24473 0.24723 0.25025 0.25059 0.25753 0.27148 0.32530 0.32845 0.34355 0.34423 0.34457 0.35187 0.35235 0.35274 0.35376 0.36456 0.40960 0.41991 0.45096 0.45103 0.45275 0.45499 0.45985 0.46462 0.47227 0.48009 0.49099 0.49894 0.52615 0.56724 0.63539 0.88718 0.91764 RFO step: Lambda=-2.56270936D-07. 1 2 3 0.00105544 0.00000142 0.00000000 0.00000101 0.00000072 0.00000072 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 A43 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 2.40343 2.41353 2.64422 2.60900 1.93225 2.63375 2.64587 1.93138 2.54200 2.60692 1.93706 2.70252 2.76960 2.68941 2.67658 2.80752 2.65718 2.07030 2.65598 2.06867 2.68442 2.06958 2.06902 2.86400 2.08514 2.08563 2.08570 2.07758 1.97094 2.23427 2.24111 1.99244 2.04964 2.02752 2.05322 1.98767 2.24222 2.04566 2.07797 2.15956 2.09872 2.10666 2.07781 2.01521 2.10560 2.16238 2.09736 2.11172 2.07411 2.09647 2.05559 2.13112 2.11275 2.18739 1.98304 2.10294 2.08862 2.09162 2.09291 2.09833 2.09194 2.08551 2.17364 2.02404 1.97185 1.90767 1.90796 1.90045 1.89977 1.87360 3.12145 -0.00787 0.00751 -3.12181 0.00555 -3.13811 3.11482 -0.02884 0.00412 -3.14021 3.13846 -0.00391 -0.00032 3.14050 3.13881 -0.00064 0.00167 -3.14136 3.12893 -0.01410 -3.14030 0.00244 0.00134 -3.13911 3.14145 -0.00238 -0.00018 3.13916 -0.00120 3.13898 3.14044 -0.00256 -0.00045 3.14136 3.14001 -0.00136 3.14113 0.00035 0.00067 -3.14011 0.00018 3.14151 -3.14003 0.00130 -0.00058 3.14144 3.14078 -0.00039 0.00072 -3.14130 -3.14061 0.00056 -3.13993 -1.02104 1.02502 0.00318 2.12207 -2.11506 -0.00008 -0.00008 0.00012 -0.00005 0.00000 -0.00010 -0.00007 0.00000 -0.00018 -0.00002 -0.00001 -0.00007 0.00008 0.00001 -0.00002 0.00009 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00001 -0.00010 0.00007 0.00001 -0.00018 -0.00003 0.00008 -0.00008 0.00002 -0.00015 0.00002 0.00002 -0.00002 -0.00006 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 -0.00009 0.00003 -0.00008 -0.00001 -0.00010 -0.00037 0.00046 -0.00003 -0.00007 0.00011 0.00008 -0.00016 -0.00007 0.00026 0.00017 0.00009 -0.00027 -0.00004 -0.00008 0.00012 0.00012 0.00010 -0.00022 -0.00005 0.00001 0.00004 -0.00001 0.00009 -0.00008 0.00008 -0.00015 0.00008 -0.00004 0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00009 0.00011 -0.00010 0.00004 0.00010 -0.00010 -0.00009 0.00017 0.00065 -0.00110 0.00086 -0.00088 0.00036 0.00012 0.00009 -0.00015 -0.00094 -0.00007 0.00105 0.00114 0.00016 0.00024 -0.00033 -0.00008 -0.00072 -0.00089 0.00131 0.00115 -0.00030 -0.00046 -0.00030 -0.00047 0.00099 0.00072 0.00099 0.00072 0.00025 0.00046 0.00025 0.00045 0.00012 0.00005 0.00028 0.00021 -0.00027 -0.00035 -0.00043 -0.00051 -0.00001 0.00005 -0.00021 -0.00015 0.00012 0.00011 0.00020 0.00019 -0.00018 -0.00016 -0.00024 -0.00022 0.00319 0.00302 0.00331 0.00336 0.00320 0.00348 -0.00005 -0.00008 0.00019 -0.00009 0.00000 -0.00017 -0.00006 0.00001 -0.00027 -0.00001 -0.00003 -0.00009 0.00022 0.00004 -0.00003 0.00025 0.00005 -0.00002 0.00005 0.00000 0.00001 0.00001 0.00002 0.00011 0.00000 0.00004 -0.00001 -0.00010 0.00008 0.00002 0.00001 -0.00008 0.00008 0.00009 0.00002 0.00010 -0.00009 -0.00011 0.00009 0.00003 -0.00003 0.00001 0.00002 -0.00019 0.00015 0.00005 -0.00005 0.00004 0.00001 -0.00002 0.00018 -0.00016 0.00013 -0.00009 -0.00004 -0.00005 0.00007 -0.00002 0.00005 -0.00007 0.00003 -0.00010 -0.00001 0.00011 0.00014 0.00005 -0.00008 -0.00010 0.00007 -0.00009 0.00016 -0.00189 0.00026 -0.00178 0.00068 0.00086 0.00055 0.00073 -0.00044 -0.00006 0.00043 0.00061 0.00004 0.00022 0.00014 -0.00004 -0.00060 0.00016 0.00179 0.00255 -0.00001 -0.00008 -0.00006 -0.00014 0.00008 0.00028 0.00014 0.00034 0.00008 0.00011 0.00001 0.00005 0.00001 0.00001 0.00009 0.00008 -0.00012 -0.00031 -0.00019 -0.00038 -0.00004 0.00000 -0.00007 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00194 -0.00194 -0.00206 -0.00274 -0.00274 -0.00287 -0.00012 -0.00005 0.00020 -0.00018 0.00007 -0.00016 -0.00025 -0.00002 -0.00020 -0.00009 -0.00002 -0.00023 0.00024 0.00005 -0.00005 0.00019 0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00020 -0.00029 0.00048 -0.00002 -0.00016 0.00018 0.00018 -0.00015 0.00003 0.00016 0.00006 0.00018 -0.00024 -0.00006 -0.00007 0.00014 -0.00008 0.00025 -0.00017 -0.00010 0.00005 0.00005 -0.00003 0.00027 -0.00024 0.00021 -0.00024 0.00003 -0.00008 0.00012 -0.00004 0.00009 -0.00006 -0.00003 -0.00012 -0.00010 0.00022 0.00003 0.00009 0.00001 -0.00020 -0.00002 0.00009 0.00080 -0.00299 0.00113 -0.00266 0.00104 0.00098 0.00064 0.00058 -0.00138 -0.00013 0.00148 0.00174 0.00020 0.00046 -0.00019 -0.00012 -0.00133 -0.00073 0.00310 0.00370 -0.00031 -0.00054 -0.00037 -0.00060 0.00106 0.00100 0.00113 0.00106 0.00033 0.00056 0.00026 0.00050 0.00014 0.00006 0.00036 0.00029 -0.00039 -0.00066 -0.00062 -0.00089 -0.00005 0.00005 -0.00028 -0.00019 0.00015 0.00010 0.00023 0.00018 -0.00019 -0.00014 -0.00029 -0.00024 0.00125 0.00108 0.00125 0.00062 0.00045 0.00061 2.40331 2.41348 2.64442 2.60882 1.93232 2.63359 2.64563 1.93136 2.54180 2.60683 1.93705 2.70229 2.76984 2.68946 2.67653 2.80771 2.65719 2.07025 2.65599 2.06864 2.68444 2.06956 2.06902 2.86401 2.08518 2.08558 2.08568 2.07738 1.97065 2.23475 2.24109 1.99228 2.04982 2.02770 2.05307 1.98770 2.24238 2.04572 2.07815 2.15932 2.09865 2.10659 2.07795 2.01513 2.10585 2.16220 2.09726 2.11177 2.07416 2.09644 2.05586 2.13088 2.11296 2.18715 1.98307 2.10286 2.08874 2.09158 2.09300 2.09827 2.09192 2.08539 2.17354 2.02426 1.97189 1.90776 1.90797 1.90025 1.89975 1.87368 3.12226 -0.01085 0.00863 -3.12448 0.00659 -3.13713 3.11547 -0.02825 0.00274 -3.14034 3.13994 -0.00217 -0.00012 3.14096 3.13863 -0.00076 0.00034 3.14110 3.13203 -0.01040 -3.14061 0.00190 0.00097 -3.13971 -3.14067 -0.00139 0.00094 3.14022 -0.00087 3.13955 3.14071 -0.00206 -0.00032 3.14142 3.14037 -0.00107 3.14074 -0.00032 0.00005 -3.14100 0.00013 3.14155 -3.14031 0.00111 -0.00043 3.14154 3.14100 -0.00021 0.00053 -3.14144 -3.14089 0.00032 -3.13868 -1.01996 1.02626 0.00380 2.12252 -2.11444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000032 0.004294 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.599658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 15 16 16 16 12 15 6 9 20 5 12 22 9 15 23 8 9 10 11 12 13 17 14 18 14 19 21 16 24 25 26 1.2718 1.2772 1.3993 1.3806 1.0225 1.3937 1.4001 1.022 1.3452 1.3795 1.025 1.4301 1.4656 1.4232 1.4164 1.4857 1.4061 1.0956 1.4055 1.0947 1.4205 1.0952 1.0949 1.5156 1.1034 1.1037 1.1037 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A43 6 6 9 5 5 12 4 3 3 15 8 8 9 7 7 11 3 3 5 7 7 13 8 8 14 1 1 4 10 10 14 11 11 13 2 2 6 15 15 15 24 24 25 3 3 3 4 4 4 5 6 6 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 15 15 15 16 16 16 16 16 16 9 20 20 12 22 22 9 15 23 23 9 10 10 11 12 12 5 7 7 13 17 17 14 18 18 4 8 8 14 19 19 13 21 21 6 16 16 24 25 26 25 26 26 119.0368 112.9264 128.0144 128.4062 114.1582 117.4354 116.1685 117.6411 113.885 128.4695 117.2075 119.0589 123.7336 120.2477 120.7026 119.0497 115.4629 120.642 123.895 120.1698 120.9926 118.8375 120.1189 117.7767 122.1044 121.0519 125.3284 113.6197 120.4898 119.6692 119.8409 119.9149 120.2255 119.8596 119.4908 124.5404 115.9688 112.9789 109.3013 109.3179 108.8876 108.849 107.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 20 20 6 6 20 20 12 22 5 5 22 22 4 4 3 3 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 17 17 8 8 18 18 10 10 19 19 2 2 2 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 6 6 6 6 9 9 9 9 5 5 12 12 12 12 9 9 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 15 23 15 23 5 7 5 7 9 9 1 8 1 8 3 7 2 16 2 16 11 12 11 12 3 5 3 5 13 17 13 17 14 18 14 18 1 4 1 4 14 19 14 19 13 21 13 21 11 21 11 21 24 25 26 24 25 178.846 -0.4508 0.4301 -178.8666 0.3181 -179.8002 178.4662 -1.6522 0.2362 -179.9209 179.8202 -0.224 -0.0183 179.9375 179.8407 -0.0366 0.0958 180.0136 179.2744 -0.8078 -179.926 0.1399 0.0765 -179.8576 -180.0079 -0.1366 -0.0106 179.8608 -0.0685 179.8505 179.9341 -0.1468 -0.0259 179.987 179.9093 -0.0778 179.9735 0.0199 0.0386 -179.915 0.0103 179.995 -179.9104 0.0743 -0.0332 179.9913 179.9534 -0.0221 0.0413 -179.9831 -179.9434 0.0322 -179.9048 -58.5013 58.7292 0.1821 121.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.937113 0.000000 5.403615 2.739386 0.000000 2.290998 5.958469 3.553559 0.000000 3.543326 4.651225 2.311564 1.350189 0.000000 6.092771 2.324697 1.354687 3.950780 2.601373 0.000000 3.585762 5.009748 2.473645 2.753814 2.439280 3.687873 0.000000 2.345859 6.290522 3.717775 2.414754 2.821257 4.779720 1.393331 0.000000 4.027990 4.015351 1.376096 2.296950 1.306618 2.314141 1.486906 2.465947 0.000000 4.754019 5.048375 2.924805 4.153238 3.718343 4.277008 1.399471 2.410636 2.535901 0.000000 2.802856 7.380505 4.897655 3.700998 4.220525 6.064394 2.426364 1.399301 3.765988 2.792581 0.000000 1.227476 6.731988 4.177045 1.375256 2.426205 4.908206 2.468663 1.469381 2.801113 3.751903 2.487236 0.000000 4.993333 6.350375 4.321174 5.008327 4.862128 5.672007 2.422848 2.782428 3.806881 1.397193 2.412274 4.251794 0.000000 4.194525 7.402851 5.136766 4.829948 5.064176 6.434984 2.800740 2.415387 4.286586 2.419731 1.393512 3.762639 1.393001 0.000000 7.351277 1.228805 2.340486 5.218143 3.881428 1.379512 4.771670 5.952714 3.519577 5.116917 7.177604 6.165151 6.496724 7.406915 0.000000 8.223582 2.391528 3.657651 5.970728 4.693021 2.396857 6.051788 7.122138 4.671489 6.539747 8.422208 7.100749 7.931777 8.773902 1.505111 0.000000 5.723420 4.326671 2.646289 4.812672 4.100593 3.958410 2.179108 3.409024 2.802919 1.085066 3.876963 4.644402 2.132207 3.386673 4.573192 6.043931 0.000000 2.536753 8.371792 5.857314 4.083504 4.870767 6.952317 3.417370 2.172955 4.638316 3.878955 1.086507 2.725949 3.389551 2.141343 8.108507 9.290910 4.963084 0.000000 6.060254 6.693074 4.975170 6.066035 5.827003 6.324059 3.406057 3.868737 4.686983 2.154689 3.396264 5.338097 1.086310 2.151378 7.001935 8.475967 2.444802 4.282941 0.000000 6.069598 2.541196 1.012647 4.420600 3.260054 2.038180 2.743504 4.117437 2.133860 2.675820 5.106130 4.849738 4.028732 5.067498 2.567435 4.012672 2.045753 6.141289 4.487083 0.000000 4.864379 8.398355 6.201835 5.801860 6.124341 7.510656 3.886732 3.401187 5.372483 3.403428 2.153287 4.638139 2.152678 1.085992 8.457061 9.841032 4.276690 2.462193 2.477744 6.077262 0.000000 2.559051 6.524013 4.306233 1.015150 1.994954 4.442626 3.767628 3.351425 3.173939 5.166749 4.548373 2.077409 6.009900 5.756740 5.667331 6.196929 5.800349 4.769356 7.073318 5.240665 6.687049 0.000000 5.836554 3.244016 2.031614 3.601644 2.333570 1.014584 3.973871 4.862204 2.516230 4.789577 6.213092 4.723174 6.152254 6.758769 2.128811 2.591971 4.634435 7.006546 6.897786 2.861542 7.841626 3.915942 0.000000 7.762702 3.231224 3.852335 5.477795 4.308823 2.517016 6.053219 6.960557 4.591516 6.758156 8.319828 6.716975 8.147487 8.840070 2.155757 1.093852 6.425839 9.101597 8.806512 4.442423 9.922692 5.542669 2.330274 0.000000 8.994096 2.569373 4.428586 6.767976 5.515110 3.276788 6.794225 7.878558 5.464472 7.209180 9.151927 7.880964 8.578512 9.458601 2.134418 1.093633 6.659381 10.028099 9.069457 4.686586 10.510510 6.978722 3.589514 1.774058 0.000000 8.790731 2.910503 4.105790 6.542627 5.257079 2.884877 6.535193 7.641815 5.184495 6.949322 8.923951 7.660020 8.334600 9.226025 2.131057 1.093252 6.389838 9.811449 8.829228 4.353091 10.284894 6.773977 2.966681 1.783642 1.785481 0.000000 1.0294558 0.3101733 0.2415884 -14.03730 -10.00778 -10.00235 -9.99649 -9.94609 -9.93305 -9.93129 -9.92870 -9.92421 -9.92242 -9.90129 -1.00502 -0.98829 -0.95611 -0.93768 -0.82730 -0.80578 -0.75988 -0.72824 -0.71131 -0.67783 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74367 -18.73132 -14.07240 -14.07140 -14.06916 -14.03730 -10.00778 -10.00235 -9.99649 -9.94609 -9.93305 -9.93129 -9.92870 -9.92421 -9.92242 -9.90129 -1.00502 -0.98829 -0.95611 -0.93768 -0.82730 -0.80578 -0.75988 -0.72824 -0.71131 -0.67783 -0.63223 -0.61146 -0.59988 -0.56649 -0.54688 -0.53515 -0.49954 -0.48656 -0.46046 -0.43812 -0.43416 -0.42516 -0.41956 -0.41425 -0.40565 -0.37468 -0.36916 -0.36414 -0.35476 -0.35386 -0.34356 -0.33622 -0.32597 -0.30084 -0.27081 -0.25942 -0.24940 -0.22650 -0.21694 -0.20496 -0.17751 -0.08047 -0.07866 -0.02163 0.00193 0.02361 0.03484 0.05799 0.06734 0.09865 0.10774 0.11578 0.11928 0.12968 0.13187 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85927 0.96690 0.84650 1.12328 1.24347 1.04563 0.29646 0.37266 0.37381 1.13246 0.85925 0.97225 0.83424 1.29793 1.06509 1.04245 0.45192 0.24085 0.35003 1.15894 0.83129 0.81489 0.70990 0.90748 0.98894 1.25777 0.09289 0.13294 0.45907 1.15914 0.83109 0.83314 0.71864 0.93906 0.99782 1.17926 0.11811 0.20659 0.44454 1.15959 0.83047 0.87505 0.70822 1.01868 0.98211 0.95747 0.19131 0.02378 0.30868 1.15909 0.83118 0.83265 0.67457 0.92565 1.03429 1.16831 0.09031 0.17379 0.40326 1.17428 0.81377 0.75251 0.44608 0.90944 0.93555 0.79418 -0.10014 -0.14964 0.20951 1.17426 0.81379 0.75599 0.44141 0.93933 0.91655 0.79425 -0.15857 -0.01797 0.22240 1.17420 0.81411 0.76186 0.26649 0.88092 0.88052 0.84967 0.02611 0.03374 0.19568 1.17432 0.81401 0.75122 0.53749 0.94130 0.92712 0.77270 0.14529 0.03237 0.24375 1.17436 0.81399 0.75651 0.54933 0.95247 0.93851 0.73592 0.15658 0.06630 0.20644 1.17435 0.81396 0.78968 0.14053 0.85314 0.92786 0.78095 0.05397 0.15425 0.16667 1.17439 0.81409 0.75822 0.51842 0.92165 0.95415 0.74534 -0.02098 0.15719 0.22733 1.17438 0.81411 0.75821 0.51129 0.94465 0.93198 0.75022 0.11217 -0.01365 0.23388 1.17447 0.81425 0.79471 0.17798 0.88414 0.87004 0.76491 0.08368 0.07011 0.14150 1.17415 0.81430 0.72836 0.70049 0.90705 0.90995 0.94420 0.18266 0.17826 0.24454 0.52305 0.26135 0.51244 0.20250 0.51912 0.23892 0.48575 0.16489 0.51886 0.23587 0.49138 0.16469 0.48431 0.16939 0.51328 0.26517 0.50718 0.23117 0.50943 0.24199 1.1366 -1.0523 -2.3540 2.8178 -96.1454 -88.7017 -94.9806 24.4306 -6.9064 1.5669 -2.8695 4.5742 -1.7047 24.4306 -6.9064 1.5669 -14.4633 -11.4946 2.1741 -5.1246 -0.9684 -25.1808 -0.7929 6.8929 -7.9205 11.0795 -4039.1327 -1146.5180 -130.5642 369.8604 -82.2221 102.8267 6.2450 5.5456 -0.9710 -1044.9299 -740.5474 -250.6152 21.6295 -8.4985 -17.1180 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 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.158768 0.000000 5.504615 2.660499 0.000000 2.327023 6.124646 3.571644 0.000000 3.646647 4.759908 2.304883 1.393719 0.000000 6.239475 2.295433 1.399260 4.031737 2.638130 0.000000 3.721677 4.966931 2.473200 2.777358 2.481205 3.748317 0.000000 2.451552 6.336874 3.744379 2.415469 2.873842 4.866516 1.430113 0.000000 4.127180 4.040736 1.380621 2.324982 1.345168 2.395699 1.465609 2.471814 0.000000 4.907972 4.919499 2.959611 4.200485 3.785132 4.358453 1.423172 2.459220 2.547561 0.000000 2.915789 7.405695 4.937824 3.719226 4.290226 6.164044 2.468218 1.416384 3.781882 2.834921 0.000000 1.271841 6.895844 4.238308 1.400136 2.515428 5.031833 2.534187 1.485675 2.858890 3.827745 2.501384 0.000000 5.141824 6.231973 4.363972 5.049101 4.933546 5.761953 2.452348 2.824666 3.819992 1.406121 2.446365 4.310207 0.000000 4.320078 7.364016 5.187260 4.860581 5.140610 6.539398 2.842122 2.445278 4.305991 2.453985 1.405484 3.795473 1.420535 0.000000 7.602726 1.277187 2.377411 5.410887 4.017202 1.379525 4.850451 6.091190 3.638818 5.166199 7.314514 6.380040 6.557089 7.514949 0.000000 8.541305 2.474494 3.744268 6.245050 4.895443 2.455815 6.184907 7.320321 4.850982 6.634197 8.617062 7.388025 8.034310 8.930641 1.515563 0.000000 5.879211 4.103210 2.679998 4.861399 4.156044 4.023486 2.198039 3.462002 2.815134 1.095555 3.930196 4.727040 2.159502 3.437960 4.568054 6.078349 0.000000 2.565725 8.410862 5.873938 4.046624 4.897691 7.022816 3.444382 2.156305 4.627850 3.929104 1.094692 2.668449 3.453443 2.192971 8.236328 9.476425 5.024540 0.000000 6.216384 6.531890 5.031208 6.117010 5.906473 6.420259 3.443117 3.919834 4.710914 2.168202 3.436690 5.405343 1.095172 2.183018 7.044085 8.552713 2.476652 4.361662 0.000000 6.228030 2.207729 1.022504 4.473071 3.283480 2.029318 2.794823 4.201257 2.165742 2.758960 5.206089 4.957583 4.125465 5.178455 2.453661 3.959550 2.120443 6.227131 4.593185 0.000000 4.989789 8.358439 6.261535 5.840503 6.210352 7.623469 3.936970 3.439330 5.400810 3.442148 2.173351 4.673349 2.182976 1.094879 8.569514 10.000883 4.333570 2.538508 2.510600 6.197497 0.000000 2.533656 6.755606 4.340304 1.022042 2.037879 4.538166 3.798559 3.350796 3.219314 5.221723 4.560386 2.079330 6.054201 5.784405 5.899373 6.524442 5.859611 4.716208 7.128388 5.302114 6.720385 0.000000 5.815687 3.265772 2.042098 3.508409 2.182729 1.025050 3.961682 4.839783 2.499042 4.847750 6.220359 4.696660 6.215281 6.803730 2.170993 2.738744 4.712616 6.963285 6.989538 2.902752 7.898603 3.822650 0.000000 8.143230 3.377524 3.957955 5.816618 4.559535 2.560248 6.248630 7.226598 4.820148 6.917488 8.589922 7.072297 8.321772 9.072247 2.195482 1.103410 6.518845 9.360077 8.955459 4.424858 10.161900 5.935901 2.401006 0.000000 9.224235 2.798248 4.382001 6.947515 5.608479 3.185734 6.807498 7.967403 5.520136 7.177753 9.237342 8.070905 8.558282 9.499361 2.149600 1.103669 6.564005 10.111639 9.021315 4.488169 10.555135 7.225765 3.504975 1.795560 0.000000 9.238588 2.799856 4.380548 6.958896 5.617236 3.183514 6.813248 7.977074 5.525459 7.179574 9.247222 8.083228 8.561463 9.506431 2.149840 1.103706 6.560871 10.123589 9.022067 4.490953 10.562559 7.238381 3.507004 1.795157 1.778406 0.000000 0.9995876 0.3008140 0.2315699 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= 174 174 174 175 175 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 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= 6786 NPrTT= 35346 LenC2= 6069 LenP2D= 20400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.55D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.198539594561 -754.362341653223 0.836197941337 -755.066711349459 -0.704369696235 -755.467371262487 -0.400659913028 -755.515319855461 -0.047948592974 -755.535978865055 -0.020659009594 -755.540163322114 -0.004184457059 -755.540574234969 -0.000410912856 -755.540861602626 -0.000287367657 -755.540919174921 -0.000057572295 -755.540925585287 -0.000006410366 -755.540928214371 -0.000002629084 -755.540968120950 -0.000039906579 -755.540968378084 -0.000000257135 -755.540968340938 0.000000037146 -755.540968401666 -0.000000060728 -755.540968407985 -0.000000006318 -755.540968408036 -0.000000000051 -755.540968408074 -0.000000000039 -755.540968408068 0.000000000006 -755.540968408 20 7.531768142306e+02 -3.844194776593e+03 1.295227422316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47159618e-01 -4.13995746e-01 -9.26120796e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.048900354 0.046932795 0.006055790 -0.010324658 -0.052892348 0.018880270 -0.028076225 -0.000024509 -0.003965090 -0.005735140 0.006890103 0.000377223 0.041009900 0.015409594 -0.005534346 0.030633162 -0.009279978 0.003502145 0.031947131 -0.002323555 -0.002934695 0.001158896 0.009781082 0.000219887 -0.034006049 -0.033049568 0.004522820 0.001586101 -0.013265000 -0.001083003 -0.011978392 -0.000789568 0.001017487 0.010125711 -0.026657856 -0.001790708 0.009916648 -0.011912191 -0.001313263 -0.012575733 0.001549086 0.001040821 0.016119179 0.052104884 -0.015356800 0.002218497 0.006643089 0.000045336 0.006516289 -0.003302872 -0.000388223 -0.000476427 0.008132905 0.000449882 0.000271427 -0.006168080 -0.000242560 0.000161347 -0.003936206 0.001221004 -0.005507778 -0.002573278 0.000337153 -0.002810085 0.005382058 0.000776024 -0.001547198 0.007254968 -0.000234960 0.000521734 0.007928750 -0.001652481 0.003304767 -0.002183155 0.001765373 0.006447250 0.000348849 -0.005715085 0.052892348 0.016184671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.565249401813 -755.565283827059 -0.000034425246 -755.565283144178 0.000000682881 -755.565283995889 -0.000000851711 -755.565284044989 -0.000000049100 -755.565284079081 -0.000000034091 -755.565284080388 -0.000000001307 -755.565284080480 -0.000000000092 -755.565284080487 -0.000000000008 -755.565284080 9 7.521030601659e+02 -3.811215306926e+03 1.279385031767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.745761 -18.735548 -14.078711 -14.075197 -14.072594 -14.045712 -10.016217 -10.008494 -10.003852 -9.955756 -9.942722 -9.938766 -9.935871 -9.931970 -9.928312 -9.916203 -0.992084 -0.967048 -0.934425 -0.913504 -0.822279 -0.800857 -0.753827 -0.724455 -0.710671 -0.681670 -0.624706 -0.612563 -0.599807 -0.566519 -0.539704 -0.524185 -0.491150 -0.477121 -0.457718 -0.439264 -0.431832 -0.425497 -0.415548 -0.411568 -0.404889 -0.377607 -0.376747 -0.364647 -0.354438 -0.348998 -0.344981 -0.332999 -0.327321 -0.292494 -0.272614 -0.269012 -0.250061 -0.224184 -0.222624 -0.208492 -0.177448 -0.090489 -0.084971 -0.033987 -0.003835 0.013086 0.034799 0.052502 0.068273 0.087528 0.094167 0.102621 0.114173 0.115010 0.126147 0.134550 0.142023 0.149001 0.154125 0.160745 0.171164 0.180340 0.185720 0.193310 0.207388 0.222020 0.237771 0.240376 0.242499 0.251119 0.256989 0.266487 0.271638 0.280591 0.284554 0.298882 0.310734 0.312530 0.325969 0.336926 0.351382 0.353337 0.359788 0.364420 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2.664708 2.729882 2.822948 2.810218 2.830337 2.808964 2.924840 2.934776 2.528848 2.815561 2.676620 2.884327 2.819111 2.615917 2.940768 2.710470 2.858073 2.806953 3.054245 3.385037 3.598759 3.111000 3.612103 4.117944 5.067719 5.178359 57.414489 57.407679 57.408096 57.401804 57.404960 57.387353 57.404241 57.396147 57.396555 57.382551 80.094864 80.081796 80.052161 80.054891 105.847330 105.842746 7.521030601659D+02 PT2193.800S 2017-07-30T20:53:33.000+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 N N N N C C C C C C C C C C H H H H H H H H H H -0.260393 -0.246476 -0.354116 -0.427407 -0.055350 -0.293114 0.214456 0.118564 0.116696 -0.339565 -0.350421 0.144635 -0.249789 -0.217229 0.224213 -0.783952 0.215602 0.285061 0.241956 0.349362 0.245264 0.343921 0.346302 0.221549 0.261652 0.248579 0.00000 -14.04571 -10.01622 -10.00849 -10.00385 -9.95576 -9.94272 -9.93877 -9.93587 -9.93197 -9.92831 -9.91620 -0.99208 -0.96705 -0.93443 -0.91350 -0.82228 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74576 -18.73555 -14.07871 -14.07520 -14.07259 -14.04571 -10.01622 -10.00849 -10.00385 -9.95576 -9.94272 -9.93877 -9.93587 -9.93197 -9.92831 -9.91620 -0.99208 -0.96705 -0.93443 -0.91350 -0.82228 -0.80086 -0.75383 -0.72446 -0.71067 -0.68167 -0.62471 -0.61256 -0.59981 -0.56652 -0.53970 -0.52418 -0.49115 -0.47712 -0.45772 -0.43926 -0.43183 -0.42550 -0.41555 -0.41157 -0.40489 -0.37761 -0.37675 -0.36465 -0.35444 -0.34900 -0.34498 -0.33300 -0.32732 -0.29249 -0.27261 -0.26901 -0.25006 -0.22418 -0.22262 -0.20849 -0.17745 -0.09049 -0.08497 -0.03399 -0.00383 0.01309 0.03480 0.05250 0.06827 0.08753 0.09417 0.10262 0.11417 0.11501 0.12615 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85919 0.97167 0.86428 1.11106 1.20753 1.05536 0.31912 0.37366 0.39127 1.13252 0.85923 0.97106 0.86390 1.30166 1.02205 1.05306 0.47995 0.22458 0.40130 1.15902 0.83126 0.81629 0.73411 0.89170 0.98781 1.24373 0.09197 0.15019 0.46319 1.15924 0.83105 0.83389 0.73876 0.91979 0.99141 1.16508 0.12278 0.22148 0.45452 1.15979 0.83028 0.88354 0.77367 0.96488 0.95938 0.96762 0.20442 0.05705 0.32603 1.15917 0.83113 0.83704 0.69172 0.90540 0.99309 1.19721 0.08230 0.13916 0.46668 1.17431 0.81383 0.75079 0.46811 0.90049 0.92516 0.79443 -0.11739 -0.15001 0.21441 1.17433 0.81384 0.75284 0.47956 0.92640 0.90465 0.78395 -0.18161 -0.03678 0.23203 1.17425 0.81410 0.76309 0.28404 0.87464 0.87460 0.84379 -0.00334 0.00908 0.19968 1.17436 0.81404 0.75091 0.55396 0.93939 0.91348 0.76588 0.14084 0.03964 0.24454 1.17439 0.81401 0.75627 0.56576 0.94605 0.93340 0.72955 0.15352 0.06514 0.21143 1.17447 0.81400 0.78654 0.20123 0.83134 0.91167 0.76803 0.04813 0.14548 0.17819 1.17443 0.81412 0.75806 0.53441 0.91223 0.94783 0.73922 -0.02769 0.15032 0.23337 1.17442 0.81415 0.75773 0.52998 0.93591 0.92405 0.74302 0.10374 -0.00136 0.23794 1.17452 0.81427 0.79473 0.20417 0.87711 0.86157 0.74970 0.05296 0.03044 0.16642 1.17418 0.81436 0.72646 0.71166 0.89194 0.90728 0.94318 0.17285 0.17750 0.23919 0.51703 0.26140 0.50833 0.20949 0.51465 0.24705 0.47460 0.16823 0.51440 0.24493 0.48864 0.16843 0.47387 0.16608 0.50930 0.27236 0.50340 0.23982 0.50336 0.23962 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.285646 -0.309303 -0.369269 -0.438006 -0.126665 -0.302887 0.225874 0.150786 0.166070 -0.337023 -0.349518 0.140942 -0.236287 -0.219592 0.274105 -0.758596 0.221571 0.282181 0.238297 0.357166 0.240670 0.342933 0.360051 0.218338 0.256787 0.257020 0.00000 6.92106141e-01 -3.19720613e-01 -2.24066550e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7592 -0.8126 -0.0570 1.9386 -93.5385 -90.6330 -95.8297 28.0087 -0.0563 -0.5754 -0.2048 2.7008 -2.4960 28.0087 -0.0563 -0.5754 24.2627 -11.3585 14.2550 -6.4349 2.9124 3.9255 3.1925 3.8799 4.1989 -1.0001 -4060.4386 -1219.5874 -106.2719 464.7333 40.1630 163.9792 -5.2727 49.4759 -2.3193 -1114.3710 -754.9669 -260.2236 -12.7539 20.7253 -18.3772 0 -755.5652841 9.465E-9 6.531E-5 -0.1522641,2.0079528,-1.8556887,20.8237654,-0.041878,-0.4277655 C01 [X(C10H10N4O2)] 0.6921061 -0.3197206 -0.0224067 @ 0.000044540 -0.000078772 -0.000018942 -0.000009230 0.000086004 0.000020036 -0.000164144 -0.000054856 -0.000015609 0.000027425 -0.000078119 0.000024008 -0.000132385 -0.000146963 -0.000019791 0.000097608 0.000054645 0.000178647 -0.000177670 0.000011008 0.000004459 0.000034476 -0.000126143 -0.000000695 0.000151564 0.000183207 -0.000006736 0.000065378 -0.000005314 0.000002113 0.000031815 0.000073635 0.000000542 0.000028296 0.000212365 0.000007443 -0.000011958 -0.000028740 -0.000004071 0.000009140 -0.000018625 0.000001677 -0.000028829 -0.000065479 -0.000120357 0.000025371 -0.000008940 0.000035599 -0.000006748 0.000001801 0.000002256 -0.000016778 -0.000034664 -0.000001307 -0.000005633 -0.000002163 0.000000716 0.000023884 0.000006354 -0.000018046 -0.000008123 0.000001599 -0.000002480 0.000015379 -0.000002642 0.000001831 0.000000565 -0.000010408 -0.000077329 0.000010725 0.000015369 0.000009486 -0.000001338 0.000016002 -0.000000859 -0.000003331 -0.000000158 -0.000002591 208.1325999999999 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000149284 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6152.inp" -scrdir="/scratch/" chk=000149284-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149284 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000067 0.030144 0.010085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.1619511156 180 424 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.158768 0.000000 5.504615 2.660498 0.000000 2.327022 6.124646 3.571645 0.000000 3.646647 4.759908 2.304883 1.393720 0.000000 6.239475 2.295434 1.399259 4.031737 2.638129 0.000000 3.721677 4.966931 2.473200 2.777358 2.481205 3.748317 0.000000 2.451552 6.336874 3.744379 2.415469 2.873843 4.866515 1.430113 0.000000 4.127179 4.040737 1.380622 2.324982 1.345168 2.395699 1.465608 2.471814 0.000000 4.907971 4.919499 2.959610 4.200485 3.785132 4.358453 1.423172 2.459219 2.547561 0.000000 2.915788 7.405695 4.937825 3.719226 4.290226 6.164044 2.468219 1.416384 3.781882 2.834921 0.000000 1.271840 6.895844 4.238309 1.400137 2.515428 5.031833 2.534187 1.485675 2.858890 3.827744 2.501383 0.000000 5.141823 6.231974 4.363972 5.049101 4.933546 5.761952 2.452348 2.824666 3.819991 1.406121 2.446366 4.310207 0.000000 4.320078 7.364017 5.187260 4.860581 5.140611 6.539397 2.842122 2.445278 4.305991 2.453985 1.405484 3.795472 1.420535 0.000000 7.602726 1.277186 2.377410 5.410888 4.017202 1.379525 4.850451 6.091189 3.638819 5.166198 7.314514 6.380040 6.557089 7.514949 0.000000 8.541305 2.474494 3.744268 6.245051 4.895443 2.455815 6.184906 7.320321 4.850983 6.634197 8.617062 7.388025 8.034310 8.930641 1.515563 0.000000 5.879210 4.103211 2.679998 4.861399 4.156044 4.023485 2.198038 3.462001 2.815134 1.095555 3.930196 4.727039 2.159502 3.437959 4.568054 6.078349 0.000000 2.565725 8.410862 5.873938 4.046624 4.897691 7.022816 3.444382 2.156305 4.627850 3.929103 1.094691 2.668449 3.453443 2.192971 8.236327 9.476425 5.024539 0.000000 6.216383 6.531891 5.031207 6.117010 5.906473 6.420258 3.443117 3.919833 4.710913 2.168202 3.436691 5.405342 1.095172 2.183017 7.044084 8.552713 2.476652 4.361662 0.000000 6.228030 2.207729 1.022504 4.473072 3.283481 2.029318 2.794823 4.201257 2.165743 2.758961 5.206090 4.957583 4.125466 5.178456 2.453660 3.959550 2.120443 6.227131 4.593184 0.000000 4.989788 8.358439 6.261534 5.840503 6.210351 7.623468 3.936970 3.439329 5.400810 3.442148 2.173351 4.673348 2.182976 1.094878 8.569513 10.000883 4.333569 2.538507 2.510600 6.197497 0.000000 2.533656 6.755606 4.340305 1.022042 2.037879 4.538165 3.798559 3.350796 3.219313 5.221722 4.560386 2.079331 6.054201 5.784405 5.899373 6.524442 5.859611 4.716208 7.128388 5.302115 6.720384 0.000000 5.815687 3.265772 2.042098 3.508409 2.182728 1.025050 3.961682 4.839783 2.499042 4.847750 6.220359 4.696660 6.215281 6.803729 2.170993 2.738745 4.712616 6.963285 6.989538 2.902752 7.898602 3.822649 0.000000 8.143229 3.377523 3.957955 5.816618 4.559535 2.560248 6.248629 7.226598 4.820149 6.917488 8.589922 7.072297 8.321772 9.072247 2.195483 1.103411 6.518845 9.360076 8.955459 4.424858 10.161899 5.935901 2.401006 0.000000 9.224234 2.798247 4.382000 6.947515 5.608479 3.185734 6.807498 7.967402 5.520136 7.177752 9.237342 8.070905 8.558282 9.499360 2.149600 1.103669 6.564005 10.111638 9.021314 4.488168 10.555134 7.225764 3.504975 1.795560 0.000000 9.238587 2.799855 4.380548 6.958896 5.617235 3.183514 6.813247 7.977073 5.525459 7.179574 9.247222 8.083228 8.561462 9.506431 2.149840 1.103706 6.560871 10.123588 9.022066 4.490953 10.562558 7.238381 3.507004 1.795158 1.778405 0.000000 C10H10N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,10,11,15,7,8,9,12,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:26O1O1NNN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3;;s7;s3s5s7;s7;s8;s1s4s8;s10;s11s13;s2s6;s15;s10;s11;s13;s3;s14;s4;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9995877 0.3008140 0.2315699 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= 6786 NPrTT= 35346 LenC2= 6069 LenP2D= 20400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.55D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.229540956640 -754.249123494002 0.980417462639 -755.025219668771 -0.776096174769 -755.503386418101 -0.478166749330 -755.522503611196 -0.019117193095 -755.559100690015 -0.036597078819 -755.564665689154 -0.005564999139 -755.565211335398 -0.000545646244 -755.565276247257 -0.000064911859 -755.565301856805 -0.000025609548 -755.565304981408 -0.000003124604 -755.565291237746 0.000013743663 -755.565291044566 0.000000193180 -755.565291398026 -0.000000353460 -755.565291539617 -0.000000141591 -755.565291587859 -0.000000048243 -755.565291591865 -0.000000004005 -755.565291592039 -0.000000000174 -755.565291592053 -0.000000000015 -755.565291592081 -0.000000000028 -755.565291592 20 7.521030224944e+02 -3.811215249840e+03 1.279384984638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 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= 8.66D-15 1.23D-09 XBig12= 6.02D+02 1.25D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.32D+02 2.67D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.23D+00 1.14D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 7.57D-04 4.23D-03. 64 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.57D-07 4.68D-05. 16 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.20D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.82D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.492 -5.098 170.317 0.176 0.013 61.373 435.995 -53.473 403.490 0.736 0.068 91.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.200S 2017-07-30T20:59:02.000+02:00 -18.74576 -18.73555 -14.07871 -14.07520 -14.07259 -14.04571 -10.01622 -10.00850 -10.00385 -9.95576 -9.94272 -9.93877 -9.93587 -9.93197 -9.92831 -9.91620 -0.99208 -0.96705 -0.93443 -0.91350 -0.82228 -0.80086 -0.75383 -0.72446 -0.71067 -0.68167 -0.62471 -0.61256 -0.59981 -0.56652 -0.53970 -0.52419 -0.49115 -0.47712 -0.45772 -0.43926 -0.43183 -0.42550 -0.41555 -0.41157 -0.40489 -0.37761 -0.37675 -0.36465 -0.35444 -0.34900 -0.34498 -0.33300 -0.32732 -0.29249 -0.27262 -0.26901 -0.25006 -0.22418 -0.22262 -0.20849 -0.17745 -0.09049 -0.08497 -0.03399 -0.00384 0.01309 0.03480 0.05250 0.06827 0.08753 0.09416 0.10262 0.11417 0.11501 0.12615 0.13455 0.14202 0.14900 0.15412 0.16074 0.17116 0.18034 0.18572 0.19331 0.20738 0.22202 0.23777 0.24037 0.24250 0.25111 0.25699 0.26648 0.27164 0.28059 0.28455 0.29888 0.31073 0.31253 0.32597 0.33692 0.35138 0.35333 0.35979 0.36441 0.37062 0.37720 0.37804 0.40111 0.40196 0.40825 0.41520 0.41977 0.43623 0.45455 0.46453 0.47752 0.48648 0.49083 0.50841 0.53354 0.55522 0.56400 0.56486 0.57976 0.59950 0.60024 0.61205 0.62590 0.65386 0.65428 0.66519 0.68408 0.69779 0.73938 0.76605 0.77218 0.80485 0.81655 0.82025 0.83921 0.85315 0.86810 0.88590 0.91487 0.93313 0.94631 0.97253 0.99246 1.01191 1.04104 1.04566 1.06176 1.08625 1.08864 1.11298 1.13825 1.15950 1.19653 1.22979 1.24851 1.29504 1.31020 1.35898 1.44997 1.47462 1.51734 1.63596 1.71624 22.24247 22.38150 22.47550 22.55256 22.56134 22.59477 22.60491 22.66050 22.68698 22.76193 31.39606 31.43257 31.48918 31.53958 41.52723 41.56894 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.285647 -0.309297 -0.369291 -0.437978 -0.126653 -0.302884 0.225847 0.150750 0.166064 -0.337024 -0.349480 0.140947 -0.236283 -0.219595 0.274099 -0.758590 0.221576 0.282182 0.238297 0.357167 0.240671 0.342929 0.360053 0.218336 0.256786 0.257018 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 O O N N N N C C C C C C C C C C -0.285647 -0.309297 -0.012124 -0.095050 -0.126653 0.057169 0.225847 0.150750 0.166064 -0.115448 -0.067298 0.140947 0.002014 0.021076 0.274099 -0.026449 0.00000 -6.97203927e-01 3.09247273e-01 -5.04182406e-03 2.36491972e+02 -5.09776486e+00 1.70316732e+02 1.76380416e-01 1.29396778e-02 6.13730637e+01 -7.7186 -4.3893 -0.0004 0.0004 0.0005 5.6695 24.5586 66.7485 75.6185 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 24.4954 66.7358 75.6169 101.0750 111.1278 124.5432 190.7174 223.3871 227.4712 270.9585 303.2585 319.4991 394.6943 427.7844 447.3742 461.9190 464.9429 471.9101 544.4977 547.7524 611.9462 622.2472 632.8681 638.6093 650.7158 701.9069 720.0033 767.8032 779.8113 781.6837 828.6373 887.3720 950.6418 974.7258 985.5228 1010.5872 1021.0142 1043.0907 1046.9364 1081.6036 1140.0399 1179.5727 1180.8061 1223.0074 1245.5938 1264.5386 1291.8824 1335.0745 1392.6801 1393.0179 1398.0525 1441.9109 1443.2126 1448.5754 1469.0441 1489.8939 1511.1556 1566.9194 1571.0057 1596.3120 1618.0202 1630.3612 2999.1306 3097.1723 3103.8485 3133.0107 3145.7251 3159.8466 3173.2877 3505.5744 3540.9809 3553.3977 6.8092 4.0321 5.2544 3.0599 1.4274 4.1950 4.4087 6.7084 5.5659 4.9202 6.5000 4.7758 2.3508 4.0436 2.6627 1.9299 5.9847 8.3205 7.0901 1.7392 2.7782 5.6877 5.6562 1.8818 2.3589 6.7846 1.5379 6.7509 3.6392 1.5443 5.8429 1.4953 2.8831 1.3829 2.1471 1.3504 3.5531 1.5704 2.4713 3.3430 1.9365 1.4551 2.3038 2.5128 1.7378 2.0297 3.1028 1.9177 9.9941 1.6582 1.2328 2.3711 2.1098 1.0442 1.3170 2.3359 5.0725 3.5491 4.8765 7.1694 6.8647 6.3719 1.0359 1.0982 1.1008 1.0865 1.0898 1.0946 1.1002 1.0806 1.0789 1.0786 0.0024 0.0106 0.0177 0.0184 0.0104 0.0383 0.0945 0.1972 0.1697 0.2128 0.3522 0.2872 0.2158 0.4360 0.3140 0.2426 0.7622 1.0917 1.2385 0.3074 0.6130 1.2975 1.3347 0.4522 0.5885 1.9694 0.4697 2.3448 1.3039 0.5560 2.3638 0.6937 1.5351 0.7741 1.2287 0.8126 2.1823 1.0067 1.5959 2.3042 1.4829 1.1929 1.8926 2.2145 1.5885 1.9123 3.0510 2.0139 11.4208 1.8958 1.4197 2.9045 2.5891 1.2910 1.6746 3.0550 6.8248 5.1340 7.0911 10.7639 10.5886 9.9791 5.4899 6.2065 6.2482 6.2834 6.3540 6.4390 6.5277 7.8239 7.9706 8.0245 0.8324 9.1759 9.5710 2.0755 0.1513 1.2463 0.2084 0.5366 10.8195 0.2303 6.7494 13.8651 10.8256 4.0362 34.1885 53.3964 15.6395 8.0036 6.6228 73.8665 0.3153 4.3068 7.3280 2.0610 24.2482 5.7489 179.3330 26.2887 11.6364 56.0696 4.7819 0.4114 4.6102 2.3743 11.7120 0.7022 7.7619 14.9984 4.7198 0.9517 86.6359 1.0029 9.7597 48.5027 16.2055 64.0011 31.3530 142.4112 0.6839 12.1835 48.0072 442.9002 14.7551 16.0761 47.2079 265.8524 27.9994 52.7876 442.8501 33.5759 69.0542 113.3682 12.3921 7.3860 18.3824 2.8976 11.4988 6.6182 19.2268 38.6268 194.4352 55.9568 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.32 0.00 0.00 -0.30 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.31 0.00 0.00 0.27 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 -0.32 0.00 0.00 -0.05 0.14 -0.14 0.28 -0.13 0.13 0.28 0.00 0.00 0.04 -0.01 -0.01 0.28 0.00 0.01 0.10 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