Gaussian 09 GINC-KIMIK2031 CBGUSER 000015124 EM64L-G09RevD.01 19-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 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26686.inp" -scrdir="/scratch/" chk=000015124.chk nprocshared=4 mem=7GB #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 000015124 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 14 14 15 15 15 13 31 7 14 15 8 9 21 5 7 16 17 6 9 8 10 18 19 11 20 12 22 13 23 13 24 25 26 27 28 29 30 1.3635 0.9726 1.459 1.4636 1.4635 1.3768 1.369 1.0105 1.4768 1.5399 1.0982 1.0954 1.4231 1.3758 1.3966 1.4091 1.098 1.0991 1.3994 1.0813 1.3996 1.0863 1.3978 1.0852 1.3935 1.0875 1.0957 1.0962 1.0958 1.0972 1.0962 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 14 8 8 9 5 5 5 7 7 16 4 4 6 5 5 8 2 2 2 4 4 18 3 3 6 3 3 5 6 6 12 8 8 13 10 10 13 1 1 11 2 2 2 25 25 26 2 2 2 28 28 29 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 31 14 15 15 9 21 21 7 16 17 16 17 17 6 9 9 8 10 10 4 18 19 18 19 19 6 11 11 5 20 20 12 22 22 13 23 23 13 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 108.9586 110.5785 110.5942 110.321 110.1814 124.8622 124.9563 112.9625 109.5932 106.9076 109.3267 111.6253 106.1793 126.5365 125.7459 107.7176 107.0639 134.1695 118.7666 111.9063 109.4021 110.8394 108.5985 109.3172 106.6117 107.1067 130.2301 122.6632 107.9303 120.4611 131.6085 119.1977 120.9739 119.8283 117.5516 121.1677 121.2807 120.7878 118.7486 120.4636 119.3836 119.5833 121.033 110.5629 112.2075 110.6053 108.36 106.5285 108.3744 110.3286 112.5873 111.8147 107.5081 104.6846 109.5367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 31 31 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 9 9 21 21 8 8 21 21 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 3 3 6 6 6 6 22 22 8 8 23 23 10 10 24 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 4 18 19 4 18 19 25 26 27 25 26 27 28 29 30 28 29 30 6 11 6 11 5 20 5 20 6 9 6 9 6 9 2 18 19 2 18 19 2 18 19 8 10 8 10 3 20 3 20 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 179.9859 0.0305 178.0765 -61.5205 55.7619 55.573 175.976 -66.7415 58.5866 -62.5128 176.3397 -178.7505 60.1502 -60.9974 170.335 50.2295 -73.5944 47.6813 -72.4242 163.7519 0.0048 179.9982 179.9956 -0.011 0.0087 179.9759 -179.982 -0.0149 90.0477 -89.9934 -147.7884 32.1705 -33.1223 146.8367 -178.7585 60.3713 -55.5788 58.9282 -61.942 -177.892 -58.2449 -179.1151 64.9349 179.9864 -0.0317 0.0214 -179.9967 -179.9839 0.054 -0.0185 -179.9806 -0.0159 179.99 179.9989 0.0048 -179.9802 -0.0897 0.0001 179.8906 -179.9912 0.0116 0.0014 -179.9958 -0.0113 179.9647 -179.9031 0.0729 -179.9675 -0.0128 0.0297 179.9845 179.9726 0.018 -0.003 -179.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6801 LenP2D= 22735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.88D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00205 0.00308 0.00416 0.00801 0.01524 0.01750 0.01955 0.02025 0.02057 0.02068 0.02097 0.02108 0.02122 0.02136 0.02151 0.02177 0.02273 0.02545 0.03950 0.04101 0.04486 0.05465 0.05518 0.07051 0.07109 0.07409 0.07501 0.09365 0.09459 0.12778 0.12948 0.14664 0.15466 0.15823 0.15937 0.15999 0.16004 0.16005 0.16009 0.16035 0.16069 0.16241 0.16416 0.17618 0.18581 0.21312 0.22359 0.23020 0.23301 0.23851 0.24538 0.24653 0.25005 0.26323 0.28205 0.32961 0.33869 0.33883 0.33944 0.33991 0.34112 0.34148 0.34178 0.34332 0.34510 0.34865 0.35190 0.35256 0.35408 0.35805 0.36060 0.36671 0.38658 0.39548 0.40150 0.41548 0.44021 0.45404 0.45603 0.45880 0.45913 0.46716 0.49021 0.50468 0.51668 0.52852 RFO step: Lambda=-2.09259118D-09. 1 2 0.00015532 0.00000002 0.00000002 0.00000001 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 R28 R29 R30 R31 R32 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.67022 1.86847 2.80244 2.79297 2.79139 2.63935 2.66191 1.92191 2.85271 2.93293 2.08933 2.09354 2.75337 2.63293 2.72503 2.68099 2.09021 2.11995 2.66663 2.05725 2.65950 2.07010 2.65933 2.06677 2.69921 2.07512 2.08743 2.11757 2.08833 2.08763 2.11966 2.08422 1.92544 1.94858 1.97749 1.94453 1.90570 2.18908 2.18834 1.96464 1.92935 1.90900 1.87853 1.91457 1.86496 2.21559 2.21106 1.85646 1.87838 2.33761 2.06716 1.97266 1.88104 1.94849 1.88565 1.90905 1.86238 1.86777 2.26997 2.14544 1.91646 2.11123 2.25548 2.08521 2.10637 2.09159 2.03870 2.15426 2.09023 2.10282 2.09484 2.08552 2.03380 2.12236 2.12703 1.91449 1.97926 1.91477 1.88417 1.88536 1.88322 1.90963 1.97243 1.92904 1.88457 1.87855 1.88679 -3.13993 0.00143 -2.89924 -0.81681 1.22296 1.17139 -3.02936 -0.98960 0.98746 -1.12047 3.05580 -3.06536 1.10989 -0.99702 -3.12463 1.05811 -1.05899 0.94386 -1.15658 3.00951 -0.00060 3.13799 -3.13084 0.00775 0.00119 -3.13536 3.13144 -0.00512 1.25074 -1.87662 -2.93108 0.22474 -0.88226 2.27356 3.03766 0.95788 -1.06302 0.90729 -1.17248 3.08980 -1.11567 3.08774 1.06683 -3.12883 0.02191 0.00087 -3.13158 3.12848 -0.01869 -0.00126 3.13476 -0.00017 -3.13903 3.13394 -0.00492 3.13439 -0.00399 0.00270 -3.13567 -3.13579 0.00516 0.00238 -3.13985 0.00176 -3.14071 3.14016 -0.00231 -3.13952 0.00231 0.00268 -3.13867 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-0.00039 0.00026 0.00029 0.00025 0.00029 0.00024 0.00028 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 -0.00002 0.00006 0.00005 -0.00001 0.00007 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 2.67018 1.86847 2.80249 2.79303 2.79142 2.63936 2.66191 1.92192 2.85272 2.93291 2.08934 2.09354 2.75338 2.63293 2.72503 2.68099 2.09021 2.11996 2.66664 2.05725 2.65949 2.07010 2.65933 2.06678 2.69923 2.07513 2.08743 2.11756 2.08834 2.08763 2.11966 2.08421 1.92546 1.94854 1.97747 1.94444 1.90570 2.18908 2.18834 1.96463 1.92935 1.90898 1.87853 1.91460 1.86496 2.21560 2.21106 1.85646 1.87838 2.33762 2.06715 1.97267 1.88102 1.94848 1.88566 1.90906 1.86239 1.86777 2.26996 2.14545 1.91647 2.11123 2.25548 2.08521 2.10638 2.09159 2.03870 2.15424 2.09024 2.10283 2.09485 2.08551 2.03381 2.12236 2.12701 1.91447 1.97923 1.91475 1.88421 1.88537 1.88325 1.90960 1.97242 1.92902 1.88459 1.87857 1.88681 -3.14001 0.00135 -2.89954 -0.81710 1.22265 1.17128 -3.02947 -0.98971 0.98730 -1.12064 3.05564 -3.06566 1.10958 -0.99733 -3.12452 1.05822 -1.05888 0.94413 -1.15631 3.00978 -0.00066 3.13800 -3.13053 0.00813 0.00124 -3.13538 3.13112 -0.00551 1.25100 -1.87633 -2.93083 0.22503 -0.88202 2.27384 3.03762 0.95787 -1.06306 0.90726 -1.17249 3.08977 -1.11572 3.08771 1.06678 -3.12881 0.02190 0.00086 -3.13162 3.12843 -0.01866 -0.00128 3.13482 -0.00012 -3.13904 3.13400 -0.00492 3.13439 -0.00396 0.00268 -3.13567 -3.13586 0.00510 0.00239 -3.13983 0.00177 -3.14070 3.14015 -0.00232 -3.13954 0.00229 0.00266 -3.13870 3.13740 -0.00443 -0.00332 3.13803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000563 0.000155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.657260e-09 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 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 14 14 14 15 15 15 13 31 7 14 15 8 9 21 5 7 16 17 6 9 8 10 18 19 11 20 12 22 13 23 13 24 25 26 27 28 29 30 1.413 0.9888 1.483 1.478 1.4771 1.3967 1.4086 1.017 1.5096 1.552 1.1056 1.1079 1.457 1.3933 1.442 1.4187 1.1061 1.1218 1.4111 1.0887 1.4073 1.0954 1.4073 1.0937 1.4284 1.0981 1.1046 1.1206 1.1051 1.1047 1.1217 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 14 8 8 9 5 5 5 7 7 16 4 4 6 5 5 8 2 2 2 4 4 18 3 3 6 3 3 5 6 6 12 8 8 13 10 10 13 1 1 11 2 2 2 25 25 26 2 2 2 28 28 29 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 31 14 15 15 9 21 21 7 16 17 16 17 17 6 9 9 8 10 10 4 18 19 18 19 19 6 11 11 5 20 20 12 22 22 13 23 23 13 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 110.3196 111.6456 113.302 111.4135 109.1888 125.4253 125.3824 112.5655 110.5434 109.3774 107.632 109.6968 106.8544 126.9441 126.6845 106.3674 107.6232 133.9353 118.4396 113.0254 107.7756 111.6401 108.04 109.3803 106.7067 107.0153 130.0598 122.9247 109.8052 120.9647 129.2294 119.4739 120.6863 119.8395 116.8087 123.43 119.7613 120.4826 120.0257 119.4916 116.5279 121.6024 121.8697 109.6923 113.4035 109.7084 107.9552 108.023 107.9005 109.4135 113.0118 110.526 107.9777 107.6329 108.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 31 31 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 9 9 21 21 8 8 21 21 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 3 3 6 6 6 6 22 22 8 8 23 23 10 10 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 13 13 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 4 18 19 4 18 19 25 26 27 25 26 27 28 29 30 28 29 30 6 11 6 11 5 20 5 20 6 9 6 9 6 9 2 18 19 2 18 19 2 18 19 8 10 8 10 3 20 3 20 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 -179.9048 0.0818 -166.1144 -46.7995 70.0705 67.1155 -173.5697 -56.6997 56.5772 -64.1984 175.0845 -175.6322 63.5922 -57.1249 -179.0284 60.6253 -60.6756 54.0792 -66.2671 172.432 -0.0345 179.7938 -179.384 0.4443 0.0682 -179.643 179.4181 -0.2931 71.6623 -107.5223 -167.9387 12.8767 -50.5499 130.2655 174.0449 54.8826 -60.9068 51.9841 -67.1781 177.0325 -63.9234 176.9143 61.1249 -179.2685 1.2553 0.0499 -179.4262 179.2488 -1.0708 -0.072 179.6084 -0.0096 -179.8531 179.5613 -0.2821 179.587 -0.2284 0.1548 -179.6606 -179.6678 0.2958 0.1366 -179.8999 0.1009 -179.9494 179.9179 -0.1325 -179.8813 0.1321 0.1538 -179.8328 179.7597 -0.2544 -0.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.593360 0.000000 4.890830 5.857398 0.000000 6.712033 2.485222 3.651186 0.000000 5.554851 3.799904 2.219620 1.476795 0.000000 4.163918 4.731968 2.230954 2.590064 1.423090 0.000000 7.354618 1.458979 4.473183 1.539897 2.515273 3.445975 0.000000 3.642213 5.903170 1.376756 3.703299 2.267623 1.396608 4.523561 0.000000 5.887170 4.699038 1.369045 2.539189 1.375764 2.260433 3.399773 2.251724 0.000000 3.667218 5.047980 3.557586 3.288786 2.608639 1.409050 3.963672 2.414540 3.655204 0.000000 2.384021 7.107441 2.518412 4.988142 3.611952 2.453240 5.740979 1.399391 3.621694 2.830530 0.000000 2.382668 6.396147 4.121496 4.667212 3.812639 2.422471 5.291039 2.763916 4.612615 1.399595 2.429857 0.000000 1.363525 7.294683 3.723053 5.356070 4.194191 2.800432 6.038720 2.392045 4.597300 2.428432 1.397847 1.393494 0.000000 9.361084 1.463584 6.810396 3.784657 4.917074 5.739488 2.402457 6.845301 5.725897 5.971844 7.977505 7.224558 8.120663 0.000000 8.514035 1.463547 6.430792 2.863350 4.227613 4.900134 2.402655 6.228389 5.370533 4.867781 7.317540 6.178388 7.269776 2.402459 0.000000 7.547510 2.729352 3.994283 1.098174 2.115325 3.409969 2.167165 4.334542 2.716139 4.242996 5.680928 5.594810 6.188918 4.096014 3.205483 0.000000 6.568417 2.758265 4.247138 1.095359 2.078854 2.716933 2.194160 4.005438 3.325574 2.983963 5.138762 4.363463 5.257344 4.110044 2.535118 1.753898 0.000000 7.712495 2.097242 4.314540 2.157607 2.759527 3.829040 1.097959 4.638899 3.206999 4.600783 5.901301 5.855728 6.402353 2.657744 3.353907 2.494126 3.082213 0.000000 6.747874 2.116006 4.547362 2.167708 2.734728 3.224436 1.099070 4.328200 3.739169 3.469190 5.374108 4.685897 5.498638 2.634239 2.722644 3.071932 2.557476 1.761658 0.000000 6.907344 4.859124 2.131730 2.982120 2.244420 3.326863 3.703661 3.266451 1.081255 4.705889 4.588195 5.693662 5.643886 5.844149 5.706744 2.793134 3.899516 3.270089 4.258261 0.000000 5.221600 6.730505 1.010533 4.579609 3.192469 3.205779 5.349494 2.123001 2.116786 4.474679 2.868182 4.863675 4.222495 7.635025 7.383533 4.808116 5.221627 5.057100 5.449002 2.498336 0.000000 4.537294 4.503095 4.408297 3.130079 2.961034 2.177353 3.670735 3.408429 4.223976 1.086273 3.916670 2.156687 3.408331 5.415737 4.075433 4.116506 2.557357 4.509493 3.148616 5.195740 5.377220 0.000000 2.643238 8.019581 2.852873 5.872277 4.433417 3.434877 6.616503 2.169794 4.150841 3.915757 1.085240 3.417868 2.169579 8.863695 8.318846 6.476211 6.110329 6.652725 6.289519 4.982434 2.813777 5.001910 0.000000 2.629748 6.884498 5.206558 5.393481 4.731442 3.402871 5.922869 3.851366 5.640555 2.146050 3.415178 1.087468 2.158930 7.640958 6.482674 6.352214 4.934476 6.590732 5.230225 6.718022 5.948403 2.462971 4.318160 0.000000 9.641198 2.114069 6.726255 4.100577 5.066768 5.987627 2.651980 6.933310 5.639011 6.414237 8.099402 7.645140 8.394245 1.095741 3.362389 4.316358 4.667289 2.433681 2.961085 5.611848 7.453150 6.015477 8.897543 8.162342 0.000000 8.951771 2.134589 6.942834 4.127755 5.099216 5.672729 2.707680 6.793221 6.012767 5.702068 7.791342 6.841274 7.788689 1.096185 2.687159 4.679094 4.338168 3.082701 2.470274 6.291208 7.793583 5.104787 8.701935 7.152443 1.777344 0.000000 10.338562 2.114609 7.807418 4.594720 5.847985 6.702038 3.360500 7.853427 6.668581 6.874663 8.997348 8.140424 9.101008 1.095761 2.669883 4.760657 4.799925 3.641733 3.664080 6.725198 8.635770 6.225192 9.902619 8.493918 1.756276 1.777521 0.000000 9.526025 2.112215 7.511432 3.915588 5.311008 5.992620 3.354670 7.325109 6.417395 5.896894 8.402521 7.170707 8.308911 2.564643 1.097172 4.117409 3.578170 4.188716 3.662661 6.681586 8.454095 5.040224 9.409972 7.390474 3.592465 2.886688 2.361231 0.000000 7.844919 2.139202 6.378827 3.098259 4.228548 4.590094 2.621168 5.956932 5.494912 4.283784 6.897875 5.491436 6.673233 2.791966 1.096241 3.742824 2.613071 3.662013 2.485881 6.010543 7.364960 3.385294 7.938056 5.671401 3.780443 2.631149 3.205637 1.768958 0.000000 8.415685 2.128390 6.239402 2.645921 4.031662 4.742046 2.791847 6.062699 5.163926 4.758657 7.172688 6.088187 7.157250 3.354229 1.094386 2.782005 2.084640 3.745956 3.284067 5.490758 7.189061 3.996025 8.167092 6.425540 4.203833 3.745968 3.587385 1.735002 1.789363 0.000000 0.972632 8.739803 5.627367 7.004322 5.990218 4.568147 7.595174 4.306901 6.501542 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13223 0.85951 0.94594 0.88115 1.12295 1.05252 1.31163 0.35674 0.23708 0.51977 1.15938 0.83089 0.83650 0.72173 0.97799 1.07964 0.96513 0.12809 0.23203 0.10421 1.15906 0.83117 0.82821 0.69629 1.00429 0.99584 1.15358 0.12019 0.15212 0.43874 1.17417 0.81411 0.71984 0.68016 0.88766 0.93496 0.89036 0.11175 0.21265 0.14248 1.17422 0.81392 0.74564 0.33736 0.91341 0.89756 0.84026 -0.21462 -0.12955 0.19783 1.17420 0.81377 0.74845 0.44731 0.91009 0.92808 0.83800 -0.11229 -0.05411 0.20197 1.17434 0.81412 0.73700 0.60654 0.81113 0.93326 0.89515 0.05184 0.24872 0.11808 1.17425 0.81389 0.76054 0.26024 0.96012 0.82934 0.84058 -0.08767 -0.00518 0.18610 1.17427 0.81412 0.74971 0.52126 0.81364 0.97509 0.84548 0.14487 0.18583 0.25365 1.17434 0.81400 0.74850 0.55015 0.92326 0.92615 0.77669 0.15238 0.11186 0.24160 1.17420 0.81415 0.73617 0.54397 0.92187 0.91015 0.84564 0.14381 0.16190 0.26100 1.17426 0.81412 0.74159 0.52773 0.91279 0.91670 0.83500 0.10351 0.16299 0.27674 1.17437 0.81402 0.77600 0.26637 0.79601 0.94327 0.83070 -0.00301 -0.13638 0.17749 1.17426 0.81429 0.73627 0.67156 0.90790 0.93728 0.85226 0.18830 0.21701 0.13967 1.17424 0.81431 0.73482 0.68670 0.94766 0.85462 0.89864 0.23467 0.14545 0.17231 0.51553 0.25607 0.52057 0.25539 0.52046 0.24427 0.51975 0.28779 0.51832 0.20990 0.49866 0.19779 0.52060 0.24416 0.51532 0.23516 0.51872 0.26724 0.51737 0.25350 0.51820 0.29087 0.51726 0.25520 0.51689 0.26082 0.51770 0.29060 0.51908 0.23502 0.49412 0.15482 -0.1832 0.1775 -0.4216 0.4927 -95.1718 -70.1433 -93.1757 -2.4500 1.8916 3.5494 -9.0082 16.0203 -7.0121 -2.4500 1.8916 3.5494 20.9544 -27.1368 3.0160 59.5385 27.6724 -7.1850 1.8007 -4.4984 -3.4898 2.3103 -4772.7561 -804.1723 -308.3329 -9.2705 74.9760 96.7527 11.3544 -14.5809 -4.3469 -730.9381 -814.1552 -230.0019 33.0886 -22.2367 8.3603 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.643041 0.000000 4.935888 6.015859 0.000000 6.859853 2.531525 3.757217 0.000000 5.663807 3.865532 2.292468 1.509586 0.000000 4.242783 4.752873 2.282299 2.654379 1.457023 0.000000 7.269328 1.482988 4.635136 1.552041 2.546731 3.353456 0.000000 3.677445 5.995360 1.396685 3.808625 2.339779 1.442023 4.550699 0.000000 5.957491 4.849524 1.408621 2.594828 1.393284 2.282165 3.591080 2.286535 0.000000 3.761467 5.002563 3.613117 3.353896 2.646541 1.418718 3.738808 2.457797 3.686992 0.000000 2.398593 7.179518 2.545364 5.103306 3.693803 2.506541 5.726438 1.411122 3.670286 2.885353 0.000000 2.480345 6.345113 4.173465 4.741965 3.862728 2.440938 5.073263 2.798238 4.651955 1.407347 2.478545 0.000000 1.413020 7.299050 3.751906 5.450979 4.256758 2.829975 5.911885 2.400603 4.634544 2.461768 1.407258 1.428362 0.000000 9.372047 1.477975 6.947175 3.831676 4.973329 5.743932 2.449619 6.912159 5.861865 5.911031 8.018515 7.147134 8.092747 0.000000 8.879755 1.477139 6.772746 3.086411 4.492983 5.187420 2.472707 6.564884 5.660007 5.137213 7.659780 6.445636 7.578237 2.441412 0.000000 7.771562 2.699571 4.096380 1.105627 2.161631 3.532287 2.161201 4.475985 2.741792 4.396827 5.847097 5.761973 6.359235 4.000520 3.367820 0.000000 6.888891 2.824296 4.363631 1.107853 2.148478 2.912052 2.189797 4.195492 3.345386 3.259052 5.368030 4.636810 5.515670 4.238107 2.806742 1.777647 0.000000 7.424555 2.103386 4.434278 2.166916 2.735437 3.604731 1.106091 4.544485 3.423038 4.214099 5.735189 5.450734 6.090088 2.571530 3.402028 2.515404 3.086822 0.000000 6.595930 2.164438 4.787291 2.196106 2.810083 3.103782 1.121832 4.380000 4.010998 3.096755 5.358573 4.333422 5.306870 2.821467 2.744068 3.092143 2.534010 1.787558 0.000000 6.988074 5.040331 2.178847 3.006199 2.246093 3.351877 3.979796 3.311852 1.088651 4.739162 4.650455 5.739598 5.693058 6.019021 5.958693 2.734500 3.834352 3.677966 4.628257 0.000000 5.266917 6.911102 1.017034 4.687043 3.267821 3.266941 5.553794 2.152166 2.162783 4.541338 2.905277 4.930528 4.264748 7.796031 7.729010 4.898735 5.321408 5.246678 5.748612 2.559767 0.000000 4.648075 4.412015 4.472929 3.180092 2.990641 2.190671 3.364436 3.461777 4.257871 1.095449 3.980678 2.171365 3.453071 5.321312 4.314418 4.267644 2.858500 4.064351 2.602398 5.225495 5.451249 0.000000 2.600384 8.135525 2.916735 6.017599 4.548255 3.511912 6.668626 2.210863 4.242840 3.978669 1.093689 3.462596 2.168990 8.945375 8.686373 6.667222 6.343253 6.573324 6.359042 5.095187 2.892183 5.073828 0.000000 2.720707 6.823060 5.270630 5.486639 4.799077 3.438940 5.677175 3.896100 5.696473 2.175567 3.461405 1.098108 2.188696 7.550462 6.750087 6.548371 5.246491 6.145696 4.807468 6.779265 6.023821 2.501894 4.351145 0.000000 9.466068 2.122468 6.720600 4.037423 4.987681 5.834715 2.673772 6.837642 5.654857 6.193703 7.967936 7.399944 8.189218 1.104622 3.396253 4.092012 4.687870 2.314676 3.176141 5.701269 7.479748 5.776569 8.811676 7.906652 0.000000 9.047986 2.180773 7.216245 4.294212 5.285927 5.790982 2.797314 6.983401 6.284829 5.724135 7.945939 6.836580 7.852890 1.120571 2.784597 4.705377 4.610353 2.975579 2.711066 6.602237 8.095959 5.071610 8.898278 7.110359 1.799732 0.000000 10.415239 2.123032 7.924206 4.630950 5.897876 6.737224 3.404227 7.934573 6.767746 6.883177 9.068163 8.139166 9.130627 1.105098 2.670607 4.642078 4.919869 3.585992 3.828843 6.833317 8.764938 6.220044 10.003749 8.498745 1.787962 1.799491 0.000000 9.974341 2.118289 7.786192 4.058875 5.515900 6.279695 3.418790 7.643970 6.612261 6.235832 8.758811 7.531508 8.680124 2.641943 1.104726 4.141448 3.791268 4.211815 3.759269 6.802354 8.720213 5.387310 9.779385 7.793640 3.642560 3.069790 2.390530 0.000000 8.445672 2.176123 6.992051 3.543768 4.753289 5.142078 2.793349 6.564051 6.041589 4.796250 7.505609 5.984152 7.227064 2.800680 1.121677 4.100968 3.161680 3.757055 2.591984 6.508410 7.985234 3.845729 8.569729 6.128706 3.815763 2.679968 3.140962 1.800970 0.000000 8.665048 2.130927 6.449634 2.755933 4.169590 4.903927 2.747529 6.269472 5.325405 4.914151 7.387258 6.245264 7.346502 3.399180 1.102920 2.965573 2.173238 3.764681 3.104935 5.619375 7.400784 4.131957 8.405446 6.594900 4.230015 3.819080 3.649610 1.781857 1.800969 0.000000 0.988751 8.817269 5.715194 7.201956 6.145682 4.690668 7.516563 4.384054 6.616568 3.920690 3.235387 2.521517 1.986096 9.508436 8.927506 8.178473 7.125467 7.763451 6.736671 7.678610 6.138879 4.633868 3.570264 2.336881 9.691164 9.091790 10.524963 10.000616 8.382705 8.742370 0.000000 1.1667501 0.2777542 0.2399866 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6773 LenP2D= 22549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.46D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.423410730890 -650.507562148221 -0.084151417331 -650.672615939373 -0.165053791152 -650.684979048770 -0.012363109397 -650.707173722719 -0.022194673949 -650.708431960111 -0.001258237392 -650.708486280963 -0.000054320851 -650.708498936210 -0.000012655248 -650.708411925182 0.000087011028 -650.708412040830 -0.000000115647 -650.708412250699 -0.000000209869 -650.708412349460 -0.000000098761 -650.708412360346 -0.000000010886 -650.708412360816 -0.000000000470 -650.708412360872 -0.000000000057 -650.708412360892 -0.000000000019 -650.708412360907 -0.000000000015 -650.708412361 17 6.485452701522e+02 -3.429940121223e+03 1.173544153131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20737929e-02 6.98169175e-02 -1.65869592e-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 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033030887 -0.002913212 -0.007758527 -0.008749753 -0.000992175 0.004621958 0.029583492 -0.019818739 -0.009673377 -0.004938520 -0.000475032 0.003740924 -0.020415093 -0.002726703 0.003768238 -0.010896263 0.021483441 0.004426706 0.003679554 -0.009432041 0.007766209 0.024947254 -0.005272935 -0.006452263 -0.013620376 -0.007466602 0.001619172 -0.001542212 0.004001383 0.000828258 0.007987671 -0.006947575 -0.002650870 -0.025446309 0.011360788 0.007340349 -0.009202810 -0.020300782 -0.000778527 -0.008167246 -0.007267549 0.000546086 -0.013771652 -0.000099459 0.010408736 -0.006018552 -0.002611083 0.001305391 -0.003467553 0.006613041 0.002195467 -0.000983993 -0.004661299 -0.002936849 0.009026886 0.010349093 -0.007062851 -0.005081319 -0.002263889 0.001268597 0.004108304 -0.004491248 -0.001338194 -0.004914487 0.003719608 0.001573665 0.006934816 -0.001119937 -0.001665358 0.002679326 0.007530059 0.000455969 0.001650332 -0.005162466 -0.003788206 0.005041720 0.011278187 -0.008985350 -0.004958151 0.002537078 0.002701714 -0.006009056 0.001636764 -0.002341859 0.009859710 0.011144071 -0.003529637 0.004900370 -0.002211436 0.003466153 0.004753022 0.014580651 0.000928275 0.033030887 0.009363115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.724272097414 -650.724355730659 -0.000083633245 -650.724355221075 0.000000509584 -650.724287579986 0.000067641089 -650.724287673250 -0.000000093264 -650.724287763106 -0.000000089856 -650.724287827113 -0.000000064007 -650.724287839877 -0.000000012764 -650.724287839982 -0.000000000106 -650.724287840032 -0.000000000050 -650.724287840051 -0.000000000019 -650.724287840 11 6.474566947070e+02 -3.396769542597e+03 1.157673550837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783079 -14.036551 -13.983081 -9.958999 -9.935615 -9.923367 -9.910505 -9.904645 -9.904591 -9.902794 -9.899408 -9.897655 -9.895322 -9.894746 -9.891437 -0.959201 -0.890187 -0.828435 -0.759421 -0.722534 -0.673787 -0.664788 -0.642179 -0.630146 -0.586444 -0.566334 -0.544118 -0.516325 -0.502660 -0.492937 -0.453769 -0.428446 -0.419694 -0.413847 -0.407650 -0.394348 -0.384724 -0.372708 -0.369655 -0.367477 -0.348939 -0.339098 -0.332615 -0.331436 -0.321724 -0.317873 -0.306069 -0.304861 -0.290401 -0.282586 -0.265939 -0.227100 -0.191299 -0.166411 -0.153474 -0.038166 -0.002992 0.031960 0.039068 0.054722 0.077787 0.090898 0.099401 0.108933 0.114918 0.119994 0.125483 0.131829 0.137361 0.151483 0.155771 0.156576 0.162793 0.167357 0.178235 0.185398 0.191646 0.194479 0.199410 0.202012 0.209866 0.223745 0.236211 0.239066 0.246614 0.256934 0.273024 0.275330 0.283232 0.286311 0.289694 0.307464 0.323216 0.325797 0.335089 0.343753 0.348317 0.354434 0.356255 0.361256 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2.789304 2.840536 2.831452 3.094521 2.894430 2.958742 2.595996 3.013954 2.784596 2.802508 2.734396 2.746852 2.809737 2.714629 2.626960 2.789584 2.681676 2.600658 2.569657 2.608580 2.812872 2.679587 2.718666 2.721678 2.876420 2.785740 2.984585 3.312568 3.747661 3.633522 5.063636 57.408318 57.405743 57.387087 57.404022 57.408631 57.397503 57.407757 57.401516 57.390594 57.399045 57.390803 57.382951 80.072556 80.072041 105.845517 6.474566947070D+02 PT3691.200S 2017-04-19T19:07:32.000+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 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.419506 -0.035599 -0.379503 -0.568154 0.423979 0.104544 -0.390177 0.267769 -0.477913 -0.418926 -0.512861 -0.465431 0.361164 -0.638809 -0.663415 0.228400 0.224046 0.235268 0.192459 0.271779 0.303556 0.235239 0.249524 0.214044 0.229132 0.190926 0.227536 0.222292 0.191691 0.245893 0.351053 0.00000 -9.92337 -9.91050 -9.90465 -9.90459 -9.90279 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85945 0.94794 0.90051 1.09502 1.04599 1.31162 0.36916 0.25101 0.53087 1.15941 0.83092 0.83375 0.73001 0.95010 1.12430 0.93135 0.13072 0.29963 0.08523 1.15912 0.83118 0.82494 0.72404 0.98881 0.98317 1.15167 0.15098 0.15152 0.45004 1.17424 0.81414 0.72027 0.67937 0.87517 0.91920 0.88771 0.12094 0.22942 0.14216 1.17430 0.81400 0.74405 0.38123 0.89509 0.88857 0.82759 -0.19174 -0.15247 0.20201 1.17428 0.81384 0.74495 0.50029 0.88828 0.91697 0.82837 -0.11501 -0.05644 0.20973 1.17439 0.81415 0.73384 0.62630 0.79395 0.92144 0.89725 0.04331 0.22363 0.12751 1.17433 0.81396 0.75939 0.30573 0.94593 0.81483 0.83049 -0.09936 -0.01158 0.19053 1.17435 0.81416 0.75012 0.53221 0.79568 0.96548 0.83631 0.14019 0.18134 0.26592 1.17437 0.81401 0.74894 0.55754 0.91809 0.92193 0.77401 0.14200 0.09774 0.24458 1.17424 0.81416 0.73745 0.55523 0.91702 0.90513 0.83851 0.13400 0.15718 0.26025 1.17431 0.81416 0.74104 0.53659 0.89706 0.91187 0.82732 0.07840 0.16191 0.27991 1.17447 0.81406 0.77371 0.32254 0.77418 0.92899 0.81830 -0.01002 -0.11260 0.18992 1.17431 0.81432 0.73463 0.68077 0.90316 0.92965 0.83757 0.19204 0.21782 0.13115 1.17430 0.81434 0.73360 0.69042 0.94072 0.85938 0.87461 0.22469 0.15574 0.15411 0.51133 0.26436 0.51398 0.27218 0.51605 0.25733 0.51190 0.29836 0.51503 0.21560 0.49427 0.20162 0.51605 0.25223 0.51034 0.23846 0.51374 0.27586 0.51380 0.25992 0.50885 0.30508 0.51341 0.26606 0.51333 0.26624 0.50796 0.30917 0.51556 0.25092 0.48617 0.16393 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 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.443884 -0.075427 -0.415457 -0.562630 0.417364 0.094743 -0.355772 0.275741 -0.455766 -0.393196 -0.493175 -0.422596 0.326445 -0.615424 -0.621900 0.224313 0.213843 0.226619 0.189736 0.269376 0.304109 0.231723 0.251206 0.210399 0.226288 0.186066 0.220525 0.220423 0.182871 0.233527 0.349908 0.00000 -1.79400623e-01 5.58791945e-02 -1.02455902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4560 0.1420 -0.2604 0.5440 -93.2916 -70.3899 -93.8386 -2.5354 0.9074 2.1198 -7.4516 15.4502 -7.9986 -2.5354 0.9074 2.1198 9.4031 -27.3969 3.7406 62.8542 27.5610 -3.7046 -1.7232 -2.7669 -3.2373 -0.0543 -4817.4877 -835.7861 -331.9172 51.4428 80.8401 138.1146 22.7780 26.5887 27.5143 -754.2602 -842.4029 -245.8527 24.7939 -17.9288 26.2270 0 -650.7242878 5.93E-9 4.971E-6 -5.5400881,11.4868223,-5.9467342,-1.8850412,0.6746581,1.5759868 C01 [X(C12H16N2O1)] -0.1794006 0.0558792 -0.1024559 @ -0.000008699 -0.000000239 0.000006999 -0.000005586 -0.000014244 0.000007449 -0.000002464 -0.000000974 -0.000018075 -0.000006910 0.000001919 -0.000000945 0.000003544 0.000002033 0.000001924 -0.000001055 -0.000001561 0.000002189 0.000015508 -0.000003825 -0.000002061 0.000000738 0.000004085 0.000006858 0.000001790 -0.000000431 0.000004147 0.000002051 0.000001663 -0.000000225 -0.000000293 0.000001377 -0.000000766 -0.000006927 -0.000000150 0.000003994 0.000013948 0.000002134 -0.000001597 -0.000003905 0.000009951 -0.000016149 0.000000006 0.000014210 0.000001902 -0.000001361 -0.000001330 -0.000000738 0.000000298 -0.000001730 -0.000000210 -0.000000690 -0.000000063 -0.000001649 -0.000001839 -0.000000898 -0.000000342 -0.000001052 0.000000135 -0.000005512 0.000003469 -0.000000039 0.000010116 -0.000000398 0.000000309 0.000001484 0.000000315 0.000000313 0.000001528 0.000000137 0.000001373 0.000002638 0.000002873 -0.000000247 -0.000000345 -0.000000133 -0.000001087 0.000001363 -0.000001324 -0.000002333 0.000000177 -0.000001946 -0.000003954 -0.000003180 -0.000001542 -0.000004078 -0.000000490 0.000001115 -0.000003559 -0.000002578 0.000000331 0.000001237 0.000002093 188.1411999999999 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000015124 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27680.inp" -scrdir="/scratch/" chk=000015124-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 000015124 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000026 0.090542 0.030979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.9150267932 182 424 182 55 55 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 31 31 31 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.643041 0.000000 4.935888 6.015859 0.000000 6.859853 2.531525 3.757217 0.000000 5.663807 3.865532 2.292469 1.509586 0.000000 4.242783 4.752872 2.282299 2.654379 1.457023 0.000000 7.269328 1.482988 4.635136 1.552040 2.546730 3.353456 0.000000 3.677446 5.995360 1.396685 3.808625 2.339779 1.442023 4.550699 0.000000 5.957492 4.849523 1.408622 2.594827 1.393284 2.282165 3.591080 2.286536 0.000000 3.761467 5.002563 3.613117 3.353896 2.646541 1.418718 3.738808 2.457796 3.686992 0.000000 2.398593 7.179517 2.545364 5.103305 3.693803 2.506541 5.726438 1.411122 3.670286 2.885352 0.000000 2.480345 6.345113 4.173465 4.741965 3.862728 2.440938 5.073263 2.798238 4.651955 1.407347 2.478545 0.000000 1.413020 7.299050 3.751906 5.450979 4.256758 2.829975 5.911885 2.400604 4.634544 2.461768 1.407258 1.428362 0.000000 9.372047 1.477976 6.947175 3.831676 4.973329 5.743932 2.449619 6.912158 5.861864 5.911031 8.018515 7.147134 8.092747 0.000000 8.879756 1.477139 6.772747 3.086411 4.492983 5.187420 2.472707 6.564883 5.660007 5.137213 7.659779 6.445636 7.578237 2.441412 0.000000 7.771563 2.699570 4.096380 1.105628 2.161632 3.532287 2.161201 4.475985 2.741792 4.396827 5.847097 5.761974 6.359235 4.000519 3.367820 0.000000 6.888891 2.824296 4.363631 1.107852 2.148477 2.912051 2.189796 4.195492 3.345385 3.259053 5.368030 4.636810 5.515670 4.238107 2.806743 1.777647 0.000000 7.424555 2.103387 4.434278 2.166916 2.735437 3.604731 1.106092 4.544485 3.423038 4.214099 5.735188 5.450734 6.090088 2.571530 3.402028 2.515404 3.086822 0.000000 6.595930 2.164438 4.787291 2.196105 2.810083 3.103782 1.121832 4.379999 4.010998 3.096755 5.358573 4.333422 5.306870 2.821468 2.744068 3.092143 2.534010 1.787559 0.000000 6.988074 5.040330 2.178847 3.006199 2.246092 3.351877 3.979795 3.311851 1.088651 4.739162 4.650455 5.739597 5.693058 6.019021 5.958693 2.734500 3.834351 3.677966 4.628256 0.000000 5.266917 6.911102 1.017033 4.687042 3.267821 3.266941 5.553794 2.152166 2.162783 4.541337 2.905276 4.930528 4.264748 7.796031 7.729009 4.898735 5.321407 5.246677 5.748611 2.559767 0.000000 4.648075 4.412015 4.472929 3.180091 2.990640 2.190670 3.364435 3.461776 4.257870 1.095449 3.980678 2.171365 3.453071 5.321312 4.314418 4.267644 2.858500 4.064352 2.602398 5.225494 5.451249 0.000000 2.600385 8.135525 2.916735 6.017599 4.548255 3.511912 6.668626 2.210864 4.242841 3.978669 1.093690 3.462596 2.168990 8.945375 8.686373 6.667223 6.343253 6.573325 6.359043 5.095187 2.892183 5.073828 0.000000 2.720707 6.823060 5.270630 5.486639 4.799077 3.438941 5.677175 3.896100 5.696473 2.175567 3.461405 1.098109 2.188696 7.550462 6.750088 6.548372 5.246491 6.145696 4.807468 6.779265 6.023821 2.501894 4.351145 0.000000 9.466068 2.122469 6.720600 4.037424 4.987682 5.834715 2.673773 6.837642 5.654858 6.193704 7.967936 7.399945 8.189218 1.104622 3.396253 4.092012 4.687871 2.314676 3.176142 5.701269 7.479748 5.776570 8.811677 7.906652 0.000000 9.047986 2.180773 7.216245 4.294212 5.285927 5.790982 2.797315 6.983401 6.284829 5.724136 7.945939 6.836581 7.852890 1.120571 2.784596 4.705376 4.610353 2.975579 2.711067 6.602237 8.095959 5.071611 8.898279 7.110359 1.799732 0.000000 10.415239 2.123032 7.924206 4.630950 5.897876 6.737223 3.404227 7.934573 6.767746 6.883176 9.068163 8.139166 9.130627 1.105098 2.670606 4.642077 4.919869 3.585993 3.828843 6.833317 8.764937 6.220044 10.003749 8.498744 1.787962 1.799490 0.000000 9.974342 2.118290 7.786193 4.058875 5.515900 6.279695 3.418791 7.643970 6.612261 6.235832 8.758812 7.531509 8.680125 2.641943 1.104726 4.141448 3.791269 4.211816 3.759270 6.802354 8.720213 5.387310 9.779386 7.793641 3.642561 3.069791 2.390529 0.000000 8.445672 2.176123 6.992050 3.543768 4.753288 5.142078 2.793349 6.564050 6.041588 4.796250 7.505609 5.984152 7.227064 2.800681 1.121677 4.100968 3.161680 3.757055 2.591984 6.508409 7.985234 3.845729 8.569729 6.128706 3.815764 2.679969 3.140961 1.800971 0.000000 8.665048 2.130927 6.449634 2.755932 4.169590 4.903927 2.747528 6.269471 5.325405 4.914151 7.387258 6.245263 7.346502 3.399180 1.102920 2.965573 2.173238 3.764681 3.104935 5.619374 7.400783 4.131957 8.405446 6.594900 4.230016 3.819080 3.649610 1.781858 1.800968 0.000000 0.988751 8.817270 5.715194 7.201956 6.145682 4.690668 7.516563 4.384054 6.616568 3.920690 3.235388 2.521517 1.986096 9.508436 8.927507 8.178473 7.125467 7.763451 6.736671 7.678610 6.138879 4.633868 3.570265 2.336880 9.691165 9.091790 10.524963 10.000617 8.382705 8.742369 0.000000 C12H16N2O 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,10,4,7,11,9,5,13,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s3s6;s3s5;s6;s8;s10;s1s11s12;s2;s2;s4;s4;s7;s7;s9;s3;s10;s11;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1667502 0.2777542 0.2399866 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= 7503 NPrTT= 38038 LenC2= 6773 LenP2D= 22549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.46D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.463875922596 -650.536546617924 -0.072670695328 -650.686383181677 -0.149836563752 -650.699380419613 -0.012997237937 -650.722771886112 -0.023391466498 -650.724195170083 -0.001423283971 -650.724239799288 -0.000044629205 -650.724253067473 -0.000013268185 -650.724289527555 -0.000036460083 -650.724289415821 0.000000111734 -650.724289788124 -0.000000372303 -650.724289838098 -0.000000049974 -650.724289847836 -0.000000009738 -650.724289848116 -0.000000000281 -650.724289848156 -0.000000000040 -650.724289848169 -0.000000000013 -650.724289848 16 6.474567121396e+02 -3.396769694975e+03 1.157673666194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.80D+02 1.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 9.10D+01 1.65D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.36D-01 7.74D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.75D-04 1.45D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 2.13D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.09D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 6.41D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.335 -14.403 163.853 10.600 5.585 89.505 319.121 -36.914 349.801 32.801 19.472 142.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.300S 2017-04-19T19:14:45.000+02:00 -18.78308 -14.03655 -13.98308 -9.95900 -9.93561 -9.92336 -9.91050 -9.90465 -9.90459 -9.90279 -9.89940 -9.89765 -9.89532 -9.89475 -9.89144 -0.95920 -0.89018 -0.82843 -0.75942 -0.72253 -0.67379 -0.66479 -0.64218 -0.63014 -0.58644 -0.56633 -0.54412 -0.51633 -0.50266 -0.49294 -0.45377 -0.42845 -0.41970 -0.41385 -0.40765 -0.39435 -0.38472 -0.37271 -0.36965 -0.36748 -0.34894 -0.33910 -0.33261 -0.33144 -0.32172 -0.31787 -0.30607 -0.30486 -0.29040 -0.28258 -0.26594 -0.22710 -0.19130 -0.16641 -0.15347 -0.03816 -0.00299 0.03197 0.03907 0.05472 0.07779 0.09090 0.09940 0.10893 0.11492 0.12000 0.12549 0.13183 0.13736 0.15148 0.15577 0.15658 0.16279 0.16736 0.17823 0.18540 0.19165 0.19449 0.19941 0.20202 0.20987 0.22375 0.23621 0.23907 0.24661 0.25694 0.27303 0.27534 0.28326 0.28632 0.28970 0.30746 0.32322 0.32582 0.33510 0.34376 0.34833 0.35444 0.35627 0.36126 0.37092 0.37420 0.38330 0.38835 0.39754 0.41033 0.41360 0.41888 0.42322 0.42913 0.43265 0.44141 0.45790 0.48267 0.48997 0.50882 0.51179 0.53855 0.55038 0.56053 0.58082 0.58824 0.60893 0.62194 0.63372 0.67381 0.68538 0.70976 0.71182 0.73707 0.77540 0.78725 0.80247 0.83687 0.83840 0.85087 0.85442 0.89737 0.92322 0.92831 0.95358 0.95463 0.97940 0.98815 1.00420 1.01085 1.03614 1.06025 1.06708 1.07465 1.07968 1.11056 1.11340 1.13723 1.15281 1.18948 1.19888 1.25893 1.26918 1.28737 1.29252 1.33170 1.38628 1.42621 1.47358 1.51531 1.72857 22.31014 22.50649 22.53362 22.56731 22.58987 22.59983 22.61521 22.65295 22.68998 22.71600 22.74887 22.80317 31.50197 31.53534 41.52782 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 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.443889 -0.075402 -0.415452 -0.562656 0.417328 0.094777 -0.355785 0.275674 -0.455783 -0.393122 -0.493126 -0.422600 0.326457 -0.615462 -0.621871 0.224344 0.213848 0.226621 0.189759 0.269359 0.304108 0.231712 0.251185 0.210394 0.226282 0.186077 0.220543 0.220414 0.182850 0.233512 0.349903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.093986 -0.075402 -0.111343 -0.124464 0.417328 0.094777 0.060595 0.275674 -0.186424 -0.161410 -0.241941 -0.212207 0.326457 0.017441 0.014905 0.00000 -1.79863411e-01 -5.51901442e-02 1.01955627e-01 1.92335204e+02 -1.44034941e+01 1.63852889e+02 1.05996894e+01 5.58522933e+00 8.95052350e+01 -9.4343 -3.7759 -0.0008 -0.0007 0.0004 8.1069 34.6149 42.0530 56.4215 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3476 41.2166 56.3961 112.5611 130.4605 192.6949 206.2020 221.8549 239.2944 249.2775 286.8715 311.7630 329.8506 349.1086 367.1044 420.2190 431.7997 446.4201 472.0583 473.7343 506.6824 596.9726 614.0654 623.6000 688.3294 746.7471 751.4326 777.5664 785.1138 790.0178 808.0484 835.8175 845.2425 915.0782 935.5378 1009.2112 1016.4695 1033.9801 1058.0578 1067.1625 1088.6156 1091.9892 1126.7683 1131.2261 1145.9485 1160.2114 1188.0107 1220.1254 1235.6701 1260.8763 1261.2108 1292.6441 1296.2074 1311.8082 1347.3778 1366.3197 1389.3058 1411.6414 1418.4627 1441.6014 1460.5038 1463.0390 1467.0698 1474.0824 1476.0065 1479.6920 1486.7006 1511.7233 1570.1920 1593.3092 1647.5264 2834.5326 2837.6819 2859.7539 2981.1825 3017.4810 3022.5316 3028.5676 3052.8316 3076.6870 3085.8388 3111.5858 3144.1274 3164.3925 3221.4242 3589.5569 3615.9599 3.4597 2.9907 4.4574 2.0981 5.1642 2.8024 3.5067 1.7570 1.4966 1.2554 4.1945 1.1336 2.5502 4.4371 3.4288 3.0517 2.7211 2.7205 3.6987 5.4385 1.1428 4.2955 3.7462 3.1522 4.6544 2.9233 4.5637 1.4540 1.6472 1.8741 2.6889 4.2587 1.5752 1.3398 3.1481 2.3219 2.0921 1.6776 2.5529 3.0240 1.5877 1.3206 1.3294 1.4379 1.4591 1.6682 1.4282 1.7713 2.2213 2.5362 1.5930 1.2392 2.1580 1.8761 1.8600 1.3711 4.6911 2.6140 1.1461 1.1625 1.0839 1.0559 4.8148 1.0742 1.0606 1.0757 1.0618 3.6831 6.6179 6.0789 7.1848 1.0661 1.0605 1.0589 1.0624 1.0722 1.0849 1.0726 1.1001 1.1010 1.1002 1.0876 1.0959 1.0929 1.0983 1.0660 1.0808 0.0024 0.0030 0.0084 0.0157 0.0518 0.0613 0.0878 0.0510 0.0505 0.0460 0.2034 0.0649 0.1635 0.3186 0.2723 0.3175 0.2989 0.3194 0.4856 0.7191 0.1729 0.9019 0.8323 0.7222 1.2993 0.9604 1.5183 0.5180 0.5982 0.6891 1.0344 1.7529 0.6630 0.6610 1.6234 1.3934 1.2736 1.0568 1.6838 2.0291 1.1086 0.9278 0.9944 1.0841 1.1289 1.3231 1.1877 1.5536 1.9983 2.3756 1.4930 1.2200 2.1363 1.9022 1.9895 1.5080 5.3348 3.0690 1.3587 1.4234 1.3622 1.3316 6.1057 1.3752 1.3614 1.3877 1.3827 4.9592 9.6134 9.0923 11.4903 5.0466 5.0312 5.1023 5.5629 5.7518 5.8396 5.7964 6.0406 6.1404 6.1728 6.2044 6.3832 6.4478 6.7152 8.0927 8.3263 0.2738 0.5027 0.1684 1.1750 0.6759 2.5751 4.8251 1.8823 1.8441 0.4064 7.5557 138.9306 4.0656 14.3337 5.7936 1.6683 3.5738 0.7192 0.1994 3.9877 121.3688 3.4233 11.3073 2.0204 1.2119 1.6989 0.3571 1.5876 75.7484 16.4299 23.7999 8.6641 34.5176 0.5080 45.2751 11.7339 6.1087 24.7832 43.7446 1.2463 61.4349 6.0974 10.1268 157.0956 33.7790 7.3653 20.7146 8.6571 25.1234 8.9763 34.6930 2.0795 21.9340 28.8619 13.5879 10.0703 31.4123 46.8560 3.4640 2.4714 5.9148 20.6622 4.9503 3.0534 13.8762 15.3787 24.9831 16.3302 19.7391 12.2567 76.3265 67.7949 81.2332 202.2693 28.1222 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