Gaussian 09 GINC-KIMIK2065 CBGUSER 000051007 EM64L-G09RevD.01 16-May-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 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10654.inp" -scrdir="/scratch/" chk=000051007.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 000051007 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 5 7 9 13 4 6 22 23 24 6 14 15 16 17 8 10 9 18 11 12 19 12 20 21 25 26 27 1.4269 1.3609 1.361 1.4268 1.428 1.4553 1.0194 1.0198 1.0192 1.5203 1.0985 1.0967 1.0981 1.0984 1.3948 1.3948 1.3949 1.0864 1.3949 1.3949 1.0866 1.3948 1.0845 1.0861 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 4 4 6 3 3 23 1 1 1 6 6 14 3 3 3 5 5 16 1 1 8 7 7 9 2 2 8 7 7 12 9 9 12 10 10 11 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 6 22 22 23 24 24 6 14 15 14 15 15 5 16 17 16 17 17 8 10 10 9 18 18 8 11 11 12 19 19 12 20 20 11 21 21 25 26 27 26 27 27 117.0801 117.0767 108.3529 109.239 110.006 109.457 108.7705 105.8377 108.7419 111.3097 108.9492 108.1054 110.3161 109.4126 110.6704 110.7864 111.1711 108.7984 108.8693 106.4167 120.0198 119.9829 119.9973 120.0013 122.0097 117.9669 120.0243 119.976 119.9996 120.007 120.3265 119.6665 120.0003 123.8559 116.1439 119.9945 119.9366 120.0689 107.167 111.5566 111.5588 106.9631 106.9609 112.2785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 13 13 9 9 9 6 6 22 22 4 4 4 22 22 22 1 1 1 14 14 14 15 15 15 1 1 10 10 1 1 8 8 7 7 18 18 2 2 8 8 7 7 19 19 9 9 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 9 9 13 13 13 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 6 14 15 8 10 8 11 25 26 27 23 24 23 24 5 16 17 5 16 17 3 16 17 3 16 17 3 16 17 9 18 9 18 12 19 12 19 2 11 2 11 12 20 12 20 11 21 11 21 10 21 10 21 -150.9148 -31.9283 88.8109 -30.0026 149.9998 -179.898 -0.0031 179.9823 63.2153 -63.252 68.9092 -175.8919 -50.9289 64.27 -178.9747 60.2548 -57.8569 -59.618 179.6115 61.4998 179.263 -58.7924 56.7921 58.2867 -179.7687 -64.1842 -61.3125 60.6322 176.2166 -179.9931 -1.7355 0.0045 178.2621 -179.9987 -0.0136 0.0037 179.9888 179.8867 -0.0082 1.5595 -178.3354 -179.8913 0.0989 0.0037 179.9938 -0.0082 179.9973 -179.9934 0.0121 0.0045 179.999 -179.9864 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5080 LenP2D= 17055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.66D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00531 0.00880 0.00989 0.01321 0.01903 0.02136 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02167 0.02170 0.02259 0.02488 0.02862 0.04645 0.05548 0.05699 0.05815 0.08855 0.10083 0.10692 0.11060 0.11991 0.12821 0.13415 0.15437 0.15913 0.15996 0.16000 0.16003 0.16016 0.16038 0.16071 0.16346 0.21623 0.21915 0.22164 0.22551 0.23404 0.23532 0.24126 0.25091 0.28593 0.30192 0.30891 0.33839 0.33888 0.33959 0.34085 0.34193 0.34209 0.34421 0.35210 0.35277 0.35278 0.35765 0.37142 0.38846 0.41588 0.41975 0.42664 0.43204 0.44390 0.44475 0.45572 0.46212 0.46536 0.46963 0.48522 0.53703 0.55405 RFO step: Lambda=-1.22597861D-07. 1 2 3 0.00139735 0.00000151 0.00000000 0.00000362 0.00000348 0.00000348 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 A44 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 2.78118 2.65092 2.65755 2.76578 2.68350 2.79648 1.95270 1.94031 1.92712 2.89854 2.10111 2.09224 2.08141 2.10749 2.66708 2.68468 2.67960 2.06507 2.67343 2.65509 2.06626 2.67911 2.06578 2.07077 2.07885 2.09312 2.09324 2.05525 2.04886 1.99441 1.99185 1.96064 2.06274 1.98287 2.02043 1.85974 1.91200 1.93076 1.93969 1.92554 1.89625 1.89664 1.87187 1.99108 1.92396 1.90241 1.87747 2.16317 2.01403 2.10598 2.07971 2.14258 2.06089 1.99603 2.17283 2.11432 2.07788 2.07687 2.12844 2.06669 2.12282 2.09368 2.12179 2.08202 2.07938 1.83536 1.94390 1.94387 1.91453 1.91448 1.91039 3.13002 -1.05328 1.03671 0.00956 -3.13465 -3.13573 0.00627 3.13695 1.06437 -1.07372 1.46285 -2.36692 -0.82707 1.62634 2.84287 0.76321 -1.31396 -1.13533 3.06820 0.99102 3.03358 -1.20289 0.85404 0.95163 2.99834 -1.22792 -1.15292 0.89380 2.95072 3.13866 -0.00682 -0.00020 3.13752 -3.13923 0.00342 -0.00015 -3.14069 -3.14102 0.00019 0.00427 -3.13771 3.14133 -0.00076 0.00017 3.14126 0.00052 -3.14110 3.14103 -0.00059 -0.00053 3.14109 3.14156 -0.00001 0.00004 0.00006 0.00004 0.00003 0.00008 0.00000 -0.00007 0.00002 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00003 -0.00011 -0.00013 0.00020 -0.00007 0.00014 0.00014 0.00002 0.00007 0.00003 0.00004 0.00001 0.00007 0.00004 -0.00003 -0.00002 0.00003 0.00009 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00005 0.00005 0.00014 0.00001 -0.00018 -0.00001 0.00002 -0.00027 -0.00024 -0.00011 0.00001 0.00013 0.00002 -0.00004 -0.00001 -0.00010 -0.00001 -0.00008 0.00009 0.00006 -0.00009 0.00003 -0.00010 0.00006 0.00003 0.00002 -0.00014 0.00011 0.00004 0.00000 -0.00004 -0.00006 0.00008 -0.00001 -0.00001 -0.00008 0.00010 0.00006 -0.00005 -0.00001 0.00004 0.00004 0.00006 0.00001 0.00002 -0.00015 0.00128 0.00130 0.00127 -0.00094 -0.00080 -0.00011 -0.00018 0.00018 0.00013 0.00025 -0.00025 -0.00103 -0.00011 -0.00089 0.00021 0.00019 0.00015 0.00005 0.00003 0.00000 -0.00048 -0.00055 -0.00053 -0.00061 -0.00068 -0.00066 -0.00046 -0.00052 -0.00050 0.00012 0.00009 -0.00004 -0.00007 -0.00011 -0.00011 0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00004 0.00009 0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00004 0.00009 0.00014 0.00009 0.00008 0.00016 0.00002 -0.00023 -0.00004 0.00011 -0.00005 -0.00003 -0.00006 -0.00004 -0.00010 -0.00001 -0.00002 -0.00005 -0.00008 -0.00010 -0.00006 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00014 -0.00009 -0.00004 0.00013 0.00011 -0.00012 -0.00034 -0.00041 0.00004 0.00011 -0.00019 -0.00013 0.00012 0.00004 -0.00015 -0.00009 0.00007 0.00011 0.00004 0.00002 0.00021 -0.00018 -0.00003 -0.00007 0.00016 -0.00009 0.00001 -0.00009 0.00007 0.00009 -0.00010 0.00000 0.00003 0.00000 -0.00004 -0.00010 0.00005 0.00004 -0.00015 0.00001 -0.00004 -0.00003 0.00003 0.00018 0.00047 0.00040 0.00040 0.00012 0.00019 -0.00054 -0.00066 0.00071 0.00083 0.00063 0.00038 -0.00098 0.00013 -0.00124 -0.00188 -0.00189 -0.00190 -0.00162 -0.00162 -0.00164 -0.00077 -0.00089 -0.00078 -0.00085 -0.00098 -0.00086 -0.00090 -0.00103 -0.00091 0.00013 0.00003 0.00005 -0.00005 -0.00012 -0.00010 -0.00005 -0.00002 -0.00014 -0.00002 -0.00004 0.00007 0.00012 0.00006 -0.00001 -0.00007 0.00001 0.00009 -0.00001 0.00007 0.00001 -0.00006 0.00007 -0.00001 -0.00005 0.00011 -0.00002 -0.00005 0.00036 -0.00005 -0.00009 0.00010 0.00014 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00005 -0.00007 -0.00005 -0.00001 -0.00001 -0.00002 -0.00009 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00028 -0.00008 -0.00021 0.00012 0.00013 -0.00038 -0.00056 -0.00050 0.00005 0.00023 -0.00017 -0.00017 0.00012 -0.00006 -0.00016 -0.00016 0.00016 0.00017 -0.00005 0.00005 0.00012 -0.00012 0.00000 -0.00005 0.00002 0.00003 0.00005 -0.00008 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00008 0.00006 -0.00004 0.00001 0.00003 -0.00012 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00175 0.00170 0.00167 -0.00083 -0.00060 -0.00066 -0.00084 0.00089 0.00096 0.00088 0.00013 -0.00202 0.00002 -0.00213 -0.00167 -0.00170 -0.00175 -0.00157 -0.00159 -0.00164 -0.00125 -0.00144 -0.00131 -0.00146 -0.00166 -0.00152 -0.00136 -0.00155 -0.00141 0.00024 0.00011 0.00001 -0.00012 -0.00023 -0.00020 -0.00001 0.00001 -0.00018 -0.00001 -0.00006 0.00011 0.00020 0.00010 0.00001 -0.00009 0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00006 0.00008 0.00004 2.78113 2.65102 2.65754 2.76573 2.68386 2.79643 1.95261 1.94041 1.92726 2.89856 2.10110 2.09221 2.08138 2.10747 2.66711 2.68463 2.67953 2.06502 2.67342 2.65509 2.06624 2.67902 2.06576 2.07076 2.07881 2.09312 2.09324 2.05553 2.04879 1.99420 1.99197 1.96078 2.06236 1.98231 2.01993 1.85979 1.91223 1.93059 1.93952 1.92566 1.89620 1.89648 1.87170 1.99124 1.92413 1.90236 1.87752 2.16329 2.01391 2.10598 2.07966 2.14260 2.06092 1.99608 2.17274 2.11436 2.07791 2.07685 2.12842 2.06671 2.12274 2.09374 2.12175 2.08203 2.07941 1.83524 1.94394 1.94389 1.91451 1.91452 1.91042 3.13177 -1.05158 1.03838 0.00873 -3.13525 -3.13639 0.00543 3.13785 1.06533 -1.07284 1.46298 -2.36895 -0.82705 1.62421 2.84120 0.76151 -1.31571 -1.13689 3.06660 0.98938 3.03234 -1.20433 0.85273 0.95017 2.99669 -1.22944 -1.15427 0.89225 2.94931 3.13890 -0.00670 -0.00019 3.13740 -3.13945 0.00322 -0.00016 -3.14068 -3.14120 0.00018 0.00421 -3.13759 3.14154 -0.00066 0.00018 3.14117 0.00054 -3.14104 3.14102 -0.00055 -0.00054 3.14103 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000021 0.005856 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.810359e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 5 7 9 13 4 6 22 23 24 6 14 15 16 17 8 10 9 18 11 12 19 12 20 21 25 26 27 1.4717 1.4028 1.4063 1.4636 1.42 1.4798 1.0333 1.0268 1.0198 1.5338 1.1119 1.1072 1.1014 1.1152 1.4114 1.4207 1.418 1.0928 1.4147 1.405 1.0934 1.4177 1.0932 1.0958 1.1001 1.1076 1.1077 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 9 4 4 6 3 3 23 1 1 1 6 6 14 3 3 3 5 5 16 1 1 8 7 7 9 2 2 8 7 7 12 9 9 12 10 10 11 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 6 22 22 23 24 24 6 14 15 14 15 15 5 16 17 16 17 17 8 10 10 9 18 18 8 11 11 12 19 19 12 20 20 11 21 21 25 26 27 26 27 27 117.7573 117.3912 114.2712 114.1244 112.3367 118.1865 113.6104 115.762 106.5551 109.5494 110.6243 111.1361 110.3255 108.6473 108.6694 107.2501 114.0806 110.2346 108.9999 107.5712 123.9406 115.3953 120.6639 119.1587 122.7607 118.0802 114.3642 124.494 121.1419 119.0535 118.9961 121.9504 118.4125 121.6284 119.9591 121.5695 119.291 119.1395 105.1584 111.377 111.3756 109.6947 109.6917 109.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 13 13 9 9 9 6 6 22 22 4 4 4 22 22 22 1 1 1 14 14 14 15 15 15 1 1 10 10 1 1 8 8 7 7 18 18 2 2 8 8 7 7 19 19 9 9 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 9 9 13 13 13 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 6 14 15 8 10 8 11 25 26 27 23 24 23 24 5 16 17 5 16 17 3 16 17 3 16 17 3 16 17 9 18 9 18 12 19 12 19 2 11 2 11 12 20 12 20 11 21 11 21 10 21 10 179.3372 -60.3485 59.3989 0.5476 -179.602 -179.6639 0.3592 179.7342 60.9837 -61.5195 83.8153 -135.6148 -47.3875 93.1824 162.8845 43.7287 -75.2846 -65.0494 175.7948 56.7815 173.8116 -68.9205 48.9328 54.5244 171.7923 -70.3544 -66.0572 51.2107 169.064 179.8317 -0.3907 -0.0112 179.7664 -179.8644 0.196 -0.0087 -179.9483 -179.9671 0.0106 0.2449 -179.7774 179.9851 -0.0438 0.0097 179.9808 0.0299 -179.9717 179.9677 -0.0339 -0.0303 179.9712 -180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773749 0.000000 3.684026 7.097269 0.000000 4.733843 8.475953 1.427996 0.000000 1.426886 4.995076 2.447747 3.698277 0.000000 2.396133 6.480847 1.455335 2.337926 1.520332 0.000000 1.360937 3.658665 4.767806 5.911185 2.378276 3.607779 0.000000 2.386846 2.387030 5.115785 6.427844 2.783914 4.256459 1.394811 0.000000 3.658542 1.361040 6.430487 7.742981 4.153476 5.600345 2.415940 1.394858 0.000000 2.386424 4.150666 5.871310 6.870461 3.614306 4.600095 1.394835 2.415871 2.789627 0.000000 4.150692 2.386525 7.286435 8.497964 4.965783 6.285631 2.789756 2.416036 1.394945 2.415896 0.000000 3.658355 3.658348 7.046480 8.114203 4.750281 5.865822 2.416065 2.789780 2.416007 1.394898 1.394816 0.000000 6.021267 1.426763 8.470621 9.832692 6.358788 7.825852 4.793177 3.671019 2.378215 4.965071 2.708154 4.102718 0.000000 2.093274 4.538432 2.663104 3.971413 1.098453 2.134474 2.528193 2.596777 3.820296 3.727105 4.700508 4.662967 5.869821 0.000000 2.062790 4.952163 2.720068 4.033822 1.096710 2.161481 2.874789 2.936254 4.303731 4.219920 5.297768 5.263980 6.366298 1.791696 0.000000 2.625262 7.067502 2.111396 2.603008 2.143143 1.098063 3.974803 4.761298 6.130980 4.883342 6.755549 6.226298 8.416678 3.041344 2.484857 0.000000 2.610637 6.763473 2.116380 2.589694 2.144291 1.098382 3.693082 4.533497 5.773735 4.416800 6.261426 5.682573 8.024520 2.477893 3.059798 1.758954 0.000000 2.664188 2.594780 4.652136 6.042574 2.532602 4.042829 2.175386 1.086430 2.132441 3.413375 3.386302 3.875465 4.012968 2.308342 2.358142 4.580431 4.539800 0.000000 2.634656 5.237283 6.006143 6.821121 3.960719 4.631789 2.157995 3.402801 3.876246 1.086632 3.398383 2.151032 6.020584 4.227118 4.668155 4.771317 4.287362 4.319349 0.000000 5.233234 2.693571 8.325468 9.541767 6.031973 7.353348 3.872482 3.423086 2.192620 3.371113 1.084492 2.110611 2.408255 5.709311 6.341814 7.838428 7.299697 4.311591 4.254789 0.000000 4.536477 4.537819 7.936907 8.920980 5.704077 6.704470 3.399880 3.875918 3.400751 2.153505 2.154838 1.086138 4.728433 5.638124 6.272569 7.016524 6.407882 4.961549 2.474756 2.417105 0.000000 3.954101 6.791869 1.019440 2.009427 2.653658 2.042647 4.822870 5.007936 6.219875 5.920108 7.104579 6.975354 8.121409 2.429671 3.032797 2.958203 2.423600 4.528401 6.156859 8.094873 7.876274 0.000000 4.900569 8.663826 2.012286 1.019788 3.998303 2.613703 6.004490 6.614471 7.866422 6.818020 8.503665 8.038332 9.964503 4.132120 4.560601 3.021335 2.422839 6.358147 6.691296 9.521227 8.771154 2.260416 0.000000 5.600372 9.023527 2.003657 1.019221 4.441923 3.225067 6.731687 7.110026 8.404988 7.756913 9.246543 8.958886 10.385818 4.599839 4.641622 3.517343 3.543920 6.615011 7.771176 10.274712 9.799189 2.329621 1.626685 0.000000 6.811568 2.038759 8.966022 10.357739 6.986139 8.461376 5.664856 4.425327 3.273018 5.977167 3.788087 5.182349 1.094870 6.450105 6.881742 9.079307 8.738489 4.541194 7.047583 3.485734 5.823216 8.571144 10.540382 10.829251 0.000000 6.279495 2.093726 9.053147 10.404842 6.805302 8.286114 5.012561 4.032596 2.718443 5.011751 2.717100 4.030725 1.095298 6.464299 6.778569 8.764619 8.491700 4.488151 6.017668 2.227646 4.523312 8.802477 10.559058 11.014984 1.760162 0.000000 6.281732 2.093741 8.676374 9.987826 6.635331 8.026919 5.014534 4.033781 2.718729 5.013909 2.717677 4.032338 1.095283 6.035409 6.806912 8.696734 8.087536 4.500329 6.020069 2.227110 4.524893 8.244684 10.010889 10.550947 1.760125 1.819046 0.000000 1.7924362 0.2994574 0.2642775 -9.95746 -9.94713 -9.94674 -9.91572 -9.90062 -9.89233 -9.88962 -9.88857 -0.99121 -0.98818 -0.90300 -0.77973 -0.74033 -0.69452 -0.68444 -0.64444 -0.63481 -0.57189 -0.54152 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22.28372 22.51680 22.52520 22.55114 22.56531 22.63605 22.66348 22.71730 22.80535 31.41114 31.49070 41.55906 41.58950 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79039 -18.78382 -14.01182 -14.00295 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 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 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 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 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 H 1S|2S|15 H 1S|2S|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 1.13218 0.85950 0.93552 0.88771 1.02350 1.16492 1.29427 0.19023 0.31655 0.44636 1.13220 0.85948 0.93869 0.87974 1.03318 1.14353 1.29883 0.17432 0.32750 0.45772 1.15946 0.83086 0.85186 0.76365 0.83817 1.03261 1.13894 0.06524 0.27153 0.31934 1.15953 0.83084 0.86314 0.79656 0.87104 1.04596 1.09862 0.16750 0.29307 0.38137 1.17432 0.81415 0.74561 0.60734 0.85777 0.79607 0.96875 0.05475 0.09646 0.18289 1.17427 0.81415 0.73622 0.60583 0.85603 0.84829 0.95629 0.06560 0.08916 0.25518 1.17438 0.81401 0.77893 0.24212 0.78598 0.96814 0.81555 -0.02463 -0.10946 0.16133 1.17419 0.81409 0.74085 0.53623 0.90823 0.93298 0.84612 0.09434 0.19956 0.27357 1.17439 0.81392 0.77782 0.26491 0.92726 0.81231 0.82848 -0.12030 -0.01834 0.16359 1.17428 0.81413 0.74643 0.52911 0.91872 0.92577 0.81360 0.08972 0.16283 0.23699 1.17424 0.81413 0.74448 0.51645 0.93318 0.90891 0.83217 0.16775 0.03804 0.28113 1.17439 0.81409 0.75508 0.51783 0.91688 0.93357 0.76989 -0.00472 0.10163 0.22987 1.17428 0.81430 0.74874 0.67783 0.72105 0.98606 0.95993 0.06222 0.23927 0.17776 0.51931 0.29005 0.51878 0.24462 0.51360 0.22946 0.51975 0.29529 0.51518 0.21092 0.51587 0.23187 0.52029 0.22992 0.52068 0.24982 0.51989 0.24890 0.51653 0.24330 0.51003 0.21533 0.51676 0.23462 0.51644 0.25885 0.51667 0.26040 -1.6671 -1.2275 3.6074 4.1592 -63.5418 -76.4691 -77.5321 -3.7714 11.3386 -1.3501 8.9726 -3.9548 -5.0178 -3.7714 11.3386 -1.3501 -94.5875 17.4118 -4.7574 -9.3217 -43.3935 83.0059 13.9081 -3.0518 7.1458 -11.6298 -3971.4558 -703.7282 -161.6993 -105.1655 352.1996 -17.6479 1.9528 6.5998 -5.1275 -758.9499 -681.5407 -154.8744 -64.9723 2.3144 -4.2292 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857605 0.000000 3.711879 7.216548 0.000000 4.836007 8.587816 1.420047 0.000000 1.471737 5.069590 2.448624 3.729442 0.000000 2.409383 6.603411 1.479833 2.435991 1.533842 0.000000 1.402805 3.678523 4.894672 6.115850 2.461080 3.730571 0.000000 2.484075 2.373542 5.237771 6.573017 2.879270 4.384023 1.411356 0.000000 3.754454 1.406316 6.646021 7.986893 4.296574 5.794099 2.439831 1.417984 0.000000 2.386534 4.229394 6.091278 7.213390 3.736666 4.784478 1.420672 2.460775 2.826832 0.000000 4.237460 2.496515 7.581983 8.868189 5.146218 6.536750 2.837356 2.467185 1.414719 2.463669 0.000000 3.679969 3.757164 7.318908 8.504132 4.895407 6.087640 2.435376 2.822814 2.433112 1.405014 1.417723 0.000000 6.171066 1.463589 8.679471 10.049728 6.504500 8.036662 4.890086 3.716787 2.452282 5.135326 2.883946 4.299963 0.000000 2.120698 4.788914 2.674720 4.075699 1.111859 2.195175 2.754534 2.830944 4.184294 4.077541 5.160945 5.091799 6.226188 0.000000 2.130665 4.793712 2.753957 3.960710 1.107164 2.181340 2.762352 2.837430 4.190423 4.085256 5.167839 5.099215 6.228823 1.802568 0.000000 2.730878 7.055904 2.090398 2.554844 2.175883 1.101437 4.048184 4.815229 6.185852 4.958570 6.831755 6.284897 8.460172 3.102839 2.467531 0.000000 2.552001 7.048621 2.186418 2.895890 2.170311 1.115236 3.907580 4.762607 6.123819 4.754053 6.711827 6.105277 8.442591 2.594647 3.089481 1.788456 0.000000 2.796679 2.532435 4.688237 6.058716 2.595020 4.118402 2.203477 1.092791 2.159548 3.467232 3.439116 3.914917 3.993556 2.356555 2.358278 4.642460 4.662021 0.000000 2.571180 5.321588 6.192432 7.169735 4.039898 4.775318 2.172528 3.441232 3.920034 1.093417 3.462863 2.189877 6.211769 4.514377 4.521499 4.831122 4.571084 4.363770 0.000000 5.329884 2.793747 8.646817 9.944368 6.220039 7.625624 3.930415 3.464689 2.195095 3.447195 1.093161 2.180097 2.587616 6.191207 6.197777 7.914839 7.798451 4.345924 4.360327 0.000000 4.548954 4.659166 8.246024 9.375830 5.859949 6.947723 3.428101 3.918617 3.425498 2.163644 2.173404 1.095804 4.960417 6.096775 6.104085 7.079357 6.872027 5.010670 2.519906 2.497236 0.000000 4.018594 7.140392 1.033325 2.069728 2.727578 2.102372 5.086313 5.294732 6.663917 6.322027 7.658708 7.486504 8.591247 2.515079 3.170712 2.976866 2.510302 4.671994 6.497812 8.698681 8.438601 0.000000 5.328496 9.278743 2.109076 1.026770 4.345660 2.948338 6.656386 7.208739 8.624308 7.673926 9.445710 9.000472 10.737596 4.594323 4.763330 3.151732 3.037076 6.750680 7.536604 10.529414 9.826756 2.443238 0.000000 5.553587 8.959482 2.053414 1.019788 4.345427 3.229964 6.761912 7.083194 8.474555 7.921307 9.436821 9.167484 10.415667 4.678626 4.346677 3.230162 3.850756 6.467286 7.944905 10.494310 10.073450 2.631842 1.733327 0.000000 6.905112 2.047996 9.055749 10.425684 7.043031 8.571699 5.710831 4.421098 3.330122 6.114230 3.957205 5.365929 1.100078 6.683266 6.684230 9.031695 9.049230 4.454656 7.202572 3.681395 6.056854 8.912733 11.141972 10.710941 0.000000 6.439159 2.133249 9.138043 10.462804 6.893922 8.404550 5.119680 4.086662 2.774053 5.185990 2.867956 4.224297 1.107633 6.781654 6.539735 8.697722 8.841883 4.492479 6.220158 2.380284 4.752832 9.163482 11.189354 10.814923 1.805076 0.000000 6.445481 2.133279 9.120700 10.513162 6.902611 8.415806 5.126254 4.092445 2.777865 5.192005 2.870700 4.228779 1.107695 6.544308 6.791584 8.907284 8.689048 4.499586 6.226704 2.379609 4.756587 8.962986 11.124559 10.958463 1.805094 1.808652 0.000000 1.7303110 0.2854037 0.2468694 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5037 LenP2D= 16805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.15D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.215193693445 -610.286090696904 -0.070897003459 -610.414846866224 -0.128756169320 -610.417752478926 -0.002905612703 -610.424850661141 -0.007098182214 -610.425433698034 -0.000583036893 -610.425438374527 -0.000004676493 -610.425440731456 -0.000002356929 -610.425420236985 0.000020494471 -610.425420315257 -0.000000078272 -610.425420350112 -0.000000034855 -610.425420411796 -0.000000061684 -610.425420416054 -0.000000004258 -610.425420416125 -0.000000000071 -610.425420416143 -0.000000000018 -610.425420416153 -0.000000000010 -610.425420416 16 6.084799535023e+02 -2.963013262695e+03 9.752033966578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55876754e-01 -4.82934542e-01 1.41926087e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018918666 0.029102916 -0.000348396 0.011224553 -0.032756208 -0.008986562 -0.002657210 -0.006913424 -0.013063086 0.015248111 -0.002229547 0.001801570 0.014209974 -0.016134350 -0.001481275 -0.006624581 0.009560533 -0.012021452 -0.016165511 -0.009925299 0.001198303 -0.001467055 -0.019119907 -0.003689550 -0.005598971 0.017515107 0.004907362 0.003875189 0.022974784 0.001468103 -0.014346010 0.017493020 0.007162142 0.004596545 0.002494834 -0.002159140 -0.014396732 -0.014298692 0.000609029 -0.007129948 -0.004943415 0.004398730 0.002414264 -0.007353567 -0.003452179 0.005526223 -0.001809936 -0.002328398 -0.002746021 0.010356977 0.009084049 0.002445344 -0.003968727 -0.001308128 0.005338942 0.003289712 -0.000482992 -0.004988334 -0.004903418 0.000522205 -0.002640423 0.004953097 0.001757234 -0.012743068 -0.010618950 0.008846049 0.003960746 0.016861183 0.014166963 0.009121915 -0.007727339 -0.009488202 0.002359356 -0.006069945 -0.001763938 -0.004782215 0.007730474 -0.001316254 -0.002953748 0.006440089 0.005967813 0.032756208 0.010064469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.449113870096 -610.449162394999 -0.000048524903 -610.449161884048 0.000000510951 -610.449162975556 -0.000001091508 -610.449162994105 -0.000000018550 -610.449163009170 -0.000000015064 -610.449163009554 -0.000000000384 -610.449163009600 -0.000000000046 -610.449163009612 -0.000000000012 -610.449163010 9 6.075061290731e+02 -2.930447855936e+03 9.598104759863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787542 -18.783716 -14.009726 -13.996216 -9.960911 -9.958739 -9.947535 -9.946677 -9.915533 -9.903907 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0.852607 0.865879 0.898638 0.912113 0.925400 0.932488 0.943898 0.962219 0.978123 0.984255 1.025028 1.043073 1.046968 1.054275 1.083847 1.086858 1.110389 1.132294 1.156678 1.200457 1.210100 1.215977 1.276321 1.300840 1.348617 1.463762 1.499437 1.761109 1.830987 22.278908 22.511405 22.517477 22.546234 22.559519 22.630663 22.651973 22.710201 22.782772 31.401292 31.470576 41.551028 41.583056 29.116589 29.116145 22.051436 22.051501 15.956874 15.957205 15.958395 15.958462 15.957685 15.956181 15.954825 15.953490 15.954700 2.529682 2.533875 1.930810 1.582338 1.724439 1.667610 1.774210 1.748684 1.686152 1.549383 1.534855 1.639718 1.452608 1.358249 1.373503 1.355829 1.452343 1.497116 1.169909 1.156508 1.607501 1.269646 1.381953 1.286518 1.354484 1.388349 1.459192 1.311903 1.484824 2.196456 2.049201 1.515517 1.662641 1.707869 1.674966 1.740732 1.468301 1.708346 2.095213 1.894662 1.282397 1.372752 1.243402 1.265246 1.827787 1.584956 1.182671 1.244999 1.317180 1.393904 1.265235 1.737779 1.178591 1.896018 1.763642 1.814027 1.554117 1.860952 1.726991 1.063713 1.116201 1.340093 1.748286 1.657047 1.112746 1.253271 1.307570 2.312180 1.381324 1.230612 1.701074 1.497719 1.983697 1.487301 1.423122 1.771500 1.936909 2.233698 1.572305 1.893576 2.187310 2.472040 2.077002 2.160962 1.673858 2.117962 1.685050 2.111182 2.098153 2.092151 2.141325 2.019210 2.543166 2.770974 2.006979 2.127106 1.939168 2.733862 2.445622 2.238143 2.559952 2.723910 2.809338 2.920153 2.906472 2.913874 2.862963 2.928156 3.047410 2.925391 2.854649 2.953576 2.768586 2.784505 2.902472 2.497850 2.595271 2.934116 2.661697 2.656484 2.691527 2.843786 2.796781 3.116012 2.974513 3.041053 2.787861 2.853150 3.101187 3.111182 5.330536 5.434920 57.408970 57.402961 57.395666 57.405256 57.404941 57.383858 57.394656 57.398705 57.382487 80.093225 80.053114 105.842562 105.840838 6.075061290731D+02 PT1075.500S 2017-05-16T07:59:19.000+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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.250743 -0.245210 -0.271643 -0.507619 -0.298098 -0.401006 0.393646 -0.520155 0.375956 -0.411594 -0.410467 -0.208499 -0.561443 0.190645 0.236608 0.256939 0.184955 0.273899 0.252262 0.249788 0.229495 0.231212 0.240173 0.274637 0.248622 0.224718 0.222922 0.00000 -9.95874 -9.94754 -9.94668 -9.91553 -9.90391 -9.89590 -9.89540 -9.89122 -0.96296 -0.96008 -0.87472 -0.76777 -0.72563 -0.68354 -0.67341 -0.63462 -0.62590 -0.56204 -0.53173 -0.52613 -0.48492 -0.46934 -0.44734 -0.44004 -0.42930 -0.42337 -0.41804 -0.40830 -0.38767 -0.37902 -0.37656 -0.34842 -0.34103 -0.32755 -0.32197 -0.31851 -0.28846 -0.27837 -0.27557 -0.25255 -0.19778 -0.18632 -0.18209 -0.17838 -0.02673 -0.01392 0.04428 0.04854 0.06570 0.08234 0.09345 0.09977 0.11370 0.12123 0.12996 0.14322 0.14945 0.15639 0.15818 0.16724 0.17119 0.17532 0.17750 0.18634 0.19628 0.20636 0.21947 0.23329 0.23439 0.24007 0.24822 0.26676 0.27183 0.29512 0.29782 0.30409 0.30874 0.31054 0.32475 0.35846 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78754 -18.78372 -14.00973 -13.99622 -9.96091 -9.95874 -9.94754 -9.94668 -9.91553 -9.90391 -9.89590 -9.89540 -9.89122 -0.96296 -0.96008 -0.87472 -0.76777 -0.72563 -0.68354 -0.67341 -0.63462 -0.62590 -0.56204 -0.53173 -0.52613 -0.48492 -0.46934 -0.44734 -0.44004 -0.42930 -0.42337 -0.41804 -0.40830 -0.38767 -0.37902 -0.37656 -0.34842 -0.34103 -0.32755 -0.32197 -0.31851 -0.28846 -0.27837 -0.27557 -0.25255 -0.19778 -0.18632 -0.18209 -0.17838 -0.02673 -0.01392 0.04428 0.04854 0.06570 0.08234 0.09345 0.09977 0.11370 0.12123 0.12996 0.14322 0.14945 0.15639 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0.72211 0.43475 -0.09621 -1.08632 -0.96627 -0.32442 -0.08208 -0.36665 0.20514 -0.03295 0.14073 -0.13662 -0.13927 -0.11299 -0.06754 1.88792 -0.86359 0.06200 -0.06834 0.63486 -0.09768 0.01863 -0.19730 0.17344 0.13752 -0.05775 0.13815 -0.18916 -0.14806 -0.07200 0.33021 -0.22707 -0.00344 0.10255 -0.14846 0.01569 0.00111 -0.00716 0.01908 -0.01865 -0.00459 -0.00064 0.00012 0.03780 -0.02918 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 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 H 1S 2S 15 H 1S 2S 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 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 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 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 H 1S|2S|15 H 1S|2S|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 1.13233 0.85936 0.94376 0.90870 0.99309 1.12760 1.31041 0.20695 0.32585 0.46801 1.13233 0.85936 0.94504 0.90286 1.02170 1.09353 1.31348 0.20511 0.32175 0.48252 1.15935 0.83112 0.83512 0.74040 0.85696 1.05477 1.10958 0.12022 0.30318 0.29081 1.15923 0.83140 0.82827 0.73410 0.84292 1.14828 1.08633 0.14005 0.44228 0.36470 1.17442 0.81413 0.74809 0.61803 0.83871 0.77792 0.96625 0.05803 0.09273 0.19077 1.17435 0.81417 0.73551 0.61949 0.83144 0.83708 0.95990 0.05151 0.09084 0.25393 1.17448 0.81404 0.77868 0.28929 0.76285 0.96118 0.80354 -0.04784 -0.12750 0.20079 1.17424 0.81413 0.74054 0.54957 0.90248 0.92611 0.83433 0.08200 0.17428 0.29001 1.17449 0.81393 0.77617 0.32773 0.92254 0.79456 0.80419 -0.11461 -0.04777 0.20031 1.17432 0.81416 0.74631 0.54856 0.91449 0.91788 0.80447 0.07369 0.15572 0.25665 1.17429 0.81418 0.74277 0.53117 0.92965 0.89332 0.82364 0.15905 0.02792 0.29647 1.17442 0.81413 0.75534 0.52338 0.92128 0.92842 0.75115 -0.01826 0.08673 0.24726 1.17435 0.81432 0.74819 0.68540 0.69663 0.97388 0.96399 0.05905 0.23096 0.18911 0.51438 0.29494 0.51301 0.25656 0.51189 0.24139 0.51244 0.28730 0.51138 0.21818 0.51190 0.23829 0.51563 0.24407 0.51620 0.26190 0.50656 0.24726 0.50071 0.23254 0.49989 0.19991 0.51331 0.24425 0.51169 0.26738 0.51176 0.26802 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.276046 -0.277673 -0.301498 -0.577560 -0.279082 -0.368227 0.390497 -0.487680 0.348464 -0.406244 -0.392465 -0.183851 -0.535886 0.190682 0.230435 0.246721 0.200259 0.270443 0.249809 0.240298 0.221893 0.246184 0.266745 0.300193 0.242436 0.220930 0.220221 0.00000 -5.63973574e-02 -5.42165617e-01 5.63205850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1433 -1.3780 1.4315 1.9922 -48.8349 -76.0320 -79.3554 -4.0876 7.8114 -0.8737 19.2392 -7.9579 -11.2813 -4.0876 7.8114 -0.8737 14.9441 11.6632 -29.4422 -10.0582 -50.1273 27.1589 14.1768 -5.8564 -8.8222 -2.3481 -3418.1094 -765.8480 -119.5270 -89.5042 162.1217 10.7489 -6.3154 -21.4133 -13.7843 -798.9829 -758.8468 -164.5725 7.0308 -11.9182 2.8624 0 -610.449163 7.974E-9 3.833E-5 14.3038708,-5.9165175,-8.3873533,-3.0390415,5.8075491,-0.6495573 C01 [X(C9H14N2O2)] -0.0563974 -0.5421656 0.5632059 @ 0.000021431 0.000059504 -0.000044040 0.000025044 -0.000059367 -0.000030587 -0.000107420 -0.000092269 0.000111476 0.000005050 0.000108135 -0.000063756 0.000060974 -0.000072007 0.000001706 -0.000010051 0.000065673 0.000016146 -0.000064630 -0.000027922 0.000024921 0.000006452 -0.000008222 0.000004838 0.000018561 0.000092871 0.000024362 -0.000029763 -0.000033392 -0.000006669 0.000028712 -0.000055455 -0.000003497 -0.000003788 0.000026532 -0.000000797 -0.000081005 0.000037873 0.000013938 0.000011978 0.000003232 -0.000010734 -0.000006869 0.000032186 0.000007952 0.000014672 -0.000002411 0.000013397 -0.000005461 -0.000013203 -0.000011808 -0.000029313 0.000009245 0.000001231 0.000000842 -0.000007740 -0.000001388 0.000013666 0.000006836 -0.000000073 0.000002810 -0.000013930 -0.000005653 0.000016031 0.000034024 -0.000063300 0.000027146 0.000003262 0.000008831 0.000030307 -0.000052972 0.000007122 0.000018066 0.000006842 0.000004274 0.000016435 -0.000032033 0.000003761 0.000020121 -0.000015290 -0.000001653 168.10849999999994 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000051007 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31858.inp" -scrdir="/scratch/" chk=000051007-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 000051007 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000113 0.000040 0.016308 0.004063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.578828e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.6820972947 158 368 158 49 49 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 27 27 27 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857605 0.000000 3.711879 7.216549 0.000000 4.836006 8.587815 1.420047 0.000000 1.471737 5.069591 2.448624 3.729442 0.000000 2.409382 6.603410 1.479834 2.435991 1.533842 0.000000 1.402806 3.678523 4.894673 6.115850 2.461081 3.730572 0.000000 2.484075 2.373543 5.237771 6.573017 2.879270 4.384022 1.411355 0.000000 3.754454 1.406316 6.646021 7.986892 4.296574 5.794098 2.439830 1.417984 0.000000 2.386534 4.229393 6.091278 7.213390 3.736666 4.784477 1.420671 2.460775 2.826832 0.000000 4.237461 2.496515 7.581984 8.868189 5.146218 6.536749 2.837356 2.467185 1.414719 2.463669 0.000000 3.679969 3.757164 7.318909 8.504132 4.895407 6.087640 2.435376 2.822814 2.433112 1.405014 1.417722 0.000000 6.171066 1.463588 8.679471 10.049728 6.504500 8.036661 4.890085 3.716788 2.452282 5.135326 2.883946 4.299963 0.000000 2.120698 4.788914 2.674720 4.075699 1.111859 2.195175 2.754535 2.830944 4.184294 4.077541 5.160945 5.091800 6.226188 0.000000 2.130665 4.793712 2.753957 3.960709 1.107164 2.181339 2.762352 2.837430 4.190423 4.085256 5.167839 5.099215 6.228823 1.802568 0.000000 2.730878 7.055905 2.090399 2.554844 2.175883 1.101436 4.048185 4.815229 6.185852 4.958570 6.831755 6.284897 8.460172 3.102840 2.467531 0.000000 2.552001 7.048621 2.186418 2.895889 2.170311 1.115236 3.907581 4.762607 6.123818 4.754053 6.711827 6.105277 8.442591 2.594647 3.089481 1.788455 0.000000 2.796679 2.532435 4.688237 6.058715 2.595021 4.118402 2.203477 1.092791 2.159548 3.467231 3.439116 3.914917 3.993556 2.356555 2.358278 4.642460 4.662021 0.000000 2.571180 5.321587 6.192432 7.169735 4.039898 4.775318 2.172527 3.441231 3.920034 1.093417 3.462863 2.189877 6.211769 4.514377 4.521499 4.831122 4.571085 4.363769 0.000000 5.329885 2.793747 8.646818 9.944368 6.220040 7.625624 3.930415 3.464690 2.195095 3.447195 1.093162 2.180097 2.587616 6.191207 6.197778 7.914840 7.798451 4.345924 4.360327 0.000000 4.548954 4.659166 8.246025 9.375830 5.859949 6.947723 3.428101 3.918617 3.425499 2.163645 2.173403 1.095804 4.960417 6.096775 6.104085 7.079358 6.872028 5.010671 2.519906 2.497236 0.000000 4.018595 7.140393 1.033325 2.069729 2.727579 2.102372 5.086314 5.294732 6.663917 6.322027 7.658709 7.486505 8.591247 2.515079 3.170712 2.976866 2.510302 4.671994 6.497813 8.698682 8.438602 0.000000 5.328496 9.278743 2.109076 1.026770 4.345660 2.948338 6.656387 7.208739 8.624308 7.673926 9.445710 9.000473 10.737596 4.594323 4.763330 3.151732 3.037076 6.750680 7.536604 10.529414 9.826757 2.443239 0.000000 5.553586 8.959482 2.053413 1.019788 4.345427 3.229963 6.761912 7.083194 8.474555 7.921307 9.436821 9.167484 10.415667 4.678626 4.346677 3.230162 3.850755 6.467286 7.944905 10.494310 10.073450 2.631842 1.733327 0.000000 6.905112 2.047996 9.055749 10.425684 7.043031 8.571698 5.710831 4.421098 3.330123 6.114230 3.957205 5.365929 1.100078 6.683266 6.684230 9.031695 9.049230 4.454656 7.202571 3.681395 6.056854 8.912733 11.141972 10.710941 0.000000 6.439159 2.133248 9.138043 10.462803 6.893922 8.404550 5.119679 4.086662 2.774053 5.185990 2.867956 4.224296 1.107633 6.781654 6.539735 8.697722 8.841883 4.492479 6.220158 2.380284 4.752832 9.163482 11.189354 10.814922 1.805076 0.000000 6.445481 2.133279 9.120700 10.513162 6.902611 8.415805 5.126254 4.092445 2.777865 5.192005 2.870700 4.228779 1.107696 6.544308 6.791584 8.907284 8.689048 4.499586 6.226703 2.379609 4.756587 8.962987 11.124559 10.958463 1.805095 1.808652 0.000000 C9H14N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,11,10,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:27OONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s2s8;s7;s9;s10s11;s2;s5;s5;s6;s6;s8;s10;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7303112 0.2854037 0.2468694 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5037 LenP2D= 16805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.15D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.252963295913 -610.315063367860 -0.062100071947 -610.436501770492 -0.121438402632 -610.440301673890 -0.003799903398 -610.448346697904 -0.008045024015 -610.449098702464 -0.000752004560 -610.449106699217 -0.000007996753 -610.449110749235 -0.000004050018 -610.449169290507 -0.000058541272 -610.449169306165 -0.000000015658 -610.449169438786 -0.000000132621 -610.449169498939 -0.000000060153 -610.449169502007 -0.000000003068 -610.449169502231 -0.000000000223 -610.449169502256 -0.000000000025 -610.449169502261 -0.000000000005 -610.449169502 16 6.075060975379e+02 -2.930447821069e+03 9.598104567344e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.60D+02 7.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 8.45D+01 1.46D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 4.33D-01 7.59D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.61D-04 1.23D-03. 46 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 1.52D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 6.04D-13 7.33D-08. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 4.09D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.242 4.608 123.471 -1.387 0.605 67.616 270.489 13.135 238.269 -2.859 0.778 103.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886S 2017-05-16T08:03:18.000+02:00 -18.78754 -18.78371 -14.00973 -13.99622 -9.96091 -9.95874 -9.94754 -9.94668 -9.91553 -9.90391 -9.89590 -9.89540 -9.89122 -0.96296 -0.96008 -0.87473 -0.76777 -0.72563 -0.68354 -0.67341 -0.63462 -0.62590 -0.56204 -0.53173 -0.52613 -0.48492 -0.46934 -0.44734 -0.44004 -0.42930 -0.42337 -0.41804 -0.40830 -0.38767 -0.37902 -0.37656 -0.34842 -0.34103 -0.32755 -0.32197 -0.31851 -0.28846 -0.27837 -0.27557 -0.25255 -0.19778 -0.18632 -0.18209 -0.17838 -0.02673 -0.01392 0.04428 0.04854 0.06570 0.08234 0.09345 0.09977 0.11370 0.12123 0.12996 0.14322 0.14945 0.15639 0.15818 0.16724 0.17119 0.17532 0.17750 0.18634 0.19628 0.20636 0.21947 0.23329 0.23439 0.24007 0.24822 0.26677 0.27183 0.29512 0.29781 0.30409 0.30873 0.31055 0.32475 0.35846 0.36080 0.36869 0.37457 0.37922 0.39470 0.40414 0.41642 0.41853 0.42508 0.43813 0.44205 0.44631 0.45654 0.48474 0.48891 0.50613 0.52201 0.53770 0.55790 0.60157 0.60738 0.62297 0.64206 0.64749 0.66114 0.70471 0.72679 0.75294 0.77605 0.78065 0.83528 0.85260 0.86588 0.89864 0.91211 0.92540 0.93249 0.94390 0.96222 0.97812 0.98425 1.02503 1.04307 1.04697 1.05427 1.08385 1.08685 1.11039 1.13230 1.15668 1.20046 1.21010 1.21598 1.27632 1.30084 1.34862 1.46376 1.49944 1.76111 1.83098 22.27891 22.51140 22.51748 22.54623 22.55952 22.63066 22.65197 22.71020 22.78277 31.40129 31.47057 41.55103 41.58306 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.276048 -0.277665 -0.301502 -0.577558 -0.279081 -0.368214 0.390481 -0.487685 0.348439 -0.406239 -0.392449 -0.183843 -0.535884 0.190683 0.230434 0.246719 0.200252 0.270443 0.249808 0.240303 0.221893 0.246185 0.266745 0.300193 0.242436 0.220933 0.220222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.276048 -0.277665 -0.055317 -0.010620 0.142036 0.078756 0.390481 -0.217242 0.348439 -0.156430 -0.152146 0.038050 0.147706 0.00000 -4.55292847e-02 -5.26952005e-01 5.78436973e-01 1.75241993e+02 4.60758149e+00 1.23470735e+02 -1.38696382e+00 6.05398247e-01 6.76158990e+01 -0.0010 -0.0008 -0.0006 2.7800 8.8332 13.5304 36.0252 57.6691 73.8276 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 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 36.0082 57.6560 73.8238 81.8295 102.1036 142.5275 188.3155 202.1480 237.5127 241.7756 264.2045 286.2802 349.5885 392.9751 427.7041 453.4998 472.0163 510.0852 543.3099 583.3246 605.6307 684.5457 705.3589 726.2287 767.4622 830.4094 854.3100 857.2579 881.9372 956.8279 972.9407 985.9911 1019.2994 1024.0368 1080.4950 1088.9786 1112.9363 1126.1687 1145.6696 1155.6380 1162.5540 1184.4624 1186.9315 1240.5541 1254.8184 1267.0786 1291.1452 1318.3180 1385.7738 1401.2761 1432.8399 1443.4994 1465.7517 1470.8689 1474.3018 1476.2723 1484.6352 1494.1567 1592.7952 1615.7964 1651.1530 2913.1576 2947.3046 2957.5465 3028.2968 3044.2118 3088.2371 3122.0938 3135.9364 3168.0261 3176.1535 3178.8172 3349.1315 3421.5781 3598.4286 3.9268 3.9530 2.3852 3.0677 3.0481 2.4599 3.3823 1.6004 5.6463 3.9890 1.8486 3.7293 2.0058 1.5445 1.8566 2.9527 2.7883 4.3636 4.9430 5.1646 4.7358 1.9315 2.5263 2.0828 1.3901 1.2582 1.4265 1.5225 5.6082 1.3046 6.4587 6.7118 2.5108 3.0753 1.7073 2.4275 1.2598 1.7871 1.8047 1.3293 2.1544 1.3458 1.2188 1.6418 4.6647 1.1733 1.3274 1.2747 1.6788 4.4857 1.4460 2.0613 1.0500 1.2935 1.1391 1.2188 1.4263 1.1257 6.7496 6.5841 1.0861 1.0713 1.0605 1.0329 1.1004 1.1038 1.0918 1.0993 1.0874 1.0917 1.0931 1.0957 1.0744 1.0467 1.0976 0.0030 0.0077 0.0077 0.0121 0.0187 0.0294 0.0707 0.0385 0.1877 0.1374 0.0760 0.1801 0.1444 0.1405 0.2001 0.3578 0.3660 0.6689 0.8597 1.0354 1.0234 0.5333 0.7406 0.6472 0.4824 0.5112 0.6134 0.6592 2.5701 0.7037 3.6022 3.8445 1.5370 1.9001 1.1744 1.6961 0.9194 1.3354 1.3956 1.0459 1.7156 1.1124 1.0116 1.4887 4.3275 1.1098 1.3038 1.3053 1.8995 5.1896 1.7490 2.5306 1.3291 1.6488 1.4588 1.5650 1.8522 1.4807 10.0889 10.1278 1.7446 5.3568 5.4275 5.3233 5.9456 6.0270 6.1351 6.3133 6.3003 6.4556 6.4972 6.5236 7.1006 7.2196 8.3734 3.2156 0.6492 7.3896 5.0521 4.1997 7.5807 0.5086 0.0643 1.2478 5.2571 0.0424 5.8457 40.3560 136.0374 101.5948 4.6487 27.6376 5.3381 16.5134 8.1280 0.0064 27.1737 29.2016 65.4923 51.7770 23.2962 0.0112 34.5643 9.2399 1.1495 12.4629 28.9641 28.6915 100.7494 10.6668 6.9591 0.2570 0.6644 187.2339 64.6998 6.6695 58.7754 17.8499 2.4167 106.8013 1.6758 9.5231 2.9535 20.0093 6.9142 16.5440 21.8307 12.6388 83.6619 53.6695 11.1318 36.3027 1.7760 98.0032 225.5312 6.1827 73.7515 42.6596 69.0821 33.3114 51.3963 22.5700 26.0990 12.5197 12.5747 9.7264 2.0577 19.6854 23.0808 3.3284 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.18 -0.01 0.00 -0.04 -0.01 -0.01 0.00 0.05 0.05 0.28 0.00 -0.01 -0.20 0.00 -0.01 -0.08 0.00 -0.01 -0.10 -0.01 -0.01 -0.12 -0.01 0.00 -0.01 0.01 0.00 0.04 0.00 0.01 0.13 0.00 0.00 0.15 -0.01 0.01 0.10 -0.05 -0.06 -0.24 0.04 0.03 -0.24 0.08 -0.01 -0.06 -0.07 -0.02 -0.06 -0.01 -0.01 -0.23 0.01 -0.01 0.05 0.00 0.01 0.23 0.01 0.00 0.26 -0.17 -0.06 -0.04 -0.10 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