Gaussian 09 GINC-KIMIK2027 CBGUSER 000135699 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.11509999999998 0 1 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18564.inp" -scrdir="/scratch/" chk=000135699.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 000135699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 10 10 11 13 13 13 8 10 14 7 11 17 8 12 9 11 9 12 12 22 23 8 9 13 15 16 18 19 20 21 1.4047 1.4334 1.014 1.3658 1.37 1.0114 1.3519 1.3544 1.3716 1.3159 1.3548 1.3504 1.4139 1.0106 1.0106 1.381 1.3884 1.5165 1.096 1.0961 1.0806 1.0954 1.0953 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 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 8 8 10 7 7 11 8 9 9 12 12 22 2 2 8 1 1 3 4 4 5 1 1 1 13 13 15 2 2 4 3 3 5 10 10 10 19 19 20 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 11 17 17 12 11 12 22 23 23 8 9 9 3 7 7 5 7 7 13 15 16 15 16 16 4 18 18 5 6 6 19 20 21 20 21 21 123.0915 117.4197 119.4887 107.395 126.5147 126.0903 117.4425 104.6482 112.3965 119.4241 119.4179 121.158 134.5229 104.676 120.801 120.8466 121.3286 117.8248 126.1744 111.1193 122.7064 110.1479 110.2441 110.2792 109.1556 109.0618 107.9057 112.1615 121.8642 125.9743 128.8288 115.5594 115.6119 111.068 111.0702 110.4416 107.7722 108.1862 108.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 8 8 8 14 14 14 11 11 17 17 7 7 17 17 12 12 8 8 11 11 9 9 12 12 9 9 22 22 23 23 2 2 9 9 2 2 8 8 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 12 12 9 9 11 11 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 3 7 3 7 13 15 16 13 15 16 8 9 8 9 4 18 4 18 1 7 5 6 5 7 2 18 4 7 3 6 3 5 3 5 1 3 1 3 4 5 4 5 19 20 21 19 20 21 19 20 21 -0.0076 -179.9986 -179.8851 0.1239 179.1043 -60.3752 58.6779 -1.0206 119.4999 -121.447 -179.9922 -0.0021 0.0082 179.9983 0.005 179.9973 -179.9954 -0.0031 179.9949 -0.0138 0.0044 -179.983 179.9832 0.0042 -0.0056 -179.9975 -179.9956 -0.0189 0.012 179.9994 -179.9703 0.0406 -0.0314 179.9795 -0.0128 179.9959 179.9983 0.0071 -0.0013 -179.9812 179.9905 0.0106 -59.9433 59.9873 -179.9779 178.8836 -61.1858 58.8489 61.2133 -178.8561 -58.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4536 LenP2D= 15711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.01250 0.01403 0.01508 0.01508 0.01629 0.01990 0.02068 0.02117 0.02183 0.02224 0.02240 0.02300 0.02318 0.02331 0.02412 0.04548 0.05526 0.05601 0.05759 0.08848 0.12723 0.15007 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16136 0.21755 0.21997 0.22874 0.23727 0.24937 0.25000 0.25000 0.25238 0.28357 0.30740 0.34124 0.34155 0.34193 0.34200 0.34389 0.35851 0.36297 0.41242 0.43407 0.44500 0.45314 0.45748 0.45860 0.45883 0.46796 0.47246 0.48975 0.51402 0.52331 0.54041 0.54466 0.55666 0.61959 RFO step: Lambda=-7.38309197D-05 EMin= 5.47372011D-03 1 2 3 0.00230690 0.00000373 0.00000000 0.00000350 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.61384 2.77858 1.92547 2.66051 2.64536 1.92449 2.57330 2.61589 2.66331 2.53763 2.58388 2.58332 2.60708 1.91969 1.91824 2.69680 2.71113 2.90927 2.09245 2.09184 2.05659 2.09176 2.09193 2.08502 2.13900 2.07926 2.06492 1.85779 2.23184 2.19355 2.06752 1.82801 1.97561 2.06930 2.08331 2.13058 2.37510 1.83558 2.07250 2.05930 2.16043 2.06346 2.20412 1.92488 2.15419 1.92559 1.91144 1.90956 1.93008 1.93087 1.85497 1.97852 2.12946 2.17521 2.23309 2.01318 2.03691 1.94487 1.94524 1.91874 1.89319 1.87996 1.87945 -0.00008 3.14144 -3.13731 0.00422 3.12908 -1.02574 1.00096 -0.01684 2.11152 -2.14496 -3.14157 0.00004 0.00024 -3.14134 0.00001 -3.14154 3.14139 -0.00016 -3.14146 0.00019 -0.00037 3.14155 -3.14142 0.00008 -0.00005 3.14150 3.14150 0.00002 0.00025 3.14151 -3.14155 0.00034 -0.00012 -3.14141 0.00013 -3.14153 -3.14149 0.00004 -0.00007 3.14143 3.14153 -0.00015 -1.05859 1.05904 -3.14157 3.10728 -1.05829 1.02429 1.05689 -3.10867 -1.02609 -0.00038 0.00175 -0.00022 0.00069 -0.00152 -0.00026 0.00090 0.00086 0.00178 -0.00018 -0.00070 0.00023 0.00120 -0.00013 -0.00008 -0.00047 -0.00187 -0.00085 -0.00025 -0.00024 0.00008 -0.00042 -0.00042 0.00005 0.00010 0.00052 -0.00062 0.00048 -0.00004 -0.00044 -0.00022 0.00067 0.00025 0.00010 0.00016 -0.00026 -0.00009 0.00052 -0.00043 0.00018 -0.00054 0.00036 -0.00002 -0.00103 0.00105 0.00003 -0.00017 -0.00016 0.00016 0.00015 -0.00003 -0.00064 0.00025 0.00039 -0.00101 0.00010 0.00091 -0.00017 -0.00019 0.00029 0.00019 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 0.00013 -0.00009 0.00000 0.00012 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00013 0.00012 0.00002 0.00004 0.00006 0.00001 0.00002 0.00013 0.00012 -0.00001 -0.00009 0.00002 -0.00019 0.00001 0.00000 0.00008 0.00005 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00017 -0.00013 -0.00001 0.00002 -0.00001 -0.00002 -0.00016 -0.00004 -0.00002 -0.00001 0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00004 -0.00003 -0.00019 0.00012 0.00007 -0.00009 -0.00008 -0.00008 0.00015 0.00015 -0.00006 0.00012 0.00001 -0.00013 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00011 0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00010 -0.00006 0.00001 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00001 0.00011 0.00005 -0.00012 0.00000 -0.00006 -0.00181 0.00538 -0.00035 0.00166 -0.00249 -0.00047 0.00200 0.00285 0.00473 -0.00009 -0.00198 0.00079 0.00132 -0.00016 -0.00017 -0.00028 -0.00367 -0.00291 -0.00062 -0.00058 0.00030 -0.00107 -0.00106 0.00038 0.00019 0.00456 -0.00476 0.00133 0.00075 -0.00208 0.00016 0.00221 0.00057 0.00045 0.00094 -0.00139 0.00101 0.00149 -0.00249 0.00051 -0.00175 0.00124 -0.00089 -0.00292 0.00380 -0.00052 -0.00248 -0.00231 0.00287 0.00284 -0.00049 -0.00210 0.00114 0.00097 -0.00328 -0.00009 0.00338 -0.00098 -0.00115 0.00109 0.00184 -0.00037 -0.00039 -0.00027 -0.00001 0.00103 0.00129 0.00176 0.00337 0.00007 0.00049 0.00210 -0.00120 0.00002 0.00011 0.00009 0.00019 -0.00013 -0.00004 -0.00020 -0.00011 0.00016 -0.00009 -0.00005 -0.00016 0.00007 0.00000 0.00008 -0.00001 -0.00015 -0.00006 0.00013 0.00024 -0.00022 -0.00031 0.00020 0.00010 -0.00001 0.00025 -0.00012 0.00015 -0.00007 -0.00014 0.00000 -0.00007 -0.00078 0.00009 -0.00042 0.00079 0.00166 0.00115 -0.00215 -0.00128 -0.00179 -0.00194 0.00550 -0.00033 0.00169 -0.00243 -0.00046 0.00201 0.00298 0.00485 -0.00010 -0.00207 0.00081 0.00113 -0.00015 -0.00018 -0.00020 -0.00361 -0.00295 -0.00061 -0.00057 0.00030 -0.00105 -0.00104 0.00040 0.00016 0.00473 -0.00489 0.00132 0.00078 -0.00209 0.00014 0.00205 0.00054 0.00043 0.00093 -0.00136 0.00109 0.00141 -0.00250 0.00050 -0.00171 0.00121 -0.00107 -0.00280 0.00387 -0.00061 -0.00256 -0.00238 0.00302 0.00299 -0.00056 -0.00198 0.00115 0.00084 -0.00325 -0.00012 0.00337 -0.00097 -0.00114 0.00098 0.00193 -0.00036 -0.00039 -0.00027 -0.00001 0.00105 0.00131 0.00179 0.00347 0.00001 0.00050 0.00219 -0.00127 0.00002 0.00011 0.00009 0.00019 -0.00013 -0.00004 -0.00020 -0.00011 0.00016 -0.00009 -0.00005 -0.00016 0.00007 0.00000 0.00008 -0.00001 -0.00015 -0.00006 0.00013 0.00024 -0.00022 -0.00032 0.00020 0.00011 -0.00001 0.00025 -0.00012 0.00015 -0.00007 -0.00015 0.00001 -0.00007 -0.00085 0.00014 -0.00043 0.00078 0.00177 0.00120 -0.00228 -0.00128 -0.00185 2.61190 2.78408 1.92514 2.66221 2.64293 1.92403 2.57531 2.61887 2.66817 2.53753 2.58181 2.58413 2.60821 1.91954 1.91806 2.69660 2.70752 2.90632 2.09184 2.09127 2.05690 2.09071 2.09089 2.08542 2.13915 2.08399 2.06003 1.85911 2.23262 2.19146 2.06767 1.83005 1.97615 2.06973 2.08424 2.12922 2.37619 1.83700 2.07000 2.05980 2.15872 2.06467 2.20305 1.92208 2.15806 1.92497 1.90888 1.90717 1.93309 1.93386 1.85441 1.97653 2.13060 2.17605 2.22984 2.01307 2.04028 1.94390 1.94410 1.91972 1.89511 1.87960 1.87906 -0.00036 3.14143 -3.13626 0.00553 3.13087 -1.02227 1.00098 -0.01634 2.11371 -2.14623 -3.14155 0.00015 0.00033 -3.14115 -0.00012 -3.14159 3.14119 -0.00027 -3.14130 0.00010 -0.00042 3.14139 -3.14135 0.00008 0.00003 3.14149 3.14135 -0.00005 0.00038 -3.14144 3.14141 0.00002 0.00009 -3.14131 0.00011 -3.14128 3.14158 0.00019 -0.00015 3.14128 3.14154 -0.00022 -1.05944 1.05918 3.14119 3.10805 -1.05651 1.02549 1.05462 -3.10995 -1.02794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001874 0.000473 0.008033 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.698044e-05 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 10 10 10 11 13 13 13 8 10 14 7 11 17 8 12 9 11 9 12 12 22 23 8 9 13 15 16 18 19 20 21 1.3832 1.4704 1.0189 1.4079 1.3999 1.0184 1.3617 1.3843 1.4094 1.3429 1.3673 1.367 1.3796 1.0159 1.0151 1.4271 1.4347 1.5395 1.1073 1.107 1.0883 1.1069 1.107 1.1033 -DE/DX = -0.0004|-DE/DX = 0.0017|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0018|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0019|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 8 8 10 7 7 11 8 9 9 12 12 22 2 2 8 1 1 3 4 4 5 1 1 1 13 13 15 2 2 4 3 3 5 10 10 10 19 19 20 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 11 17 17 12 11 12 22 23 23 8 9 9 3 7 7 5 7 7 13 15 16 15 16 16 4 18 18 5 6 6 19 20 21 20 21 21 122.5555 119.1329 118.3112 106.4437 127.8751 125.6812 118.4603 104.7371 113.1942 118.5621 119.3648 122.0731 136.0833 105.1712 118.7455 117.9891 123.7833 118.2277 126.2868 110.2874 123.4258 110.3279 109.5174 109.4096 110.5852 110.6306 106.2822 113.3606 122.0089 124.6305 127.9465 115.347 116.7065 111.433 111.4538 109.9357 108.4715 107.714 107.6845 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 10 14 14 8 8 8 14 14 14 11 11 17 17 7 7 17 17 12 12 8 8 11 11 9 9 12 12 9 9 22 22 23 23 2 2 9 9 2 2 8 8 1 1 1 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 12 12 9 9 11 11 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 3 7 3 7 13 15 16 13 15 16 8 9 8 9 4 18 4 18 1 7 5 6 5 7 2 18 4 7 3 6 3 5 3 5 1 3 1 3 4 5 4 5 19 20 21 19 20 21 19 20 -0.0048 179.9913 -179.7546 0.2415 179.2832 -58.7705 57.351 -0.965 120.9813 -122.8972 -179.9988 0.0023 0.0136 -179.9854 0.0005 -179.9971 179.9884 -0.0092 -179.9925 0.0111 -0.0212 179.9978 -179.9901 0.0044 -0.003 179.9945 179.9948 0.0009 0.0145 -180.0047 180.0025 0.0193 -0.0066 -179.9898 0.0072 -179.9967 180.0061 0.0022 -0.0042 179.9905 179.9966 -0.0087 -60.6526 60.6782 180.0011 178.0339 -60.6353 58.6875 60.5556 -178.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077361 0.000000 2.397551 3.677644 0.000000 4.700932 2.229018 4.081706 0.000000 4.232685 3.484390 2.439586 2.431094 0.000000 4.739685 5.361614 2.342208 4.760463 2.339551 0.000000 2.428517 1.365752 2.340452 2.276219 2.407479 4.034373 0.000000 1.404708 2.533286 1.351898 3.575800 2.828000 3.580793 1.381010 0.000000 3.699941 2.180328 2.722989 1.371560 1.354796 3.539521 1.388422 2.408022 0.000000 1.433373 4.509838 2.880753 6.025374 5.161734 5.042312 3.756061 2.495272 4.903285 0.000000 4.371874 1.369951 4.464656 1.315934 3.445532 5.661898 2.204711 3.574994 2.127371 5.790550 0.000000 3.615059 3.950375 1.354395 3.567324 1.350422 1.413904 2.620767 2.312938 2.247950 4.234197 4.329118 0.000000 2.419062 5.265241 4.368642 7.093465 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-0.01877 -0.00051 -0.11834 -0.00165 0.10766 -0.12911 -0.00573 0.05415 -0.10792 -0.03231 -0.15138 0.78096 -0.49064 1.41925 -1.06604 -1.13828 -0.40972 0.16941 0.07217 -0.45432 -0.01545 1.63273 -0.78611 -0.56844 0.30474 -0.07531 -0.20309 0.00252 -0.09744 0.37442 -0.12699 -0.09392 -0.48459 -0.06742 -0.59180 -0.13169 -0.38158 0.05554 -0.34196 -0.37476 -0.03228 0.02746 -0.03537 -0.00995 -0.01314 0.01349 0.01529 -0.01514 -0.01576 -0.01382 0.00586 0.01253 -0.03403 1 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.15907 0.83122 0.81525 0.71972 0.95230 0.96320 1.21734 0.10045 0.13005 0.50032 1.15910 0.83109 0.83343 0.69876 1.00163 0.99698 1.15223 0.11812 0.12137 0.45871 1.15955 0.83053 0.87193 0.70463 1.06455 0.98855 0.93856 0.13685 0.04957 0.32211 1.15974 0.83030 0.89034 0.72906 1.14150 0.91991 0.88140 0.27324 -0.10178 0.28414 1.15966 0.83040 0.88388 0.71402 1.07596 0.96466 0.92120 0.16417 -0.01023 0.29393 1.15908 0.83137 0.81964 0.72889 0.99539 0.93759 1.21340 0.16245 0.19823 0.56348 1.17403 0.81402 0.75089 0.25881 0.96949 0.82329 0.92033 0.02205 -0.01927 0.23322 1.17431 0.81410 0.77245 0.19195 0.88075 0.89887 0.80855 0.03439 0.02482 0.17753 1.17424 0.81402 0.77375 0.31964 0.89000 0.90784 0.83192 0.18836 -0.04009 0.21606 1.17423 0.81434 0.73617 0.58097 0.79533 0.90107 0.97311 0.02296 0.08776 0.22176 1.17434 0.81415 0.77788 0.42208 0.81146 0.96878 0.82077 0.11153 0.15648 0.20990 1.17439 0.81435 0.77952 0.24496 0.88547 0.85846 0.79950 0.30375 0.01592 0.19706 1.17419 0.81433 0.72395 0.68762 0.90294 0.90315 0.92857 0.18127 0.20344 0.21064 0.50400 0.20845 0.51760 0.24997 0.51734 0.24941 0.49701 0.20778 0.51588 0.22192 0.51421 0.26578 0.51437 0.26666 0.51251 0.25022 0.49265 0.18497 0.49478 0.19346 5.9655 -3.6940 -0.0098 7.0166 -83.2393 -53.4326 -79.0407 -1.6799 0.0088 0.0486 -11.3351 18.4716 -7.1365 -1.6799 0.0088 0.0486 56.6028 7.1316 -0.0277 -24.2617 -3.8773 -0.0785 -7.3459 -1.4047 -0.0097 0.0377 -2251.7625 -831.8484 -91.7619 23.4416 0.0262 14.3990 0.5495 -0.1250 -0.0712 -514.7058 -388.1579 -239.3048 0.2567 -0.2575 6.5181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215037 0.000000 2.352742 3.775648 0.000000 4.812588 2.292081 4.157826 0.000000 4.258323 3.575575 2.472301 2.477276 0.000000 4.687544 5.441584 2.335517 4.804636 2.338223 0.000000 2.478905 1.407882 2.393566 2.333823 2.467604 4.075585 0.000000 1.383183 2.629317 1.361731 3.664885 2.876292 3.585709 1.427085 0.000000 3.758456 2.257788 2.761722 1.409365 1.367333 3.546114 1.434668 2.462540 0.000000 1.470363 4.682541 2.813715 6.145596 5.164902 4.932845 3.832944 2.502795 4.962030 0.000000 4.510860 1.399863 4.550784 1.342855 3.509786 5.720837 2.248897 3.668974 2.180011 5.955763 0.000000 3.616275 4.063960 1.384268 3.637466 1.367033 1.379609 2.696683 2.359471 2.282703 4.197772 4.417943 0.000000 2.470797 5.476905 4.327679 7.270035 6.596836 6.471443 4.940721 3.790626 6.222811 1.539519 6.848369 5.710134 0.000000 1.018917 2.951295 3.274178 4.921378 4.862913 5.599563 2.689119 2.079335 4.105417 2.149701 4.341515 4.433490 2.547810 0.000000 2.115631 5.133211 2.782356 6.382219 5.160446 4.650276 4.161322 2.804804 5.134213 1.107275 6.325043 4.089112 2.189725 2.873412 0.000000 2.114024 5.130303 2.762220 6.372503 5.143182 4.626976 4.153124 2.793813 5.121843 1.106954 6.319832 4.068614 2.190061 2.881182 1.771637 0.000000 3.214772 1.018397 4.363406 3.259746 4.537670 6.255681 2.186272 3.066762 3.254375 4.655445 2.158657 4.879105 5.169356 2.640154 5.208864 5.210265 0.000000 5.396101 2.181526 5.627482 2.156078 4.530026 6.783717 3.287703 4.684702 3.237659 6.862186 1.088302 5.496964 7.623794 5.078632 7.271736 7.268455 2.572501 0.000000 2.756116 5.442048 4.767186 7.349657 6.895422 6.958420 5.075108 4.078182 6.403983 2.200178 6.819108 6.114542 1.106912 2.587063 3.116945 2.555993 5.029429 7.519175 0.000000 2.756673 5.443573 4.778741 7.357123 6.907853 6.974027 5.080930 4.085143 6.413129 2.200509 6.822756 6.128014 1.107004 2.577167 2.556339 3.117352 5.026576 7.521042 1.796435 0.000000 3.424193 6.533559 4.947560 8.232721 7.339701 6.897648 5.899463 4.649077 7.110539 2.178491 7.888705 6.321388 1.103343 3.632005 2.519125 2.520310 6.264176 8.694747 1.784886 1.784626 0.000000 5.604497 5.955925 3.261096 4.928848 2.501401 1.015857 4.667904 4.414771 3.852250 5.934020 6.011128 2.067708 7.473431 6.474134 5.648463 5.625563 6.847272 7.025465 7.939279 7.955570 7.913216 0.000000 4.726016 6.041428 2.496999 5.681998 3.262432 1.015087 4.637786 3.854928 4.354487 4.659902 6.491000 2.075372 6.165503 5.709202 4.280010 4.255436 6.762631 7.571725 6.720617 6.736523 6.440174 1.776931 0.000000 1.1063659 0.6210163 0.3997732 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4516 LenP2D= 15584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.257178313452 -600.332660860029 -0.075482546578 -600.400828103930 -0.068167243901 -599.945620273245 0.455207830685 -600.440400180716 -0.494779907471 -600.481983412282 -0.041583231567 -600.485164001080 -0.003180588798 -600.485354488946 -0.000190487866 -600.485361242930 -0.000006753984 -600.485365243892 -0.000004000962 -600.485436770155 -0.000071526263 -600.485436903017 -0.000000132861 -600.485436868963 0.000000034054 -600.485436947641 -0.000000078678 -600.485436951932 -0.000000004291 -600.485436952015 -0.000000000083 -600.485436952064 -0.000000000049 -600.485436952065 -0.000000000001 -600.485436952 18 5.986091932248e+02 -2.957415152631e+03 9.795682318333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34702512e+00 -1.45332428e+00 -3.86364642e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034598960 0.005025352 0.000276073 0.019523816 -0.034326568 -0.000055930 0.025652291 -0.003509946 -0.000076523 -0.035555775 0.003441794 0.000080125 -0.010887410 0.004787464 0.000037359 0.004878373 -0.022577687 -0.000006376 0.005974080 -0.009385520 -0.000018054 0.038911059 0.001612452 -0.000092128 -0.014639204 0.034418126 0.000019457 0.013193583 0.007297773 0.000096872 -0.008029451 -0.026015926 -0.000017304 -0.014376223 0.048600674 0.000064917 0.004470529 -0.004172771 0.000051353 0.002414796 -0.003637102 -0.000034183 -0.000932693 0.007029887 -0.004248464 -0.001334788 0.006963710 0.003919953 0.002022986 -0.006338531 0.000001399 -0.003508127 -0.004253476 0.000006041 0.001149039 -0.003703491 0.006478832 0.001289036 -0.003957663 -0.006449352 0.005041687 0.001961055 -0.000029605 -0.004921087 -0.000445740 0.000007000 0.004262444 0.001186133 -0.000011463 0.048600674 0.013424164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.498347421758 -600.498600014649 -0.000252592891 -600.498561282487 0.000038732162 -600.498617649759 -0.000056367272 -600.498619188905 -0.000001539146 -600.498649644577 -0.000030455672 -600.498649421017 0.000000223560 -600.498649802703 -0.000000381687 -600.498649848136 -0.000000045433 -600.498649861366 -0.000000013229 -600.498649862031 -0.000000000665 -600.498649862046 -0.000000000015 -600.498649862053 -0.000000000008 -600.498649862 13 5.977901286812e+02 -2.934842337625e+03 9.689192979097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.064803 -14.029056 -13.995942 -13.987300 -13.982799 -13.971840 -9.989639 -9.987709 -9.966443 -9.951026 -9.941602 -9.938320 -9.905487 -0.943272 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1.795703 2.117733 1.379418 1.503337 2.886651 2.451872 1.432521 2.002123 2.641201 2.828907 2.380810 1.670341 2.356877 2.907592 2.550177 2.521500 1.983284 2.396435 1.968585 3.507320 2.107917 2.966699 2.075430 2.308363 2.074631 2.022712 2.145832 2.083427 2.528769 2.534416 2.594510 2.800810 2.758026 2.592082 2.861196 2.579075 2.842335 2.868442 2.805932 3.007140 2.984747 2.535657 2.529388 2.584398 2.685078 2.575938 2.659087 2.773963 2.918510 2.540956 2.659145 2.816402 3.454915 3.808403 3.864600 3.996352 4.063396 4.165126 57.407572 57.403086 57.396880 57.408093 57.402497 57.381003 57.391268 80.072243 80.071633 80.071883 80.069461 80.073359 80.068571 5.977901286812D+02 PT380.400S Sun Jul 9 19:56:46 2017 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 N N N N N N C C C C C C C H H H H H H H H H H -0.388925 -0.371421 -0.066817 -0.007848 0.002338 -0.609518 0.053152 0.222300 -0.075736 -0.307715 -0.267353 -0.073369 -0.730089 0.287546 0.232426 0.233250 0.295210 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0.51190 0.22947 0.50937 0.27181 0.50943 0.27267 0.50894 0.25669 0.48909 0.18235 0.49098 0.19001 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 N N N N N N C C C C C C C H H H H H H H H H H -0.391502 -0.401040 -0.115496 -0.043201 -0.023596 -0.595395 0.066059 0.237777 -0.065265 -0.295473 -0.233489 -0.048411 -0.724020 0.291478 0.233793 0.234790 0.295701 0.258621 0.218822 0.217902 0.234371 0.328563 0.319011 0.00000 2.41489754e+00 -1.31471786e+00 -3.71329638e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1381 -3.3417 -0.0094 6.9888 -83.0039 -51.3287 -79.6911 -0.8460 -0.0062 0.0366 -11.6627 20.0125 -8.3499 -0.8460 -0.0062 0.0366 63.5353 10.5031 -0.0259 -23.7563 -5.3949 -0.0811 -6.0807 0.5209 -0.0307 0.0507 -2338.9024 -813.6050 -93.3684 1.3849 -0.3831 -5.1906 0.3862 -0.3345 -0.0201 -521.0175 -403.7636 -241.1346 0.2157 -0.3100 -5.5364 0 -600.4986499 7.021E-9 8.473E-4 -8.6709022,14.8788205,-6.2079183,-0.6290101,-0.0046284,0.0272285 C01 [X(C7H10N6)] 2.4148975 -1.3147179 -0.0037133 @ -0.002766183 -0.001149769 0.000052688 -0.001355960 -0.000129604 -0.000000629 0.000729743 0.000242515 -0.000003717 -0.000268227 -0.001512086 0.000005450 -0.000089841 -0.001573947 -0.000003621 0.000304353 0.000945935 0.000014273 -0.001403579 0.000483206 0.000007408 -0.000219576 -0.000527363 -0.000051473 0.003400354 0.002410529 -0.000000609 0.002824122 0.000363744 -0.000019095 0.000841855 -0.000649382 -0.000003773 -0.001136626 0.000320816 0.000000272 -0.000658653 -0.000064257 0.000004790 0.000569976 0.000272061 -0.000010754 -0.000266817 -0.000136256 0.000211346 -0.000236086 -0.000148751 -0.000187190 -0.000319414 0.000074760 0.000007308 0.000017892 -0.000096689 -0.000001961 -0.000053465 0.000364328 -0.000262532 -0.000067752 0.000370656 0.000248232 0.000133049 -0.000114214 -0.000002445 0.000200522 0.000103642 -0.000003093 -0.000179686 0.000150127 -0.000000873 168.11509999999998 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000135699 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11509999999998 0 1 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23704.inp" -scrdir="/scratch/" chk=000135699-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 000135699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003387 0.000848 0.015622 0.006085 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.486102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.6342477953 150 352 150 47 47 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 23 23 23 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 0 168.11509999999998 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215037 0.000000 2.352742 3.775648 0.000000 4.812588 2.292081 4.157826 0.000000 4.258324 3.575575 2.472301 2.477275 0.000000 4.687544 5.441585 2.335517 4.804636 2.338224 0.000000 2.478906 1.407882 2.393566 2.333823 2.467604 4.075585 0.000000 1.383182 2.629317 1.361731 3.664885 2.876293 3.585710 1.427085 0.000000 3.758455 2.257789 2.761721 1.409365 1.367332 3.546114 1.434667 2.462540 0.000000 1.470364 4.682541 2.813715 6.145596 5.164902 4.932845 3.832945 2.502795 4.962030 0.000000 4.510860 1.399863 4.550784 1.342856 3.509786 5.720837 2.248896 3.668974 2.180012 5.955763 0.000000 3.616275 4.063961 1.384268 3.637466 1.367033 1.379609 2.696683 2.359471 2.282702 4.197772 4.417943 0.000000 2.470798 5.476905 4.327679 7.270035 6.596837 6.471444 4.940722 3.790626 6.222811 1.539519 6.848369 5.710135 0.000000 1.018918 2.951295 3.274179 4.921378 4.862914 5.599563 2.689119 2.079335 4.105418 2.149701 4.341514 4.433491 2.547810 0.000000 2.115632 5.133212 2.782357 6.382219 5.160446 4.650276 4.161322 2.804804 5.134213 1.107275 6.325043 4.089112 2.189726 2.873412 0.000000 2.114023 5.130303 2.762219 6.372503 5.143182 4.626975 4.153124 2.793813 5.121842 1.106953 6.319832 4.068614 2.190062 2.881181 1.771637 0.000000 3.214772 1.018397 4.363407 3.259746 4.537670 6.255681 2.186272 3.066763 3.254375 4.655445 2.158656 4.879106 5.169357 2.640154 5.208865 5.210265 0.000000 5.396101 2.181526 5.627482 2.156077 4.530026 6.783717 3.287703 4.684702 3.237659 6.862186 1.088302 5.496964 7.623794 5.078632 7.271737 7.268454 2.572501 0.000000 2.756116 5.442048 4.767186 7.349657 6.895421 6.958420 5.075108 4.078181 6.403983 2.200177 6.819107 6.114541 1.106911 2.587062 3.116945 2.555993 5.029429 7.519175 0.000000 2.756673 5.443573 4.778741 7.357123 6.907853 6.974027 5.080931 4.085143 6.413129 2.200509 6.822756 6.128014 1.107004 2.577167 2.556339 3.117352 5.026577 7.521043 1.796435 0.000000 3.424192 6.533559 4.947559 8.232721 7.339701 6.897647 5.899463 4.649076 7.110538 2.178490 7.888704 6.321387 1.103342 3.632004 2.519124 2.520310 6.264176 8.694746 1.784886 1.784625 0.000000 5.604496 5.955924 3.261096 4.928847 2.501401 1.015857 4.667904 4.414771 3.852250 5.934020 6.011127 2.067708 7.473432 6.474134 5.648463 5.625563 6.847272 7.025464 7.939279 7.955570 7.913216 0.000000 4.726016 6.041428 2.496999 5.681998 3.262432 1.015086 4.637786 3.854928 4.354486 4.659902 6.491000 2.075372 6.165504 5.709202 4.280011 4.255436 6.762631 7.571724 6.720616 6.736523 6.440173 1.776931 0.000000 C7H10N6 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 0 168.11509999999998 AuxInfo=1/0/N:13,10,11,7,8,9,12,6,1,2,4,3,5/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.2/rA:23NNN2N2N2NC3C3C3CC3C3CHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s1;s2s4;s3s5s6;s10;s1;s10;s10;s2;s11;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1063659 0.6210163 0.3997732 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= 4851 NPrTT= 25056 LenC2= 4516 LenP2D= 15584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.283798785050 -600.353069392718 -0.069270607668 -600.406549498062 -0.053480105345 -600.019176449420 0.387373048643 -600.462591727212 -0.443415277792 -600.497069175724 -0.034477448512 -600.498561871908 -0.001492696184 -600.498601022434 -0.000039150526 -600.498607274820 -0.000006252386 -600.498609397646 -0.000002122825 -600.498649743173 -0.000040345527 -600.498649837511 -0.000000094338 -600.498649868525 -0.000000031014 -600.498649927666 -0.000000059141 -600.498649938667 -0.000000011002 -600.498649938839 -0.000000000171 -600.498649938895 -0.000000000056 -600.498649938913 -0.000000000019 -600.498649939 18 5.977901314336e+02 -2.934842324918e+03 9.689192957499e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.61D+02 1.38D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.87D+02 2.66D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 8.34D-01 1.39D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 9.88D-04 4.11D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.29D-07 4.31D-05. 11 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 7.50D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.07D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.277 4.781 151.536 -0.121 0.024 57.530 298.408 -0.956 303.390 -0.371 0.128 88.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872S Sun Jul 9 20:00:26 2017 -14.06480 -14.02906 -13.99594 -13.98730 -13.98280 -13.97184 -9.98964 -9.98771 -9.96644 -9.95103 -9.94160 -9.93832 -9.90549 -0.94327 -0.90432 -0.87001 -0.81678 -0.80035 -0.78138 -0.70649 -0.67744 -0.60089 -0.58997 -0.57725 -0.55315 -0.53134 -0.49735 -0.47813 -0.44377 -0.43102 -0.42518 -0.41972 -0.40437 -0.40412 -0.38040 -0.35859 -0.35046 -0.33896 -0.33748 -0.30141 -0.26653 -0.24772 -0.23105 -0.21694 -0.20334 -0.18773 -0.16887 -0.05197 -0.00612 0.01046 0.01306 0.06827 0.08201 0.08551 0.10194 0.10885 0.11545 0.12162 0.12915 0.14353 0.15005 0.15730 0.16678 0.18513 0.19281 0.19377 0.21270 0.22678 0.24241 0.24565 0.24723 0.25970 0.26261 0.27466 0.28133 0.28656 0.29535 0.30841 0.31122 0.32589 0.33692 0.35067 0.35108 0.37870 0.38351 0.39832 0.40015 0.41562 0.42952 0.44285 0.45988 0.46096 0.49004 0.50358 0.51482 0.52499 0.55109 0.55558 0.57721 0.57834 0.60361 0.62341 0.63912 0.65434 0.66267 0.70964 0.73465 0.73829 0.75025 0.77327 0.79819 0.81908 0.83469 0.85494 0.87378 0.88615 0.91344 0.93342 0.95442 0.96563 1.02186 1.05363 1.05372 1.06221 1.08796 1.10736 1.14213 1.15956 1.16090 1.20698 1.27543 1.34756 1.39027 1.41949 1.43544 1.53026 1.56734 22.34388 22.44633 22.49884 22.52453 22.59194 22.61592 22.70282 31.45870 31.47421 31.50329 31.53434 31.57264 31.58793 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 N N N N N N C C C C C C C H H H H H H H H H H -0.391488 -0.401034 -0.115485 -0.043203 -0.023593 -0.595391 0.066052 0.237764 -0.065262 -0.295479 -0.233489 -0.048431 -0.724018 0.291477 0.233795 0.234793 0.295700 0.258623 0.218823 0.217903 0.234371 0.328563 0.319009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N C C C C C C C -0.100011 -0.105334 -0.115485 -0.043203 -0.023593 0.052181 0.066052 0.237764 -0.065262 0.173110 0.025134 -0.048431 -0.052921 0.00000 2.40007485e+00 -1.34161100e+00 -4.63227146e-03 1.54276667e+02 4.78110696e+00 1.51536131e+02 -1.21410239e-01 2.42023673e-02 5.75304259e+01 -14.6352 -3.5974 0.0007 0.0007 0.0009 5.9134 52.4595 80.7320 110.4227 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 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 51.5078 80.3982 110.4196 119.5043 195.1772 213.9759 260.8703 270.7309 281.0992 325.3194 351.0767 357.9164 401.0758 486.6762 514.9643 521.2518 530.3360 604.7038 610.6498 661.3039 716.2083 717.0102 775.9704 779.8547 797.4504 814.1437 897.4977 901.6165 986.1383 1021.1457 1063.5647 1080.0206 1119.0327 1146.3523 1153.5938 1205.1908 1255.6351 1266.9345 1306.3578 1326.5353 1343.7125 1365.9347 1396.9511 1419.0065 1429.2428 1462.3610 1478.3349 1481.9402 1486.4348 1501.2662 1548.7204 1593.1589 1619.6952 2976.3358 2986.2351 3025.6591 3068.8544 3093.1794 3231.2692 3566.9613 3581.0943 3589.2793 3729.0813 2.3414 2.9481 3.7648 3.3075 3.3048 2.9760 1.3630 1.5763 3.7489 3.2097 3.5463 6.2357 1.1963 5.6040 1.1362 1.2741 8.6389 2.6960 5.3454 6.0991 11.4756 5.3543 5.9577 8.5451 1.0996 1.6165 2.3123 6.1018 2.8545 3.5423 2.7338 1.9222 3.0299 1.5194 3.0725 2.3450 1.1001 2.5230 8.5872 1.9420 2.2368 2.2680 1.2469 6.3127 2.2955 2.2203 1.0407 1.1172 2.6102 1.0941 9.2895 1.7276 4.1515 1.0380 1.0586 1.1035 1.1012 1.0976 1.0983 1.0438 1.0778 1.0815 1.1060 0.0037 0.0112 0.0270 0.0278 0.0742 0.0803 0.0547 0.0681 0.1745 0.2001 0.2575 0.4707 0.1134 0.7820 0.1775 0.2040 1.4316 0.5808 1.1744 1.5715 3.4682 1.6218 2.1136 3.0619 0.4120 0.6313 1.0974 2.9225 1.6355 2.1763 1.8220 1.3210 2.2354 1.1764 2.4091 2.0068 1.0219 2.3860 8.6343 2.0135 2.3795 2.4931 1.4337 7.4891 2.7628 2.7975 1.3400 1.4456 3.3980 1.4529 13.1277 2.5836 6.4168 5.4179 5.5619 5.9517 6.1106 6.1874 6.7562 7.8246 8.1440 8.2091 9.0617 2.3327 0.0242 0.3174 12.1273 0.2936 26.2308 1.9613 43.3394 1.4249 0.0158 18.2557 8.4721 298.6475 1.1196 8.8928 169.8757 0.4611 0.5978 0.8009 3.0429 4.6961 1.7708 4.7659 1.4729 4.3155 32.1451 2.4327 3.3506 2.4261 6.2030 0.3458 19.1115 10.5316 1.9931 33.8961 10.4842 0.1267 34.2681 88.3283 7.1418 40.9213 65.0462 38.9256 34.6546 37.3434 82.3274 13.2806 31.3732 80.6817 40.2064 541.7181 322.1809 455.5991 32.0718 28.7401 8.5992 58.8534 30.5333 2.3283 103.8881 24.8629 39.3688 42.6494 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 0.32 -0.14 0.20 0.29 0.14 -0.19 0.30 0.00 0.00 0.04 0.00 0.00 -0.05 0.13 -0.22 -0.39 -0.12 0.21 -0.40 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.15 0.06 0.23 0.38 -0.06 -0.22 0.38 0.00 0.00 -0.30 0.00 0.00 0.06 -0.09 -0.27 -0.13 0.08 0.26 -0.14 0.00 0.00 0.33 0.00 0.00 -0.01 0.00 0.00 -0.15 0.02 -0.07 0.00 -0.13 -0.05 0.00 0.04 -0.12 0.00 -0.06 0.06 0.00 0.05 0.00 0.00 0.16 -0.05 0.00 -0.04 -0.07 0.00 -0.01 -0.12 0.00 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