Gaussian 09 GINC-KIMIK2063 CBGUSER 000148311 EM64L-G09RevD.01 23-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 170.14579999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21884.inp" -scrdir="/scratch/" chk=000148311.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 000148311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 3 4 5 6 8 7 9 10 11 7 14 15 12 16 13 17 12 18 13 19 20 21 1.1601 1.3707 1.3697 1.3946 1.4622 1.3836 1.4574 1.3822 1.408 1.4086 1.3464 1.4109 1.0782 1.4066 1.085 1.4064 1.0849 1.4109 1.0868 1.4113 1.0868 1.0874 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 10 3 3 7 4 4 6 3 3 12 4 4 13 5 5 12 5 5 13 8 8 10 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 6 8 8 7 9 9 10 11 11 7 14 14 6 15 15 12 16 16 13 17 17 12 18 18 13 19 19 10 20 20 11 21 21 109.6596 125.2835 125.0569 107.1329 119.0394 133.8277 107.5562 119.3699 133.0739 115.7447 115.779 128.4763 107.959 126.5985 125.4425 107.6923 124.3942 127.9134 118.4891 121.4343 120.0766 118.3508 121.3652 120.284 120.0311 120.4862 119.4827 120.056 120.4756 119.4684 121.4121 119.3443 119.2436 121.3874 119.3655 119.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 1 1 14 14 6 6 16 16 -1 -2 180.013 estimate D2E/DX2|estimate D2E/DX2 180.0077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 14 14 3 3 16 16 4 4 17 17 5 5 18 18 5 5 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 6 8 6 8 7 9 7 9 10 11 10 11 7 14 7 14 12 16 12 16 6 15 6 15 13 17 13 17 12 18 12 18 13 19 13 19 4 15 4 15 10 20 10 20 11 21 11 21 8 20 8 20 9 21 9 21 -0.0031 179.9916 -179.9842 0.0106 0.0073 -179.9822 179.9884 -0.0011 -0.0059 179.9795 -179.9841 0.0013 -0.0026 179.9909 -179.9962 -0.0028 -0.0095 179.995 179.9836 -0.0119 -0.0089 -179.9915 179.9785 -0.0041 -0.0043 179.9992 -179.9905 0.013 0.0005 179.9978 -179.9826 0.0146 0.0038 -179.9982 179.987 -0.015 0.0069 179.9887 -179.9867 -0.0049 0.0047 -179.9928 -179.9997 0.0028 0.0094 -179.9979 -179.994 -0.0013 -0.0001 179.9973 -179.9974 0.0 -0.0093 179.998 179.9927 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 25515 LenC2= 4577 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01719 0.01845 0.01956 0.01957 0.01961 0.01975 0.01976 0.01982 0.01986 0.02001 0.02032 0.02063 0.02118 0.02166 0.02179 0.02216 0.02322 0.02356 0.08130 0.11722 0.15952 0.16000 0.16000 0.16000 0.16002 0.16022 0.21904 0.22083 0.22547 0.23354 0.24173 0.24844 0.25116 0.25427 0.33056 0.34499 0.35033 0.35127 0.35182 0.35237 0.35403 0.35432 0.36025 0.36287 0.39670 0.41517 0.41957 0.42609 0.43936 0.44230 0.45785 0.45873 0.47351 0.48596 0.48851 0.52926 1.17734 RFO step: Lambda=-5.62162964D-08. 1 2 0.00038711 0.00000049 0.00000047 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.26444 2.69363 2.70434 2.66827 2.81341 2.64447 2.77901 2.65178 2.72066 2.71981 2.64751 2.69186 2.06185 2.72035 2.07037 2.71621 2.07044 2.65682 2.07163 2.65968 2.07181 2.07028 2.07039 1.92869 2.17428 2.18021 1.84529 2.07033 2.36757 1.85844 2.06042 2.36433 2.02725 2.02443 2.23151 1.89718 2.17712 2.20888 1.89517 2.20203 2.18598 2.06340 2.12802 2.09176 2.06825 2.12802 2.08692 2.09241 2.09674 2.09404 2.09436 2.09624 2.09259 2.13871 2.06596 2.07852 2.13871 2.06752 2.07695 3.11527 3.14114 -0.00002 3.14157 -3.14159 0.00000 -0.00001 -3.14158 3.14156 -0.00001 -0.00001 3.14158 -3.14157 0.00002 0.00004 -3.14157 -3.14154 0.00003 0.00001 -3.14159 3.14159 0.00000 0.00004 -3.14159 -3.14158 -0.00003 0.00001 3.14158 -3.14155 0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00005 3.14158 3.14157 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 0.00009 -0.00011 -0.00003 -0.00004 -0.00012 -0.00002 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 0.00007 0.00002 0.00003 -0.00005 0.00000 -0.00007 0.00006 0.00005 0.00015 -0.00020 0.00001 0.00005 -0.00006 0.00004 0.00004 -0.00008 -0.00001 -0.00007 0.00008 -0.00003 -0.00005 0.00008 -0.00001 -0.00009 0.00009 0.00001 -0.00009 0.00009 0.00023 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00006 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00004 0.00002 0.00001 0.00008 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00005 0.00006 0.00010 -0.00016 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00005 -0.00011 0.00006 0.00002 -0.00008 -0.00003 -0.00004 0.00007 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00006 0.00056 0.00231 0.00005 0.00002 0.00004 0.00001 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00013 -0.00007 -0.00009 -0.00003 -0.00001 0.00001 -0.00005 -0.00004 -0.00012 -0.00002 -0.00008 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00016 0.00006 0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00012 -0.00003 0.00001 -0.00011 0.00003 0.00006 0.00005 0.00007 0.00001 0.00002 0.00008 0.00004 0.00006 0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00003 -0.00005 0.00008 -0.00003 -0.00009 0.00012 0.00008 0.00012 -0.00021 0.00000 -0.00008 0.00008 0.00004 0.00013 -0.00017 0.00007 0.00010 -0.00017 0.00010 0.00006 -0.00016 -0.00004 -0.00011 0.00015 -0.00007 -0.00007 0.00014 -0.00005 -0.00010 0.00015 -0.00004 -0.00011 0.00015 0.00078 0.00226 0.00005 0.00002 0.00004 0.00001 0.00004 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00013 -0.00007 -0.00009 -0.00003 -0.00001 0.00001 -0.00005 -0.00003 -0.00012 -0.00002 -0.00008 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00016 0.00005 0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 2.26435 2.69364 2.70442 2.66815 2.81338 2.64448 2.77890 2.65181 2.72072 2.71986 2.64758 2.69187 2.06187 2.72043 2.07041 2.71626 2.07048 2.65679 2.07163 2.65964 2.07181 2.07028 2.07039 1.92872 2.17427 2.18019 1.84526 2.07028 2.36764 1.85840 2.06032 2.36446 2.02733 2.02455 2.23130 1.89718 2.17705 2.20896 1.89521 2.20216 2.18581 2.06347 2.12812 2.09159 2.06835 2.12808 2.08676 2.09236 2.09664 2.09419 2.09429 2.09617 2.09273 2.13865 2.06586 2.07867 2.13867 2.06741 2.07710 3.11605 3.14339 0.00003 3.14159 -3.14155 0.00001 0.00003 -3.14158 -3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -0.00009 3.14154 3.14155 0.00000 0.00000 -3.14158 3.14154 -0.00004 -0.00008 3.14158 3.14152 0.00000 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00011 -3.14155 -3.14153 0.00000 0.00000 -3.14159 3.14157 -0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.003218 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.698541e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 3 4 5 6 8 7 9 10 11 7 14 15 12 16 13 17 12 18 13 19 20 21 1.1983 1.4254 1.4311 1.412 1.4888 1.3994 1.4706 1.4033 1.4397 1.4393 1.401 1.4245 1.0911 1.4395 1.0956 1.4374 1.0956 1.4059 1.0963 1.4074 1.0964 1.0955 1.0956 -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 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 3 3 4 2 2 6 2 2 7 2 2 10 3 3 7 4 4 6 3 3 12 4 4 13 5 5 12 5 5 13 8 8 10 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 5 6 8 8 7 9 9 10 11 11 7 14 14 6 15 15 12 16 16 13 17 17 12 18 18 13 19 19 10 20 20 11 21 21 110.5061 124.5768 124.9171 105.7273 118.621 135.6517 106.4806 118.0531 135.4663 116.153 115.9912 127.8558 108.7007 124.7401 126.5592 108.5854 126.1671 125.2475 118.2243 121.9266 119.8491 118.5019 121.9264 119.5718 119.886 120.1344 119.9796 119.9978 120.1056 119.8966 122.5389 118.3706 119.0905 122.5389 118.4604 119.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 1 14 6 16 -1 178.4917 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 14 14 3 3 16 16 4 4 17 17 5 5 18 18 5 5 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 6 8 6 8 7 9 7 9 10 11 10 11 7 14 7 14 12 16 12 16 6 15 6 15 13 17 13 17 12 18 12 18 13 19 13 19 4 15 4 15 10 20 10 20 11 21 11 21 8 20 8 20 9 21 9 -0.0011 179.9985 -179.9996 0.0 -0.0006 -179.9993 -180.0021 -0.0008 -0.0004 179.9992 -179.9987 0.0009 0.0024 180.0011 180.003 0.0017 0.0005 -179.9997 179.9999 -0.0003 0.0021 180.0001 180.0005 -0.0015 0.0004 -180.0005 180.0022 0.0013 0.0003 -179.9997 -179.9992 0.0008 -0.0006 179.9998 179.9989 -0.0007 -0.0028 -180.0008 -180.0015 0.0005 -0.0005 -180.0005 179.9996 -0.0003 -0.0002 -180.0002 180.0007 0.0007 0.0001 180.0001 -179.9999 0.0001 0.0003 180.0004 -180.0001 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 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-0.07395 0.04060 0.06153 -0.00009 0.03441 -0.01970 0.00145 0.03901 0.07318 -0.00846 -0.05965 0.01422 0.03017 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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0.75112 0.39172 0.95004 0.94935 0.82264 0.06390 0.12939 0.21790 1.17426 0.81364 0.75906 0.38089 0.92013 0.94145 0.79420 -0.13366 -0.09977 0.20602 1.17425 0.81368 0.76049 0.34015 0.92699 0.94716 0.78715 -0.15096 -0.24513 0.20667 1.17426 0.81379 0.76107 0.36123 0.94130 0.93942 0.77874 -0.27438 -0.20260 0.19190 1.17420 0.81388 0.75220 0.34452 0.88718 0.94141 0.84572 -0.05686 -0.25444 0.22284 1.17434 0.81388 0.75145 0.59737 0.90886 0.96336 0.75710 0.21024 0.21949 0.22525 1.17436 0.81396 0.75661 0.55908 0.95317 0.94143 0.73272 0.18890 0.04494 0.22058 1.17436 0.81396 0.75646 0.56109 0.93223 0.96246 0.73304 0.07209 0.20828 0.22850 1.17438 0.81399 0.75532 0.55726 0.94308 0.92838 0.74263 0.20542 0.07958 0.24101 1.17438 0.81398 0.75630 0.55298 0.94509 0.92792 0.73912 0.14237 0.14157 0.23986 1.17439 0.81413 0.75666 0.50911 0.91133 0.94875 0.75647 -0.05504 0.15602 0.24549 1.17439 0.81413 0.75663 0.50959 0.93654 0.92341 0.75747 0.08999 0.01877 0.24483 1.17451 0.81352 0.78337 0.26440 0.97105 0.80290 0.80500 0.16446 0.28379 0.20122 0.51750 0.20022 0.51817 0.21623 0.51981 0.22011 0.51870 0.23122 0.51857 0.23126 0.51822 0.24573 0.51855 0.24561 -5.5640 0.1138 -0.0005 5.5651 -92.5896 -64.2731 -83.6672 1.3905 0.0038 -0.0001 -12.4129 15.9035 -3.4906 1.3905 0.0038 -0.0001 -145.6062 -0.7878 0.0036 -2.5712 4.5527 0.0038 8.7723 -1.4892 -0.0061 0.0003 -2569.7118 -984.3384 -91.3712 29.7688 0.0747 1.9341 -0.0055 -0.0067 0.0022 -484.9449 -387.4765 -231.3657 0.0022 0.0091 -3.6494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872995 0.000000 3.669683 1.425408 0.000000 4.906315 1.431073 2.347107 0.000000 6.157106 1.411987 2.511953 2.520890 0.000000 2.622532 2.323520 1.488794 2.332114 3.695362 0.000000 3.645302 2.324794 2.348794 1.470590 3.694773 1.401003 0.000000 4.134311 2.429214 1.399394 3.652857 2.897803 2.674793 3.734984 0.000000 6.254023 2.430219 3.651397 1.403264 2.900342 3.722508 2.659671 4.846128 0.000000 6.431600 2.420436 2.857967 3.780508 1.439711 4.306410 4.707149 2.495224 4.332519 0.000000 7.285885 2.417923 3.770893 2.864377 1.439261 4.700874 4.297016 4.329296 2.494613 2.586012 0.000000 5.573795 2.763037 2.436394 4.185469 2.463039 3.901519 4.701816 1.439548 5.090538 1.405931 3.832645 0.000000 7.306787 2.762171 4.179436 2.441331 2.465339 4.691003 3.886948 5.089090 1.437354 3.835159 1.407440 4.918786 0.000000 1.198289 3.699222 2.581210 3.718938 5.017827 1.424469 2.523766 3.306844 5.081803 5.416426 6.103680 4.716110 6.109834 0.000000 3.810743 3.380718 3.403808 2.290614 4.710373 2.217572 1.091084 4.766592 3.116498 5.784097 5.146589 5.786402 4.500706 2.890275 0.000000 3.724361 3.441094 2.186369 4.533146 3.992911 3.045439 4.324151 1.095595 5.810111 3.474723 5.424868 2.200588 6.154249 3.188721 5.257429 0.000000 6.668458 3.444005 4.536208 2.189899 3.995343 4.313509 3.032656 5.812699 1.095630 5.428148 3.472436 6.157060 2.195625 5.555713 3.105504 6.721258 0.000000 7.504669 3.425394 3.953914 4.705031 2.204370 5.400514 5.743078 3.481568 5.040958 1.096257 2.879468 2.172264 4.267532 6.506669 6.806103 4.366946 6.122421 0.000000 8.290980 3.423364 4.695374 3.960380 2.203734 5.738545 5.391536 5.038469 3.480182 2.878868 1.096355 4.265061 2.172812 7.122348 6.239989 6.120759 4.362845 2.740791 0.000000 6.177233 3.858579 3.420705 5.279938 3.452354 4.829659 5.739652 2.184333 6.171011 2.162080 4.737284 1.095547 5.916721 5.461900 6.814435 2.505457 7.243734 2.486378 5.001123 0.000000 8.328782 3.857775 5.274138 3.425815 3.453502 5.728543 4.814547 6.169207 2.183404 4.738096 2.162504 5.915528 1.095604 7.136642 5.289449 7.240789 2.500195 5.001409 2.485087 6.871664 0.000000 1.2420046 0.6313972 0.4185959 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 25515 LenC2= 4567 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.22D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -553.399423659333 -553.452342230969 -0.052918571636 -553.498743916208 -0.046401685239 -553.160350967690 0.338392948518 -553.515045839108 -0.354694871418 -553.549983497404 -0.034937658296 -553.551431198116 -0.001447700713 -553.551544229674 -0.000113031558 -553.551553936565 -0.000009706891 -553.551556964715 -0.000003028149 -553.551537910969 0.000019053746 -553.551537836448 0.000000074521 -553.551538017814 -0.000000181366 -553.551538073550 -0.000000055736 -553.551538082055 -0.000000008506 -553.551538082903 -0.000000000847 -553.551538082931 -0.000000000029 -553.551538082934 -0.000000000003 -553.551538083 18 5.518338382270e+02 -2.794689047388e+03 9.348094524019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18903954e+00 4.47826322e-02 -1.83610187e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.081765220 0.008655060 -0.000013882 -0.024505903 0.016047367 -0.000003279 0.035071825 0.028571871 0.000008043 0.004847900 -0.047156253 0.000002541 0.000928961 0.000253285 -0.000011093 0.026467918 0.024909140 0.000000506 -0.021540546 -0.040386454 -0.000016696 0.016499031 0.003044432 -0.000004446 0.002265055 -0.015318591 0.000016597 0.003811992 0.022752161 -0.000000443 -0.016382149 -0.014485399 0.000013202 -0.021021952 0.005276493 0.000004047 -0.015189908 0.013486101 -0.000012918 -0.068410035 -0.004116046 0.000022125 0.005613818 -0.007033548 0.000004208 0.006557491 0.003722993 -0.000003503 -0.000374943 -0.007472906 -0.000002060 -0.005471171 0.003759225 -0.000001922 -0.005969706 0.002824185 -0.000000877 -0.000131055 0.005195652 0.000001678 -0.004831847 -0.002528767 -0.000001826 0.081765220 0.019014741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.568513305955 -553.568933524869 -0.000420218914 -553.568934240203 -0.000000715334 -553.568936249464 -0.000002009261 -553.568941165313 -0.000004915849 -553.568943753586 -0.000002588273 -553.568913551432 0.000030202154 -553.568913682942 -0.000000131510 -553.568913599719 0.000000083223 -553.568913702274 -0.000000102555 -553.568913705205 -0.000000002931 -553.568913705459 -0.000000000254 -553.568913705502 -0.000000000043 -553.568913705517 -0.000000000016 -553.568913706 14 5.506886920263e+02 -2.765099443691e+03 9.207009013479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O 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 -14.014888 -9.954095 -9.949001 -9.938112 -9.936461 -9.935921 -9.935728 -9.934744 -9.934251 -9.932518 -9.932479 -9.931221 -9.929492 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0.00006 0.43354 -0.21262 0.48248 0.06645 -0.00031 0.00031 -1.00208 -1.28056 -0.36730 -0.00513 -0.95690 0.00015 -0.00012 0.02954 1.71697 0.54946 -0.94969 1.30368 1.18323 -0.00904 -1.75249 -0.36831 -0.77813 -0.44462 -1.18040 0.07962 1.15715 -0.05057 -0.36185 0.34561 -0.83756 1.09254 -0.40324 0.29235 0.40458 0.00918 0.13000 0.01887 0.22104 -2.67901 1.65089 -0.17235 -2.13753 0.86706 0.31024 0.15323 -0.64227 -0.06097 2.62043 -1.62365 -0.03719 -0.07184 0.03296 0.05000 -0.04445 0.01271 -0.02385 -0.00309 0.05068 0.07359 -0.00127 -0.05902 0.01120 0.02548 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.16044 0.82963 0.95085 0.77898 1.05923 0.81223 0.83027 0.16370 0.21433 0.23476 1.17423 0.81363 0.74480 0.49758 0.92789 0.91963 0.80533 0.04655 0.11286 0.22881 1.17434 0.81373 0.75585 0.43546 0.89924 0.92729 0.78374 -0.11838 -0.11123 0.21390 1.17433 0.81379 0.75770 0.39278 0.91521 0.92296 0.77829 -0.15361 -0.22789 0.21481 1.17433 0.81384 0.75737 0.42104 0.92648 0.92348 0.77075 -0.28373 -0.21258 0.20061 1.17429 0.81398 0.74981 0.39392 0.87236 0.91842 0.83468 -0.06846 -0.23484 0.23514 1.17442 0.81396 0.75177 0.61569 0.89469 0.94434 0.74752 0.19177 0.21498 0.23482 1.17441 0.81401 0.75542 0.58253 0.94123 0.92764 0.72814 0.17979 0.04116 0.22589 1.17442 0.81402 0.75538 0.58251 0.91503 0.95216 0.72825 0.06577 0.20181 0.23437 1.17441 0.81402 0.75526 0.56362 0.94011 0.91572 0.74142 0.19185 0.08293 0.24392 1.17442 0.81401 0.75634 0.56173 0.93441 0.92349 0.73650 0.13982 0.13258 0.24235 1.17442 0.81416 0.75641 0.51685 0.90351 0.94167 0.75435 -0.05619 0.15291 0.24808 1.17442 0.81416 0.75640 0.51633 0.92512 0.91986 0.75566 0.09087 0.01262 0.24764 1.17457 0.81359 0.78469 0.31212 0.95481 0.78977 0.79206 0.14461 0.28153 0.20794 0.51136 0.21281 0.51267 0.22588 0.51452 0.23027 0.51404 0.24151 0.51399 0.24146 0.51468 0.25544 0.51485 0.25588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C H H H H H H H -0.034405 -0.271311 0.226064 0.411620 0.508412 0.310706 -0.583942 -0.370224 -0.423718 -0.423264 -0.415651 -0.206174 -0.213082 -0.255673 0.275829 0.261450 0.255215 0.244442 0.244557 0.229872 0.229276 0.00000 -2.24354270e+00 2.30613022e-02 7.25087610e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7025 0.0586 0.0002 5.7028 -92.8111 -63.8005 -84.7182 1.0648 0.0027 -0.0001 -12.3678 16.6427 -4.2749 1.0648 0.0027 -0.0001 -155.0012 -0.1956 0.0138 -3.8610 2.7036 0.0090 7.8207 -1.1254 0.0026 -0.0001 -2673.6015 -1014.7334 -93.7234 14.7515 0.0252 -3.3908 0.0021 -0.0336 0.0044 -500.3791 -404.9245 -240.9664 0.0009 -0.0046 -5.9456 0 -553.5689137 4.781E-9 2.811E-5 -9.1951898,12.3734719,-3.1782821,0.7916879,0.0020027,-0.0001055 C01 [X(C13H7N1)] -2.2435427 0.0230613 0.0000725 @ -0.000094893 -0.000026389 0.000018660 -0.000014614 0.000043811 -0.000001230 0.000014150 -0.000004409 0.000003395 0.000035280 -0.000046583 -0.000003757 0.000069920 -0.000053725 -0.000000082 0.000014696 0.000003746 0.000010965 -0.000062849 -0.000015666 0.000006641 0.000004452 -0.000028324 0.000001223 0.000010507 0.000018984 -0.000001516 -0.000002875 0.000029130 0.000000435 -0.000030056 -0.000005758 -0.000000445 -0.000030891 0.000025895 -0.000000321 -0.000030390 0.000017479 0.000001172 0.000101490 0.000049251 -0.000035811 0.000012052 -0.000001650 0.000000705 0.000004640 0.000020691 -0.000000051 -0.000012042 -0.000013803 0.000000086 -0.000010853 -0.000009140 -0.000000033 0.000003399 0.000010353 0.000000011 0.000012918 -0.000001907 -0.000000213 0.000005960 -0.000011987 0.000000167 170.14579999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000148311 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C13H7N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22317.inp" -scrdir="/scratch/" chk=000148311-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 000148311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000026 0.000708 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.467467e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.1409017766 154 364 154 46 46 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 21 21 21 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 0 170.14579999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872996 0.000000 3.669683 1.425409 0.000000 4.906315 1.431072 2.347107 0.000000 6.157106 1.411987 2.511952 2.520890 0.000000 2.622532 2.323520 1.488793 2.332114 3.695361 0.000000 3.645302 2.324794 2.348795 1.470590 3.694773 1.401003 0.000000 4.134311 2.429214 1.399394 3.652857 2.897803 2.674793 3.734984 0.000000 6.254024 2.430219 3.651397 1.403264 2.900343 3.722508 2.659671 4.846129 0.000000 6.431600 2.420436 2.857967 3.780508 1.439711 4.306410 4.707150 2.495224 4.332520 0.000000 7.285885 2.417923 3.770894 2.864378 1.439261 4.700875 4.297016 4.329296 2.494614 2.586013 0.000000 5.573795 2.763037 2.436394 4.185469 2.463039 3.901519 4.701817 1.439549 5.090538 1.405931 3.832645 0.000000 7.306787 2.762170 4.179436 2.441332 2.465339 4.691003 3.886948 5.089090 1.437354 3.835159 1.407441 4.918786 0.000000 1.198288 3.699222 2.581210 3.718938 5.017827 1.424469 2.523766 3.306845 5.081804 5.416426 6.103681 4.716111 6.109834 0.000000 3.810743 3.380718 3.403808 2.290613 4.710372 2.217573 1.091084 4.766592 3.116498 5.784097 5.146589 5.786402 4.500706 2.890275 0.000000 3.724361 3.441093 2.186368 4.533145 3.992910 3.045438 4.324151 1.095594 5.810111 3.474722 5.424867 2.200588 6.154248 3.188721 5.257428 0.000000 6.668458 3.444005 4.536208 2.189900 3.995343 4.313509 3.032656 5.812700 1.095631 5.428149 3.472437 6.157061 2.195626 5.555713 3.105504 6.721258 0.000000 7.504669 3.425394 3.953914 4.705032 2.204371 5.400514 5.743079 3.481568 5.040959 1.096257 2.879468 2.172264 4.267532 6.506670 6.806103 4.366945 6.122422 0.000000 8.290981 3.423364 4.695374 3.960381 2.203735 5.738546 5.391536 5.038469 3.480183 2.878868 1.096355 4.265061 2.172812 7.122349 6.239989 6.120758 4.362846 2.740792 0.000000 6.177232 3.858579 3.420704 5.279938 3.452353 4.829658 5.739652 2.184332 6.171011 2.162079 4.737284 1.095547 5.916720 5.461900 6.814435 2.505457 7.243735 2.486378 5.001123 0.000000 8.328782 3.857775 5.274139 3.425816 3.453502 5.728543 4.814547 6.169207 2.183404 4.738097 2.162504 5.915528 1.095605 7.136642 5.289449 7.240789 2.500195 5.001410 2.485088 6.871664 0.000000 C13H7N 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 0 170.14579999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s5;s5;s8s10;s9s11;s1s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2420043 0.6313972 0.4185958 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= 25515 LenC2= 4567 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.22D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -553.439011658549 -553.482575907270 -0.043564248721 -553.492555442108 -0.009979534838 -553.285631044429 0.206924397679 -553.551752182002 -0.266121137573 -553.567949340773 -0.016197158771 -553.568789075798 -0.000839735025 -553.568886653924 -0.000097578125 -553.568896053759 -0.000009399835 -553.568898948141 -0.000002894382 -553.568913626838 -0.000014678697 -553.568913338065 0.000000288773 -553.568913792180 -0.000000454116 -553.568913851017 -0.000000058837 -553.568913863784 -0.000000012767 -553.568913865138 -0.000000001354 -553.568913865271 -0.000000000133 -553.568913865268 0.000000000002 -553.568913865278 -0.000000000010 -553.568913865 19 5.506886968962e+02 -2.765099414456e+03 9.207009019176e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096340. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.53D-15 1.52D-09 XBig12= 9.34D+02 1.78D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.53D-15 1.52D-09 XBig12= 2.82D+02 3.85D+00. 63 vectors produced by pass 2 Test12= 7.53D-15 1.52D-09 XBig12= 2.17D+00 2.66D-01. 63 vectors produced by pass 3 Test12= 7.53D-15 1.52D-09 XBig12= 9.74D-04 4.99D-03. 57 vectors produced by pass 4 Test12= 7.53D-15 1.52D-09 XBig12= 3.53D-07 1.43D-04. 14 vectors produced by pass 5 Test12= 7.53D-15 1.52D-09 XBig12= 4.41D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 7.53D-15 1.52D-09 XBig12= 4.69D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.715 -10.887 173.255 0.002 0.001 53.757 554.079 -63.436 430.928 -0.001 0.004 80.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.200S 2017-07-23T04:12:29.000+02:00 -14.01489 -9.95409 -9.94900 -9.93811 -9.93646 -9.93592 -9.93573 -9.93474 -9.93425 -9.93252 -9.93248 -9.93122 -9.92949 -9.91368 -0.84217 -0.83026 -0.77552 -0.76794 -0.69771 -0.68641 -0.67615 -0.61335 -0.58656 -0.56224 -0.54463 -0.48826 -0.48102 -0.46022 -0.43419 -0.42553 -0.40401 -0.39364 -0.38758 -0.37939 -0.36861 -0.34903 -0.33784 -0.32486 -0.31522 -0.31232 -0.30057 -0.29451 -0.29030 -0.24511 -0.22922 -0.21428 -0.12847 -0.06066 -0.04685 -0.01778 -0.01509 0.02357 0.08057 0.08937 0.09460 0.09844 0.10381 0.11428 0.12048 0.12476 0.13307 0.15867 0.16198 0.17775 0.19186 0.19565 0.21329 0.22038 0.24148 0.24276 0.24826 0.26680 0.26872 0.27575 0.28718 0.30723 0.31107 0.31564 0.32213 0.32296 0.32558 0.33055 0.33562 0.34708 0.34828 0.35713 0.37223 0.38150 0.38884 0.39151 0.39491 0.40417 0.41286 0.41663 0.42157 0.44343 0.45007 0.45885 0.49025 0.49074 0.49783 0.51327 0.55667 0.56318 0.57400 0.58409 0.59690 0.61107 0.62139 0.63294 0.63922 0.65479 0.67573 0.70485 0.75038 0.77020 0.77992 0.82290 0.84866 0.88514 0.89652 0.93233 0.94223 0.96637 0.98041 0.98709 1.00422 1.06226 1.09920 1.11728 1.13757 1.15876 1.17369 1.21560 1.22503 1.24597 1.32872 1.36283 1.40990 1.43357 22.22212 22.46546 22.48809 22.56261 22.57885 22.59117 22.62471 22.65010 22.68304 22.70814 22.71784 22.75648 22.81177 31.49512 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 N C C C C C C C C C C C C C H H H H H H H -0.034412 -0.271393 0.226075 0.411674 0.508449 0.310665 -0.583951 -0.370220 -0.423722 -0.423263 -0.415653 -0.206185 -0.213078 -0.255648 0.275832 0.261449 0.255221 0.244444 0.244563 0.229877 0.229276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.034412 -0.271393 0.226075 0.411674 0.508449 0.310665 -0.308119 -0.108772 -0.168501 -0.178819 -0.171090 0.023693 0.016199 -0.255648 0.00000 2.24193038e+00 8.78400050e-02 -7.22280334e-05 2.23715470e+02 -1.08870987e+01 1.73254619e+02 2.46949483e-03 9.08801360e-04 5.37565731e+01 -10.6184 -0.0009 -0.0004 0.0005 3.0287 3.9620 93.8086 116.9151 170.4725 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 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 93.8076 116.9151 170.4720 212.8509 255.3208 367.3154 377.3137 407.8789 456.3462 464.3134 511.0503 522.9107 559.2381 593.5707 611.5974 638.7419 680.9078 687.3654 770.4559 774.2223 783.3273 799.1775 847.6281 878.2029 929.4102 939.0125 953.3948 986.2735 993.7098 1023.6708 1043.5039 1073.5532 1144.1149 1170.4293 1193.8296 1206.4335 1235.5268 1274.2684 1295.8034 1367.3779 1407.3245 1414.8140 1464.2517 1469.7253 1487.0131 1502.8035 1597.8235 1625.1720 1630.1849 2166.4468 3129.7758 3131.5685 3141.5739 3144.2178 3161.8360 3163.1937 3202.1582 7.3491 8.9836 4.0112 3.7914 5.3236 4.2274 6.1424 7.0754 3.1746 6.2713 6.4378 6.7870 7.1447 3.1536 6.0629 3.7339 6.5344 2.8380 4.8685 1.3034 1.8094 5.2525 2.3539 1.6788 1.4238 1.4658 6.5771 1.3760 1.3885 2.7848 1.9051 2.8991 1.7675 1.2450 1.3992 1.4852 1.7219 2.5270 3.5109 3.0967 3.6509 1.8522 6.6945 3.9782 3.8639 6.4681 6.8257 7.9112 7.7905 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