Gaussian 09 GINC-KIMIK2075 CBGUSER 000279091 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8370.inp" -scrdir="/scratch/" chk=000279091.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000279091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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 1 1 1 2 2 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 3 6 20 3 7 5 6 7 8 9 10 11 12 14 13 15 12 16 13 17 18 19 1.366 1.4252 1.0209 1.2447 1.441 1.4144 1.4407 1.4373 1.4305 1.4294 1.381 1.3787 1.3753 1.0877 1.3775 1.089 1.4223 1.0849 1.4215 1.0894 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 1 5 5 6 4 4 8 1 1 4 2 2 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 1 1 1 2 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 6 20 20 7 2 6 7 7 8 9 9 4 10 10 4 11 11 12 14 14 13 15 15 12 16 16 13 17 17 10 18 18 11 19 19 121.9077 116.9374 121.1546 122.3205 123.4363 119.8814 120.23 119.8886 118.3089 117.8781 123.813 115.4145 123.7646 120.8208 117.0324 122.1779 120.7897 120.4851 118.6434 120.8715 120.7601 118.5793 120.6605 118.5816 122.0204 119.398 118.6504 120.9958 120.3538 121.9222 120.2263 117.8515 121.6917 120.1809 118.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 20 3 3 20 20 7 3 3 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 2 2 4 4 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 6 6 6 6 3 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 2 2 4 10 4 10 1 4 11 8 9 8 9 1 10 1 10 2 11 2 11 12 14 12 14 13 15 13 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 8 18 8 18 9 19 9 19 -0.0754 -179.8568 0.0594 -179.9691 179.8317 -0.1968 0.0462 -0.0064 179.9795 -0.0077 179.9938 179.9916 -0.0069 179.9781 0.0057 -0.0212 -179.9936 179.9962 0.0101 -0.0044 -179.9905 0.001 -179.9993 179.9994 -0.0009 -0.0015 179.9947 -179.9999 -0.0036 -179.967 0.0342 0.003 -179.9958 -179.9901 0.012 -0.0048 179.9974 0.0079 -179.9963 -179.9917 0.0041 0.0069 -179.9921 -179.9892 0.0118 -0.0099 179.9942 179.9889 -0.007 -0.0037 179.9953 179.9941 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4089 LenP2D= 14841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01464 0.01503 0.01622 0.01723 0.01775 0.01786 0.01849 0.01946 0.01968 0.01989 0.02075 0.02077 0.02094 0.02135 0.02178 0.02208 0.02232 0.13636 0.15999 0.16000 0.16000 0.16000 0.16007 0.16111 0.22048 0.22200 0.23190 0.23267 0.24129 0.24350 0.24942 0.28313 0.32754 0.34622 0.34647 0.34855 0.34932 0.35056 0.35130 0.35600 0.37833 0.38438 0.39808 0.39935 0.41353 0.42353 0.42813 0.44246 0.45856 0.47688 0.48175 0.49013 0.49984 0.76833 RFO step: Lambda=-5.33681081D-06. 1 2 0.00057430 0.00000029 0.00000031 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.67077 2.66486 1.92742 2.47220 2.72699 2.71570 2.71050 2.71297 2.71488 2.71464 2.64826 2.64931 2.64493 2.06978 2.64899 2.07100 2.70003 2.06970 2.69517 2.06671 2.07033 2.06985 2.20324 1.95192 2.12803 2.10071 2.07199 2.09750 2.10994 2.07574 2.06216 2.05138 2.16964 2.00069 2.17042 2.11207 2.11400 2.07026 2.09893 2.09998 2.08171 2.10149 2.10859 2.07613 2.09847 2.06790 2.11268 2.10261 2.07931 2.07978 2.12409 2.12675 2.08726 2.06917 2.11822 2.08802 2.07695 0.00002 3.14140 0.00000 -3.14154 -3.14136 0.00029 -0.00005 0.00006 -3.14154 0.00002 -3.14157 -3.14157 0.00003 -3.14158 -0.00004 0.00001 3.14155 3.14155 -0.00004 -0.00004 3.14156 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14157 -3.14159 0.00002 3.14157 -0.00005 0.00004 -3.14158 -3.14157 0.00001 0.00002 -3.14159 0.00001 3.14158 -3.14159 -0.00001 -0.00002 3.14158 3.14155 -0.00003 -0.00003 3.14159 -3.14159 0.00002 0.00001 -3.14159 -3.14157 0.00002 0.00072 -0.00039 -0.00002 -0.00078 -0.00093 -0.00008 0.00016 0.00047 0.00013 -0.00016 0.00001 0.00001 -0.00024 -0.00003 0.00009 -0.00005 -0.00008 -0.00006 -0.00022 0.00000 0.00000 -0.00002 -0.00054 0.00040 0.00014 -0.00011 0.00063 -0.00010 -0.00003 0.00013 0.00004 -0.00008 0.00004 -0.00009 0.00009 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00010 -0.00006 -0.00004 0.00003 -0.00002 -0.00001 -0.00011 -0.00006 0.00017 0.00003 -0.00004 0.00001 0.00011 -0.00011 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 -0.00019 0.00007 0.00000 -0.00022 0.00015 0.00000 -0.00003 0.00012 0.00005 0.00008 -0.00003 -0.00009 0.00006 0.00003 0.00001 0.00003 0.00007 0.00006 0.00013 0.00002 0.00001 0.00002 -0.00003 0.00025 -0.00022 -0.00022 0.00029 -0.00007 0.00002 0.00005 0.00005 -0.00001 -0.00004 -0.00010 0.00002 0.00009 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00008 -0.00002 -0.00003 0.00005 -0.00001 0.00007 -0.00006 0.00000 0.00014 -0.00014 -0.00004 0.00011 -0.00007 0.00002 0.00008 -0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00181 -0.00086 -0.00011 -0.00032 -0.00267 -0.00002 0.00061 0.00087 0.00023 -0.00059 0.00019 0.00031 -0.00067 -0.00013 0.00015 -0.00018 -0.00033 -0.00030 -0.00080 -0.00006 0.00001 -0.00010 -0.00174 0.00097 0.00078 0.00012 0.00122 -0.00017 -0.00021 0.00038 0.00012 -0.00024 0.00012 0.00032 0.00002 -0.00034 -0.00029 0.00009 0.00020 0.00001 0.00042 -0.00043 0.00039 -0.00015 -0.00024 0.00028 -0.00038 0.00010 -0.00043 -0.00086 0.00129 0.00010 -0.00046 0.00036 0.00028 -0.00072 0.00044 0.00001 0.00013 -0.00002 -0.00005 -0.00015 -0.00018 0.00002 -0.00005 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00005 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00162 -0.00079 -0.00011 -0.00054 -0.00252 -0.00001 0.00059 0.00099 0.00028 -0.00051 0.00016 0.00021 -0.00060 -0.00010 0.00016 -0.00015 -0.00026 -0.00025 -0.00067 -0.00004 0.00002 -0.00008 -0.00177 0.00122 0.00055 -0.00010 0.00151 -0.00024 -0.00018 0.00042 0.00018 -0.00025 0.00008 0.00021 0.00004 -0.00025 -0.00028 0.00008 0.00019 -0.00001 0.00035 -0.00034 0.00037 -0.00018 -0.00019 0.00027 -0.00030 0.00003 -0.00043 -0.00072 0.00116 0.00006 -0.00035 0.00030 0.00030 -0.00064 0.00034 0.00000 0.00013 -0.00001 -0.00004 -0.00016 -0.00019 0.00003 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 2.67240 2.66407 1.92731 2.47166 2.72447 2.71569 2.71109 2.71396 2.71517 2.71413 2.64842 2.64952 2.64433 2.06968 2.64915 2.07085 2.69977 2.06945 2.69450 2.06667 2.07035 2.06977 2.20147 1.95314 2.12858 2.10060 2.07350 2.09726 2.10976 2.07617 2.06234 2.05113 2.16972 2.00091 2.17046 2.11182 2.11372 2.07034 2.09912 2.09997 2.08206 2.10115 2.10896 2.07595 2.09827 2.06817 2.11237 2.10264 2.07888 2.07906 2.12525 2.12681 2.08691 2.06946 2.11852 2.08737 2.07729 0.00002 3.14154 -0.00001 -3.14158 -3.14151 0.00010 -0.00002 0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00001 -3.14159 -0.00002 0.00000 3.14157 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14158 3.14158 0.00000 3.14159 -0.00002 0.00002 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00002 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000180 0.002732 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.176584e-06 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 1 1 1 2 2 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 3 6 20 3 7 5 6 7 8 9 10 11 12 14 13 15 12 16 13 17 18 19 1.4133 1.4102 1.0199 1.3082 1.4431 1.4371 1.4343 1.4356 1.4367 1.4365 1.4014 1.402 1.3996 1.0953 1.4018 1.0959 1.4288 1.0952 1.4262 1.0937 1.0956 1.0953 -DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 3 3 6 3 1 5 5 6 4 4 8 1 1 4 2 2 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 1 1 1 2 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 6 20 20 7 2 6 7 7 8 9 9 4 10 10 4 11 11 12 14 14 13 15 15 12 16 16 13 17 17 10 18 18 11 19 19 126.2362 111.8368 121.927 120.3617 118.7162 120.1781 120.8905 118.9314 118.153 117.5356 124.3114 114.6314 124.3558 121.0128 121.1232 118.6169 120.2599 120.3201 119.2732 120.4068 120.8131 118.9537 120.2332 118.4821 121.0474 120.4705 119.136 119.1626 121.7014 121.8539 119.5915 118.5546 121.365 119.6345 119.0005 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 20 3 3 20 20 7 3 3 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 2 2 4 4 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 6 6 6 6 3 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 2 2 4 10 4 10 1 4 11 8 9 8 9 1 10 1 10 2 11 2 11 12 14 12 14 13 15 13 15 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 8 18 8 18 9 19 9 0.0013 179.989 0.0 -179.9968 -179.9867 0.0166 -0.0029 0.0034 -179.9967 0.0011 -179.9986 -179.9984 0.0018 -179.999 -0.0022 0.0005 179.9974 179.9974 -0.0024 -0.0022 -180.002 -0.0003 179.9999 -180.0006 -0.0004 0.0 -179.9989 180.0003 0.0014 179.9989 -0.0028 0.0023 -179.9993 180.0013 0.0006 0.0011 180.0004 0.0005 179.9993 -179.9997 -0.0008 -0.0013 179.9993 179.9976 -0.0019 -0.0015 179.9996 -179.9998 0.0013 0.0007 -179.9998 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.299731 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1.90458 -2.02711 -0.77842 -0.53918 -0.28426 -0.38387 0.21180 0.37787 -0.03723 0.38387 -0.46314 0.17907 0.13350 -0.66081 0.14605 -0.10552 0.10913 -0.40626 0.68145 -0.42066 -0.54296 -0.19812 -0.01686 0.01487 -0.01807 -0.01416 0.00463 0.01337 0.01291 -0.04508 -0.00998 0.00295 -0.05324 0.04101 0.00787 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 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 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 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 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 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 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 1.15919 0.83103 0.83052 0.74815 0.93166 0.98432 1.17381 0.14809 0.20965 0.45696 1.15988 0.83001 0.90820 0.75495 1.11503 0.91077 0.86744 0.25038 0.02432 0.26692 1.16009 0.82989 0.92772 0.75523 1.04648 0.94795 0.83647 0.20504 0.06987 0.24531 1.17425 0.81372 0.74969 0.49775 0.93966 0.91339 0.78745 -0.03362 -0.02196 0.22325 1.17432 0.81380 0.75868 0.41614 0.92174 0.93188 0.77114 -0.33629 -0.16212 0.20031 1.17432 0.81392 0.76328 0.28594 0.85455 0.92859 0.81084 -0.08565 -0.16087 0.19921 1.17433 0.81385 0.76389 0.35764 0.85244 0.94141 0.80697 0.04239 -0.06993 0.22700 1.17431 0.81404 0.74859 0.53979 0.92710 0.92886 0.78670 0.15449 0.15983 0.25204 1.17433 0.81401 0.75141 0.54411 0.94862 0.91466 0.77100 0.20854 0.09632 0.24553 1.17425 0.81417 0.74146 0.53924 0.90551 0.93542 0.82098 0.08727 0.17164 0.26310 1.17432 0.81409 0.74971 0.55074 0.94301 0.92233 0.77311 0.12434 0.09650 0.23148 1.17439 0.81413 0.75643 0.50917 0.92840 0.93798 0.75170 0.07437 0.00198 0.23913 1.17439 0.81413 0.75604 0.51366 0.92015 0.94933 0.75022 -0.07000 0.14432 0.24194 0.51858 0.23663 0.51820 0.23653 0.51787 0.24388 0.51277 0.22535 0.51776 0.25371 0.51751 0.25010 0.48943 0.18030 -3.3572 1.2166 -0.0040 3.5709 -80.6575 -56.6158 -78.6362 0.1644 -0.0061 -0.0126 -8.6877 15.3541 -6.6664 0.1644 -0.0061 -0.0126 -58.8410 17.9435 -0.0219 6.3374 -6.9901 -0.0120 8.5417 2.0258 -0.0502 -0.0212 -1342.7198 -1046.1215 -84.1107 -24.7634 -0.0291 25.4539 -0.1341 -0.0207 -0.0313 -382.5900 -241.3198 -255.5210 -0.0308 -0.0673 8.8201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.342145 0.000000 1.413312 1.308231 0.000000 2.394148 2.507019 2.848130 0.000000 3.728758 3.823135 4.284481 1.437086 0.000000 1.410182 2.875477 2.518389 1.434335 2.488953 0.000000 2.716697 1.443059 2.387959 1.435642 2.498942 2.471984 0.000000 4.242679 4.971936 5.148822 2.465252 1.436655 2.836092 3.791741 0.000000 4.848662 4.281447 5.081778 2.457147 1.436525 3.779388 2.838556 2.540523 0.000000 2.486570 4.276470 3.807335 2.468308 2.879081 1.401400 3.763920 2.472094 4.313856 0.000000 4.118162 2.446597 3.643106 2.460699 2.880004 3.758369 1.401955 4.315182 2.465823 4.927860 0.000000 3.760690 5.135014 4.949442 2.821907 2.460323 2.432102 4.257204 1.399639 3.801966 1.428795 5.127129 0.000000 4.993151 3.752741 4.825426 2.819817 2.468115 4.253940 2.438572 3.808215 1.401784 5.132803 1.426222 4.926841 0.000000 5.337805 5.952629 6.215631 3.458810 2.191451 3.931332 4.682971 1.095281 2.791559 3.462883 4.974410 2.170354 4.183680 0.000000 5.839438 5.377258 6.158622 3.451351 2.188363 4.669602 3.934444 2.786215 1.095928 4.971680 3.457437 4.175171 2.170974 2.589052 0.000000 2.771293 4.915238 4.183492 3.466579 3.974231 2.178687 4.649160 3.458735 5.409082 1.095238 5.899285 2.197288 6.200462 4.359721 6.051688 0.000000 4.730212 2.644478 3.949343 3.447466 3.973608 4.628195 2.157739 5.408448 3.461469 5.885510 1.093656 6.187348 2.206698 6.056719 4.367438 6.802707 0.000000 4.653725 6.199505 5.925080 3.917452 3.451892 3.417971 5.352647 2.161873 4.696637 2.176739 6.201173 1.095572 5.911441 2.495019 4.891631 2.507930 7.269333 0.000000 6.055152 4.623440 5.782922 3.915129 3.457740 5.349201 3.425238 4.699689 2.164054 6.205808 2.179121 5.909377 1.095320 4.896565 2.495210 7.280841 2.532109 6.846770 0.000000 1.019945 3.201209 2.027341 3.345997 4.599011 2.133111 3.731482 4.902876 5.800274 2.755857 5.131304 4.164242 6.007006 5.987855 6.755464 2.622190 5.703386 4.894789 7.072885 0.000000 1.1058321 1.0736851 0.5447608 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4086 LenP2D= 14798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.06D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.542098197312 -548.417305008212 0.124793189101 -548.695094814336 -0.277789806124 -548.730275765727 -0.035180951391 -548.738515911020 -0.008240145293 -548.746846285987 -0.008330374967 -548.747301495754 -0.000455209767 -548.747341389651 -0.000039893896 -548.747348232035 -0.000006842385 -548.747341357583 0.000006874452 -548.747341339506 0.000000018078 -548.747341619260 -0.000000279754 -548.747341652700 -0.000000033440 -548.747341660959 -0.000000008259 -548.747341661611 -0.000000000653 -548.747341661622 -0.000000000011 -548.747341661648 -0.000000000025 -548.747341661636 0.000000000012 -548.747341662 18 5.466648231124e+02 -2.714800113780e+03 9.001062920942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32083858e+00 4.78633977e-01 -1.56925848e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.039755210 -0.006266998 -0.000101269 0.005247362 -0.076014949 -0.000006713 0.042775879 0.069392933 -0.000010887 0.010146800 0.004753137 0.000011375 -0.010574205 -0.001910511 -0.000008779 0.014277509 -0.001372569 0.000055715 -0.006252601 0.027555635 0.000014740 -0.002858074 -0.015937177 0.000002528 -0.013375081 0.005509027 0.000001191 -0.009294791 0.003815250 -0.000010146 0.004389478 -0.011989621 0.000004405 -0.003889333 0.016646522 -0.000014367 0.011302285 -0.012440630 -0.000002823 -0.005060996 -0.001851179 0.000004142 -0.003967206 -0.002533393 -0.000004142 0.001768059 0.006975259 0.000008622 0.003773366 0.000652790 -0.000001392 -0.002871172 0.000727416 -0.000002247 -0.000926556 -0.002646916 0.000004884 0.005144488 -0.003064025 0.000055165 0.076014949 0.016731276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.757998138869 -548.758028629170 -0.000030490301 -548.758007362859 0.000021266311 -548.758035142336 -0.000027779477 -548.758037878147 -0.000002735811 -548.758037924043 -0.000000045895 -548.758037937497 -0.000000013455 -548.758037938033 -0.000000000536 -548.758037938091 -0.000000000058 -548.758037938107 -0.000000000016 -548.758037938100 0.000000000007 -548.758037938 11 5.461017584036e+02 -2.700713480093e+03 8.934214514269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -14.092778 -14.077252 -14.044103 -9.974575 -9.953288 -9.941642 -9.932222 -9.920937 -9.918945 -9.918208 -9.915784 -9.913036 -9.910669 -0.994816 -0.861343 -0.816051 -0.753840 -0.735874 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0.17348 -0.22274 0.02823 -0.18064 0.57645 0.12063 -0.22072 0.28150 -0.19591 -0.18796 -0.08771 0.01031 0.86448 0.02995 0.30505 0.33323 -0.29649 -0.02285 -0.05606 -0.02636 -0.29688 -0.56250 -0.24647 -0.22524 0.21943 0.00606 0.00506 -0.00267 0.00718 0.00073 -0.00395 -0.00854 0.00442 -0.00018 0.00211 -0.00860 -0.01518 0.00203 0.00001 -0.00017 0.00074 -0.00054 0.00027 0.00073 0.00005 0.00096 0.00019 -0.00010 -0.00019 0.00010 -0.00020 0.01411 0.01257 0.00148 -0.00359 -0.00332 -0.00639 0.01719 -0.02722 0.03262 -0.00069 0.06935 0.04619 0.02852 -0.01523 -0.07649 -0.01120 -0.00001 -0.07017 -0.02249 -0.04831 -0.00001 -0.01572 0.00000 0.01758 0.03359 -0.16082 0.00003 -0.00001 -0.00001 -0.03070 0.00001 -0.00004 -0.00005 0.00005 -0.00019 0.00127 1.56244 1.09963 0.06650 -0.23915 -0.40611 0.06373 0.00003 -0.26324 0.29070 0.09441 -0.63753 0.06229 0.16046 0.51544 0.70231 -0.30955 0.37910 0.00023 0.38783 -0.26230 0.00011 0.00004 -0.25317 0.13271 -0.13854 -0.00009 0.02239 0.02831 0.00007 0.27812 -0.10995 -0.01149 -0.00009 0.22051 0.29281 0.00003 -0.00006 0.10560 -0.07096 -0.13220 0.69583 0.08414 0.00012 0.42083 -0.00030 0.70405 -0.00008 -0.06664 -0.00019 -0.07731 -0.13075 -0.08305 0.04329 0.04503 -0.45742 0.00057 1.03292 -0.84036 0.57525 -0.60634 0.97526 -2.44609 -0.86062 0.43279 0.06029 0.44432 0.03977 0.47409 -0.00041 0.34524 0.55005 0.18865 0.32645 -0.35028 0.07929 -0.08206 -0.11397 -0.21009 0.62552 -0.29410 0.17327 -0.43712 -0.02081 0.00761 -0.01969 -0.02052 0.00774 0.01494 0.02122 -0.04039 0.00784 0.00011 -0.04466 0.01987 -0.01732 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 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 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 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 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 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 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 1.15922 0.83102 0.83070 0.76351 0.92933 0.98321 1.16229 0.14316 0.23138 0.46014 1.16003 0.82990 0.91473 0.80007 1.08747 0.89594 0.85119 0.24796 0.03271 0.28018 1.16039 0.82962 0.94658 0.81404 0.97823 0.92364 0.82932 0.20492 0.07238 0.26123 1.17427 0.81373 0.75002 0.50009 0.93188 0.91510 0.78355 -0.06603 -0.02563 0.21950 1.17436 0.81383 0.75767 0.43442 0.91210 0.92592 0.76971 -0.32558 -0.16698 0.20314 1.17433 0.81393 0.76388 0.28732 0.84983 0.93167 0.80880 -0.10093 -0.15681 0.19783 1.17435 0.81387 0.76237 0.38488 0.84954 0.93666 0.80414 0.02914 -0.04934 0.23195 1.17433 0.81407 0.74672 0.55862 0.92131 0.91721 0.78674 0.14861 0.15711 0.25869 1.17437 0.81404 0.75045 0.56331 0.93976 0.90856 0.76595 0.20477 0.08863 0.25043 1.17428 0.81420 0.74043 0.54951 0.89461 0.92749 0.82237 0.08562 0.16559 0.26835 1.17436 0.81410 0.75036 0.56095 0.94102 0.91168 0.76742 0.11852 0.09178 0.23543 1.17442 0.81415 0.75671 0.51888 0.92464 0.92836 0.74653 0.07319 0.00717 0.24337 1.17442 0.81415 0.75597 0.52357 0.91198 0.94474 0.74627 -0.05519 0.14235 0.24547 0.51484 0.24406 0.51490 0.24330 0.51329 0.25446 0.51080 0.22957 0.51560 0.25785 0.51543 0.25426 0.49139 0.18032 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C H H H H H H H -0.493980 -0.100190 -0.020361 0.003511 0.501420 0.430152 0.062448 -0.483423 -0.460267 -0.442450 -0.365618 -0.187444 -0.203734 0.241102 0.241797 0.232248 0.259637 0.226554 0.230308 0.328290 0.00000 -1.27098646e+00 4.63367216e-01 1.90855222e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2305 1.1778 0.0005 3.4385 -80.3001 -57.1386 -79.2059 0.4187 0.0012 0.0004 -8.0853 15.0763 -6.9910 0.4187 0.0012 0.0004 -59.3306 16.3840 0.0090 5.5097 -6.4755 0.0076 8.4299 2.0023 0.0059 0.0023 -1375.3142 -1059.3509 -85.3030 -22.0790 0.0327 28.3152 0.0180 0.0227 0.0207 -390.3692 -249.7732 -258.5352 0.0088 0.0113 9.6299 0 -548.7580379 5.614E-9 3.235E-4 -6.0111939,11.2088493,-5.1976555,0.3112614,0.0008742,0.0003324 C01 [X(C10H7N3)] -1.2709865 0.4633672 0.0001909 @ -0.000594589 0.000895909 0.000007830 -0.000479118 0.000310998 0.000001745 -0.000016930 -0.001651358 -0.000000482 -0.000293106 0.000044771 -0.000000523 0.000054260 -0.000135766 0.000000861 0.000365207 0.000178164 -0.000005948 0.001153711 0.000155437 -0.000000421 -0.000113354 0.000272468 0.000000594 -0.000029831 0.000157620 -0.000001180 -0.000107458 -0.000019669 0.000004152 -0.000162622 -0.000331525 -0.000000591 0.000073786 -0.000176833 -0.000001774 0.000258276 0.000181203 -0.000000043 0.000008203 0.000047096 0.000000124 0.000032118 0.000031004 0.000000961 0.000010291 -0.000059893 -0.000000585 0.000047087 0.000091551 -0.000000008 -0.000011812 -0.000012803 0.000000431 -0.000057577 0.000023720 -0.000000385 -0.000136540 -0.000002094 -0.000004758 162.12709999999998 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000279091 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8729.inp" -scrdir="/scratch/" chk=000279091-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 000279091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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| 0.001607 0.000321 0.004082 0.000912 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.788403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.4322125220 144 340 144 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.342146 0.000000 1.413312 1.308232 0.000000 2.394149 2.507019 2.848131 0.000000 3.728759 3.823134 4.284481 1.437086 0.000000 1.410182 2.875476 2.518389 1.434335 2.488953 0.000000 2.716697 1.443059 2.387959 1.435642 2.498942 2.471983 0.000000 4.242680 4.971936 5.148823 2.465252 1.436656 2.836093 3.791741 0.000000 4.848663 4.281446 5.081778 2.457147 1.436524 3.779388 2.838556 2.540523 0.000000 2.486570 4.276470 3.807335 2.468308 2.879082 1.401401 3.763919 2.472095 4.313856 0.000000 4.118162 2.446596 3.643106 2.460699 2.880003 3.758369 1.401954 4.315181 2.465823 4.927859 0.000000 3.760691 5.135014 4.949443 2.821906 2.460323 2.432102 4.257204 1.399639 3.801966 1.428795 5.127128 0.000000 4.993152 3.752741 4.825426 2.819817 2.468115 4.253940 2.438572 3.808216 1.401784 5.132803 1.426222 4.926841 0.000000 5.337805 5.952629 6.215631 3.458810 2.191451 3.931333 4.682971 1.095280 2.791558 3.462884 4.974409 2.170354 4.183680 0.000000 5.839439 5.377258 6.158623 3.451351 2.188363 4.669602 3.934444 2.786214 1.095928 4.971680 3.457438 4.175171 2.170974 2.589052 0.000000 2.771293 4.915239 4.183493 3.466580 3.974231 2.178687 4.649160 3.458736 5.409082 1.095238 5.899285 2.197288 6.200463 4.359721 6.051689 0.000000 4.730212 2.644477 3.949343 3.447466 3.973607 4.628194 2.157739 5.408447 3.461469 5.885510 1.093656 6.187347 2.206697 6.056719 4.367438 6.802707 0.000000 4.653726 6.199505 5.925080 3.917452 3.451892 3.417972 5.352647 2.161873 4.696637 2.176739 6.201173 1.095572 5.911442 2.495019 4.891631 2.507930 7.269333 0.000000 6.055152 4.623440 5.782922 3.915129 3.457740 5.349201 3.425238 4.699688 2.164054 6.205808 2.179121 5.909377 1.095319 4.896565 2.495210 7.280841 2.532110 6.846769 0.000000 1.019944 3.201209 2.027341 3.345997 4.599011 2.133111 3.731482 4.902876 5.800273 2.755857 5.131303 4.164242 6.007006 5.987855 6.755464 2.622190 5.703386 4.894789 7.072884 0.000000 C10H7N3 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 0 162.12709999999998 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1058322 1.0736850 0.5447608 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= 4278 NPrTT= 22449 LenC2= 4086 LenP2D= 14798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.06D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.549178313588 -548.584618253259 -0.035439939671 -548.666871356900 -0.082253103642 -548.040454927845 0.626416429055 -548.716207362105 -0.675752434259 -548.746382079679 -0.030174717574 -548.756830428361 -0.010448348682 -548.757923775025 -0.001093346664 -548.758083657919 -0.000159882894 -548.758098221544 -0.000014563625 -548.758099542565 -0.000001321022 -548.758041127446 0.000058415119 -548.758041095348 0.000000032098 -548.758041292541 -0.000000197193 -548.758041347117 -0.000000054576 -548.758041395150 -0.000000048033 -548.758041395978 -0.000000000828 -548.758041396066 -0.000000000088 -548.758041396079 -0.000000000014 -548.758041396078 0.000000000001 -548.758041396 20 5.461017768866e+02 -2.700713546988e+03 8.934215161831e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.98D-15 1.59D-09 XBig12= 7.35D+02 1.75D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.98D-15 1.59D-09 XBig12= 2.37D+02 3.45D+00. 60 vectors produced by pass 2 Test12= 6.98D-15 1.59D-09 XBig12= 1.68D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 6.98D-15 1.59D-09 XBig12= 8.06D-04 2.85D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.59D-09 XBig12= 1.85D-07 5.03D-05. 12 vectors produced by pass 5 Test12= 6.98D-15 1.59D-09 XBig12= 2.65D-11 5.82D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.59D-09 XBig12= 2.61D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.557 -4.408 157.396 0.001 -0.005 50.001 463.454 -31.640 390.306 0.005 -0.015 76.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.300S 2018-03-23T04:15:14.000+01:00 -14.09278 -14.07724 -14.04410 -9.97457 -9.95329 -9.94164 -9.93222 -9.92094 -9.91894 -9.91820 -9.91579 -9.91304 -9.91067 -0.99481 -0.86134 -0.81605 -0.75384 -0.73587 -0.69028 -0.66424 -0.63076 -0.59149 -0.57786 -0.53168 -0.52327 -0.48297 -0.47128 -0.44818 -0.42013 -0.41708 -0.40945 -0.39061 -0.36845 -0.35164 -0.34917 -0.33212 -0.33011 -0.31995 -0.28962 -0.27339 -0.26662 -0.23754 -0.21414 -0.17819 -0.10098 -0.06709 -0.05432 0.00863 0.04035 0.04415 0.08449 0.09950 0.10186 0.11764 0.13397 0.13464 0.14110 0.15551 0.15754 0.17314 0.19874 0.20469 0.21052 0.22075 0.24681 0.25181 0.25272 0.26801 0.28358 0.28730 0.30015 0.31263 0.31995 0.33660 0.33704 0.34166 0.34950 0.34995 0.36038 0.36917 0.38164 0.38695 0.38971 0.39273 0.40568 0.41876 0.42681 0.43359 0.44248 0.46080 0.47819 0.48727 0.50112 0.50360 0.53336 0.54880 0.56740 0.56742 0.58557 0.60765 0.61546 0.62759 0.64971 0.67401 0.68606 0.69610 0.74415 0.77491 0.80237 0.82383 0.83133 0.89824 0.92677 0.93101 0.94472 0.98614 0.98917 0.99716 1.06345 1.10592 1.12227 1.14631 1.15676 1.15970 1.23197 1.24645 1.29788 1.41454 1.42554 1.43000 1.46320 22.23379 22.47960 22.54679 22.57485 22.60619 22.64445 22.67275 22.69989 22.75050 22.78051 31.35317 31.46552 31.53339 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 N N N C C C C C C C C C C H H H H H H H -0.493965 -0.100187 -0.020377 0.003559 0.501064 0.430346 0.062396 -0.483425 -0.460150 -0.442595 -0.365494 -0.187447 -0.203681 0.241116 0.241798 0.232289 0.259626 0.226551 0.230300 0.328275 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 C C C C C C C C C C -0.165690 -0.100187 -0.020377 0.003559 0.501064 0.430346 0.062396 -0.242309 -0.218351 -0.210306 -0.105869 0.039104 0.026619 0.00000 -1.03902701e+00 -8.66411847e-01 1.91017772e-04 1.79556891e+02 -4.40778687e+00 1.57395774e+02 1.26651100e-03 -4.81477496e-03 5.00006277e+01 -4.7627 0.0004 0.0005 0.0007 4.3273 5.9049 136.2616 163.3683 213.0911 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 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 136.2580 163.3679 213.0908 252.0867 407.0560 418.4954 457.6537 470.2305 476.4286 483.5252 519.2935 575.7217 597.8614 623.8957 634.4327 663.4381 763.6377 771.6378 777.1626 797.8150 833.6344 848.9866 869.7738 913.5122 929.8110 970.0738 987.2848 1013.4537 1035.9970 1072.7340 1114.7104 1172.6852 1185.2385 1206.1503 1238.7982 1278.3324 1279.2085 1378.3048 1387.9491 1421.3953 1436.5264 1454.5476 1484.3804 1515.8022 1591.2590 1592.3707 1639.2031 3130.1391 3131.5837 3144.1233 3153.0485 3162.0112 3175.7965 3576.5968 6.3110 4.3004 5.1366 3.7252 5.0267 5.3522 4.3471 8.5814 3.7681 7.7805 3.8403 7.5900 6.9456 1.3259 3.3570 3.1049 1.4013 1.7653 5.5800 6.5788 2.2590 6.3643 1.5146 1.4672 7.0284 1.3310 1.3593 5.5458 3.0611 1.7999 2.3671 1.2498 1.2877 1.7413 2.0011 1.7866 4.6887 3.0489 5.7308 1.9898 4.5727 3.1749 1.9487 4.3225 5.7712 8.2257 7.2677 1.0859 1.0868 1.0920 1.0941 1.0992 1.0965 1.0793 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