Gaussian 09 GINC-KIMIK2022 CBGUSER 000258184 EM64L-G09RevD.01 22-Feb-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 200.11059999999992 0 1 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30911.inp" -scrdir="/scratch/" chk=000258184.chk nprocshared=4 mem=7GB #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 000258184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 5 5 14 8 14 18 9 14 15 21 15 9 10 11 12 16 13 17 13 19 20 1.2163 1.2361 1.2092 1.414 1.4221 1.0513 1.4589 1.4316 1.3756 1.0242 1.1584 1.424 1.4154 1.4195 1.385 1.1 1.3812 1.0985 1.4097 1.094 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 1 1 2 14 14 15 4 4 9 5 5 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 18 18 2 9 9 15 21 21 9 10 10 8 11 11 12 16 16 13 17 17 13 19 19 12 20 20 4 6 6 124.7479 115.9682 119.2839 122.9635 118.6895 118.347 119.9553 123.3488 116.6959 119.5734 121.7547 118.6719 124.0889 116.5105 119.4007 120.6819 119.8391 119.479 120.9054 118.3285 120.7662 120.7731 119.7408 119.4861 119.5671 120.5609 119.8721 125.8834 122.1703 111.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 6 6 15 15 7 7 3 3 -1 -2 181.2037 estimate D2E/DX2|estimate D2E/DX2 179.9997 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 14 14 18 18 8 8 18 18 1 1 2 2 15 15 21 21 4 4 10 10 4 4 9 9 5 5 8 8 8 8 16 16 9 9 17 17 10 10 19 19 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 10 9 10 3 6 3 6 8 11 8 11 3 4 3 4 5 11 5 11 12 16 12 16 13 17 13 17 13 19 13 19 12 20 12 20 11 20 11 20 -179.9865 0.0153 0.0123 -179.9859 -0.0169 -179.9768 179.9843 0.0244 179.9898 -0.0093 -0.0129 179.988 0.015 179.9766 -179.9747 -0.0131 0.0036 -179.9972 -179.9981 0.001 179.9972 -0.0041 -0.001 179.9977 179.999 -0.0007 -0.0002 -179.9999 0.0002 -179.9996 -179.9985 0.0017 -0.0006 179.9995 179.9991 -0.0007 0.0007 -179.9995 -179.9996 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 5253 NPrTT= 27828 LenC2= 4726 LenP2D= 16329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00913 0.01273 0.01273 0.01342 0.01400 0.01446 0.01502 0.01544 0.01736 0.01815 0.02014 0.02033 0.02092 0.02126 0.02156 0.02214 0.04888 0.04986 0.09867 0.13670 0.15270 0.16000 0.16001 0.16003 0.16040 0.19901 0.21552 0.22008 0.22618 0.23282 0.24016 0.24948 0.25019 0.26429 0.29752 0.33389 0.33874 0.34358 0.34825 0.35912 0.38104 0.39550 0.39966 0.40983 0.42572 0.43103 0.43503 0.43788 0.46908 0.48096 0.49895 0.56930 0.65379 0.87397 0.95657 1.00876 1.26873 RFO step: Lambda=-1.24084773D-05 EMin= 9.12895127D-03 1 2 3 0.00183530 0.00000376 0.00000000 0.00000314 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.42726 2.49110 2.36956 2.65131 2.64052 1.97334 2.77239 2.70331 2.56320 1.93565 2.25996 2.72503 2.69385 2.68264 2.65337 2.06232 2.64627 2.06485 2.68271 2.06936 2.06666 2.21740 1.94683 2.11895 2.11912 2.08330 2.08075 2.12018 2.10400 2.05901 2.08964 2.14257 2.05098 2.13937 2.02937 2.11445 2.10482 2.06640 2.11196 2.09620 2.06189 2.12509 2.11765 2.07407 2.09146 2.08227 2.09676 2.10416 2.22456 2.12900 1.92962 3.16384 3.14160 -3.14156 0.00007 0.00006 -3.14149 0.00040 3.14124 -3.14122 -0.00039 3.13928 -0.00223 0.00222 -3.13930 -0.00030 -3.14118 3.14122 0.00034 0.00006 3.14157 -3.14157 -0.00006 3.14158 0.00000 0.00003 -3.14155 3.14158 -0.00005 0.00007 -3.14156 0.00000 3.14159 3.14158 -0.00002 -0.00003 3.14157 -3.14159 0.00001 0.00000 3.14158 -3.14158 0.00000 -0.00013 0.00069 -0.00033 -0.00017 0.00044 -0.00048 0.00005 0.00038 0.00032 -0.00014 0.00108 -0.00010 -0.00025 -0.00022 0.00012 0.00000 -0.00011 0.00006 0.00031 0.00001 0.00001 0.00028 -0.00031 0.00003 -0.00040 0.00048 -0.00007 0.00020 -0.00011 -0.00009 -0.00014 0.00003 0.00011 -0.00035 0.00024 0.00011 -0.00011 -0.00003 0.00014 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00036 -0.00042 0.00078 -0.00026 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00022 0.00021 -0.00022 -0.00024 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00012 0.00129 -0.00007 -0.00045 0.00076 -0.00073 -0.00037 0.00064 0.00046 -0.00025 0.00071 0.00018 -0.00043 -0.00026 0.00022 -0.00001 -0.00021 0.00013 0.00064 0.00003 0.00002 0.00091 -0.00167 0.00075 -0.00176 0.00155 0.00023 0.00080 -0.00050 -0.00030 -0.00016 -0.00017 0.00033 -0.00048 0.00047 0.00001 -0.00026 -0.00034 0.00060 -0.00008 -0.00013 0.00021 -0.00006 0.00000 0.00006 0.00006 -0.00019 0.00013 -0.00116 -0.00128 0.00244 -0.00435 -0.00004 0.00001 -0.00003 0.00026 0.00022 -0.00103 0.00138 -0.00130 0.00111 0.00259 0.00258 -0.00208 -0.00208 0.00091 -0.00135 0.00129 -0.00097 0.00009 0.00009 0.00012 0.00012 -0.00004 -0.00002 -0.00008 -0.00006 -0.00010 -0.00003 -0.00010 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00012 0.00129 -0.00007 -0.00045 0.00076 -0.00073 -0.00037 0.00064 0.00046 -0.00025 0.00071 0.00018 -0.00043 -0.00026 0.00022 -0.00001 -0.00021 0.00013 0.00064 0.00003 0.00002 0.00091 -0.00167 0.00075 -0.00176 0.00155 0.00023 0.00080 -0.00050 -0.00030 -0.00016 -0.00017 0.00033 -0.00048 0.00047 0.00001 -0.00026 -0.00034 0.00060 -0.00008 -0.00013 0.00021 -0.00006 0.00000 0.00006 0.00006 -0.00019 0.00013 -0.00116 -0.00128 0.00244 -0.00435 -0.00004 0.00001 -0.00003 0.00026 0.00022 -0.00103 0.00139 -0.00130 0.00111 0.00259 0.00258 -0.00208 -0.00208 0.00091 -0.00135 0.00129 -0.00097 0.00009 0.00009 0.00012 0.00012 -0.00004 -0.00002 -0.00008 -0.00006 -0.00010 -0.00003 -0.00010 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00002 2.42738 2.49239 2.36949 2.65086 2.64127 1.97261 2.77202 2.70396 2.56366 1.93540 2.26067 2.72520 2.69342 2.68238 2.65359 2.06230 2.64606 2.06498 2.68335 2.06939 2.06668 2.21832 1.94517 2.11970 2.11736 2.08485 2.08098 2.12098 2.10349 2.05871 2.08948 2.14240 2.05131 2.13889 2.02984 2.11446 2.10456 2.06607 2.11256 2.09613 2.06176 2.12530 2.11759 2.07407 2.09152 2.08233 2.09657 2.10429 2.22341 2.12771 1.93206 3.15949 3.14156 -3.14155 0.00005 0.00032 -3.14127 -0.00063 -3.14056 3.14066 0.00073 -3.14132 0.00035 0.00013 -3.14138 0.00061 3.14065 -3.14067 -0.00063 0.00015 -3.14152 -3.14145 0.00006 3.14154 -0.00002 -0.00005 3.14157 3.14148 -0.00008 -0.00004 3.14159 0.00001 -3.14157 3.14157 -0.00001 -0.00001 -3.14158 3.14155 -0.00002 0.00002 3.14159 -3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001082 0.000228 0.009484 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.204274e-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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 5 5 14 8 14 18 9 14 15 21 15 9 10 11 12 16 13 17 13 19 20 1.2845 1.3182 1.2539 1.403 1.3973 1.0442 1.4671 1.4305 1.3564 1.0243 1.1959 1.442 1.4255 1.4196 1.4041 1.0913 1.4003 1.0927 1.4196 1.0951 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 8 8 14 1 1 2 14 14 15 4 4 9 5 5 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 18 18 2 9 9 15 21 21 9 10 10 8 11 11 12 16 16 13 17 17 13 19 19 12 20 20 4 6 6 127.0479 111.5452 121.4069 121.4168 119.3644 119.2183 121.4776 120.5501 117.9723 119.7274 122.7602 117.5124 122.5768 116.2743 121.1489 120.5976 118.3962 121.0062 120.1036 118.1377 121.7587 121.3325 118.8356 119.8319 119.305 120.1355 120.5595 127.4581 121.9825 110.5593 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008 A31 6 15 7 3 -1 181.2746 -DE/DX|=|-0.0003 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 14 14 18 18 8 8 18 18 1 1 2 2 15 15 21 21 4 4 10 10 4 4 9 9 5 5 8 8 8 8 16 16 9 9 17 17 10 10 19 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 10 9 10 3 6 3 6 8 11 8 11 3 4 3 4 5 11 5 11 12 16 12 16 13 17 13 17 13 19 13 19 12 20 12 20 11 20 11 -179.9983 0.0041 0.0035 -179.994 0.0231 -180.0201 180.0211 -0.0221 -180.1324 -0.1278 0.127 -179.8684 -0.0171 180.0234 -180.0212 0.0193 0.0037 -180.0011 -179.9986 -0.0035 179.9991 -0.0001 0.0015 180.0023 179.9992 -0.0028 0.0037 180.0018 0.0003 -180.0004 179.9994 -0.0012 -0.0019 -180.0014 180.0001 0.0007 -0.0001 179.9994 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.11059999999992 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.154814 0.000000 6.393688 4.940534 0.000000 4.152572 2.599796 2.345225 0.000000 1.216253 1.236096 5.206019 2.939566 0.000000 6.199235 4.218325 2.314094 2.365093 5.005432 0.000000 8.732400 6.736908 3.556044 4.777353 7.535262 2.533830 0.000000 3.621594 2.845357 2.942380 1.413997 2.546495 3.719310 5.998141 0.000000 2.304611 2.317054 4.355218 2.452443 1.458883 4.801904 7.225823 1.423954 0.000000 4.746033 4.253154 2.796297 2.471685 3.812245 4.379665 6.283069 1.415377 2.442319 0.000000 2.684064 3.569269 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-0.30318 -0.00308 -0.21124 0.02872 -0.00001 -0.03157 0.23363 -0.00036 -0.00042 0.20027 0.10074 -0.00227 -0.20044 -0.04790 -0.08978 -0.00068 -0.00004 -0.22410 -0.11132 0.16118 -0.00028 -0.26654 0.07065 -0.13489 -0.45846 -0.33986 -0.00040 0.80029 0.00027 -0.26380 0.59112 -0.00032 -0.61543 0.00928 1.30629 -1.81683 -1.66077 0.11525 -0.34891 0.17991 0.70861 0.28794 0.28773 -0.21269 0.34203 0.18345 0.20309 0.42526 -0.35181 0.02861 0.84634 -0.02166 -0.38982 -0.10732 0.82372 0.09846 0.37880 -0.29545 -0.24215 -0.08176 -0.07612 -0.00740 0.03793 0.04127 0.00012 -0.00793 0.00210 -0.01772 -0.00772 -0.01099 0.01554 0.01027 -0.00182 0.01187 -0.00867 -0.00710 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13260 0.85892 0.98331 0.91045 1.01562 1.28623 1.04788 0.21287 0.37008 0.34603 1.13254 0.85902 0.97173 0.92006 1.02380 1.26081 1.08288 0.21733 0.38695 0.39018 1.13244 0.85923 0.97417 0.83288 1.30137 1.06642 1.05040 0.41341 0.19416 0.37148 1.15912 0.83114 0.81822 0.76569 0.94055 1.01812 1.15821 0.13048 0.20777 0.48230 1.15948 0.83054 0.89932 0.56149 0.96445 1.03135 0.99039 0.02855 0.19033 0.29280 1.15909 0.83128 0.82303 0.69989 0.92434 0.98736 1.22386 0.13663 0.17431 0.48990 1.16041 0.82960 0.95256 0.73288 1.03951 0.80523 0.88459 0.15716 0.18778 0.23110 1.17439 0.81399 0.76909 0.30063 0.83844 0.93920 0.79719 -0.08267 -0.10457 0.18488 1.17425 0.81393 0.75626 0.37349 0.94791 0.77414 0.89205 -0.09786 -0.01648 0.23838 1.17431 0.81407 0.75225 0.55248 0.97644 0.89975 0.76956 0.07705 0.03576 0.22799 1.17437 0.81403 0.75658 0.55770 0.93299 0.94763 0.74130 0.11668 0.08132 0.21450 1.17442 0.81404 0.76014 0.54961 0.92536 0.95845 0.72274 -0.03653 0.14230 0.22466 1.17435 0.81414 0.75420 0.52564 0.94355 0.92249 0.76643 0.09751 -0.01598 0.23626 1.17444 0.81437 0.79492 0.11069 0.85079 0.86593 0.79257 0.10298 0.03580 0.13783 1.17439 0.81424 0.76842 0.18898 0.90421 0.85536 0.83170 0.14567 0.19564 0.17997 0.49846 0.18483 0.50501 0.21091 0.46050 0.18895 0.51454 0.23973 0.51554 0.23747 0.48335 0.16860 -4.0833 -0.2652 0.0004 4.0920 -107.7045 -87.0630 -86.0684 22.2917 -0.0027 0.0014 -14.0925 6.5490 7.5435 22.2917 -0.0027 0.0014 -193.4297 -35.5700 -0.0708 14.1701 9.2918 -0.0445 7.0610 8.7501 -0.0203 0.0098 -4650.3969 -1160.4961 -83.1059 286.3950 -0.3012 173.3686 -0.0437 -0.0939 -0.0334 -802.0566 -636.5390 -210.6686 0.0190 -0.0102 -7.1590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.11059999999992 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269967 0.000000 6.512548 4.949513 0.000000 4.210440 2.588983 2.378225 0.000000 1.284451 1.318232 5.247808 2.927717 0.000000 6.142364 4.037131 2.349236 2.324393 4.894009 0.000000 8.691153 6.547342 3.620757 4.773096 7.446130 2.552151 0.000000 3.702217 2.887719 3.007776 1.403011 2.551458 3.685447 6.027518 0.000000 2.377020 2.403779 4.435866 2.460558 1.467085 4.755029 7.233608 1.442022 0.000000 4.828156 4.307390 2.907648 2.482960 3.821994 4.415177 6.414403 1.425526 2.451677 0.000000 2.729659 3.657184 5.421662 3.764242 2.451822 6.087542 8.504263 2.492474 1.419590 2.835264 0.000000 4.988241 5.088561 4.250804 3.756510 4.272385 5.807487 7.805499 2.457898 2.807232 1.404103 2.433594 0.000000 4.129954 4.841814 5.353205 4.270458 3.750497 6.532524 8.758302 2.867951 2.443431 2.461687 1.400348 1.419629 0.000000 5.600818 3.824041 1.253918 1.397302 4.316547 1.430532 3.526666 2.506620 3.790262 3.017404 4.994921 4.419456 5.252323 0.000000 7.497326 5.368693 2.804490 3.604291 6.250386 1.356388 1.195921 4.898732 6.061411 5.411622 7.356086 6.814847 7.683414 2.431580 0.000000 5.804374 4.981600 2.161404 2.712650 4.710728 4.123161 5.779916 2.168599 3.439257 1.091330 3.926592 2.177434 3.453713 2.698052 4.898483 0.000000 2.334904 3.923319 6.450616 4.620804 2.608176 6.913728 9.393653 3.466457 2.161522 3.927447 1.092670 3.438978 2.183034 5.927530 8.222901 5.018718 0.000000 3.661350 1.691189 3.297174 1.044247 2.409885 2.484597 5.036506 2.033460 2.517286 3.354395 3.933439 4.491264 4.734934 2.136269 3.840948 3.728072 4.597285 0.000000 6.055859 6.164457 4.654495 4.636459 5.367331 6.502124 8.274287 3.441533 3.902277 2.157266 3.425638 1.095058 2.182010 5.076699 7.377276 2.494541 4.349416 5.460111 0.000000 4.767911 5.795133 6.358064 5.364083 4.618122 7.621563 9.818120 3.961550 3.436438 3.450435 2.166730 2.188628 1.093627 6.326406 8.757871 4.356104 2.524575 5.808888 2.520422 0.000000 5.685131 3.458252 3.259704 2.478791 4.509757 1.024300 3.157013 3.875881 4.681631 4.868256 6.082920 6.206941 6.734549 2.141310 2.047514 4.779559 6.785892 2.189474 7.015901 7.826876 0.000000 1.0861807 0.3502190 0.2648296 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= 157 157 157 158 158 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 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= 5253 NPrTT= 27828 LenC2= 4725 LenP2D= 16282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -751.665583211521 -750.846113132540 0.819470078982 -751.318631271286 -0.472518138746 -751.775741687279 -0.457110415993 -752.044828435497 -0.269086748219 -752.043797400529 0.001031034968 -752.095811229450 -0.052013828921 -752.103639662029 -0.007828432580 -752.104334816426 -0.000695154397 -752.104455172243 -0.000120355817 -752.104486093326 -0.000030921083 -752.104487309080 -0.000001215754 -752.104497928958 -0.000010619878 -752.104497818117 0.000000110841 -752.104498058003 -0.000000239887 -752.104498075902 -0.000000017898 -752.104498149908 -0.000000074006 -752.104498153408 -0.000000003500 -752.104498153674 -0.000000000266 -752.104498153701 -0.000000000027 -752.104498153704 -0.000000000003 -752.104498154 21 7.495657482173e+02 -3.587043053092e+03 1.170607150168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60651240e+00 -1.04355417e-01 1.70272132e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.086596588 0.042160611 -0.000012170 0.082389393 0.047626510 0.000014619 0.016113942 -0.062206365 -0.000043514 0.017759572 0.005728222 -0.000019948 0.005664469 -0.070095180 0.000002171 0.014537557 -0.001902647 -0.000012476 0.079816699 -0.025268023 0.000017344 0.016792961 0.014709597 -0.000001153 -0.011296603 -0.019400111 -0.000001533 0.016110525 -0.009612190 -0.000003376 -0.006493713 0.019609451 0.000000938 -0.009047066 -0.009111102 0.000000066 -0.006543204 -0.012896587 -0.000000181 -0.023333352 0.062385877 0.000098598 -0.092880930 0.029911131 -0.000024296 -0.005083758 0.006173470 0.000001367 0.003663309 -0.000826421 -0.000000106 -0.006724095 -0.014698766 -0.000010762 0.001030291 -0.000641874 -0.000000097 -0.002943461 -0.000334311 0.000000113 -0.002935946 -0.001311291 -0.000005608 0.092880930 0.028578145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -752.126066594076 -752.126066705804 -0.000000111728 -752.126133485216 -0.000066779412 -752.126127552156 0.000005933061 -752.126133512277 -0.000005960121 -752.126133796412 -0.000000284136 -752.126133844875 -0.000000048463 -752.126133845976 -0.000000001100 -752.126133846130 -0.000000000155 -752.126133846162 -0.000000000031 -752.126133846152 0.000000000009 -752.126133846 11 7.487833130312e+02 -3.568922350564e+03 1.162018671486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827327 -18.826976 -18.784233 -14.238656 -14.102247 -14.080872 -14.032646 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2018-02-22T09:41:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C H H H H H H -0.163985 -0.245299 -0.195958 -0.511602 0.051306 -0.449682 0.019177 0.369431 0.143921 -0.279645 -0.337114 -0.235178 -0.218594 0.319685 -0.058567 0.316706 0.284081 0.350552 0.245735 0.246985 0.348044 0.00000 -14.08087 -14.03265 -10.08382 -10.01706 -10.00344 -9.99417 -9.95675 -9.95439 -9.94770 -9.94435 -1.13409 -1.01757 -0.97851 -0.92445 -0.90966 -0.84488 -0.82917 -0.76786 -0.72994 -0.67946 -0.64700 -0.60203 -0.58713 -0.57780 -0.54451 -0.51598 -0.50597 -0.49428 -0.48058 -0.45462 -0.44833 -0.43683 -0.42617 -0.40186 -0.38995 -0.37396 -0.35717 -0.35617 -0.32080 -0.31951 -0.31790 -0.29480 -0.28959 -0.27827 -0.27110 -0.26319 -0.25951 -0.24148 -0.16387 -0.08813 -0.06960 -0.04542 -0.04013 0.00549 0.02558 0.02612 0.06554 0.06992 0.08331 0.09740 0.10343 0.11778 0.12355 0.14517 0.14775 0.15691 0.16618 0.19850 0.20689 0.21473 0.21851 0.24272 0.24306 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13277 0.85881 0.99292 0.93441 0.98966 1.25298 1.04293 0.23779 0.37869 0.36222 1.13271 0.85892 0.98055 0.94334 0.96659 1.24584 1.09093 0.21913 0.41200 0.41563 1.13253 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0.84426 0.81976 0.13225 0.20318 0.18529 0.50252 0.17872 0.50604 0.20417 0.46182 0.19768 0.51330 0.24109 0.51307 0.23917 0.48352 0.16463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C H H H H H H -0.183170 -0.265648 -0.222293 -0.478577 0.031264 -0.425322 -0.010420 0.369368 0.189431 -0.293254 -0.328777 -0.218578 -0.219782 0.304475 -0.042983 0.318761 0.289799 0.340496 0.245607 0.247756 0.351847 0.00000 -1.95001201e+00 -3.27175749e-01 2.93204819e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9564 -0.8316 0.0075 5.0257 -108.5909 -88.2393 -86.5598 21.6152 0.0022 0.0170 -14.1275 6.2240 7.9035 21.6152 0.0022 0.0170 -217.1169 -41.0484 -0.0655 9.5103 -0.2370 0.0250 5.5193 7.9413 0.0083 -0.0200 -4692.8375 -1193.5111 -83.9573 198.0779 0.0707 146.7000 0.1370 -0.0358 0.0227 -807.8855 -643.6342 -217.2249 0.0816 -0.0296 -17.1275 0 -752.1261338 6.794E-9 2.883E-4 -10.5034776,4.6273952,5.8760824,16.0703701,0.00164,0.0126043 C01 [X(C8H6N4O3)] -1.950012 -0.3271757 0.002932 @ 0.000294904 0.000251410 0.000201318 0.000542639 0.000453700 0.000208603 -0.000048247 0.000330182 0.000036590 -0.000583951 -0.000010322 0.000052258 -0.000818168 -0.000651538 -0.000566925 0.000262644 -0.000131302 0.000022337 0.001026975 -0.000362640 -0.000001830 -0.000046952 0.000092899 0.000030475 -0.000185817 -0.000239035 0.000125584 0.000171960 0.000174453 -0.000010003 0.000194255 -0.000097034 0.000034978 0.000110158 -0.000165950 0.000000931 -0.000182170 0.000269147 -0.000010705 0.000018553 0.000089640 -0.000094168 -0.000659035 0.000487958 0.000005849 0.000045751 0.000065500 -0.000002207 -0.000035893 0.000060819 -0.000001617 -0.000118013 -0.000498305 -0.000030923 0.000002659 -0.000010032 0.000002807 -0.000019546 0.000027618 -0.000003411 0.000027295 -0.000137167 0.000000058 200.11059999999992 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000258184 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.11059999999992 0 1 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18437.inp" -scrdir="/scratch/" chk=000258184-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 000258184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.001023 0.000290 0.004665 0.001601 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.499777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.9942076922 162 384 162 53 53 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 0 200.11059999999992 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269967 0.000000 6.512547 4.949513 0.000000 4.210440 2.588983 2.378225 0.000000 1.284451 1.318233 5.247808 2.927717 0.000000 6.142364 4.037131 2.349237 2.324393 4.894009 0.000000 8.691153 6.547342 3.620757 4.773096 7.446130 2.552151 0.000000 3.702217 2.887719 3.007776 1.403011 2.551458 3.685448 6.027518 0.000000 2.377021 2.403780 4.435865 2.460558 1.467085 4.755029 7.233608 1.442022 0.000000 4.828156 4.307391 2.907647 2.482960 3.821994 4.415178 6.414403 1.425527 2.451677 0.000000 2.729659 3.657185 5.421662 3.764242 2.451821 6.087542 8.504263 2.492474 1.419590 2.835264 0.000000 4.988242 5.088561 4.250804 3.756511 4.272385 5.807488 7.805500 2.457899 2.807232 1.404103 2.433595 0.000000 4.129954 4.841814 5.353205 4.270459 3.750497 6.532524 8.758301 2.867951 2.443430 2.461687 1.400348 1.419629 0.000000 5.600818 3.824041 1.253918 1.397302 4.316547 1.430533 3.526667 2.506620 3.790261 3.017404 4.994921 4.419456 5.252323 0.000000 7.497327 5.368694 2.804490 3.604291 6.250386 1.356387 1.195920 4.898732 6.061411 5.411621 7.356086 6.814847 7.683414 2.431580 0.000000 5.804374 4.981601 2.161404 2.712651 4.710728 4.123161 5.779916 2.168599 3.439257 1.091330 3.926593 2.177434 3.453713 2.698052 4.898484 0.000000 2.334904 3.923319 6.450616 4.620804 2.608175 6.913728 9.393653 3.466457 2.161522 3.927447 1.092670 3.438978 2.183034 5.927530 8.222901 5.018718 0.000000 3.661350 1.691189 3.297174 1.044247 2.409886 2.484597 5.036506 2.033460 2.517286 3.354395 3.933439 4.491264 4.734934 2.136269 3.840948 3.728073 4.597285 0.000000 6.055859 6.164457 4.654494 4.636459 5.367330 6.502124 8.274286 3.441533 3.902277 2.157266 3.425639 1.095058 2.182010 5.076698 7.377275 2.494540 4.349416 5.460111 0.000000 4.767911 5.795133 6.358063 5.364083 4.618121 7.621564 9.818119 3.961549 3.436437 3.450435 2.166730 2.188628 1.093626 6.326406 8.757870 4.356104 2.524574 5.808888 2.520422 0.000000 5.685131 3.458252 3.259704 2.478790 4.509757 1.024300 3.157013 3.875881 4.681631 4.868256 6.082920 6.206941 6.734548 2.141310 2.047514 4.779559 6.785892 2.189474 7.015900 7.826875 0.000000 C8H6N4O3 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 0 200.11059999999992 AuxInfo=1/0/N:12,13,10,11,15,8,9,14,7,6,4,5,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,13.1,14.1,15.1/rA:21O1O1O1NNNN1C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s4;s5s8;s8;s9;s10;s11s12;s3s4s6;s6s7;s10;s11;s4;s12;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0861806 0.3502190 0.2648296 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= 5253 NPrTT= 27828 LenC2= 4725 LenP2D= 16282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -751.663328435303 -751.664774203837 -0.001445768534 -751.488207517775 0.176566686062 -749.342287816455 2.145919701320 -749.342299186645 -0.000011370190 -747.588786778237 1.753512408407 -748.398357615482 -0.809570837245 -728.901440871175 19.496916744307 -751.271552011077 -22.370111139902 -751.046987880059 0.224564131018 -751.999261039536 -0.952273159477 -751.481502144801 0.517758894736 -752.036793843789 -0.555291698988 -752.093228748049 -0.056434904260 -752.121690075553 -0.028461327504 -752.125746387376 -0.004056311823 -752.126083537183 -0.000337149806 -752.126121809856 -0.000038272673 -752.126126405883 -0.000004596027 -752.126127458698 -0.000001052815 -752.126127822404 -0.000000363706 -752.126127988540 -0.000000166136 -752.126128049523 -0.000000060983 -752.126128054694 -0.000000005172 -752.126128054972 -0.000000000278 -752.126128055049 -0.000000000077 -752.126128055047 0.000000000002 -752.126128055 27 7.487833040249e+02 -3.568922271173e+03 1.162018631401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 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= 8.75D-15 1.52D-09 XBig12= 7.45D+02 1.69D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 7.39D+02 8.13D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 1.71D+00 1.69D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 2.87D-03 5.83D-03. 59 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 1.08D-06 1.43D-04. 18 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 1.55D-10 1.65D-06. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 2.37D-14 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 331 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.608 0.478 148.632 -0.004 0.003 48.037 479.545 -33.309 360.335 -0.009 0.013 69.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.700S 2018-02-22T09:45:01.000+01:00 -18.82733 -18.82698 -18.78423 -14.23866 -14.10225 -14.08087 -14.03264 -10.08382 -10.01706 -10.00344 -9.99417 -9.95675 -9.95439 -9.94770 -9.94435 -1.13409 -1.01757 -0.97851 -0.92445 -0.90966 -0.84488 -0.82917 -0.76786 -0.72994 -0.67946 -0.64700 -0.60203 -0.58713 -0.57780 -0.54451 -0.51598 -0.50597 -0.49428 -0.48058 -0.45462 -0.44833 -0.43683 -0.42618 -0.40186 -0.38995 -0.37396 -0.35717 -0.35617 -0.32080 -0.31951 -0.31790 -0.29481 -0.28959 -0.27827 -0.27110 -0.26319 -0.25951 -0.24148 -0.16388 -0.08813 -0.06960 -0.04542 -0.04013 0.00549 0.02558 0.02612 0.06554 0.06992 0.08331 0.09740 0.10343 0.11778 0.12355 0.14517 0.14775 0.15691 0.16618 0.19850 0.20689 0.21473 0.21851 0.24272 0.24306 0.24640 0.26392 0.28134 0.28586 0.28781 0.29350 0.30325 0.31504 0.32581 0.33101 0.33642 0.34569 0.35089 0.35488 0.37263 0.37996 0.38874 0.38902 0.43225 0.44508 0.44803 0.46589 0.47369 0.48469 0.48960 0.50136 0.52485 0.54866 0.55926 0.56294 0.56820 0.57566 0.60153 0.60641 0.62406 0.65384 0.66286 0.66849 0.68169 0.70160 0.73362 0.75784 0.76859 0.79831 0.80774 0.84760 0.86042 0.87421 0.91130 0.92654 0.94292 0.94463 0.97013 0.98067 1.04022 1.04360 1.11301 1.13005 1.19114 1.22815 1.28998 1.29970 1.30910 1.35748 1.39369 1.45584 1.56011 1.67281 1.71625 22.22230 22.34997 22.44094 22.51258 22.53702 22.61658 22.62619 22.72588 31.31873 31.39643 31.45635 31.47885 41.42822 41.50269 41.52686 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 O O O N N N N C C C C C C C C H H H H H H -0.183173 -0.265644 -0.222296 -0.478619 0.031266 -0.425323 -0.010422 0.369371 0.189425 -0.293299 -0.328755 -0.218566 -0.219790 0.304513 -0.042982 0.318782 0.289802 0.340498 0.245604 0.247758 0.351850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N N C C C C C C C C -0.183173 -0.265644 -0.222296 -0.138121 0.031266 -0.073472 -0.010422 0.369371 0.189425 0.025483 -0.038953 0.027038 0.027968 0.304513 -0.042982 0.00000 1.94123983e+00 3.75841456e-01 2.93116706e-03 2.21607778e+02 4.78182914e-01 1.48632330e+02 -4.18548153e-03 2.78486213e-03 4.80367560e+01 -7.3622 -5.5076 -5.1667 -0.0009 -0.0007 -0.0006 46.4832 55.5473 80.8067 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 46.4246 55.5202 80.8040 82.4735 116.2401 161.9928 179.6617 252.7124 273.8658 318.5718 330.9669 410.6288 422.3814 426.0497 448.7922 515.3489 526.3527 538.6627 599.7826 656.2278 663.4535 706.0393 721.7649 750.7699 784.3286 792.4890 840.9258 888.2301 896.6529 958.4672 984.4384 1009.0379 1034.9642 1062.7040 1105.3361 1135.8373 1150.0553 1183.9235 1206.1391 1247.6947 1316.9470 1343.5806 1385.3431 1434.5105 1443.7181 1484.5736 1537.0989 1600.4021 1615.6960 1669.4634 2225.0280 3145.1639 3150.5720 3169.9233 3189.9610 3195.1859 3510.3112 8.7738 8.1113 6.5827 9.6655 4.9138 6.6373 11.2866 8.2951 4.9682 9.2802 9.0709 9.6929 3.6776 11.4095 1.9740 3.4699 7.6534 2.5556 7.4381 8.2982 5.7102 9.6634 4.6406 7.8336 1.3559 7.8790 6.4740 1.1223 1.3669 8.0254 1.3416 1.3246 2.9206 3.5635 4.3055 2.8748 1.8720 1.1983 3.2389 1.6433 2.9727 3.6427 4.6197 2.4034 1.9113 3.0760 2.8389 2.9006 6.2051 4.9695 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