Gaussian 09 GINC-KIMIK2073 CBGUSER 000278194 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.09259999999995 0 1 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28744.inp" -scrdir="/scratch/" chk=000278194.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 000278194 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 10 11 8 21 9 22 12 24 6 11 13 14 13 14 9 10 15 11 16 12 17 18 19 20 23 25 1.4614 1.4267 1.414 0.9944 1.4279 0.9836 1.4281 0.9812 1.3699 1.4873 1.4162 1.361 1.3481 1.4064 1.5529 1.5482 1.1174 1.5515 1.1122 1.5382 1.1093 1.118 1.1034 1.1101 1.0804 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 8 9 12 6 6 11 5 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 5 5 9 4 4 4 10 10 19 5 5 7 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 21 22 24 11 13 13 14 14 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 5 9 18 9 18 18 10 19 20 19 20 20 7 23 23 7 25 25 111.1349 111.486 110.3398 110.7881 122.1834 109.0344 128.4637 105.1115 105.0881 111.0144 111.5584 103.5127 105.4555 113.2671 112.2068 111.8693 103.534 109.7573 104.8728 112.0755 114.3939 107.6956 104.2921 106.0357 112.9108 111.9823 113.2178 107.1156 107.904 105.7126 111.7492 109.7623 114.1625 110.383 110.4988 103.4384 111.7027 111.2488 109.2676 108.6886 124.2823 127.027 112.0616 125.1392 122.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 10 10 10 21 21 21 22 22 22 24 24 24 11 13 6 6 6 13 13 13 6 6 11 11 5 5 14 14 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 1 1 1 8 8 8 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 6 6 11 11 11 11 11 11 13 13 13 13 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 12 17 5 9 18 9 10 15 8 11 16 10 19 20 14 14 1 9 18 1 9 18 7 23 7 23 7 25 5 23 6 25 3 11 16 3 11 16 3 11 16 1 12 17 1 12 17 1 12 17 1 5 18 1 5 18 1 5 18 4 19 20 4 19 20 4 19 20 9.1325 129.3286 -110.9021 103.7955 -16.6641 -139.1942 -54.3109 62.9939 -176.1494 69.3628 -178.2359 -55.6997 -66.3252 57.7355 174.5778 175.2032 1.1754 -82.8034 35.1771 162.883 89.9803 -152.0392 -24.3332 -1.3008 179.2052 -174.8435 5.6625 -0.6767 179.0808 0.8352 -179.6885 -0.1079 -179.8721 -138.8229 109.6153 -15.0537 100.2056 -11.3561 -136.0252 -22.869 -134.4307 100.9002 -118.5011 126.9063 -2.3027 2.1147 -112.4779 118.3132 125.8629 11.2703 -117.9387 -100.2395 142.2529 16.9453 17.1693 -100.3383 134.3541 140.3586 22.851 -102.4566 -162.1601 74.4755 -47.9245 -45.5319 -168.8963 68.7037 83.0395 -40.3249 -162.7249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5309 LenP2D= 18330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.81D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00281 0.00654 0.00775 0.01002 0.01139 0.01292 0.01796 0.01903 0.02424 0.03361 0.03652 0.04145 0.04845 0.04967 0.05246 0.05394 0.05553 0.05892 0.06052 0.06369 0.06747 0.06999 0.07463 0.07817 0.08441 0.10907 0.11556 0.13632 0.13839 0.15374 0.15889 0.16071 0.16221 0.16350 0.18179 0.19055 0.20081 0.21512 0.23208 0.23925 0.25020 0.27042 0.27408 0.28195 0.29642 0.31667 0.31834 0.32271 0.32431 0.32621 0.32681 0.33307 0.33986 0.35786 0.35932 0.36647 0.38755 0.39981 0.40474 0.42149 0.43580 0.46239 0.49837 0.50606 0.51011 0.51216 0.54097 0.59513 RFO step: Lambda=-1.20339935D-06. 1 2 0.00085142 0.00000083 0.00000135 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.84205 2.75661 2.74457 1.91585 2.77634 1.87123 2.77872 1.87207 2.64650 2.79196 2.60406 2.56576 2.56031 2.62719 2.94871 2.92725 2.08457 2.92421 2.09103 2.91350 2.08975 2.08507 2.09418 2.08019 2.05332 2.05238 1.91553 1.89359 1.90359 1.91067 2.11272 1.90423 2.26132 1.79446 1.80276 1.95423 1.97892 1.84946 1.80030 1.95626 1.92761 1.97417 1.81962 1.94759 1.81305 1.93334 1.96981 1.85689 1.87489 1.86937 1.99543 1.91438 1.94602 1.92026 1.86692 1.89986 1.97069 1.87092 1.93467 1.93797 1.95128 1.83875 1.91326 1.91884 1.90219 1.92705 2.15926 2.19688 1.99618 2.12959 2.15742 -0.15717 1.98693 -2.20363 1.95019 -0.19629 -2.28764 -0.76227 1.26601 -2.90008 1.06253 3.02048 -1.13138 -1.15869 0.98414 3.04786 3.05575 0.01087 -1.29922 0.78507 2.92068 1.72373 -2.47517 -0.33955 -0.01468 3.12629 -3.04875 0.09222 -0.00386 3.13442 0.01151 -3.12944 -0.00461 3.14036 -2.73212 1.58910 -0.53060 1.41726 -0.54470 -2.66440 -0.65635 -2.61832 1.54518 -1.67999 2.53682 0.33629 0.43716 -1.62921 2.45345 2.53059 0.46422 -1.73632 -1.60501 2.56334 0.46384 0.46640 -1.64843 2.53525 2.56154 0.44671 -1.65279 -3.13628 0.98227 -1.10843 -1.08015 3.03840 0.94770 1.10377 -1.06086 3.13163 -0.00009 0.00010 -0.00019 -0.00016 -0.00004 -0.00011 0.00003 -0.00008 0.00021 -0.00005 0.00002 -0.00001 -0.00005 -0.00001 -0.00009 0.00002 -0.00005 -0.00008 -0.00007 -0.00004 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00053 0.00003 -0.00003 0.00015 -0.00006 -0.00009 -0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00000 -0.00005 -0.00010 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00006 0.00006 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00009 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00007 0.00000 0.00005 -0.00003 -0.00004 0.00002 -0.00009 -0.00002 0.00008 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00002 0.00007 0.00006 0.00005 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00012 -0.00031 -0.00028 -0.00021 0.00037 -0.00001 -0.00002 0.00002 -0.00010 0.00024 0.00005 0.00001 -0.00004 -0.00001 -0.00003 0.00010 -0.00001 -0.00002 -0.00010 -0.00004 0.00002 -0.00011 0.00002 -0.00002 0.00002 0.00001 -0.00005 -0.00069 -0.00024 -0.00013 0.00054 -0.00006 -0.00045 0.00003 -0.00005 0.00008 0.00006 0.00013 -0.00012 -0.00007 -0.00009 -0.00005 0.00005 -0.00004 -0.00008 0.00008 0.00003 0.00004 -0.00033 0.00019 0.00005 -0.00012 0.00018 0.00049 -0.00005 -0.00015 -0.00022 -0.00025 0.00019 0.00029 -0.00004 0.00003 -0.00014 -0.00015 0.00001 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00095 0.00085 0.00098 -0.00117 -0.00116 -0.00128 -0.00055 -0.00061 -0.00060 0.00002 -0.00007 -0.00002 0.00216 0.00216 0.00217 0.00053 0.00023 -0.00082 -0.00069 -0.00076 -0.00041 -0.00028 -0.00035 0.00000 -0.00011 -0.00040 -0.00052 -0.00039 0.00000 -0.00022 -0.00011 0.00040 0.00000 -0.00027 -0.00026 -0.00029 -0.00031 -0.00030 -0.00033 -0.00010 -0.00009 -0.00013 -0.00041 -0.00006 -0.00023 -0.00036 -0.00001 -0.00018 -0.00055 -0.00019 -0.00037 0.00100 0.00056 0.00089 0.00094 0.00049 0.00083 0.00100 0.00056 0.00089 -0.00022 -0.00027 -0.00010 -0.00036 -0.00041 -0.00025 -0.00034 -0.00039 -0.00023 -0.00025 0.00057 0.00023 0.00027 -0.00067 -0.00018 0.00009 -0.00017 0.00061 -0.00040 -0.00006 -0.00007 -0.00004 -0.00008 -0.00011 0.00009 -0.00012 -0.00014 -0.00005 -0.00013 0.00002 -0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00088 0.00038 -0.00001 0.00002 -0.00006 0.00000 -0.00026 -0.00009 -0.00036 0.00018 -0.00041 0.00000 0.00019 0.00043 -0.00008 -0.00015 0.00049 -0.00004 -0.00027 0.00002 0.00002 0.00000 0.00037 0.00006 -0.00017 -0.00023 0.00020 -0.00021 -0.00058 0.00046 0.00015 -0.00005 -0.00032 0.00018 -0.00006 0.00018 0.00015 -0.00014 0.00013 0.00015 -0.00029 0.00029 -0.00017 -0.00012 0.00059 0.00068 0.00060 -0.00029 -0.00083 -0.00033 -0.00108 -0.00120 -0.00084 0.00086 0.00070 0.00090 -0.00536 -0.00523 -0.00534 -0.00091 -0.00051 0.00067 0.00084 0.00116 0.00017 0.00034 0.00067 0.00072 -0.00009 0.00116 0.00036 0.00014 0.00012 -0.00059 0.00024 0.00027 0.00029 -0.00063 -0.00040 -0.00026 -0.00066 -0.00043 -0.00029 -0.00126 -0.00103 -0.00089 0.00025 0.00020 0.00061 -0.00008 -0.00014 0.00027 0.00035 0.00030 0.00071 0.00092 0.00053 0.00007 0.00075 0.00036 -0.00010 0.00041 0.00002 -0.00044 0.00089 0.00075 0.00072 0.00096 0.00082 0.00079 0.00057 0.00043 0.00040 -0.00013 0.00026 -0.00005 0.00006 -0.00030 -0.00020 0.00008 -0.00014 0.00051 -0.00016 -0.00001 -0.00006 -0.00008 -0.00009 -0.00014 0.00019 -0.00014 -0.00017 -0.00014 -0.00017 0.00004 -0.00019 -0.00001 -0.00003 0.00003 0.00003 -0.00010 -0.00157 0.00014 -0.00014 0.00056 -0.00012 -0.00044 -0.00022 -0.00014 -0.00028 0.00024 -0.00028 -0.00011 0.00013 0.00034 -0.00013 -0.00010 0.00045 -0.00011 -0.00019 0.00005 0.00006 -0.00033 0.00056 0.00011 -0.00030 -0.00006 0.00069 -0.00026 -0.00074 0.00023 -0.00010 0.00014 -0.00003 0.00015 -0.00003 0.00004 0.00000 -0.00013 0.00019 0.00012 -0.00032 0.00030 -0.00017 -0.00014 0.00154 0.00152 0.00158 -0.00146 -0.00200 -0.00161 -0.00163 -0.00181 -0.00144 0.00088 0.00063 0.00088 -0.00320 -0.00307 -0.00317 -0.00038 -0.00028 -0.00015 0.00015 0.00040 -0.00024 0.00006 0.00032 0.00072 -0.00020 0.00076 -0.00016 -0.00025 0.00012 -0.00081 0.00013 0.00067 0.00029 -0.00090 -0.00066 -0.00055 -0.00097 -0.00073 -0.00063 -0.00136 -0.00112 -0.00102 -0.00016 0.00014 0.00038 -0.00045 -0.00014 0.00009 -0.00020 0.00010 0.00034 0.00193 0.00109 0.00096 0.00169 0.00086 0.00073 0.00141 0.00058 0.00045 0.00067 0.00048 0.00062 0.00060 0.00040 0.00054 0.00023 0.00004 0.00018 2.84192 2.75687 2.74451 1.91591 2.77605 1.87103 2.77879 1.87192 2.64701 2.79180 2.60404 2.56570 2.56023 2.62710 2.94856 2.92744 2.08443 2.92405 2.09089 2.91333 2.08979 2.08488 2.09417 2.08016 2.05335 2.05241 1.91544 1.89202 1.90373 1.91053 2.11328 1.90411 2.26087 1.79424 1.80262 1.95395 1.97916 1.84918 1.80019 1.95639 1.92794 1.97404 1.81952 1.94804 1.81294 1.93314 1.96986 1.85696 1.87456 1.86992 1.99553 1.91408 1.94597 1.92095 1.86667 1.89912 1.97092 1.87082 1.93480 1.93794 1.95143 1.83872 1.91330 1.91884 1.90205 1.92724 2.15938 2.19656 1.99648 2.12942 2.15728 -0.15563 1.98845 -2.20205 1.94873 -0.19828 -2.28926 -0.76390 1.26420 -2.90152 1.06340 3.02111 -1.13050 -1.16190 0.98107 3.04469 3.05537 0.01059 -1.29938 0.78522 2.92109 1.72349 -2.47510 -0.33924 -0.01396 3.12609 -3.04799 0.09206 -0.00411 3.13454 0.01070 -3.12932 -0.00394 3.14066 -2.73302 1.58844 -0.53115 1.41629 -0.54544 -2.66502 -0.65771 -2.61944 1.54416 -1.68015 2.53696 0.33667 0.43672 -1.62935 2.45354 2.53039 0.46432 -1.73598 -1.60309 2.56443 0.46480 0.46809 -1.64757 2.53598 2.56296 0.44730 -1.65234 -3.13560 0.98275 -1.10781 -1.07956 3.03880 0.94824 1.10401 -1.06082 3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000532 0.000067 0.003752 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487597e-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 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 10 11 8 21 9 22 12 24 6 11 13 14 13 14 9 10 15 11 16 12 17 18 19 20 23 25 1.5039 1.4587 1.4524 1.0138 1.4692 0.9902 1.4704 0.9907 1.4005 1.4774 1.378 1.3577 1.3549 1.3903 1.5604 1.549 1.1031 1.5474 1.1065 1.5418 1.1059 1.1034 1.1082 1.1008 1.0866 1.0861 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 8 9 12 6 6 11 5 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 5 5 9 4 4 4 10 10 19 5 5 7 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 21 22 24 11 13 13 14 14 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 5 9 18 9 18 18 10 19 20 19 20 20 7 23 23 7 25 25 109.7521 108.4946 109.0676 109.4733 121.0502 109.1042 129.5639 102.8151 103.2906 111.9693 113.3836 105.9663 103.1498 112.0856 110.4438 113.1115 104.2567 111.5886 103.8803 110.772 112.8618 106.392 107.4232 107.1069 114.3296 109.6859 111.4988 110.0226 106.9669 108.8538 112.9124 107.196 110.8481 111.0378 111.8003 105.3527 109.6217 109.9416 108.9872 110.4116 123.7165 125.872 114.3725 122.0163 123.611 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 10 10 10 21 21 21 22 22 22 24 24 24 11 13 6 6 6 13 13 13 6 6 11 11 5 5 14 14 13 13 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 1 1 1 8 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 6 6 11 11 11 11 11 11 13 13 13 13 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 12 17 5 9 18 9 10 15 8 11 16 10 19 20 14 14 1 9 18 1 9 18 7 23 7 23 7 25 5 23 6 25 3 11 16 3 11 16 3 11 16 1 12 17 1 12 17 1 12 17 1 5 18 1 5 18 1 5 18 4 19 20 4 19 20 4 19 -9.0052 113.8425 -126.2585 111.7379 -11.2464 -131.0724 -43.6748 72.5371 -166.1625 60.8783 173.0606 -64.823 -66.3881 56.387 174.6293 175.0813 0.6228 -74.44 44.9811 167.3428 98.7623 -141.8165 -19.4548 -0.8411 179.1233 -174.6806 5.2838 -0.2211 179.589 0.6595 -179.3039 -0.2639 179.9295 -156.539 91.0486 -30.4009 81.2032 -31.2092 -152.6587 -37.606 -150.0184 88.5321 -96.2564 145.3493 19.2681 25.0477 -93.3467 140.5721 144.9919 26.5976 -99.4836 -91.9605 146.8686 26.5761 26.7226 -94.4482 145.2593 146.7657 25.5948 -94.6977 -179.6956 56.28 -63.5082 -61.8883 174.0873 54.2991 63.2416 -60.7828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.424232 0.000000 3.137345 3.584585 0.000000 3.626275 3.629721 4.341607 0.000000 2.344468 3.727070 3.578585 5.621420 0.000000 3.124117 3.207734 4.236435 5.838750 1.369884 0.000000 4.291094 5.476926 5.741174 7.639607 2.246518 2.295252 0.000000 2.430679 1.413993 2.470330 2.848144 3.340851 3.378087 5.435161 0.000000 2.409118 2.446603 1.427914 4.117326 2.515808 2.912707 4.695767 1.552938 0.000000 1.461437 2.450530 3.304615 2.436362 3.243654 3.507213 5.203816 1.548200 2.467784 0.000000 1.426738 3.370871 2.341602 4.519852 1.487269 2.501780 3.693343 2.460838 1.551526 2.382227 0.000000 2.368934 3.617396 3.843377 1.428109 4.581059 5.018403 6.553200 2.572404 3.525277 1.538224 3.472191 0.000000 3.295666 5.105354 4.712781 6.824394 1.416249 2.268880 1.348149 4.731756 3.845952 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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 -18.78672 -18.78222 -18.76794 -18.75989 -14.10059 -14.05523 -14.01590 -10.02012 -9.98281 -9.97877 -9.96664 -9.96407 -9.96306 -9.95083 -1.02135 -0.98966 -0.96308 -0.95079 -0.94585 -0.84465 -0.78606 -0.71212 -0.70913 -0.63143 -0.59637 -0.59131 -0.56800 -0.54358 -0.52110 -0.49777 -0.47358 -0.46100 -0.45733 -0.44566 -0.43684 -0.41305 -0.40928 -0.39872 -0.38741 -0.36404 -0.35539 -0.33340 -0.30794 -0.29415 -0.28578 -0.28369 -0.27812 -0.25945 -0.25202 -0.24651 -0.23662 -0.22370 -0.21503 -0.06379 -0.01906 0.01473 0.01960 0.04859 0.06193 0.06960 0.08392 0.08625 0.09482 0.10996 0.12182 0.13141 0.13393 0.14147 0.14325 0.14921 0.16108 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0.00356 0.00001 0.00085 -0.00008 0.00012 0.00007 -0.00483 0.00253 0.00306 -0.00067 -0.00121 0.00661 -0.00293 -0.00026 -0.00319 0.00196 0.00297 0.00462 0.00568 0.01342 -0.01313 -0.00086 -0.05381 0.00417 -0.01930 -0.03634 -0.04701 -0.00797 0.10685 0.10828 0.00235 0.01324 -0.00795 -0.01032 -0.01441 -0.08024 0.01086 0.01168 -0.02338 -0.00585 0.01654 0.01045 0.04396 -0.00355 0.00035 -0.00061 -0.00962 0.04268 -0.01725 0.09713 0.05137 -0.24488 -0.02654 -0.11454 -0.43144 -0.44047 -0.08270 0.33250 0.15945 -0.22914 -0.19445 -0.03129 -0.34268 -0.32577 -0.27837 0.11126 -0.07566 0.53567 -0.10539 0.52810 0.20960 1.05734 0.34034 2.14007 0.05869 0.21246 -0.01473 0.30847 0.36602 1.55853 0.39681 0.48761 0.83662 1.18698 0.04272 -0.49930 -0.20393 -0.24051 0.19008 0.02970 0.56333 0.12121 -0.07024 0.52699 -0.10709 -0.22176 -0.58660 -0.72528 -0.72722 -0.58704 -0.84689 -0.50009 0.25490 -0.18591 -0.11155 0.33324 0.57237 -0.00669 -1.21838 0.82389 0.51740 0.00501 0.17119 -0.53303 0.85935 -1.22842 -0.21900 -0.43155 -0.08522 0.50170 -1.06184 -1.45391 1.24341 0.88608 -0.64294 0.19772 0.49619 1.93320 -1.80399 -0.74463 0.77848 0.08530 0.00344 -0.82737 -1.64929 -0.10104 0.08519 -0.10929 -0.08591 -0.07210 -0.05302 -0.14681 -0.00353 -0.02466 0.02242 -0.00187 0.01119 -0.03429 0.01507 -0.08697 -0.00260 0.00335 -0.00140 0.00226 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85936 0.94507 0.89493 1.08538 1.13593 1.21597 0.25781 0.35024 0.35212 1.13225 0.85954 0.93881 0.89943 1.13572 1.28229 1.05500 0.33932 0.49536 0.30396 1.13228 0.85951 0.94153 0.90744 1.26562 1.11210 1.08626 0.45056 0.31749 0.36489 1.13230 0.85955 0.94476 0.89064 1.15596 1.25410 1.05153 0.40142 0.47341 0.26178 1.15938 0.83085 0.85029 0.68382 1.01765 1.06806 0.94769 0.16406 0.31487 0.05924 1.15992 0.83020 0.89658 0.81913 1.04838 0.97312 0.84449 0.18477 0.29350 0.03365 1.15989 0.83029 0.89774 0.76141 1.09246 0.90696 0.89038 0.31680 0.26265 -0.00269 1.17441 0.81406 0.74714 0.53828 0.93276 0.87924 0.75657 0.17958 0.09173 0.05877 1.17442 0.81402 0.74727 0.58421 0.88796 0.89795 0.77726 0.06639 0.18572 0.05205 1.17448 0.81392 0.75399 0.55393 0.79536 0.88379 0.87127 0.02674 0.07490 0.14826 1.17451 0.81398 0.75993 0.56742 0.75970 0.83397 0.92957 0.02677 0.06918 0.16013 1.17440 0.81417 0.74864 0.60691 0.76727 0.90237 0.92936 0.06659 0.17090 0.20154 1.17443 0.81431 0.78639 0.40392 0.79348 0.82946 0.94439 0.10874 0.16920 0.11419 1.17444 0.81427 0.78933 0.45423 0.82325 0.81519 0.93340 0.13224 0.20094 0.13192 0.50460 0.19216 0.50886 0.21737 0.51412 0.23343 0.50385 0.21807 0.51798 0.27006 0.50989 0.24763 0.47339 0.17089 0.48774 0.15705 0.51058 0.20781 0.49211 0.16177 0.51083 0.21890 0.5300 0.4309 0.1338 0.6961 -95.5479 -79.7114 -78.9006 -6.0534 -4.6241 3.7392 -10.8279 5.0086 5.8193 -6.0534 -4.6241 3.7392 -0.3043 18.2374 -1.1954 8.6402 5.6325 -9.2916 -24.0152 -12.3129 21.9606 26.1457 -2961.6461 -513.2363 -557.7865 -197.4303 -228.5257 -70.4196 37.4221 -74.4382 -18.8233 -503.3587 -419.7069 -189.6529 0.6440 -23.3161 -34.6550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.283278 0.000000 3.092261 3.763482 0.000000 3.772448 4.057911 4.115437 0.000000 2.405532 3.408374 3.646571 5.804356 0.000000 3.117960 2.766678 4.379153 6.003410 1.400466 0.000000 4.390656 5.070161 5.798926 7.906497 2.244287 2.309583 0.000000 2.444639 1.452362 2.528437 3.063074 3.271274 3.247401 5.348376 0.000000 2.416583 2.497963 1.469178 4.142252 2.521415 2.984017 4.685241 1.560388 0.000000 1.503948 2.508913 3.110512 2.483317 3.391299 3.628741 5.432482 1.549033 2.435996 0.000000 1.458735 3.204731 2.381756 4.632652 1.477442 2.505710 3.685455 2.447005 1.547427 2.423345 0.000000 2.455089 3.801702 3.314456 1.470434 4.667802 5.112263 6.774718 2.596989 3.313475 1.541759 3.424337 0.000000 3.405784 4.730779 4.707678 7.044896 1.378008 2.263502 1.354857 4.643321 3.779933 4.619650 2.583653 5.808734 0.000000 4.183491 4.017837 5.571172 7.298806 2.155989 1.357744 1.390251 4.604195 4.244833 4.879917 3.572635 6.355646 2.152782 0.000000 3.340193 2.051242 2.682184 2.626246 4.325507 4.287596 6.414869 1.103107 2.223966 2.193181 3.386311 2.654722 5.692412 5.640709 0.000000 3.337746 2.590664 2.139903 5.060777 2.627578 2.817183 4.490042 2.209952 1.106525 3.381164 2.224723 4.369074 3.784462 3.960154 2.768835 0.000000 2.112631 2.545693 4.177765 2.792089 3.787553 3.715976 5.549386 2.185521 3.319588 1.105851 3.179792 2.202179 4.949935 4.858195 2.797992 4.111088 0.000000 2.094178 4.260483 2.400706 5.181999 2.089054 3.376238 4.002050 3.358810 2.197099 3.230299 1.103370 3.873087 2.705101 4.231600 4.151647 2.809259 4.079609 0.000000 2.659925 4.633626 4.139383 2.144899 5.053818 5.593678 7.014877 3.539202 4.147204 2.180050 3.886617 1.108194 6.033105 6.724723 3.733600 5.230291 2.545255 4.207673 0.000000 2.722187 4.208407 2.602723 2.056943 4.731678 5.373941 6.925437 2.808615 3.065572 2.178630 3.318217 1.100790 5.831208 6.628283 2.751771 4.130086 3.106866 3.513450 1.798230 0.000000 3.114238 1.013824 3.997794 4.784286 2.662988 1.795558 4.103267 2.017761 2.562167 2.798505 2.870873 4.269396 3.896889 3.008484 2.888762 2.514627 2.782120 3.949589 4.967821 4.661763 0.000000 3.879879 3.894445 0.990210 4.078041 4.444156 4.983106 6.575247 2.722677 2.022255 3.564719 3.261440 3.619053 5.566382 6.217217 2.486079 2.440149 4.585970 3.383101 4.568803 2.887469 4.320152 0.000000 3.725190 5.579636 4.881421 7.423486 2.177568 3.303185 2.177514 5.266037 4.245282 5.100411 2.933126 6.084255 1.086572 3.214003 6.268594 4.359762 5.543049 2.630864 6.201694 5.980480 4.828097 5.805903 0.000000 4.067957 4.154869 4.919703 0.990655 6.102449 6.145672 8.075285 3.445555 4.718469 2.721840 5.087382 2.028498 7.328152 7.386830 3.125213 5.596294 2.620669 5.745079 2.400219 2.889689 4.863711 4.929566 7.778957 0.000000 5.083503 4.396624 6.461830 7.943605 3.203765 2.141629 2.187230 5.247647 5.074712 5.603415 4.565638 7.125026 3.200849 1.086071 6.228012 4.692008 5.429613 5.288892 7.514204 7.480363 3.403618 7.025319 4.231053 7.940902 0.000000 1.4140110 0.4240779 0.4066324 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5301 LenP2D= 18331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.310415132864 -737.271885935322 0.038529197542 -737.493094541056 -0.221208605734 -737.499265465648 -0.006170924592 -737.524875022757 -0.025609557110 -737.526566563417 -0.001691540660 -737.526714224356 -0.000147660939 -737.526733710897 -0.000019486540 -737.526735526033 -0.000001815136 -737.526721785964 0.000013740069 -737.526722052406 -0.000000266441 -737.526722044104 0.000000008302 -737.526722108751 -0.000000064647 -737.526722116418 -0.000000007668 -737.526722117301 -0.000000000882 -737.526722117329 -0.000000000028 -737.526722117328 0.000000000001 -737.526722117 17 7.347666922417e+02 -3.662291444624e+03 1.222595130091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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. 2.08524914e-01 1.69529937e-01 5.26454405e-02 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000552537 -0.014216501 0.008731175 -0.002539687 0.013270404 -0.033837883 0.006990318 0.005142064 0.026379400 0.024565234 0.012577362 -0.005476642 -0.024247936 -0.012676496 0.022913136 0.008567057 0.013059648 -0.021359794 -0.004957939 -0.000352146 -0.006233959 0.001351824 -0.000042058 0.002268207 -0.005155845 -0.004918522 0.003242711 0.006695259 -0.007393943 0.009462807 -0.015074769 -0.000929400 -0.004228478 -0.001790834 -0.003197486 0.006715536 0.015894669 0.017009560 -0.014615635 0.001389840 -0.011152152 0.025400294 -0.009104654 -0.007286313 0.003617423 0.001135583 -0.007045058 -0.004651248 0.006546156 0.005036562 -0.002162268 -0.003726100 0.008538647 -0.010088795 -0.004167680 -0.004483250 0.001756397 -0.007086544 -0.002492191 -0.005151640 -0.002852046 -0.000997234 0.003572752 0.003227228 0.003304894 0.000095990 -0.000367321 -0.001773203 0.003535712 0.002162213 -0.000827425 -0.007280614 0.001993434 0.001844236 -0.002604584 0.033837883 0.010349554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.546054904254 -737.546103142305 -0.000048238050 -737.546101945207 0.000001197097 -737.546103618650 -0.000001673442 -737.546103634383 -0.000000015733 -737.546103661927 -0.000000027544 -737.546103662582 -0.000000000655 -737.546103662663 -0.000000000081 -737.546103662673 -0.000000000010 -737.546103663 9 7.344547356910e+02 -3.659284410062e+03 1.221198271777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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. (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 -18.791620 -18.790992 -18.771249 -18.743770 -14.111768 -14.065223 -14.025263 -10.024297 -9.993856 -9.984359 -9.975818 -9.964055 -9.962865 -9.950290 -1.027811 -0.978489 -0.952511 -0.936020 -0.918596 -0.855253 -0.801565 -0.715824 -0.712659 -0.634858 -0.602140 -0.597086 -0.559250 -0.551561 -0.523115 -0.487979 -0.472832 -0.456963 -0.455906 -0.441393 -0.435392 -0.416676 -0.408545 -0.397799 -0.382440 -0.359505 -0.348146 -0.342300 -0.315427 -0.308718 -0.292028 -0.287175 -0.275916 -0.272321 -0.252896 -0.247435 -0.242622 -0.227594 -0.210119 -0.074664 -0.025279 0.007959 0.013742 0.053427 0.057523 0.065260 0.077850 0.091217 0.093138 0.112675 0.117884 0.122778 0.125439 0.131266 0.143843 0.147988 0.158407 0.160460 0.180647 0.192678 0.204223 0.207063 0.215935 0.233380 0.250428 0.252560 0.262534 0.276946 0.284446 0.296642 0.308516 0.323806 0.326550 0.335768 0.342617 0.356458 0.366881 0.371193 0.379542 0.387835 0.401525 0.413084 0.435150 0.446257 0.456806 0.482332 0.490044 0.495009 0.563379 0.572913 0.585091 0.591590 0.605457 0.625678 0.648519 0.660388 0.679308 0.715932 0.735665 0.762355 0.774232 0.793983 0.802988 0.804101 0.817742 0.848023 0.851270 0.901207 0.923981 0.948090 0.963051 0.973057 1.008856 1.012089 1.015650 1.042251 1.062144 1.079342 1.092116 1.104912 1.162339 1.179560 1.181411 1.200358 1.277750 1.287861 1.308072 1.340598 1.414441 1.420068 1.616842 1.714671 1.767311 1.816401 22.378883 22.422236 22.441862 22.491536 22.549755 22.603188 22.627047 31.383866 31.438950 31.462813 41.460250 41.495323 41.528273 41.574405 29.117107 29.118073 29.119226 29.117310 22.044322 22.047148 22.047444 15.959086 15.954678 15.958460 15.954048 15.958734 15.957809 15.958907 1.879067 2.264982 2.590684 2.556778 2.533070 2.136301 2.084187 1.924569 1.776699 1.766295 1.670256 1.704574 1.625662 1.673403 1.315562 1.380169 1.663555 1.500516 1.578019 1.462951 1.667768 1.486456 1.448345 1.474788 1.445545 1.502914 1.696170 1.965057 2.143117 2.098960 2.086511 1.806141 2.188328 1.586046 2.196438 2.246229 2.161857 2.315467 2.311578 1.998465 1.914322 1.850911 1.878061 1.860075 1.879816 1.995906 1.628332 1.393466 1.700165 1.794702 1.914777 1.804771 1.756701 1.889090 1.587699 2.068242 1.616359 1.723588 1.643063 2.056540 1.821820 1.526478 1.609890 1.665130 1.321701 1.718725 1.804619 1.452254 1.928538 1.571337 2.137092 1.704587 1.620124 1.908196 1.863615 2.770956 2.147509 2.077152 1.923168 2.690709 2.182612 2.233543 2.214518 3.176861 2.423960 1.826011 2.540609 1.686090 2.076147 2.169460 2.248839 2.141989 2.237917 2.364692 2.501965 2.320451 2.319452 2.596632 2.731298 2.518206 2.656029 2.698237 2.275991 2.776200 2.775615 2.966378 3.042002 2.826428 2.708126 2.804290 2.917874 2.886423 2.895054 2.924861 2.903114 2.855182 2.874416 2.767097 2.917110 2.731019 2.969216 3.048603 2.792788 2.976223 3.043226 3.626736 3.236009 3.152363 3.613364 3.727775 4.692351 4.898941 5.293693 5.017416 57.410740 57.403253 57.401849 57.410259 57.397797 57.392595 57.372238 80.095608 80.056587 80.068077 105.852852 105.848581 105.843645 105.845134 7.344547356911D+02 PT1836.200S 2018-03-25T17:26:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N C C C C C C C H H H H H H H H H H H -0.229158 -0.441692 -0.437670 -0.425445 -0.095910 -0.083738 -0.115883 -0.172539 -0.187237 -0.096635 -0.095168 -0.382137 -0.138504 -0.269197 0.303246 0.273766 0.252447 0.278079 0.211968 0.242475 0.355718 0.355206 0.281608 0.346124 0.270276 0.00000 -14.06522 -14.02526 -10.02430 -9.99386 -9.98436 -9.97582 -9.96405 -9.96286 -9.95029 -1.02781 -0.97849 -0.95251 -0.93602 -0.91860 -0.85525 -0.80156 -0.71582 -0.71266 -0.63486 -0.60214 -0.59709 -0.55925 -0.55156 -0.52312 -0.48798 -0.47283 -0.45696 -0.45591 -0.44139 -0.43539 -0.41668 -0.40854 -0.39780 -0.38244 -0.35950 -0.34815 -0.34230 -0.31543 -0.30872 -0.29203 -0.28718 -0.27592 -0.27232 -0.25290 -0.24743 -0.24262 -0.22759 -0.21012 -0.07466 -0.02528 0.00796 0.01374 0.05343 0.05752 0.06526 0.07785 0.09122 0.09314 0.11267 0.11788 0.12278 0.12544 0.13127 0.14384 0.14799 0.15841 0.16046 0.18065 0.19268 0.20422 0.20706 0.21593 0.23338 0.25043 0.25256 0.26253 0.27695 0.28445 0.29664 0.30852 0.32381 0.32655 0.33577 0.34262 0.35646 0.36688 0.37119 0.37954 0.38783 0.40153 0.41308 0.43515 0.44626 0.45681 0.48233 0.49004 0.49501 0.56338 0.57291 0.58509 0.59159 0.60546 0.62568 0.64852 0.66039 0.67931 0.71593 0.73566 0.76235 0.77423 0.79398 0.80299 0.80410 0.81774 0.84802 0.85127 0.90121 0.92398 0.94809 0.96305 0.97306 1.00886 1.01209 1.01565 1.04225 1.06214 1.07934 1.09212 1.10491 1.16234 1.17956 1.18141 1.20036 1.27775 1.28786 1.30807 1.34060 1.41444 1.42007 1.61684 1.71467 1.76731 1.81640 22.37888 22.42224 22.44186 22.49154 22.54975 22.60319 22.62705 31.38387 31.43895 31.46281 41.46025 41.49532 41.52827 41.57440 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 -18.79162 -18.79099 -18.77125 -18.74377 -14.11177 -14.06522 -14.02526 -10.02430 -9.99386 -9.98436 -9.97582 -9.96405 -9.96286 -9.95029 -1.02781 -0.97849 -0.95251 -0.93602 -0.91860 -0.85525 -0.80156 -0.71582 -0.71266 -0.63486 -0.60214 -0.59709 -0.55925 -0.55156 -0.52312 -0.48798 -0.47283 -0.45696 -0.45591 -0.44139 -0.43539 -0.41668 -0.40854 -0.39780 -0.38244 -0.35950 -0.34815 -0.34230 -0.31543 -0.30872 -0.29203 -0.28718 -0.27592 -0.27232 -0.25290 -0.24743 -0.24262 -0.22759 -0.21012 -0.07466 -0.02528 0.00796 0.01374 0.05343 0.05752 0.06526 0.07785 0.09122 0.09314 0.11267 0.11788 0.12278 0.12544 0.13127 0.14384 0.14799 0.15841 0.16046 0.18065 0.19268 0.20422 0.20706 0.21593 0.23338 0.25043 0.25256 0.26253 0.27695 0.28445 0.29664 0.30852 0.32381 0.32655 0.33577 0.34262 0.35646 0.36688 0.37119 0.37954 0.38783 0.40153 0.41308 0.43515 0.44626 0.45681 0.48233 0.49004 0.49501 0.56338 0.57291 0.58509 0.59159 0.60546 0.62568 0.64852 0.66039 0.67931 0.71593 0.73566 0.76235 0.77423 0.79398 0.80299 0.80410 0.81774 0.84802 0.85127 0.90121 0.92398 0.94809 0.96305 0.97306 1.00886 1.01209 1.01565 1.04225 1.06214 1.07934 1.09212 1.10491 1.16234 1.17956 1.18141 1.20036 1.27775 1.28786 1.30807 1.34060 1.41444 1.42007 1.61684 1.71467 1.76731 1.81640 22.37888 22.42224 22.44186 22.49154 22.54975 22.60319 22.62705 31.38387 31.43895 31.46281 41.46025 41.49532 41.52827 41.57440 0.58056 -0.00093 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85929 0.95029 0.91303 1.03907 1.11751 1.24239 0.25211 0.35742 0.38146 1.13231 0.85946 0.94103 0.91204 1.10198 1.28856 1.05831 0.28993 0.50977 0.35261 1.13235 0.85945 0.94482 0.92106 1.19205 1.16667 1.07886 0.39711 0.37143 0.38258 1.13237 0.85950 0.94785 0.90630 1.12306 1.22816 1.08109 0.39493 0.46160 0.29979 1.15935 0.83086 0.85085 0.66531 1.01460 1.08253 0.94541 0.10247 0.33270 0.07150 1.15995 0.83017 0.89723 0.82627 1.06141 0.96408 0.83538 0.17751 0.30259 0.04652 1.15991 0.83024 0.90078 0.76385 1.10915 0.89149 0.88795 0.30941 0.26483 -0.01001 1.17444 0.81407 0.74244 0.54983 0.90188 0.89561 0.75787 0.15027 0.11983 0.06530 1.17446 0.81403 0.74483 0.59151 0.87171 0.91220 0.76226 0.09160 0.20064 0.03040 1.17453 0.81392 0.75376 0.55684 0.76552 0.86486 0.89912 0.01464 0.08300 0.16802 1.17448 0.81401 0.75644 0.55910 0.76573 0.83865 0.92536 0.02138 0.06985 0.17366 1.17442 0.81421 0.74631 0.61666 0.74698 0.93415 0.90433 0.06346 0.22164 0.15449 1.17439 0.81429 0.78716 0.40177 0.80408 0.82684 0.95089 0.09599 0.17342 0.11412 1.17443 0.81422 0.79188 0.44128 0.83122 0.80870 0.93992 0.11524 0.19830 0.13384 0.51248 0.21221 0.51113 0.21424 0.51396 0.22321 0.51019 0.21893 0.51386 0.26970 0.51304 0.23522 0.45583 0.18694 0.48432 0.16011 0.50840 0.20951 0.48878 0.16889 0.51017 0.21591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N C C C C C C C H H H H H H H H H H H -0.244981 -0.446007 -0.446377 -0.434650 -0.055580 -0.101107 -0.107600 -0.171531 -0.193644 -0.094203 -0.098659 -0.376653 -0.142977 -0.249001 0.275314 0.274629 0.262821 0.270880 0.216445 0.251742 0.357229 0.355569 0.282087 0.342329 0.273922 0.00000 7.43191804e-02 4.19806494e-02 4.75442166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1889 0.1067 1.2085 1.2278 -92.1439 -80.6249 -81.5543 -5.4719 -3.5573 4.7807 -7.3695 4.1494 3.2201 -5.4719 -3.5573 4.7807 7.8484 13.2849 14.0094 9.3947 -2.1620 -9.0034 -25.8875 -12.6805 22.8250 26.5013 -3096.1233 -439.4279 -612.0967 -195.5789 -273.5884 -44.0921 39.1989 -98.0322 9.3304 -476.4893 -430.8495 -179.2469 13.3867 -36.7621 -24.4532 0 -737.5461037 6.218E-9 9.013E-5 -5.4790551,3.085014,2.3940411,-4.0682267,-2.6447662,3.5543193 C01 [X(C7H11N3O4)] 0.0743192 0.0419806 0.4754422 @ 0.000204306 -0.000044141 0.000063840 -0.000067450 0.000127854 -0.000084792 0.000094127 0.000068463 -0.000078431 0.000002284 0.000057544 -0.000117567 0.000209255 -0.000019392 0.000121030 -0.000080343 0.000090224 -0.000240396 0.000029229 -0.000184794 -0.000027583 -0.000124598 -0.000038575 -0.000049196 -0.000008609 0.000029720 0.000047322 -0.000098210 -0.000084648 0.000083372 -0.000231235 0.000050403 -0.000006420 -0.000040527 -0.000020694 -0.000013687 -0.000045292 0.000194206 0.000012067 0.000003817 0.000075833 0.000149300 -0.000054475 0.000002820 -0.000069562 0.000048954 -0.000063665 -0.000035103 0.000023348 0.000032877 -0.000020000 0.000048076 -0.000022548 -0.000076739 -0.000027896 0.000000171 -0.000012180 0.000020388 -0.000026666 -0.000003894 0.000197344 -0.000109853 0.000234438 -0.000063854 -0.000078452 0.000017998 -0.000025616 -0.000008302 0.000011129 0.000009076 -0.000025381 0.000099817 -0.000022098 -0.000003004 -0.000004766 190.09259999999995 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278194 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29430.inp" -scrdir="/scratch/" chk=000278194-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 000278194 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000097 0.030154 0.009493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.910661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.0852946130 162 380 162 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.283278 0.000000 3.092261 3.763482 0.000000 3.772448 4.057911 4.115437 0.000000 2.405532 3.408373 3.646571 5.804355 0.000000 3.117960 2.766677 4.379153 6.003410 1.400466 0.000000 4.390657 5.070161 5.798926 7.906497 2.244287 2.309583 0.000000 2.444640 1.452363 2.528437 3.063073 3.271274 3.247401 5.348376 0.000000 2.416584 2.497963 1.469178 4.142252 2.521415 2.984017 4.685241 1.560388 0.000000 1.503948 2.508913 3.110512 2.483317 3.391299 3.628740 5.432483 1.549032 2.435996 0.000000 1.458735 3.204730 2.381757 4.632652 1.477441 2.505709 3.685454 2.447005 1.547427 2.423345 0.000000 2.455089 3.801702 3.314456 1.470434 4.667801 5.112263 6.774718 2.596988 3.313475 1.541758 3.424338 0.000000 3.405784 4.730779 4.707679 7.044896 1.378008 2.263502 1.354858 4.643321 3.779933 4.619650 2.583652 5.808734 0.000000 4.183492 4.017836 5.571172 7.298806 2.155990 1.357744 1.390251 4.604196 4.244833 4.879918 3.572635 6.355646 2.152783 0.000000 3.340193 2.051243 2.682184 2.626245 4.325507 4.287596 6.414870 1.103107 2.223966 2.193181 3.386311 2.654722 5.692412 5.640709 0.000000 3.337746 2.590663 2.139903 5.060776 2.627577 2.817182 4.490042 2.209952 1.106524 3.381163 2.224722 4.369074 3.784462 3.960154 2.768834 0.000000 2.112631 2.545693 4.177764 2.792088 3.787553 3.715976 5.549387 2.185520 3.319588 1.105851 3.179792 2.202179 4.949935 4.858195 2.797992 4.111087 0.000000 2.094179 4.260483 2.400706 5.182000 2.089054 3.376238 4.002050 3.358811 2.197099 3.230299 1.103370 3.873087 2.705100 4.231600 4.151647 2.809259 4.079610 0.000000 2.659925 4.633627 4.139383 2.144900 5.053818 5.593678 7.014877 3.539202 4.147204 2.180050 3.886617 1.108195 6.033105 6.724724 3.733601 5.230290 2.545255 4.207673 0.000000 2.722187 4.208408 2.602723 2.056944 4.731678 5.373941 6.925437 2.808615 3.065572 2.178630 3.318217 1.100791 5.831208 6.628284 2.751771 4.130086 3.106866 3.513450 1.798231 0.000000 3.114238 1.013824 3.997795 4.784285 2.662988 1.795558 4.103268 2.017761 2.562168 2.798505 2.870873 4.269396 3.896889 3.008484 2.888762 2.514627 2.782120 3.949590 4.967821 4.661763 0.000000 3.879879 3.894444 0.990210 4.078041 4.444156 4.983105 6.575246 2.722676 2.022254 3.564719 3.261440 3.619053 5.566381 6.217217 2.486078 2.440148 4.585970 3.383101 4.568804 2.887469 4.320152 0.000000 3.725190 5.579636 4.881422 7.423486 2.177569 3.303185 2.177513 5.266038 4.245282 5.100412 2.933126 6.084256 1.086572 3.214004 6.268595 4.359762 5.543050 2.630864 6.201694 5.980480 4.828098 5.805903 0.000000 4.067957 4.154869 4.919703 0.990655 6.102449 6.145672 8.075285 3.445555 4.718469 2.721840 5.087382 2.028498 7.328153 7.386830 3.125213 5.596294 2.620669 5.745080 2.400220 2.889690 4.863711 4.929566 7.778958 0.000000 5.083504 4.396624 6.461831 7.943604 3.203765 2.141629 2.187230 5.247648 5.074712 5.603415 4.565638 7.125026 3.200850 1.086071 6.228012 4.692008 5.429613 5.288892 7.514203 7.480363 3.403618 7.025318 4.231053 7.940902 0.000000 C7H11N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:12,14,13,10,8,9,11,7,6,5,4,2,3,1/CRV:2.3,3.3,8.2,9.2/rA:25OOOONN2N2CCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;;s2;s3s8;s1s8;s1s5s9;s4s10;s5s7;s6s7;s8;s9;s10;s11;s12;s12;s2;s3;s13;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4140111 0.4240779 0.4066324 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5301 LenP2D= 18331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.76D-03 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.336172972765 -737.252255369143 0.083917603622 -737.520466122246 -0.268210753103 -737.532399561297 -0.011933439051 -737.543443564124 -0.011044002826 -737.545825608530 -0.002382044407 -737.546020125401 -0.000194516871 -737.546033157777 -0.000013032376 -737.546035921070 -0.000002763293 -737.546122305785 -0.000086384715 -737.546122566839 -0.000000261053 -737.546122527854 0.000000038985 -737.546122636806 -0.000000108952 -737.546122645076 -0.000000008270 -737.546122645433 -0.000000000357 -737.546122645481 -0.000000000048 -737.546122645483 -0.000000000002 -737.546122645 17 7.344547028918e+02 -3.659284286864e+03 1.221198166713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 1.57D+02 5.74D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 7.75D+01 2.59D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 3.92D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 5.31D-04 2.97D-03. 58 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 8.83D-08 3.16D-05. 5 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 6.27D-12 3.49D-07. 1 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 1.20D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.398 -1.131 99.115 5.060 4.385 76.649 211.229 -1.091 187.267 17.256 16.120 125.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.200S 2018-03-25T17:30:51.000+02:00 -18.79162 -18.79100 -18.77125 -18.74378 -14.11177 -14.06521 -14.02527 -10.02430 -9.99386 -9.98436 -9.97582 -9.96406 -9.96286 -9.95029 -1.02781 -0.97849 -0.95251 -0.93602 -0.91860 -0.85525 -0.80156 -0.71582 -0.71266 -0.63486 -0.60214 -0.59709 -0.55925 -0.55156 -0.52312 -0.48798 -0.47283 -0.45696 -0.45591 -0.44139 -0.43539 -0.41668 -0.40855 -0.39780 -0.38244 -0.35951 -0.34815 -0.34230 -0.31543 -0.30872 -0.29203 -0.28717 -0.27592 -0.27231 -0.25290 -0.24744 -0.24262 -0.22760 -0.21012 -0.07466 -0.02528 0.00795 0.01373 0.05342 0.05752 0.06526 0.07784 0.09120 0.09313 0.11267 0.11786 0.12277 0.12543 0.13127 0.14384 0.14798 0.15839 0.16045 0.18064 0.19267 0.20421 0.20706 0.21591 0.23338 0.25040 0.25250 0.26247 0.27690 0.28441 0.29664 0.30850 0.32379 0.32653 0.33571 0.34258 0.35645 0.36687 0.37118 0.37950 0.38780 0.40149 0.41308 0.43510 0.44624 0.45680 0.48231 0.49003 0.49497 0.56337 0.57289 0.58507 0.59160 0.60543 0.62567 0.64852 0.66040 0.67929 0.71590 0.73571 0.76235 0.77422 0.79397 0.80301 0.80409 0.81774 0.84803 0.85127 0.90120 0.92398 0.94810 0.96303 0.97307 1.00886 1.01208 1.01565 1.04226 1.06214 1.07935 1.09211 1.10490 1.16234 1.17955 1.18140 1.20035 1.27776 1.28786 1.30805 1.34056 1.41443 1.42007 1.61683 1.71467 1.76729 1.81641 22.37888 22.42224 22.44185 22.49154 22.54975 22.60319 22.62705 31.38387 31.43895 31.46281 41.46025 41.49532 41.52827 41.57440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N C C C C C C C H H H H H H H H H H H -0.244879 -0.445939 -0.446341 -0.434634 -0.055672 -0.101020 -0.107577 -0.171628 -0.193830 -0.094114 -0.098771 -0.376761 -0.143028 -0.249017 0.275359 0.274680 0.262857 0.270997 0.216435 0.251759 0.357191 0.355567 0.282100 0.342333 0.273935 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 O O O O N N N C C C C C C C -0.244879 -0.088748 -0.090774 -0.092301 -0.055672 -0.101020 -0.107577 0.103731 0.080849 0.168742 0.172225 0.091432 0.139072 0.024918 0.00000 1.40076943e-01 -4.53915106e-01 8.72716756e-02 1.33397874e+02 -1.13120227e+00 9.91148414e+01 5.05999750e+00 4.38532713e+00 7.66493860e+01 -12.1803 -0.0002 0.0004 0.0005 8.0342 15.2678 46.1262 66.2817 97.2296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0200 66.2692 97.1966 100.9084 154.1069 188.4013 207.0714 230.6973 274.0771 305.0789 309.4673 312.7368 353.0800 390.4713 427.5223 469.6453 529.9030 652.5858 661.8826 701.1925 752.9915 766.2475 784.7517 824.5284 832.1311 860.6426 877.9058 917.9830 927.7047 955.7079 973.2806 979.3872 999.3570 1017.7177 1041.7668 1056.6778 1075.5871 1115.7641 1153.9965 1166.9201 1176.8166 1182.8799 1210.5401 1236.9073 1247.8936 1276.2174 1285.6611 1290.8819 1308.0484 1324.4254 1332.6536 1351.9681 1357.6349 1368.3772 1397.1389 1431.3459 1471.9260 1476.2758 2992.7729 3024.9671 3032.4995 3056.0273 3065.6799 3105.8380 3132.2069 3249.3652 3260.7392 3563.8914 3575.5213 6.7005 5.9474 5.0511 4.8481 4.1109 5.8186 4.6796 4.6514 3.9049 4.1493 1.8263 1.2953 2.3733 3.7716 4.8247 6.6664 4.7300 3.7758 3.4793 6.1717 2.4645 1.4560 5.0263 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