Gaussian 09 GINC-KIMIK2067 CBGUSER 000264803 EM64L-G09RevD.01 5-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 186.10059999999993 0 1 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9595.inp" -scrdir="/scratch/" chk=000264803.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 000264803 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 30 13 14 31 14 8 11 23 7 8 15 16 9 17 18 19 20 10 21 22 13 24 25 12 26 27 14 28 29 1.3807 0.9935 1.2071 1.3796 0.9939 1.208 1.4964 1.4931 1.0262 1.5335 1.5371 1.1071 1.1101 1.5331 1.1081 1.1076 1.1115 1.1137 1.5325 1.109 1.1106 1.498 1.1133 1.1129 1.5372 1.1155 1.1118 1.4947 1.118 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 13 14 8 8 11 7 7 7 8 8 15 6 6 6 9 9 17 5 5 5 6 6 19 7 7 7 10 10 21 9 9 9 13 13 24 5 5 5 12 12 26 11 11 11 14 14 28 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 30 31 11 23 23 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 13 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 2 10 10 4 12 12 112.8478 112.7474 111.7605 109.8627 109.7059 110.9797 110.1249 110.2181 110.3704 109.3875 105.6242 110.9792 109.8331 109.9957 109.9906 110.0041 105.915 109.0528 113.1513 107.6559 110.2595 109.8862 106.7548 111.2093 110.1977 110.3719 109.8241 109.696 105.3812 111.1272 110.8158 111.0104 108.6571 110.0999 104.9329 107.8515 109.2158 113.7905 109.3995 110.1631 106.3639 111.1398 109.7765 111.6169 109.6142 110.3263 104.1351 119.4142 109.3742 131.2075 119.468 109.5562 130.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 30 30 31 31 11 11 11 23 23 23 8 8 8 23 23 23 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 9 9 24 24 25 25 5 5 5 26 26 26 27 27 27 11 11 28 28 29 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 2 10 4 12 6 19 20 6 19 20 12 26 27 12 26 27 9 17 18 9 17 18 9 17 18 5 19 20 5 19 20 5 19 20 10 21 22 10 21 22 10 21 22 13 24 25 13 24 25 13 24 25 1 2 1 2 1 2 14 28 29 14 28 29 14 28 29 3 4 3 4 3 4 0.2215 -179.1226 -0.7441 179.1327 -175.7841 -52.6841 65.0341 -53.7629 69.337 -172.9447 -168.6819 -49.8791 68.7884 69.207 -171.9903 -53.3228 -179.1308 59.0309 -57.1653 -56.6132 -178.4515 65.3522 59.5308 -62.3075 -178.5037 -175.1836 60.0067 -57.399 62.4413 -62.3684 -179.7741 -53.3587 -178.1684 64.4259 -178.9212 -56.8908 59.091 -57.1749 64.8555 -179.1627 59.1182 -178.8514 -62.8696 -174.9341 -54.016 62.1729 62.8189 -176.263 -60.0741 -52.5547 68.3635 -175.4476 -157.4057 23.3537 80.4148 -98.8259 -33.99 146.7694 172.2217 50.7894 -64.1482 53.5364 -67.896 177.1664 -63.0473 175.5204 60.5828 170.0916 -10.0505 -68.3812 111.4768 45.728 -134.414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 5645 LenP2D= 18386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.19D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00203 0.00272 0.00282 0.00316 0.00337 0.00413 0.00442 0.00580 0.01805 0.01959 0.02026 0.03464 0.03495 0.03529 0.03615 0.03684 0.04157 0.04258 0.04424 0.04515 0.04793 0.04807 0.04844 0.05171 0.05245 0.05367 0.05523 0.08256 0.08327 0.08349 0.08833 0.08990 0.09539 0.09660 0.11769 0.12163 0.12200 0.12258 0.12572 0.12671 0.13190 0.13334 0.15001 0.16012 0.21683 0.21847 0.21874 0.21902 0.21995 0.22073 0.22159 0.23484 0.24207 0.24889 0.25042 0.26044 0.28184 0.28801 0.29063 0.29155 0.29524 0.31730 0.31882 0.32091 0.32261 0.32281 0.32332 0.32443 0.32457 0.32535 0.32585 0.32710 0.32764 0.32791 0.32841 0.32898 0.33074 0.33436 0.34535 0.43411 0.48315 0.48809 0.48827 0.49445 0.87584 1.00833 RFO step: Lambda=-1.15043224D-08. 1 2 3 0.00186178 0.00000381 0.00000000 0.00000330 0.00000004 0.00000004 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 R27 R28 R29 R30 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 A46 A47 A48 A49 A50 A51 A52 A53 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 D70 D71 D72 D73 2.65817 1.88207 2.36234 2.65546 1.88230 2.36360 2.79772 2.79221 1.94850 2.91913 2.91164 2.09973 2.09206 2.91835 2.09793 2.09825 2.11755 2.09468 2.91075 2.09155 2.09157 2.86467 2.09442 2.09305 2.90773 2.08895 2.11247 2.86036 2.09323 2.09091 1.90287 1.90311 2.00153 1.93500 1.94579 1.96992 1.90436 1.92274 1.90801 1.89591 1.85962 1.96524 1.90632 1.91008 1.91182 1.91120 1.85597 1.93747 1.96702 1.88123 1.90634 1.91036 1.85908 1.95631 1.91712 1.91849 1.91017 1.90890 1.84980 1.97629 1.93726 1.94124 1.87893 1.88298 1.84073 1.91464 1.89344 1.98201 1.90436 1.91256 1.85471 1.96868 1.90312 1.95057 1.89183 1.89470 1.85037 2.12358 1.93610 2.22351 2.12470 1.93826 2.22010 0.00193 -3.13679 -0.01990 3.10536 3.13364 -1.00472 1.04167 -0.92704 1.21778 -3.01902 -3.04759 -0.96883 1.08900 1.01861 3.09737 -1.12799 -3.13203 1.02315 -1.00215 -1.00713 -3.13513 1.12275 1.02861 -1.09939 -3.12470 -3.14012 0.96361 -1.06559 1.02023 -1.15922 3.09476 -1.00248 3.10125 1.07205 -3.13241 -1.00491 1.02394 -1.00753 1.11997 -3.13437 1.02153 -3.13416 -1.10531 -3.12051 -1.00488 1.03882 1.03120 -3.13635 -1.09264 -0.98820 1.12743 -3.11205 -3.10125 0.04342 1.03375 -2.10476 -0.94505 2.19962 3.04951 0.94683 -1.09305 0.97748 -1.12520 3.11811 -1.04660 3.13391 1.09403 2.90849 -0.25053 -1.26556 1.85860 0.73692 -2.42211 -0.00002 0.00000 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0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00004 0.00003 -0.00003 -0.00008 0.00007 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00006 0.00010 -0.00004 0.00004 -0.00007 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00007 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00011 -0.00006 -0.00005 0.00002 0.00000 -0.00003 0.00013 -0.00026 0.00028 -0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00008 0.00016 -0.00012 0.00007 -0.00006 -0.00013 0.00003 0.00005 -0.00008 0.00004 -0.00006 0.00002 -0.00034 -0.00054 0.00012 0.00020 -0.00017 -0.00010 -0.00016 -0.00026 -0.00019 -0.00025 -0.00030 -0.00025 -0.00027 -0.00026 -0.00021 -0.00023 -0.00082 -0.00075 -0.00073 -0.00078 -0.00071 -0.00069 -0.00080 -0.00073 -0.00071 -0.00008 -0.00014 -0.00009 -0.00013 -0.00018 -0.00013 -0.00011 -0.00016 -0.00011 -0.00056 -0.00056 -0.00054 -0.00061 -0.00061 -0.00059 -0.00063 -0.00062 -0.00060 -0.00253 -0.00210 -0.00215 -0.00262 -0.00219 -0.00225 -0.00260 -0.00217 -0.00223 -0.00329 -0.00351 -0.00363 -0.00385 -0.00373 -0.00395 0.00059 0.00034 0.00047 0.00057 0.00032 0.00046 0.00057 0.00032 0.00045 0.00227 0.00236 0.00257 0.00266 0.00242 0.00251 2.65803 1.88205 2.36237 2.65540 1.88228 2.36356 2.79769 2.79228 1.94851 2.91913 2.91162 2.09972 2.09206 2.91834 2.09794 2.09824 2.11756 2.09469 2.91083 2.09151 2.09159 2.86463 2.09434 2.09311 2.90769 2.08896 2.11246 2.86035 2.09322 2.09096 1.90292 1.90321 2.00148 1.93504 1.94572 1.96990 1.90440 1.92273 1.90804 1.89591 1.85959 1.96524 1.90630 1.91009 1.91177 1.91126 1.85596 1.93754 1.96701 1.88121 1.90636 1.91033 1.85904 1.95630 1.91723 1.91843 1.91012 1.90892 1.84980 1.97626 1.93739 1.94098 1.87921 1.88285 1.84075 1.91462 1.89343 1.98201 1.90441 1.91254 1.85470 1.96875 1.90328 1.95045 1.89190 1.89464 1.85024 2.12360 1.93615 2.22343 2.12474 1.93820 2.22012 0.00159 -3.13733 -0.01978 3.10557 3.13347 -1.00482 1.04150 -0.92730 1.21759 -3.01928 -3.04788 -0.96908 1.08874 1.01835 3.09716 -1.12822 -3.13285 1.02240 -1.00288 -1.00791 -3.13584 1.12206 1.02780 -1.10013 -3.12541 -3.14020 0.96348 -1.06568 1.02010 -1.15941 3.09462 -1.00259 3.10109 1.07194 -3.13298 -1.00547 1.02340 -1.00814 1.11936 -3.13495 1.02090 -3.13478 -1.10591 -3.12304 -1.00698 1.03667 1.02858 -3.13854 -1.09489 -0.99080 1.12526 -3.11427 -3.10454 0.03992 1.03012 -2.10861 -0.94878 2.19567 3.05009 0.94717 -1.09258 0.97805 -1.12487 3.11856 -1.04603 3.13423 1.09448 2.91076 -0.24817 -1.26299 1.86126 0.73934 -2.41960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.016414 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.974108e-08 Optimization completed on the basis of negligible forces. -- 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 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 30 13 14 31 14 8 11 23 7 8 15 16 9 17 18 19 20 10 21 22 13 24 25 12 26 27 14 28 29 1.4066 0.9959 1.2501 1.4052 0.9961 1.2508 1.4805 1.4776 1.0311 1.5447 1.5408 1.1111 1.1071 1.5443 1.1102 1.1103 1.1206 1.1085 1.5403 1.1068 1.1068 1.5159 1.1083 1.1076 1.5387 1.1054 1.1179 1.5136 1.1077 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 A47 A48 A49 A50 A51 A52 A53 13 14 8 8 11 7 7 7 8 8 15 6 6 6 9 9 17 5 5 5 6 6 19 7 7 7 10 10 21 9 9 9 13 13 24 5 5 5 12 12 26 11 11 11 14 14 28 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 30 31 11 23 23 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 13 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 2 10 10 4 12 12 109.0262 109.0402 114.679 110.8672 111.4854 112.8682 109.112 110.1647 109.3211 108.6274 106.5483 112.5998 109.2239 109.4396 109.5394 109.5037 106.3393 111.009 112.702 107.7863 109.225 109.4556 106.5176 112.0883 109.8429 109.9213 109.4448 109.3718 105.9857 113.233 110.9969 111.2251 107.6546 107.8867 105.4661 109.7007 108.486 113.5608 109.1116 109.5817 106.2672 112.7969 109.0407 111.7593 108.394 108.5585 106.0187 121.672 110.9301 127.3977 121.7364 111.0538 127.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D70 D71 D72 30 30 31 31 11 11 11 23 23 23 8 8 8 23 23 23 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 9 9 24 24 25 25 5 5 5 26 26 26 27 27 27 11 11 28 28 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 2 10 4 12 6 19 20 6 19 20 12 26 27 12 26 27 9 17 18 9 17 18 9 17 18 5 19 20 5 19 20 5 19 20 10 21 22 10 21 22 10 21 22 13 24 25 13 24 25 13 24 25 1 2 1 2 1 2 14 28 29 14 28 29 14 28 29 3 4 3 4 3 0.1106 -179.7247 -1.1403 177.9242 179.5446 -57.5664 59.683 -53.1156 69.7734 -172.9771 -174.6138 -55.5099 62.3952 58.362 177.466 -64.6289 -179.4521 58.6223 -57.419 -57.7044 -179.6299 64.3288 58.9349 -62.9906 -179.0319 -179.9157 55.211 -61.0539 58.4547 -66.4187 177.3164 -57.438 177.6887 61.4237 -179.4739 -57.5771 58.6672 -57.7271 64.1698 -179.586 58.5292 -179.574 -63.3297 -178.7922 -57.5756 59.5203 59.0837 -179.6998 -62.6038 -56.6196 64.597 -178.3071 -177.6885 2.488 59.2296 -120.5939 -54.1474 126.0291 174.7238 54.2494 -62.6274 56.0055 -64.469 178.6543 -59.9656 179.56 62.6832 166.6445 -14.3544 -72.5114 106.4897 42.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236245 0.000000 13.370290 12.501123 0.000000 12.559466 11.990674 2.236603 0.000000 8.608490 7.761495 4.798178 4.343628 0.000000 6.158967 5.331792 7.261871 6.667287 2.470541 0.000000 4.861489 4.420608 8.594318 7.740248 3.836092 1.533506 0.000000 7.385689 6.767451 6.109735 5.244068 1.496360 1.537135 2.530289 0.000000 3.670197 2.929493 9.779922 9.123083 4.996483 2.526935 1.533075 3.892138 0.000000 2.350013 2.466493 11.098174 10.252551 6.323010 3.890186 2.529613 5.059898 1.532530 0.000000 9.853009 9.134440 3.704328 2.895602 1.493117 3.816252 5.003895 2.474890 6.312349 7.533011 0.000000 11.032838 10.172851 2.349016 2.461966 2.449366 4.913756 6.256782 3.795464 7.434339 8.756126 1.537150 0.000000 1.380738 1.207147 12.278170 11.581735 7.495643 5.025447 3.856820 6.348841 2.499484 1.497956 8.795462 9.933431 0.000000 12.286529 11.543283 1.379627 1.208011 3.782882 6.229714 7.466830 4.949731 8.742883 9.989527 2.500806 1.494664 11.236534 0.000000 6.382779 5.204269 7.404021 7.002661 2.744464 1.107076 2.178419 2.184743 2.749510 4.185071 4.108836 5.093001 5.122225 6.467202 0.000000 6.287133 5.425249 7.224033 6.854314 2.657247 1.110104 2.181884 2.174396 2.775480 4.191926 4.086489 4.928413 5.182202 6.303236 1.766334 0.000000 4.934068 4.937433 8.687431 7.687717 4.114783 2.175441 1.108084 2.767208 2.177080 2.755973 5.140313 6.404865 4.173569 7.513799 3.095005 2.533922 0.000000 5.082469 4.731237 8.819093 7.792016 4.158454 2.177169 1.107610 2.754577 2.176898 2.771497 5.135503 6.515456 4.131389 7.629526 2.553440 3.099582 1.768543 0.000000 7.550887 6.979561 6.410056 5.319449 2.186840 2.186638 2.784042 1.111480 4.199759 5.203677 2.726502 4.197028 6.532014 5.184570 2.546476 3.100470 3.126053 2.544814 0.000000 7.432234 7.119061 6.246304 5.163264 2.119056 2.183534 2.758167 1.113726 4.189700 5.173833 2.740077 4.042101 6.546385 5.023059 3.105478 2.542715 2.528846 3.067965 1.785912 0.000000 3.869405 3.056834 9.758354 9.273370 5.093249 2.753481 2.180416 4.190451 1.109000 2.175154 6.486234 7.449050 2.775678 8.804251 3.054109 2.537556 2.551987 3.098227 4.744468 4.403166 0.000000 4.034933 2.701770 9.896680 9.375264 5.148957 2.774387 2.183830 4.196428 1.110583 2.174693 6.499856 7.565110 2.693634 8.921787 2.532595 3.123870 3.101519 2.542122 4.394447 4.742052 1.765399 0.000000 8.728415 7.638363 4.972587 4.823248 1.026194 2.625292 4.086083 2.082218 5.060553 6.468923 2.077447 2.721817 7.521582 4.125850 2.462704 2.863469 4.600215 4.355346 2.547043 2.975824 5.181649 4.990326 0.000000 2.774491 3.041474 11.267541 10.272605 6.521368 4.188414 2.746299 5.163667 2.191077 1.113334 7.611149 8.938310 2.133169 10.100790 4.415936 4.737130 3.036902 2.523121 5.067715 5.315809 3.106100 2.583643 6.653713 0.000000 2.449462 3.265609 11.211943 10.266383 6.537779 4.222730 2.813696 5.234015 2.193232 1.112919 7.674293 8.904140 2.151345 10.071391 4.760692 4.404695 2.579564 3.165817 5.457769 5.108176 2.532113 3.107310 6.843914 1.765411 0.000000 9.850102 9.377936 4.023362 2.723322 2.137764 4.101040 5.066540 2.643187 6.472751 7.559502 1.115476 2.178572 8.905589 2.700624 4.640813 4.342900 4.966466 5.201006 2.904862 2.440217 6.642376 6.832654 2.987620 7.627415 7.545808 0.000000 10.143204 9.400113 3.985831 2.959840 2.191964 4.223428 5.297592 2.859183 6.636847 7.794909 1.111771 2.185635 9.070183 2.786117 4.354083 4.725255 5.540986 5.201405 2.665218 3.281572 6.971801 6.721609 2.455074 7.722909 8.019631 1.783008 0.000000 10.894653 10.056743 2.688371 3.119417 2.620683 4.907804 6.271347 3.974005 7.352057 8.696795 2.185300 1.117953 9.824449 2.146083 5.190413 4.674377 6.331360 6.708820 4.626921 4.080765 7.204612 7.559619 3.000772 9.011199 8.773241 2.570247 3.109462 0.000000 11.261210 10.194895 2.524360 3.223871 2.754615 5.112854 6.550376 4.195655 7.602669 8.999588 2.203924 1.111550 10.081226 2.150299 5.054459 5.138607 6.867295 6.792359 4.543114 4.684026 7.618975 7.575480 2.597100 9.183493 9.271449 3.117038 2.554582 1.758494 0.000000 0.993451 2.363255 14.192618 13.457394 9.428287 6.965736 5.741033 8.256796 4.445538 3.247344 10.714613 11.854336 1.989623 13.142682 7.105785 7.042954 5.871393 5.976414 8.437396 8.347915 4.549380 4.663926 9.491195 3.657383 3.419502 10.754723 11.008940 11.694427 12.034277 0.000000 14.225378 13.418109 0.993941 2.362120 5.676617 8.141772 9.426185 6.918442 10.660723 11.942197 4.472154 3.245390 13.158827 1.987899 8.315857 8.133864 9.471698 9.607334 7.153179 6.984689 10.663069 10.803578 5.895279 12.076792 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85943 0.95125 0.87483 1.00304 1.22054 1.24113 0.20905 0.44389 0.48656 1.13245 0.85923 0.97486 0.82759 1.28962 1.07205 1.05077 0.43055 0.22717 0.34036 1.13231 0.85943 0.95061 0.87551 0.99577 1.20593 1.26433 0.19863 0.41958 0.51758 1.13245 0.85924 0.97458 0.82844 1.29524 1.09601 1.02081 0.42838 0.21152 0.36410 1.15947 0.83085 0.84234 0.78924 0.88976 0.96821 1.15533 0.08890 0.20227 0.34813 1.17428 0.81420 0.72364 0.61932 0.86111 0.88060 0.92298 0.06336 0.14603 0.19124 1.17428 0.81423 0.72341 0.61351 0.86568 0.88166 0.91756 0.04694 0.13494 0.18996 1.17436 0.81422 0.73154 0.62563 0.82060 0.86211 0.93629 0.04000 0.12359 0.25661 1.17427 0.81426 0.72280 0.61899 0.85209 0.88357 0.93060 0.04505 0.11434 0.22701 1.17422 0.81419 0.72581 0.63657 0.86080 0.89863 0.93707 0.06981 0.14531 0.22950 1.17433 0.81429 0.72972 0.63242 0.80077 0.88308 0.94180 0.02990 0.10731 0.25866 1.17422 0.81417 0.72659 0.63356 0.85584 0.90378 0.93641 0.08313 0.14483 0.21976 1.17463 0.81389 0.81114 0.21586 0.87391 0.84230 0.73887 0.10022 0.10790 0.15468 1.17462 0.81394 0.81151 0.21293 0.88526 0.85331 0.71864 0.09881 0.08294 0.17200 0.51466 0.29592 0.51054 0.26868 0.51419 0.29042 0.51452 0.29385 0.51606 0.29712 0.51397 0.27265 0.51258 0.27355 0.51015 0.26387 0.51118 0.25178 0.50383 0.24846 0.50426 0.24270 0.50989 0.25972 0.51417 0.28073 0.49715 0.22954 0.50426 0.25229 0.47333 0.15394 0.47292 0.15471 0.2160 0.3527 -0.4432 0.6062 -80.2574 -93.3903 -83.3902 12.8760 5.3193 -1.1406 5.4219 -7.7110 2.2891 12.8760 5.3193 -1.1406 -8.0907 -1.1716 -3.6884 6.5456 -14.3759 29.4701 -7.9327 -0.3320 -2.4236 -19.1490 -7774.0469 -379.9057 -157.2718 310.6707 155.3275 15.0210 -15.5542 28.5113 -15.2191 -2119.7821 -1707.2090 -81.6560 -107.7580 28.1122 -3.9337 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 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321196 0.000000 13.657156 12.582413 0.000000 12.773784 12.067511 2.321212 0.000000 8.788086 7.807492 4.870123 4.353955 0.000000 6.314299 5.362187 7.352449 6.711233 2.490269 0.000000 4.966865 4.443867 8.726639 7.831886 3.874149 1.544737 0.000000 7.537843 6.825760 6.198384 5.289865 1.480489 1.540773 2.571003 0.000000 3.787029 2.913977 9.917897 9.220403 5.060195 2.569954 1.544324 3.948060 0.000000 2.408344 2.482465 11.262040 10.375785 6.394571 3.940117 2.558600 5.129603 1.540303 0.000000 10.026108 9.201571 3.766716 2.912211 1.477577 3.841246 5.059872 2.490345 6.383712 7.618006 0.000000 11.250820 10.210038 2.407056 2.478887 2.466516 4.948219 6.327213 3.824128 7.515059 8.857055 1.538704 0.000000 1.406643 1.250099 12.468944 11.731398 7.611873 5.121674 3.920063 6.456688 2.551996 1.515916 8.919510 10.066693 0.000000 12.544038 11.625595 1.405206 1.250762 3.824880 6.300642 7.584320 5.022310 8.865098 10.138541 2.542353 1.513639 11.412189 0.000000 6.501640 5.304926 7.409064 7.033058 2.728157 1.111129 2.178250 2.177489 2.792047 4.227847 4.122622 5.065857 5.236234 6.484906 0.000000 6.513164 5.364743 7.361396 6.871926 2.707652 1.107069 2.188800 2.165468 2.816590 4.244996 4.099051 4.993011 5.268503 6.383878 1.777900 0.000000 5.080275 4.887887 8.887346 7.783973 4.170061 2.178996 1.110177 2.803545 2.182718 2.785897 5.196439 6.519156 4.210102 7.670015 3.094129 2.538150 0.000000 5.095178 4.853778 8.906644 7.902852 4.168522 2.181915 1.110345 2.797541 2.182382 2.791772 5.194827 6.556576 4.201464 7.732895 2.536881 3.102151 1.777337 0.000000 7.595610 7.084350 6.487155 5.420908 2.174404 2.183268 2.779793 1.120562 4.222435 5.224007 2.789779 4.231811 6.609247 5.278274 2.552992 3.092098 3.098931 2.541076 0.000000 7.642081 7.140741 6.385070 5.188445 2.103117 2.177237 2.824843 1.108456 4.257858 5.274698 2.724005 4.094890 6.661132 5.115078 3.093332 2.503559 2.602055 3.156906 1.786228 0.000000 4.080279 2.873354 9.941408 9.357814 5.182881 2.800714 2.184108 4.242634 1.106799 2.175453 6.557896 7.560105 2.796337 8.942281 3.113678 2.592833 2.545481 3.099345 4.766612 4.449213 0.000000 4.089534 2.812439 9.967039 9.462282 5.189546 2.810490 2.185123 4.243991 1.106809 2.174518 6.563258 7.600519 2.776193 9.003376 2.574916 3.153201 3.100238 2.540575 4.429613 4.796434 1.767700 0.000000 8.883264 7.722345 4.964344 4.837899 1.031104 2.663525 4.120842 2.083876 5.127216 6.533447 2.088645 2.682638 7.645922 4.123746 2.460641 2.945689 4.651825 4.349069 2.551021 2.973398 5.287519 5.034208 0.000000 2.639248 3.160400 11.424893 10.447437 6.599371 4.252538 2.805640 5.266246 2.196429 1.108317 7.728861 9.044773 2.132007 10.271039 4.451291 4.799174 3.117140 2.580554 5.121228 5.472805 3.104320 2.558308 6.706017 0.000000 2.603442 3.188854 11.421399 10.376878 6.611995 4.260803 2.824073 5.286256 2.198765 1.107593 7.745505 9.029374 2.134510 10.238453 4.792071 4.462664 2.594687 3.153140 5.438063 5.196510 2.549210 3.104856 6.912289 1.763473 0.000000 10.079587 9.425666 4.107332 2.738736 2.107361 4.126030 5.168161 2.701040 6.562700 7.691214 1.105423 2.168724 9.048787 2.755729 4.660510 4.294861 5.065340 5.357393 3.068634 2.463672 6.688696 6.916561 2.982398 7.835855 7.659590 0.000000 10.233953 9.535999 4.008134 2.953947 2.180215 4.253083 5.314584 2.836701 6.698352 7.840169 1.117870 2.184081 9.184656 2.799005 4.422874 4.751868 5.515847 5.212579 2.676111 3.179659 7.040723 6.812657 2.535259 7.792724 8.015125 1.778732 0.000000 11.212776 10.068682 2.757437 3.090810 2.660963 4.965979 6.392308 4.038398 7.470619 8.855770 2.169489 1.107691 9.996414 2.139209 5.157017 4.763250 6.523816 6.800594 4.693841 4.197763 7.352942 7.607232 2.947680 9.176135 8.983483 2.522155 3.096065 0.000000 11.416205 10.234603 2.530311 3.246506 2.768454 5.131372 6.572561 4.185346 7.652412 9.048944 2.203212 1.106461 10.183343 2.140428 5.005513 5.232209 6.936580 6.750497 4.504296 4.701095 7.733040 7.576823 2.550636 9.204631 9.349463 3.103693 2.563342 1.768518 0.000000 0.995948 2.390828 14.431485 13.636110 9.569059 7.080319 5.812430 8.375345 4.514566 3.274645 10.853186 12.027184 1.970779 13.356997 7.191653 7.212452 5.976822 5.981825 8.468533 8.517265 4.687336 4.685519 9.610648 3.547606 3.525180 10.940983 11.086806 11.952846 12.150952 0.000000 14.482632 13.482541 0.996068 2.391276 5.715443 8.204115 9.529778 6.974142 10.773430 12.079634 4.496437 3.272778 13.324933 1.969771 8.307755 8.234204 9.632464 9.673809 7.204923 7.077855 10.814496 10.859089 5.874908 12.215397 12.195991 4.691196 4.632864 3.629007 3.481730 15.279408 0.000000 3.7787346 0.1141445 0.1114692 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 5590 LenP2D= 18243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.30D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 159 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.531982390365 -707.664908415812 -0.132926025446 -707.786081693766 -0.121173277954 -706.888193394653 0.897888299113 -707.827516296861 -0.939322902208 -707.921037631714 -0.093521334853 -707.925606159701 -0.004568527986 -707.925781151428 -0.000174991728 -707.925797371085 -0.000016219657 -707.925829777295 -0.000032406210 -707.925829633219 0.000000144076 -707.925829872904 -0.000000239685 -707.925829891334 -0.000000018430 -707.925829901249 -0.000000009915 -707.925829901564 -0.000000000314 -707.925829901576 -0.000000000013 -707.925829902 16 7.051122181696e+02 -3.309916857255e+03 1.070098827071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49989763e-02 1.38745699e-01 -1.74372519e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016511038 0.022224777 0.015518033 -0.001721727 -0.062902310 -0.032284795 -0.016080314 -0.027393383 0.001436181 -0.001241287 0.070347729 -0.000161755 -0.002185141 0.020606443 0.000590659 -0.002926515 0.004671527 0.004143905 0.001319689 -0.003874905 -0.000321917 -0.004252047 -0.012586052 0.007142904 -0.000022115 -0.000749276 -0.003423674 -0.009339575 0.003547240 0.001785429 0.003623516 -0.006900253 0.008842975 0.012350984 -0.002087590 0.002063124 0.003915449 0.046994482 0.022847125 -0.001721243 -0.050869712 -0.000920709 -0.000061385 0.000524463 -0.003008724 -0.001187645 0.002667996 -0.000290190 -0.000371394 -0.000296518 0.001412284 0.000402042 0.000137456 -0.001875627 0.000235557 0.001494006 -0.003823419 0.000263486 -0.002713847 -0.002601924 -0.000257204 0.001591198 0.000292600 -0.000135259 0.002214358 0.001210577 0.001203887 -0.004785076 -0.003355107 0.000543328 -0.003426334 0.000333293 0.002635518 -0.004032673 -0.003821728 0.001295347 -0.005777067 -0.003360190 0.000143535 0.001075330 -0.002014830 -0.001127889 0.005745807 -0.004583435 -0.002351899 0.004074389 0.000714908 -0.001939100 -0.003202548 -0.002567640 0.002478363 0.003680344 0.000081665 0.070347729 0.014204564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.937943040822 -707.938014078607 -0.000071037786 -707.938014392328 -0.000000313721 -707.938192698494 -0.000178306165 -707.938190286370 0.000002412123 -707.938192927992 -0.000002641622 -707.938193011215 -0.000000083223 -707.938193020094 -0.000000008878 -707.938193020245 -0.000000000152 -707.938193020262 -0.000000000017 -707.938193020268 -0.000000000005 -707.938193020 11 7.045979626065e+02 -3.291057215308e+03 1.060957231507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V -18.812648 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0.443627 0.456894 0.487842 0.492461 0.496715 0.499060 0.510190 0.521260 0.570345 0.604367 0.609128 0.627428 0.641657 0.649632 0.666500 0.703086 0.742359 0.768125 0.773049 0.789130 0.799900 0.804500 0.826087 0.844510 0.857536 0.872875 0.887411 0.902837 0.913174 0.949888 0.964291 0.977449 0.984203 0.997109 1.003056 1.007407 1.038214 1.048658 1.075282 1.100445 1.116267 1.140219 1.155570 1.167190 1.171521 1.196813 1.229925 1.310376 1.368708 1.462665 1.546557 1.562275 1.587102 1.675181 1.683591 22.376069 22.392096 22.509591 22.551006 22.579980 22.623016 22.641180 22.665150 22.676289 31.517175 41.447631 41.450417 41.519659 41.522042 29.116187 29.116227 29.117251 29.117230 22.048931 15.958157 15.957892 15.959082 15.955909 15.959047 15.955385 15.958088 15.958220 15.957568 2.510421 2.510746 2.856942 2.858546 1.735811 1.381701 1.491322 1.520649 1.582693 1.707022 1.683710 1.467371 1.741728 1.325771 1.464712 1.102983 1.609551 0.986299 1.367329 1.918144 2.190692 1.447283 1.442868 1.429554 1.390981 1.464008 1.969361 1.368948 2.186438 1.512819 1.386553 1.209357 1.139646 1.249667 1.601981 1.142414 2.401424 2.298596 2.436843 2.434355 1.636568 2.275151 2.265507 1.570121 1.556403 1.209700 1.024184 1.175583 1.071298 1.174982 1.226191 1.420658 1.622831 1.717199 1.998507 1.588809 1.324339 1.241622 1.530194 1.550488 1.654395 1.373745 1.223388 1.331255 1.373553 1.413068 1.439636 1.524193 1.640433 1.471156 1.416282 1.737905 1.585525 1.438124 1.397537 1.343460 1.177907 1.060799 1.919164 1.340267 1.551579 1.471426 1.734208 1.991495 1.799144 2.088192 1.959462 1.907766 1.677234 2.414991 2.339944 1.440357 2.709347 2.760909 3.340881 1.690694 3.221959 2.172568 2.125109 2.156859 2.630893 2.503511 2.275593 2.552462 2.604457 2.204579 2.224095 2.536862 2.926215 2.490406 2.837871 2.605417 2.566862 2.601955 3.015368 2.776067 2.686879 3.023633 2.945072 3.000324 3.017472 2.803406 2.799608 2.916624 2.965608 2.772601 2.875742 2.719115 2.538828 2.572993 2.579224 2.621819 2.628390 2.563743 2.675629 2.573034 2.716372 2.686841 2.969361 2.818448 3.066491 4.511910 4.761692 3.732981 5.163214 5.177298 57.404265 57.403881 57.409461 57.406419 57.410702 57.394473 57.384125 57.381226 57.372749 80.072655 105.855047 105.854760 105.843195 105.842840 7.045979626065D+02 PT1912.800S Mon Mar 5 23:27:20 2018 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 26 27 28 29 30 31 O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.422041 -0.204658 -0.419680 -0.210775 -0.274513 -0.396760 -0.362178 -0.384951 -0.382997 -0.491899 -0.372289 -0.492293 0.166611 0.176031 0.189419 0.220778 0.195396 0.191633 0.186813 0.213379 0.213869 0.225981 0.237036 0.247706 0.253036 0.230391 0.205101 0.273311 0.243450 0.372727 0.372367 0.00000 -10.04202 -10.04032 -9.92566 -9.92004 -9.91948 -9.91928 -9.90026 -9.89877 -9.89452 -1.01874 -1.01745 -0.93878 -0.93767 -0.82568 -0.74008 -0.71799 -0.69125 -0.63742 -0.59640 -0.56473 -0.53832 -0.52680 -0.52021 -0.45387 -0.44795 -0.44406 -0.44070 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1.46267 1.54656 1.56228 1.58710 1.67518 1.68359 22.37607 22.39210 22.50959 22.55101 22.57998 22.62302 22.64118 22.66515 22.67629 31.51717 41.44763 41.45042 41.51966 41.52204 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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|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|V|V|V|V|V|V|V|V|V|V -18.81265 -18.81133 -18.77047 -18.76974 -13.98296 -10.04202 -10.04032 -9.92566 -9.92004 -9.91948 -9.91928 -9.90026 -9.89877 -9.89452 -1.01874 -1.01745 -0.93878 -0.93767 -0.82568 -0.74008 -0.71799 -0.69125 -0.63742 -0.59640 -0.56473 -0.53832 -0.52680 -0.52021 -0.45387 -0.44795 -0.44406 -0.44070 -0.42086 -0.41552 -0.41302 -0.40342 -0.38791 -0.38285 -0.37132 -0.35721 -0.34560 -0.34247 -0.33609 -0.32883 -0.32410 -0.31364 -0.29961 -0.29767 -0.28881 -0.28479 -0.27897 -0.27737 -0.23666 -0.23543 -0.17204 -0.05383 -0.05293 0.03623 0.03692 0.05956 0.07725 0.08566 0.09433 0.10235 0.11686 0.12317 0.13182 0.14124 0.14344 0.15034 0.15684 0.15976 0.16703 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 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0.50702 0.25425 0.50570 0.24293 0.50597 0.24104 0.51359 0.25253 0.51210 0.29278 0.50175 0.22781 0.50676 0.25597 0.47342 0.15082 0.47331 0.15141 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 26 27 28 29 30 31 O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.417557 -0.230753 -0.416020 -0.236943 -0.280529 -0.393621 -0.354450 -0.372102 -0.370965 -0.486940 -0.352706 -0.485389 0.172429 0.186589 0.182829 0.220950 0.189740 0.187520 0.179572 0.212123 0.218090 0.217278 0.238729 0.251377 0.252991 0.233880 0.195124 0.270436 0.237274 0.375763 0.375281 0.00000 8.61613903e-02 1.81345222e-01 -4.21201225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2190 0.4609 -1.0706 1.1860 -79.0723 -95.3843 -82.6756 14.0787 3.1951 0.1964 6.6384 -9.6736 3.0351 14.0787 3.1951 0.1964 -3.5530 3.5919 -6.3901 -3.5858 -12.2622 -5.8382 1.7601 -0.4668 -4.6053 3.2263 -7934.1716 -408.3531 -133.2519 318.9724 52.6674 7.7733 -8.7102 6.8115 -8.9601 -2241.8364 -1732.2003 -79.6465 -59.9444 10.1730 -6.3335 0 -707.938193 3.697E-9 8.884E-6 4.935519,-7.192073,2.256554,10.4671371,2.3754724,0.146022 C01 [X(C9H17N1O4)] 0.0861614 0.1813452 -0.4212012 @ -0.000011683 -0.000010056 -0.000007525 -0.000003484 -0.000008756 -0.000004928 0.000000879 -0.000002350 0.000017561 0.000000599 -0.000004242 -0.000012774 0.000006737 0.000022251 -0.000020444 0.000001659 0.000000294 -0.000000719 0.000003017 -0.000002706 -0.000005204 -0.000021151 -0.000022530 0.000006504 -0.000001258 -0.000000765 0.000013294 -0.000009373 0.000010990 -0.000013384 0.000005084 -0.000021058 0.000009510 0.000017760 0.000010693 0.000020560 0.000026973 0.000021215 0.000004835 -0.000012158 0.000004164 0.000006075 -0.000001100 0.000001312 -0.000001129 0.000003306 -0.000001769 -0.000001509 -0.000001482 0.000001437 0.000001773 -0.000001570 0.000002036 0.000000599 0.000004246 0.000004272 -0.000001272 0.000002406 0.000000354 0.000001639 0.000006210 0.000002151 -0.000007369 -0.000005191 0.000000626 -0.000006164 0.000005497 0.000001123 0.000010136 0.000000692 -0.000002898 0.000002435 -0.000003514 0.000003147 0.000002566 -0.000001262 0.000004478 -0.000000116 -0.000007218 -0.000001961 0.000007298 -0.000005674 -0.000012791 -0.000012228 0.000002181 0.000001443 -0.000008719 -0.000000163 0.000005542 -0.000002382 -0.000000965 -0.000005646 0.000001081 186.10059999999993 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264803 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4751.inp" -scrdir="/scratch/" chk=000264803-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264803 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000084 0.000025 0.182715 0.028922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.379229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.5638472519 174 404 174 55 55 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 31 31 31 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 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321195 0.000000 13.657155 12.582413 0.000000 12.773784 12.067512 2.321212 0.000000 8.788085 7.807492 4.870123 4.353955 0.000000 6.314299 5.362187 7.352449 6.711233 2.490269 0.000000 4.966865 4.443868 8.726639 7.831886 3.874149 1.544737 0.000000 7.537843 6.825761 6.198383 5.289865 1.480488 1.540774 2.571004 0.000000 3.787029 2.913977 9.917897 9.220403 5.060195 2.569954 1.544324 3.948060 0.000000 2.408344 2.482465 11.262039 10.375785 6.394571 3.940117 2.558600 5.129603 1.540303 0.000000 10.026108 9.201571 3.766716 2.912211 1.477576 3.841246 5.059872 2.490344 6.383712 7.618006 0.000000 11.250819 10.210038 2.407056 2.478888 2.466515 4.948219 6.327212 3.824127 7.515059 8.857054 1.538703 0.000000 1.406642 1.250099 12.468944 11.731398 7.611874 5.121674 3.920063 6.456689 2.551997 1.515916 8.919510 10.066692 0.000000 12.544038 11.625595 1.405206 1.250762 3.824880 6.300642 7.584320 5.022310 8.865098 10.138540 2.542353 1.513639 11.412189 0.000000 6.501640 5.304927 7.409064 7.033058 2.728157 1.111129 2.178251 2.177490 2.792047 4.227848 4.122622 5.065856 5.236235 6.484906 0.000000 6.513164 5.364743 7.361395 6.871926 2.707652 1.107069 2.188800 2.165468 2.816590 4.244996 4.099051 4.993010 5.268504 6.383878 1.777900 0.000000 5.080275 4.887887 8.887345 7.783973 4.170061 2.178996 1.110176 2.803545 2.182718 2.785897 5.196439 6.519155 4.210102 7.670014 3.094129 2.538150 0.000000 5.095178 4.853778 8.906644 7.902852 4.168523 2.181916 1.110345 2.797541 2.182382 2.791772 5.194828 6.556576 4.201464 7.732895 2.536882 3.102151 1.777336 0.000000 7.595609 7.084350 6.487155 5.420909 2.174404 2.183268 2.779792 1.120562 4.222435 5.224007 2.789779 4.231811 6.609246 5.278274 2.552993 3.092098 3.098930 2.541076 0.000000 7.642081 7.140741 6.385069 5.188444 2.103116 2.177237 2.824843 1.108455 4.257859 5.274698 2.724005 4.094889 6.661133 5.115078 3.093332 2.503559 2.602055 3.156906 1.786228 0.000000 4.080279 2.873354 9.941408 9.357814 5.182881 2.800713 2.184107 4.242634 1.106799 2.175452 6.557896 7.560104 2.796337 8.942281 3.113678 2.592833 2.545480 3.099344 4.766612 4.449213 0.000000 4.089534 2.812440 9.967038 9.462282 5.189546 2.810490 2.185123 4.243991 1.106809 2.174518 6.563258 7.600519 2.776194 9.003375 2.574916 3.153201 3.100238 2.540575 4.429612 4.796434 1.767700 0.000000 8.883263 7.722345 4.964344 4.837900 1.031104 2.663525 4.120842 2.083876 5.127215 6.533447 2.088645 2.682637 7.645921 4.123746 2.460640 2.945689 4.651825 4.349069 2.551022 2.973397 5.287518 5.034208 0.000000 2.639249 3.160400 11.424893 10.447437 6.599371 4.252538 2.805640 5.266246 2.196429 1.108318 7.728861 9.044772 2.132007 10.271039 4.451291 4.799174 3.117140 2.580553 5.121228 5.472805 3.104320 2.558307 6.706016 0.000000 2.603442 3.188853 11.421399 10.376879 6.611996 4.260803 2.824073 5.286257 2.198766 1.107592 7.745505 9.029374 2.134510 10.238453 4.792072 4.462664 2.594688 3.153140 5.438064 5.196511 2.549210 3.104856 6.912289 1.763473 0.000000 10.079587 9.425667 4.107332 2.738736 2.107361 4.126030 5.168161 2.701040 6.562700 7.691214 1.105423 2.168723 9.048787 2.755728 4.660510 4.294861 5.065339 5.357393 3.068634 2.463672 6.688696 6.916561 2.982398 7.835855 7.659590 0.000000 10.233952 9.535999 4.008134 2.953948 2.180215 4.253083 5.314584 2.836700 6.698352 7.840169 1.117870 2.184081 9.184656 2.799005 4.422874 4.751867 5.515846 5.212578 2.676111 3.179658 7.040722 6.812656 2.535259 7.792723 8.015125 1.778732 0.000000 11.212776 10.068682 2.757437 3.090811 2.660962 4.965979 6.392308 4.038397 7.470619 8.855770 2.169488 1.107690 9.996415 2.139209 5.157016 4.763249 6.523816 6.800594 4.693841 4.197763 7.352942 7.607231 2.947679 9.176135 8.983483 2.522155 3.096064 0.000000 11.416205 10.234604 2.530311 3.246506 2.768454 5.131372 6.572561 4.185346 7.652412 9.048944 2.203212 1.106462 10.183344 2.140429 5.005513 5.232209 6.936579 6.750497 4.504296 4.701095 7.733040 7.576823 2.550636 9.204631 9.349464 3.103693 2.563343 1.768517 0.000000 0.995948 2.390828 14.431484 13.636110 9.569059 7.080319 5.812430 8.375345 4.514566 3.274645 10.853186 12.027183 1.970779 13.356997 7.191654 7.212453 5.976822 5.981825 8.468533 8.517265 4.687337 4.685519 9.610648 3.547606 3.525180 10.940983 11.086805 11.952846 12.150953 0.000000 14.482632 13.482542 0.996068 2.391277 5.715443 8.204116 9.529778 6.974141 10.773430 12.079634 4.496437 3.272779 13.324933 1.969771 8.307755 8.234205 9.632464 9.673809 7.204924 7.077855 10.814496 10.859089 5.874908 12.215398 12.195992 4.691196 4.632864 3.629007 3.481731 15.279409 0.000000 C9H17NO4 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 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:7,9,6,10,12,8,11,13,14,5,1,2,3,4/CRV:8.3,9.3,12.1,14.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s9;s5;s11;s1s2s10;s3s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7787354 0.1141445 0.1114692 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= 7021 NPrTT= 35325 LenC2= 5590 LenP2D= 18243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.30D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.537317027455 -707.661934553440 -0.124617525986 -707.738447738756 -0.076513185316 -707.056290188196 0.682157550560 -707.883618847772 -0.827328659576 -707.922355520305 -0.038736672533 -707.937721774834 -0.015366254529 -707.938200673038 -0.000478898203 -707.938214415557 -0.000013742520 -707.938145053390 0.000069362167 -707.938144703694 0.000000349697 -707.938145183401 -0.000000479708 -707.938145187079 -0.000000003678 -707.938145196488 -0.000000009408 -707.938145196886 -0.000000000398 -707.938145196886 -0.000000000001 -707.938145196906 -0.000000000020 -707.938145197 17 7.045980976120e+02 -3.291057404892e+03 1.060957314831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596707. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.82D-15 1.04D-09 XBig12= 1.54D+02 5.35D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.82D-15 1.04D-09 XBig12= 8.91D+01 2.13D+00. 93 vectors produced by pass 2 Test12= 6.82D-15 1.04D-09 XBig12= 2.48D-01 5.46D-02. 93 vectors produced by pass 3 Test12= 6.82D-15 1.04D-09 XBig12= 1.16D-04 7.51D-04. 48 vectors produced by pass 4 Test12= 6.82D-15 1.04D-09 XBig12= 9.81D-09 9.48D-06. 4 vectors produced by pass 5 Test12= 6.82D-15 1.04D-09 XBig12= 4.26D-13 5.43D-08. 1 vectors produced by pass 6 Test12= 6.82D-15 1.04D-09 XBig12= 1.81D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.618 -1.563 111.373 -0.614 0.784 81.834 191.881 -5.736 227.766 -1.366 3.965 138.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.800S Mon Mar 5 23:32:05 2018 -18.81265 -18.81133 -18.77047 -18.76974 -13.98295 -10.04202 -10.04032 -9.92566 -9.92004 -9.91947 -9.91928 -9.90026 -9.89876 -9.89451 -1.01874 -1.01745 -0.93878 -0.93767 -0.82568 -0.74007 -0.71799 -0.69125 -0.63742 -0.59640 -0.56472 -0.53832 -0.52680 -0.52021 -0.45387 -0.44795 -0.44406 -0.44070 -0.42086 -0.41552 -0.41302 -0.40342 -0.38791 -0.38285 -0.37132 -0.35721 -0.34560 -0.34246 -0.33609 -0.32883 -0.32410 -0.31364 -0.29961 -0.29767 -0.28881 -0.28479 -0.27897 -0.27737 -0.23666 -0.23543 -0.17203 -0.05383 -0.05292 0.03623 0.03692 0.05956 0.07725 0.08566 0.09433 0.10235 0.11686 0.12317 0.13182 0.14124 0.14344 0.15034 0.15684 0.15976 0.16703 0.17154 0.17965 0.18509 0.18828 0.19077 0.20182 0.20487 0.20683 0.22217 0.23121 0.23438 0.24003 0.24880 0.26937 0.27232 0.27466 0.27823 0.29040 0.29825 0.31215 0.32306 0.32905 0.34292 0.35664 0.36616 0.37301 0.38311 0.38761 0.39704 0.42215 0.43068 0.44005 0.44363 0.45689 0.48784 0.49246 0.49671 0.49906 0.51019 0.52126 0.57035 0.60437 0.60913 0.62743 0.64166 0.64963 0.66650 0.70309 0.74236 0.76813 0.77306 0.78913 0.79991 0.80450 0.82609 0.84451 0.85754 0.87288 0.88741 0.90284 0.91318 0.94989 0.96430 0.97746 0.98421 0.99712 1.00306 1.00741 1.03822 1.04866 1.07528 1.10045 1.11627 1.14022 1.15557 1.16719 1.17153 1.19681 1.22993 1.31038 1.36871 1.46267 1.54656 1.56227 1.58711 1.67518 1.68359 22.37607 22.39210 22.50960 22.55101 22.57998 22.62302 22.64118 22.66516 22.67630 31.51718 41.44763 41.45042 41.51966 41.52204 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 26 27 28 29 30 31 O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.417553 -0.230745 -0.416019 -0.236946 -0.280557 -0.393575 -0.354419 -0.372034 -0.370902 -0.486940 -0.352673 -0.485406 0.172409 0.186594 0.182804 0.220928 0.189721 0.187498 0.179553 0.212105 0.218067 0.217260 0.238719 0.251375 0.252984 0.233877 0.195119 0.270440 0.237271 0.375765 0.375282 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 C C C C C C C C C -0.041788 -0.230745 -0.040737 -0.236946 -0.041838 0.010157 0.022799 0.019625 0.064425 0.017419 0.076323 0.022305 0.172409 0.186594 0.00000 8.78105247e-02 -1.43474540e-01 4.35241914e-01 1.62617842e+02 -1.56309717e+00 1.11372743e+02 -6.14413847e-01 7.84369425e-01 8.18337006e+01 -19.1936 -5.0374 -0.0007 0.0007 0.0009 5.2946 12.9374 18.5528 27.1107 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1027 17.4716 26.4122 32.9951 48.4463 63.9587 85.4358 97.9726 112.6517 135.7370 154.0540 163.4693 165.3371 258.9497 319.5385 370.9745 457.1775 463.0590 500.2046 505.8608 521.7290 585.0966 593.7909 637.2117 645.9704 686.5462 726.7581 760.4750 794.8936 837.2077 857.1788 867.5771 948.0636 996.5499 1007.3699 1023.0104 1046.5993 1053.9012 1069.4442 1080.3085 1087.9133 1108.0824 1121.1475 1140.7614 1149.7057 1197.6647 1223.5075 1228.7685 1243.7514 1254.7529 1266.6243 1277.0460 1286.1305 1291.1562 1298.9919 1322.7188 1348.7427 1365.5232 1372.2313 1400.9491 1437.8628 1441.4584 1455.0399 1465.1784 1468.0159 1481.6522 1488.6129 1497.1605 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