Gaussian 09 GINC-KIMIK2031 CBGUSER 000296029 EM64L-G09RevD.01 17-Apr-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 210.1219999999999 0 1 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19236.inp" -scrdir="/scratch/" chk=000296029.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296029 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 12 12 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 7 9 15 31 5 5 14 7 8 17 18 19 20 12 21 22 10 11 13 15 14 23 24 25 26 16 27 16 28 29 30 1.4683 1.3695 1.4319 0.9802 1.2198 1.2209 1.488 1.5256 1.5336 1.1093 1.109 1.1027 1.1029 1.526 1.1085 1.1085 1.4229 1.3967 1.392 1.5054 1.4033 1.0916 1.0964 1.0965 1.0967 1.4032 1.0959 1.3943 1.111 1.1084 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 3 3 4 7 7 7 8 8 17 1 1 1 6 6 19 6 6 6 12 12 21 1 1 10 9 9 13 9 9 14 8 8 8 24 24 25 10 10 16 5 5 11 2 2 2 10 10 28 13 13 14 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 31 4 14 14 8 17 18 17 18 18 6 19 20 19 20 20 12 21 22 21 22 22 10 11 11 13 15 15 14 23 23 24 25 26 25 26 26 16 27 27 11 16 16 10 28 29 28 29 29 14 30 30 118.3134 110.336 124.7417 117.6325 117.6258 110.8753 109.7771 109.8342 110.5318 110.5406 105.1304 102.4113 108.4772 108.3872 113.0902 113.0509 110.8983 111.3342 110.0608 110.0515 109.6363 109.6266 105.9899 113.4628 125.2818 121.2554 118.8398 120.0098 121.1458 117.8904 122.5383 119.5714 111.7932 111.7804 111.1177 107.3496 107.2787 107.2702 120.9764 119.0233 120.0003 118.3898 119.372 122.2382 111.4456 102.9537 109.7172 111.1365 111.9043 109.3103 118.7989 120.7085 120.4924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 31 31 31 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 13 13 13 9 9 23 23 10 10 27 27 5 5 11 11 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 9 9 15 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 19 20 10 11 10 28 29 11 16 11 16 1 19 20 1 19 20 1 19 20 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 13 15 13 15 14 23 14 23 16 27 16 27 2 28 29 2 28 29 5 16 5 16 14 30 14 30 13 30 13 30 179.6353 59.8384 -60.6528 -179.1076 0.8582 -66.1015 174.6969 58.4086 -179.7085 0.3137 0.2337 -179.7441 179.5833 -63.8913 63.182 57.1699 173.6953 -59.2313 -57.9533 58.5721 -174.3545 179.9939 58.2112 -58.2421 -58.0326 -179.8154 63.7314 57.942 -63.8407 179.706 -60.1787 60.1929 179.9974 61.8502 -177.7782 -57.9737 177.8109 -61.8175 57.987 -179.7299 -0.4936 0.3027 179.5391 179.9513 -0.0186 -0.0853 179.9448 -0.3646 179.6276 -179.592 0.4002 152.1918 -93.5989 28.9192 -28.5898 85.6195 -151.8623 179.9478 -0.075 -0.0814 179.8958 0.211 -179.9563 -179.7812 0.0515 179.9918 0.1588 0.0149 -179.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 8001 NPrTT= 40851 LenC2= 7023 LenP2D= 22914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00321 0.00421 0.00426 0.00528 0.00801 0.00949 0.01466 0.01650 0.01940 0.02031 0.02078 0.02090 0.02100 0.02124 0.02128 0.02154 0.03564 0.03617 0.04847 0.04865 0.05372 0.05526 0.05557 0.05693 0.06003 0.07328 0.08251 0.08300 0.09865 0.11152 0.11859 0.12112 0.12166 0.13539 0.14189 0.15644 0.15972 0.15999 0.16000 0.16023 0.16071 0.16295 0.19475 0.21906 0.21942 0.22212 0.22615 0.22884 0.24266 0.24652 0.24982 0.25011 0.25079 0.26304 0.28973 0.29360 0.29814 0.30400 0.31913 0.32346 0.32682 0.32715 0.32751 0.32762 0.32817 0.33349 0.33371 0.33645 0.34077 0.34090 0.34157 0.34241 0.34544 0.34745 0.36898 0.40115 0.41506 0.41755 0.45413 0.45552 0.45980 0.47061 0.51394 0.53056 0.75503 0.95266 RFO step: Lambda=-1.59861510D-07. 1 2 0.00053767 0.00000060 0.00000050 0.00000014 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 R31 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 2.80061 2.64210 2.77001 1.87262 2.44035 2.44455 2.80119 2.88908 2.92386 2.09176 2.09183 2.09674 2.09648 2.91680 2.09576 2.09564 2.70164 2.66537 2.66650 2.87670 2.66913 2.06309 2.08998 2.09005 2.08794 2.66685 2.06794 2.66168 2.08689 2.09482 2.06419 2.06248 1.90382 2.16076 2.06235 2.06008 1.95371 1.90169 1.90446 1.91707 1.91792 1.86685 1.87064 1.90631 1.90362 1.94280 1.94088 1.89893 1.95936 1.91289 1.91124 1.91027 1.90999 1.85727 2.00964 2.16494 2.10861 2.07438 2.08876 2.12004 2.06268 2.14972 2.07078 1.93851 1.93793 1.94155 1.87988 1.88170 1.88167 2.12081 2.05928 2.10303 2.06157 2.08098 2.14064 1.97544 1.82556 1.95264 1.92365 1.91448 1.86723 2.05918 2.13246 2.09154 3.13782 1.03099 -1.04236 -3.13927 0.00259 -1.18575 3.00303 0.98790 -3.13762 0.00461 0.00350 -3.13746 3.11712 -1.08254 1.03796 0.99331 3.07684 -1.08585 -1.03929 1.04424 -3.11845 3.13941 1.01269 -1.01857 -1.02883 3.12763 1.09637 1.02037 -1.10635 -3.13761 -1.04719 1.04420 3.13988 1.08102 -3.11077 -1.01509 3.11008 -1.08172 1.01396 -3.12858 0.00956 0.01276 -3.13229 3.13375 -0.00614 -0.00756 3.13573 -0.00942 3.12016 3.13569 -0.01791 2.87741 -1.36835 0.68318 -0.26773 1.76970 -2.46196 3.14110 -0.00115 -0.00212 3.13881 0.00103 3.13802 -3.12826 0.00873 -3.13783 0.00826 0.00442 -3.13267 -0.00003 0.00006 0.00003 0.00002 0.00010 0.00008 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00000 0.00002 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00005 0.00010 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00006 0.00004 -0.00010 -0.00010 0.00067 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00009 -0.00007 0.00014 -0.00020 0.00000 0.00001 0.00000 0.00000 0.00009 0.00002 -0.00014 0.00000 0.00002 -0.00004 -0.00012 -0.00005 0.00007 -0.00010 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00007 -0.00003 -0.00003 -0.00005 0.00008 0.00010 -0.00007 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00000 -0.00006 0.00006 0.00005 -0.00011 -0.00015 0.00005 0.00010 -0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00003 0.00005 -0.00001 -0.00004 -0.00023 -0.00014 0.00037 -0.00013 0.00006 0.00013 0.00004 -0.00005 -0.00004 -0.00027 -0.00001 0.00028 0.00016 0.00010 0.00024 -0.00016 -0.00019 -0.00103 -0.00105 -0.00110 -0.00017 -0.00016 0.00014 0.00015 0.00020 0.00018 0.00021 0.00021 0.00019 0.00023 0.00017 0.00015 0.00018 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00015 0.00015 0.00014 0.00011 0.00005 0.00008 0.00014 0.00008 0.00011 0.00008 0.00002 0.00005 -0.00009 -0.00004 -0.00005 -0.00001 0.00002 0.00010 -0.00002 0.00006 0.00008 0.00023 0.00003 0.00018 -0.00062 -0.00060 -0.00065 -0.00057 -0.00055 -0.00060 0.00007 0.00007 0.00000 -0.00001 -0.00003 -0.00002 -0.00019 -0.00018 -0.00005 -0.00006 -0.00004 -0.00006 -0.00009 0.00012 0.00007 -0.00001 0.00016 0.00014 -0.00014 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00009 0.00007 0.00008 -0.00001 -0.00007 -0.00009 0.00012 0.00007 -0.00006 -0.00008 0.00006 0.00002 -0.00013 0.00009 0.00004 0.00004 -0.00005 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00005 0.00005 -0.00001 0.00013 -0.00007 -0.00006 -0.00014 0.00018 -0.00004 -0.00003 -0.00004 -0.00006 0.00004 0.00006 0.00005 -0.00005 -0.00017 0.00022 -0.00007 -0.00011 0.00018 -0.00011 0.00019 -0.00004 -0.00001 -0.00007 0.00007 -0.00012 0.00013 -0.00001 -0.00048 -0.00047 -0.00038 -0.00087 -0.00049 -0.00165 -0.00170 -0.00186 0.00012 0.00006 -0.00022 -0.00029 0.00040 0.00028 0.00027 0.00046 0.00034 0.00032 0.00029 0.00017 0.00015 0.00010 0.00014 0.00006 0.00015 0.00019 0.00011 0.00013 0.00017 0.00009 0.00007 0.00007 0.00007 0.00003 0.00002 0.00002 0.00013 0.00012 0.00012 0.00034 0.00020 -0.00003 -0.00017 -0.00032 -0.00043 0.00008 -0.00003 -0.00010 -0.00001 0.00004 0.00013 0.00089 0.00104 0.00108 0.00075 0.00090 0.00093 -0.00006 0.00000 0.00004 0.00010 0.00018 0.00001 0.00008 -0.00008 -0.00006 0.00010 -0.00013 0.00003 0.00001 0.00013 0.00001 0.00003 0.00006 0.00004 0.00054 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00001 0.00000 -0.00015 0.00013 -0.00004 0.00013 -0.00019 -0.00002 0.00000 0.00000 -0.00002 0.00009 0.00001 -0.00012 0.00001 -0.00001 -0.00004 -0.00022 0.00001 0.00016 -0.00012 -0.00004 -0.00010 0.00010 0.00003 -0.00006 -0.00008 0.00012 -0.00001 -0.00017 0.00004 0.00012 0.00014 -0.00012 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00005 0.00002 0.00005 -0.00007 0.00019 -0.00002 -0.00018 -0.00029 0.00022 0.00007 -0.00006 -0.00007 -0.00005 0.00002 0.00009 0.00009 0.00000 -0.00018 0.00018 -0.00030 -0.00025 0.00055 -0.00024 0.00025 0.00009 0.00002 -0.00012 0.00003 -0.00038 0.00012 0.00026 -0.00032 -0.00036 -0.00014 -0.00103 -0.00068 -0.00269 -0.00274 -0.00296 -0.00004 -0.00010 -0.00008 -0.00013 0.00060 0.00046 0.00048 0.00067 0.00053 0.00055 0.00046 0.00031 0.00034 0.00020 0.00023 0.00015 0.00021 0.00025 0.00017 0.00028 0.00031 0.00023 0.00019 0.00012 0.00015 0.00017 0.00010 0.00013 0.00020 0.00014 0.00017 0.00025 0.00016 -0.00008 -0.00018 -0.00030 -0.00033 0.00006 0.00003 -0.00002 0.00022 0.00007 0.00032 0.00027 0.00044 0.00042 0.00017 0.00035 0.00033 0.00001 0.00007 0.00004 0.00010 0.00015 0.00000 -0.00011 -0.00026 -0.00011 0.00003 -0.00017 -0.00002 2.80062 2.64223 2.77002 1.87265 2.44041 2.44458 2.80173 2.88908 2.92387 2.09174 2.09182 2.09677 2.09650 2.91686 2.09576 2.09564 2.70149 2.66550 2.66646 2.87683 2.66894 2.06306 2.08998 2.09005 2.08792 2.66693 2.06795 2.66156 2.08691 2.09482 2.06414 2.06226 1.90384 2.16092 2.06223 2.06004 1.95362 1.90178 1.90449 1.91701 1.91784 1.86697 1.87063 1.90614 1.90366 1.94292 1.94102 1.89881 1.95932 1.91291 1.91127 1.91026 1.90996 1.85732 2.00966 2.16499 2.10854 2.07457 2.08874 2.11986 2.06239 2.14995 2.07084 1.93845 1.93786 1.94150 1.87990 1.88179 1.88176 2.12081 2.05910 2.10321 2.06127 2.08072 2.14119 1.97520 1.82581 1.95274 1.92368 1.91436 1.86726 2.05880 2.13258 2.09180 3.13750 1.03063 -1.04250 -3.14030 0.00191 -1.18843 3.00029 0.98493 -3.13766 0.00451 0.00342 -3.13759 3.11772 -1.08208 1.03844 0.99398 3.07737 -1.08530 -1.03883 1.04455 -3.11811 3.13961 1.01292 -1.01842 -1.02862 3.12788 1.09654 1.02065 -1.10604 -3.13738 -1.04701 1.04432 3.14003 1.08119 -3.11067 -1.01496 3.11028 -1.08158 1.01413 -3.12833 0.00972 0.01268 -3.13246 3.13345 -0.00647 -0.00750 3.13577 -0.00945 3.12039 3.13576 -0.01759 2.87768 -1.36791 0.68360 -0.26755 1.77005 -2.46163 3.14110 -0.00109 -0.00208 3.13891 0.00118 3.13801 -3.12836 0.00847 -3.13794 0.00829 0.00425 -3.13270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000023 0.002252 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514060e-07 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 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 7 9 15 31 5 5 14 7 8 17 18 19 20 12 21 22 10 11 13 15 14 23 24 25 26 16 27 16 28 29 30 1.482 1.3981 1.4658 0.991 1.2914 1.2936 1.4823 1.5288 1.5472 1.1069 1.107 1.1095 1.1094 1.5435 1.109 1.109 1.4296 1.4105 1.411 1.5223 1.4124 1.0917 1.106 1.106 1.1049 1.4112 1.0943 1.4085 1.1043 1.1085 1.0923 -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 = 0.0001|-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 = -0.0001|-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 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 7 15 3 3 4 7 7 7 8 8 17 1 1 1 6 6 19 6 6 6 12 12 21 1 1 10 9 9 13 9 9 14 8 8 8 24 24 25 10 10 16 5 5 11 2 2 2 10 10 28 13 13 14 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 31 4 14 14 8 17 18 17 18 18 6 19 20 19 20 20 12 21 22 21 22 22 10 11 11 13 15 15 14 23 23 24 25 26 25 26 26 16 27 27 11 16 16 10 28 29 28 29 29 14 30 30 118.1713 109.0811 123.8023 118.1639 118.0338 111.9394 108.9586 109.1175 109.8402 109.8886 106.9627 107.18 109.2233 109.0694 111.3144 111.204 108.8007 112.2633 109.6007 109.5062 109.4507 109.4341 106.414 115.1437 124.0419 120.8144 118.8533 119.677 121.4694 118.183 123.17 118.6469 111.0686 111.035 111.2425 107.709 107.8135 107.8119 121.5135 117.9883 120.4946 118.1191 119.2312 122.6497 113.1846 104.5968 111.8783 110.2171 109.6916 106.9847 117.9823 122.181 119.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 31 31 31 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 1 1 11 11 1 1 10 10 9 9 15 15 9 9 9 13 13 13 9 9 23 23 10 10 27 27 5 5 11 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 9 9 15 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 19 20 10 11 10 28 29 11 16 11 16 1 19 20 1 19 20 1 19 20 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 13 15 13 15 14 23 14 23 16 27 16 27 2 28 29 2 28 29 5 16 5 16 14 30 14 30 13 30 13 179.784 59.0713 -59.7227 -179.8668 0.1484 -67.9383 172.061 56.6023 -179.7724 0.2639 0.2007 -179.763 178.5977 -62.0249 59.4706 56.9125 176.2899 -62.2146 -59.5468 59.8306 -178.6739 179.8752 58.0229 -58.3598 -58.9475 179.2002 62.8174 58.4631 -63.3892 -179.772 -59.9997 59.8282 179.9019 61.9381 -178.2341 -58.1604 178.1942 -61.9779 58.0958 -179.2544 0.5477 0.731 -179.4669 179.5508 -0.3517 -0.4333 179.6643 -0.5398 178.7721 179.6618 -1.0263 164.8636 -78.4006 39.1433 -15.3397 101.3962 -141.0599 179.9716 -0.0661 -0.1215 179.8409 0.0591 179.7951 -179.2358 0.5002 -179.7846 0.473 0.2535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.051097 0.000000 5.987089 6.920843 0.000000 5.075463 7.272339 2.162319 0.000000 4.938581 6.460746 1.219779 1.220851 0.000000 2.333706 5.951807 7.888742 6.507412 6.726783 0.000000 1.468318 5.502533 6.380419 4.991306 5.208219 1.525563 0.000000 3.730937 7.476243 8.727830 7.068359 7.519994 1.533593 2.519248 0.000000 1.369501 3.702775 4.717863 4.120367 3.756300 3.639745 2.437001 4.923053 0.000000 2.334918 2.427560 4.964179 4.964955 4.279496 4.643074 3.698431 6.065776 1.422882 0.000000 2.456842 4.844958 3.572574 2.725578 2.483710 4.348007 2.876766 5.345511 1.396729 2.457185 0.000000 4.858551 8.217828 10.202384 8.587406 9.002913 2.526547 3.877376 1.526011 6.160426 7.149380 6.751960 0.000000 3.618906 2.822049 4.142489 4.728578 3.771356 5.952159 4.857038 7.316379 2.423474 1.392045 2.819171 8.474693 0.000000 3.694663 5.012507 2.320673 2.321474 1.487976 5.732109 4.277292 6.747258 2.398688 2.791521 1.403268 8.153958 2.407938 0.000000 2.721520 1.431943 6.445021 6.439125 5.784788 4.663902 4.184827 6.189828 2.536442 1.505416 3.827653 7.001065 2.524250 4.296824 0.000000 4.164959 4.202183 2.740888 3.573705 2.488640 6.426620 5.106699 7.625875 2.800953 2.432599 2.449629 8.933677 1.403222 1.394303 3.817899 0.000000 2.536893 5.793935 8.255258 7.008664 7.132291 1.109334 2.168693 2.185380 3.849007 4.658716 4.718492 2.770525 5.998497 6.047409 4.467759 6.606593 0.000000 2.544439 5.599855 8.255041 7.013292 7.134337 1.109037 2.169201 2.185269 3.852003 4.657586 4.722256 2.769826 5.997791 6.049091 4.469294 6.606523 1.761488 0.000000 2.097196 5.861913 6.117607 4.616146 4.937436 2.205179 1.102714 2.841728 2.714430 4.023435 2.826134 4.251060 5.042787 4.168732 4.678463 5.117920 3.109398 2.542201 0.000000 2.096188 6.063571 6.121679 4.609378 4.937591 2.204845 1.102905 2.835567 2.718843 4.034645 2.825301 4.246752 5.053034 4.172004 4.687193 5.125757 2.545092 3.109925 1.816598 0.000000 4.065024 7.827258 8.592953 6.841212 7.384019 2.178720 2.755217 1.108467 5.123718 6.340793 5.367544 2.166630 7.517974 6.737385 6.606842 7.704815 3.103229 2.552015 2.624877 3.171477 0.000000 4.060489 7.967821 8.594180 6.837647 7.383071 2.178645 2.755342 1.108526 5.121895 6.341864 5.365012 2.166549 7.518912 6.736688 6.605696 7.705502 2.551207 3.103009 3.180646 2.617735 1.770452 0.000000 2.781913 5.823249 3.884347 2.398228 2.673758 4.130028 2.606101 4.846287 2.186905 3.460507 1.091597 6.333272 3.910379 2.161633 4.721800 3.427085 4.640034 4.646289 2.376718 2.365696 4.756931 4.751819 0.000000 5.014697 8.029311 10.530351 9.010174 9.351677 2.799233 4.211930 2.184765 6.339473 7.215971 7.043234 1.096424 8.563587 8.426021 6.934047 9.116123 3.132651 2.587770 4.469139 4.812150 2.537549 3.092889 6.718103 0.000000 5.011003 8.166247 10.531119 9.007188 9.350694 2.799180 4.211884 2.184654 6.337928 7.216906 7.041140 1.096486 8.564372 8.425292 6.933065 9.116589 2.588311 3.131557 4.815733 4.467216 3.092866 2.537067 6.714262 1.766757 0.000000 5.809092 9.287544 10.867024 9.122922 9.652659 3.486513 4.689019 2.176542 7.062596 8.129124 7.520895 1.096684 9.424976 8.921785 8.058813 9.793685 3.782327 3.781854 4.943979 4.937830 2.502894 2.502858 6.983270 1.766113 1.766066 0.000000 4.483323 2.489876 4.817122 5.699529 4.655757 6.788939 5.813946 8.213664 3.416587 2.149196 3.915046 9.286135 1.095893 3.404742 2.722466 2.169748 6.748381 6.747466 6.039951 6.050857 8.458009 8.459006 5.006262 9.315269 9.316175 10.275452 0.000000 3.176482 1.999483 6.904160 6.917873 6.267161 4.933309 4.573076 6.439790 3.099100 2.169490 4.350250 7.166911 3.033236 4.806298 1.110969 4.302586 4.492642 4.883113 5.260658 4.899060 7.012364 6.744716 5.210202 7.192882 6.932898 8.228342 3.109195 0.000000 2.363155 2.085682 7.063688 6.775029 6.277350 3.916920 3.713951 5.441598 2.697677 2.177134 4.074866 6.132648 3.406140 4.816579 1.108434 4.579038 3.776828 3.544829 4.199089 4.412136 5.851630 5.995489 4.799779 5.963162 6.104248 7.204479 3.729442 1.810334 0.000000 5.258731 4.852717 2.440602 3.912388 2.702550 7.517201 6.179038 8.696246 3.894953 3.424664 3.437259 10.019813 2.175759 2.165434 4.698688 1.094048 7.692162 7.692041 6.145945 6.153533 8.746942 8.747717 4.321329 10.203956 10.204495 10.868050 2.509885 5.129946 5.534943 0.000000 4.212586 0.980232 6.859798 7.217359 6.416218 6.081706 5.596265 7.567199 3.832008 2.676006 4.883255 8.331891 2.986999 5.019439 1.996725 4.243793 6.090603 5.614002 5.778730 6.266465 7.788853 8.140720 5.834912 8.058775 8.398762 9.381110 2.719359 2.843558 2.352971 4.863884 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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0.98209 0.90583 0.94544 1.35528 1.04979 0.17854 0.41957 0.35500 1.13259 0.85895 0.98115 0.90589 1.31005 0.99312 1.04919 0.39508 0.20934 0.35663 1.15950 0.83052 0.90143 0.56175 0.99394 1.00519 0.98133 0.10525 0.13399 0.29286 1.17427 0.81418 0.72529 0.61948 0.84842 0.88977 0.93212 0.04407 0.12921 0.19980 1.17442 0.81407 0.74988 0.63357 0.88596 0.73485 0.96625 0.07941 0.06071 0.20799 1.17427 0.81431 0.72373 0.60096 0.86768 0.87738 0.92029 0.05425 0.13072 0.18468 1.17437 0.81384 0.77283 0.30001 0.78578 0.96163 0.81783 -0.00572 -0.06844 0.18844 1.17435 0.81384 0.75741 0.41577 0.93133 0.90389 0.77214 -0.10651 -0.07396 0.21825 1.17424 0.81404 0.74355 0.56240 0.90960 0.95423 0.80357 0.09983 0.19634 0.26129 1.17422 0.81435 0.72618 0.67632 0.87267 0.92308 0.92493 0.13294 0.22600 0.22864 1.17435 0.81401 0.75081 0.55345 0.91938 0.95473 0.75506 -0.02130 0.17634 0.23148 1.17437 0.81386 0.76602 0.37616 0.88073 0.85798 0.84673 -0.15937 -0.14444 0.21933 1.17432 0.81419 0.74156 0.64106 0.91339 0.76603 0.94120 0.13046 0.08391 0.22729 1.17433 0.81405 0.75037 0.56207 0.96687 0.90465 0.76490 0.17093 0.07037 0.21823 0.51021 0.27507 0.51066 0.27813 0.51637 0.26530 0.51627 0.26433 0.51390 0.28815 0.51381 0.28753 0.50736 0.18948 0.51437 0.27008 0.51428 0.26936 0.51450 0.26181 0.50966 0.20568 0.50939 0.25057 0.51147 0.25629 0.50713 0.20962 0.49307 0.16550 4.9266 -0.7513 0.7262 5.0361 -102.8555 -106.3095 -91.5720 14.7425 1.8674 -5.5352 -2.6099 -6.0638 8.6737 14.7425 1.8674 -5.5352 31.7044 38.6758 -15.6149 4.1397 -31.8509 -12.6971 -16.3486 -5.2135 10.3192 5.1791 -5146.1174 -2443.8615 -142.9510 -35.0810 59.4992 -139.6047 -162.0668 17.3106 -62.9488 -1193.5150 -823.5037 -320.6651 -32.1636 16.3534 -92.5862 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 0 210.1219999999999 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.209843 0.000000 6.088076 7.035775 0.000000 5.106961 7.424722 2.280302 0.000000 4.962517 6.544398 1.291377 1.293599 0.000000 2.423266 6.278023 7.983658 6.468780 6.736551 0.000000 1.482022 5.687037 6.457440 4.974037 5.207765 1.528833 0.000000 3.821363 7.813941 8.749588 6.940753 7.463038 1.547239 2.549290 0.000000 1.398141 3.803961 4.802513 4.167791 3.770742 3.738998 2.471371 5.006276 0.000000 2.386895 2.494588 5.036827 5.026885 4.292247 4.798226 3.752567 6.203859 1.429648 0.000000 2.480331 4.950872 3.645338 2.757962 2.483110 4.390868 2.890671 5.353137 1.410454 2.469648 0.000000 4.989035 8.651140 10.264780 8.483669 8.982462 2.566306 3.925595 1.543503 6.292210 7.356656 6.800601 0.000000 3.684083 2.859921 4.190987 4.798381 3.776236 6.105760 4.915892 7.439759 2.445798 1.411049 2.833243 8.671907 0.000000 3.735999 5.099722 2.381590 2.381836 1.482326 5.793237 4.301686 6.758353 2.422015 2.809954 1.412444 8.212648 2.416759 0.000000 2.778011 1.465825 6.533070 6.513879 5.814362 4.869186 4.257414 6.397646 2.552700 1.522283 3.855487 7.293210 2.559515 4.332132 0.000000 4.234015 4.262613 2.781151 3.652314 2.494053 6.548047 5.162100 7.702106 2.839052 2.462594 2.474967 9.072067 1.411234 1.408498 3.862766 0.000000 2.625554 6.104338 8.380039 7.001110 7.169730 1.106913 2.159209 2.186721 3.961317 4.838035 4.780339 2.806910 6.181930 6.134255 4.702772 6.757020 0.000000 2.649968 6.034240 8.384093 6.995111 7.171806 1.106951 2.161291 2.187372 3.979242 4.863749 4.786572 2.803848 6.208360 6.143956 4.733859 6.776352 1.779201 0.000000 2.123748 6.098571 6.176646 4.567030 4.918506 2.191256 1.109548 2.835078 2.752544 4.082841 2.829486 4.263792 5.102609 4.181903 4.759152 5.168209 3.094542 2.518182 0.000000 2.121679 6.204754 6.179601 4.572596 4.921986 2.189761 1.109411 2.812903 2.754661 4.084416 2.834610 4.249575 5.100147 4.183532 4.763173 5.165975 2.529626 3.095612 1.804246 0.000000 4.139536 8.169972 8.569969 6.664848 7.285813 2.185213 2.781343 1.109030 5.183251 6.450922 5.344774 2.179996 7.608257 6.712100 6.787410 7.744688 3.101278 2.543962 2.611446 3.138209 0.000000 4.124653 8.220299 8.571774 6.678229 7.289679 2.183945 2.782502 1.108965 5.171590 6.432415 5.343520 2.179735 7.588407 6.707712 6.764607 7.731049 2.537958 3.100860 3.174187 2.587809 1.776180 0.000000 2.801165 5.944885 3.941433 2.385371 2.657516 4.131596 2.613197 4.808540 2.205958 3.477780 1.091738 6.325056 3.924006 2.159956 4.756409 3.444384 4.659284 4.654751 2.359862 2.370029 4.687034 4.697389 0.000000 5.148498 8.526405 10.618034 8.924073 9.351065 2.832801 4.250667 2.198386 6.483259 7.448063 7.103546 1.105970 8.792746 8.505566 7.253584 9.283788 3.171937 2.618159 4.474693 4.813579 2.545807 3.106869 6.714447 0.000000 5.135428 8.573798 10.618551 8.933308 9.353171 2.830950 4.250524 2.197989 6.472834 7.430842 7.101618 1.106006 8.774368 8.501083 7.231017 9.271279 2.619432 3.164016 4.825911 4.471412 3.106825 2.545304 6.720842 1.786218 0.000000 5.936223 9.717543 10.881060 8.967037 9.590130 3.530015 4.742531 2.199766 7.181459 8.320949 7.547207 1.104890 9.598695 8.948230 8.343742 9.900720 3.821239 3.820108 4.958013 4.936504 2.523566 2.522871 6.952514 1.786506 1.786516 0.000000 4.539254 2.460638 4.868162 5.779332 4.670252 6.951033 5.868046 8.350544 3.428810 2.153565 3.927255 9.506752 1.094305 3.418342 2.739566 2.180926 6.941473 6.976161 6.100411 6.092340 8.563428 8.536225 5.018191 9.574810 9.549218 10.474060 0.000000 3.000979 2.045509 7.023250 6.934304 6.283857 4.863695 4.401602 6.375755 2.986701 2.167675 4.284437 7.183647 3.160333 4.827410 1.104337 4.410166 4.454944 4.873169 5.117034 4.750518 6.928844 6.640123 5.116934 7.239477 6.960946 8.239154 3.296700 0.000000 2.483040 2.142076 7.098826 6.813035 6.263565 4.240359 3.863010 5.775209 2.720338 2.164121 4.091695 6.561607 3.379573 4.811709 1.108532 4.564875 4.163020 3.903128 4.311248 4.584291 6.130103 6.296582 4.840165 6.398336 6.557826 7.628237 3.676010 1.778656 0.000000 5.326295 4.911792 2.444712 3.981932 2.698118 7.631340 6.226367 8.755985 3.931023 3.461496 3.454187 10.145099 2.196989 2.169778 4.754751 1.092321 7.839385 7.860572 6.185984 6.180794 8.766798 8.751360 4.325389 10.364171 10.349971 10.955677 2.548391 5.286964 5.519496 0.000000 4.477420 0.990950 6.959719 7.414268 6.516314 6.546008 5.909103 8.055483 4.001453 2.749271 5.048747 8.918501 2.960768 5.121760 2.019981 4.265004 6.524358 6.191800 6.150636 6.524270 8.289421 8.539039 6.036776 8.711855 8.949926 9.970189 2.555819 2.877254 2.393163 4.855011 0.000000 0.5752970 0.2696962 0.1850388 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= 182 183 183 183 183 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 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= 8001 NPrTT= 40851 LenC2= 6990 LenP2D= 22737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.305232429217 -782.328245640959 -0.023013211741 -779.768934543654 2.559311097305 -782.427672004185 -2.658737460531 -782.666765681797 -0.239093677611 -782.718016658045 -0.051250976248 -782.715116003393 0.002900654652 -782.719186978638 -0.004070975245 -782.726826113801 -0.007639135163 -782.726942191981 -0.000116078180 -782.726954008059 -0.000011816077 -782.726981381475 -0.000027373416 -782.726977113776 0.000004267699 -782.726982524748 -0.000005410972 -782.726982625639 -0.000000100890 -782.726982629870 -0.000000004231 -782.726982650645 -0.000000020775 -782.726982652392 -0.000000001746 -782.726982652483 -0.000000000091 -782.726982652467 0.000000000016 -782.726982652460 0.000000000007 -782.726982652 21 7.800225249721e+02 -3.976918435276e+03 1.340302640068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93825475e+00 -2.95590039e-01 2.85723223e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007220283 0.000858018 -0.000823809 -0.008897822 -0.025617064 0.000132482 -0.093565333 -0.022408931 0.000285053 0.039416712 0.087769642 0.008453011 0.046639631 -0.056370862 -0.007538788 0.001685446 0.005848401 0.000508343 0.006224946 -0.014484152 -0.002122837 0.000127833 0.002303687 0.000179294 -0.006932632 -0.012198757 -0.001445877 0.006172698 0.005975664 -0.002293076 0.001128409 0.010151709 0.001622975 0.005958807 0.004012209 0.000272445 -0.009707487 -0.007911009 -0.000026002 0.003562895 -0.001001417 -0.000263999 0.010307724 0.001028509 -0.005637800 -0.013527934 -0.004934530 -0.000278859 -0.002311091 0.002837284 -0.000242959 -0.002117330 0.002620855 0.001181355 0.001120253 0.004785642 0.002294050 0.001280011 0.005048923 -0.000943879 -0.000303660 -0.000360165 0.000618992 -0.000364675 -0.000373000 -0.000613247 -0.001161797 0.000766154 0.000176145 0.000674020 -0.004026243 0.004903932 0.000427067 -0.002759422 -0.005689513 0.003681007 0.004646558 0.000475240 0.001432584 0.000741272 0.000246430 0.002846272 0.005247954 0.003161394 -0.000120099 0.005247043 -0.004769067 0.000554093 0.002027256 0.000077389 -0.001450830 0.000528773 0.008101183 0.093565333 0.016850931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.745519993389 -782.745538169239 -0.000018175850 -782.745535930650 0.000002238589 -782.745538370458 -0.000002439808 -782.745538755248 -0.000000384789 -782.745538787373 -0.000000032125 -782.745538799044 -0.000000011671 -782.745538799195 -0.000000000151 -782.745538799216 -0.000000000020 -782.745538799239 -0.000000000023 -782.745538799 10 7.791039704762e+02 -3.944215488804e+03 1.324571065373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94315 0.91056 1.02200 1.10822 1.30060 0.23500 0.30099 0.46350 1.13237 0.85948 0.94854 0.90493 1.27279 1.08653 1.07464 0.48109 0.37689 0.29808 1.13276 0.85883 0.99129 0.92983 0.88593 1.35603 1.04404 0.19144 0.44432 0.37246 1.13276 0.85884 0.99033 0.93028 1.28005 0.96398 1.04340 0.40539 0.23683 0.37451 1.15967 0.83046 0.89511 0.64675 0.96492 0.98160 0.96002 0.09508 0.13231 0.31252 1.17428 0.81420 0.72491 0.62210 0.84540 0.88811 0.93434 0.04567 0.12463 0.20852 1.17443 0.81411 0.74713 0.63318 0.88645 0.72759 0.96376 0.08001 0.06578 0.19574 1.17430 0.81432 0.72372 0.60902 0.86180 0.86928 0.92162 0.05998 0.12882 0.17938 1.17442 0.81388 0.77072 0.33447 0.77028 0.95418 0.81706 -0.00588 -0.08646 0.19276 1.17439 0.81387 0.75650 0.43716 0.92402 0.89781 0.76340 -0.09991 -0.08606 0.21663 1.17427 0.81404 0.74511 0.57020 0.90392 0.95337 0.79446 0.09178 0.19191 0.25866 1.17426 0.81437 0.72495 0.68665 0.86168 0.92008 0.92013 0.13075 0.22583 0.22643 1.17437 0.81403 0.75056 0.56274 0.90976 0.95220 0.75510 -0.00419 0.17587 0.23976 1.17439 0.81390 0.76565 0.38442 0.88451 0.84275 0.84506 -0.17284 -0.15243 0.21882 1.17436 0.81419 0.74017 0.64826 0.89063 0.74236 0.97191 0.11864 0.07466 0.24751 1.17436 0.81405 0.75231 0.56608 0.96676 0.89715 0.75793 0.16544 0.07742 0.21700 0.51111 0.27636 0.51153 0.27826 0.51386 0.27414 0.51377 0.27277 0.51344 0.28984 0.51341 0.28909 0.50617 0.18847 0.51054 0.27704 0.51049 0.27641 0.51085 0.26747 0.50995 0.20838 0.51037 0.23805 0.50992 0.26059 0.50661 0.20700 0.48858 0.16853 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 C C H H H H H H H H H H H H H H H -0.275686 -0.435328 -0.206929 -0.216356 0.021568 -0.382151 -0.288195 -0.342237 0.264575 0.202205 -0.497713 -0.685135 -0.330204 0.395763 -0.422699 -0.388486 0.212525 0.210206 0.211999 0.213458 0.196720 0.197505 0.305363 0.212418 0.213104 0.221683 0.281675 0.251581 0.229491 0.286387 0.342893 0.00000 1.97545317e+00 -5.19089220e-01 3.62566711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0211 -1.3194 0.9216 5.2727 -102.0938 -105.9413 -92.9487 16.9441 1.3017 -7.3622 -1.7659 -5.6134 7.3793 16.9441 1.3017 -7.3622 34.2344 30.3282 -16.6992 5.4527 -32.7653 -12.4553 -15.3555 -1.0381 20.3571 8.2919 -5156.8219 -2578.3579 -141.8080 -52.3514 64.9549 -166.1573 -226.4608 22.7358 -67.8864 -1227.4713 -831.6293 -361.9530 -36.8424 5.9120 -106.7618 0 -782.7455388 4.877E-9 4.299E-5 -1.312892,-4.1734052,5.4862972,12.5975262,0.9677789,-5.4736454 C01 [X(C11H15N1O4)] 1.9754532 -0.5190892 0.3625667 @ 0.000078383 0.000004494 0.000010657 -0.000068613 0.000006741 0.000002048 -0.000095680 -0.000026908 -0.000005723 0.000045721 0.000073399 0.000001641 0.000018118 0.000027149 -0.000015753 -0.000001874 -0.000060691 -0.000008807 0.000007580 -0.000000822 -0.000026603 -0.000022319 0.000015936 0.000004504 -0.000062499 -0.000102001 0.000019387 -0.000008544 0.000102690 0.000016455 -0.000064234 0.000115878 0.000007338 0.000042689 -0.000002742 -0.000001473 -0.000006286 0.000009610 -0.000023749 0.000187948 -0.000181359 -0.000032104 0.000059281 -0.000011505 -0.000023685 -0.000100450 0.000049554 0.000020206 0.000009116 0.000009501 0.000003493 0.000003652 0.000009411 0.000004630 -0.000022570 0.000001717 -0.000003024 -0.000009382 0.000004910 0.000001927 0.000006315 -0.000004149 -0.000002817 0.000007305 -0.000007253 -0.000004835 -0.000010950 0.000000118 0.000001611 -0.000009081 -0.000005129 -0.000001233 -0.000007808 -0.000007905 0.000004135 -0.000007715 -0.000006656 -0.000000850 0.000020250 -0.000013769 0.000011303 0.000006462 -0.000001099 0.000000322 -0.000021835 0.000007174 0.000015167 0.000008006 0.000003406 -0.000005683 0.000019012 -0.000009702 0.000031515 210.1219999999999 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000296029 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31049.inp" -scrdir="/scratch/" chk=000296029-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 000296029 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 12 12 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000428 0.000082 0.090468 0.030886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.7948751428 190 444 190 60 60 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 0 210.1219999999999 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.209843 0.000000 6.088077 7.035775 0.000000 5.106962 7.424722 2.280302 0.000000 4.962518 6.544398 1.291377 1.293599 0.000000 2.423266 6.278023 7.983659 6.468780 6.736552 0.000000 1.482022 5.687037 6.457441 4.974037 5.207765 1.528834 0.000000 3.821363 7.813941 8.749589 6.940753 7.463038 1.547239 2.549289 0.000000 1.398141 3.803961 4.802513 4.167791 3.770742 3.738999 2.471371 5.006276 0.000000 2.386895 2.494588 5.036828 5.026885 4.292248 4.798226 3.752567 6.203859 1.429648 0.000000 2.480331 4.950872 3.645339 2.757962 2.483111 4.390868 2.890671 5.353137 1.410453 2.469648 0.000000 4.989034 8.651140 10.264780 8.483669 8.982462 2.566306 3.925594 1.543503 6.292210 7.356655 6.800600 0.000000 3.684082 2.859921 4.190988 4.798381 3.776236 6.105760 4.915892 7.439759 2.445798 1.411049 2.833243 8.671906 0.000000 3.735999 5.099722 2.381590 2.381837 1.482327 5.793237 4.301686 6.758352 2.422014 2.809953 1.412444 8.212648 2.416758 0.000000 2.778011 1.465825 6.533070 6.513879 5.814362 4.869186 4.257415 6.397647 2.552701 1.522283 3.855487 7.293210 2.559515 4.332132 0.000000 4.234015 4.262612 2.781152 3.652314 2.494053 6.548047 5.162099 7.702106 2.839052 2.462593 2.474967 9.072066 1.411234 1.408498 3.862766 0.000000 2.625554 6.104338 8.380040 7.001110 7.169731 1.106913 2.159210 2.186722 3.961317 4.838035 4.780339 2.806909 6.181930 6.134255 4.702772 6.757020 0.000000 2.649968 6.034239 8.384093 6.995111 7.171806 1.106951 2.161291 2.187373 3.979242 4.863749 4.786572 2.803848 6.208360 6.143956 4.733859 6.776352 1.779202 0.000000 2.123749 6.098571 6.176647 4.567030 4.918507 2.191256 1.109548 2.835078 2.752544 4.082841 2.829486 4.263792 5.102608 4.181903 4.759152 5.168209 3.094542 2.518182 0.000000 2.121679 6.204754 6.179602 4.572596 4.921987 2.189761 1.109410 2.812902 2.754661 4.084416 2.834610 4.249574 5.100146 4.183531 4.763173 5.165975 2.529627 3.095612 1.804245 0.000000 4.139536 8.169972 8.569970 6.664848 7.285813 2.185213 2.781343 1.109029 5.183251 6.450922 5.344774 2.179996 7.608256 6.712100 6.787411 7.744689 3.101278 2.543962 2.611446 3.138209 0.000000 4.124653 8.220299 8.571775 6.678229 7.289680 2.183946 2.782503 1.108965 5.171591 6.432415 5.343520 2.179734 7.588406 6.707712 6.764607 7.731050 2.537958 3.100861 3.174188 2.587809 1.776181 0.000000 2.801166 5.944885 3.941434 2.385371 2.657516 4.131596 2.613196 4.808539 2.205957 3.477780 1.091738 6.325055 3.924005 2.159956 4.756409 3.444384 4.659284 4.654751 2.359862 2.370029 4.687034 4.697390 0.000000 5.148498 8.526405 10.618035 8.924074 9.351066 2.832801 4.250667 2.198387 6.483260 7.448063 7.103545 1.105970 8.792746 8.505566 7.253584 9.283788 3.171937 2.618159 4.474693 4.813579 2.545808 3.106869 6.714448 0.000000 5.135428 8.573798 10.618552 8.933308 9.353172 2.830950 4.250525 2.197990 6.472834 7.430841 7.101617 1.106006 8.774367 8.501083 7.231016 9.271279 2.619431 3.164017 4.825911 4.471412 3.106825 2.545304 6.720842 1.786218 0.000000 5.936223 9.717543 10.881060 8.967037 9.590130 3.530015 4.742531 2.199766 7.181459 8.320949 7.547206 1.104890 9.598695 8.948230 8.343742 9.900719 3.821238 3.820108 4.958013 4.936503 2.523566 2.522870 6.952514 1.786506 1.786517 0.000000 4.539254 2.460638 4.868161 5.779332 4.670252 6.951033 5.868046 8.350544 3.428810 2.153566 3.927255 9.506752 1.094305 3.418341 2.739567 2.180925 6.941474 6.976161 6.100411 6.092340 8.563428 8.536226 5.018191 9.574811 9.549219 10.474060 0.000000 3.000978 2.045509 7.023250 6.934304 6.283857 4.863695 4.401602 6.375755 2.986701 2.167675 4.284436 7.183646 3.160332 4.827409 1.104336 4.410165 4.454944 4.873169 5.117034 4.750518 6.928844 6.640123 5.116933 7.239477 6.960946 8.239153 3.296700 0.000000 2.483039 2.142076 7.098827 6.813035 6.263566 4.240359 3.863010 5.775209 2.720338 2.164121 4.091695 6.561606 3.379573 4.811709 1.108533 4.564875 4.163020 3.903127 4.311247 4.584291 6.130102 6.296582 4.840165 6.398336 6.557825 7.628236 3.676011 1.778656 0.000000 5.326295 4.911793 2.444712 3.981933 2.698118 7.631340 6.226367 8.755985 3.931023 3.461497 3.454187 10.145099 2.196989 2.169778 4.754751 1.092321 7.839386 7.860572 6.185984 6.180794 8.766798 8.751361 4.325389 10.364172 10.349971 10.955677 2.548391 5.286964 5.519496 0.000000 4.477420 0.990950 6.959720 7.414268 6.516314 6.546008 5.909103 8.055483 4.001453 2.749270 5.048747 8.918501 2.960768 5.121760 2.019981 4.265003 6.524358 6.191800 6.150636 6.524270 8.289422 8.539039 6.036776 8.711855 8.949926 9.970189 2.555819 2.877254 2.393163 4.855011 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:12,8,6,13,16,7,11,15,10,14,9,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s1;s9;s9;s8;s10;s5s11;s2s10;s13s14;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5752970 0.2696962 0.1850388 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= 8001 NPrTT= 40851 LenC2= 6990 LenP2D= 22737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.316995103884 -782.343933766760 -0.026938662877 -779.748757092150 2.595176674610 -782.406395741414 -2.657638649264 -782.669826714355 -0.263430972941 -782.447641228410 0.222185485945 -782.578240295587 -0.130599067177 -782.711472614072 -0.133232318485 -782.738592823017 -0.027120208945 -782.745109116766 -0.006516293749 -782.745679125108 -0.000570008341 -782.745701436719 -0.000022311611 -782.745519068200 0.000182368519 -782.745516966868 0.000002101332 -782.745519927003 -0.000002960135 -782.745519849506 0.000000077497 -782.745520007091 -0.000000157584 -782.745520062124 -0.000000055034 -782.745520063845 -0.000000001721 -782.745520063993 -0.000000000148 -782.745520064008 -0.000000000014 -782.745520063978 0.000000000030 -782.745520064 22 7.791040019510e+02 -3.944215500662e+03 1.324571103504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 5.02D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 7.00D+02 9.22D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 1.19D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 7.98D-04 4.15D-03. 59 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 1.40D-07 3.74D-05. 11 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 1.64D-11 7.98D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 4.19D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.350 -8.367 174.461 0.802 -1.710 81.026 373.634 -4.798 362.860 0.553 -8.310 131.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.300S 2018-04-18T00:12:19.000+02:00 -18.81386 -18.79830 -18.79815 -18.77640 -14.20906 -9.99301 -9.97673 -9.97073 -9.96377 -9.94330 -9.93653 -9.93345 -9.93118 -9.91135 -9.91024 -9.89421 -1.10702 -0.99056 -0.95146 -0.94423 -0.81731 -0.75540 -0.73727 -0.70446 -0.67770 -0.66887 -0.60904 -0.59953 -0.56013 -0.54379 -0.53100 -0.50349 -0.47797 -0.46745 -0.46656 -0.45521 -0.45431 -0.43614 -0.42769 -0.41467 -0.41185 -0.40089 -0.39278 -0.36903 -0.36168 -0.36067 -0.34588 -0.33432 -0.32130 -0.30771 -0.30354 -0.30342 -0.29705 -0.29273 -0.26719 -0.25624 -0.25523 -0.23794 -0.23607 -0.22038 -0.13651 -0.05672 -0.04437 0.02210 0.03292 0.05473 0.06966 0.07707 0.07768 0.09823 0.11101 0.11687 0.12316 0.12900 0.13272 0.13432 0.14738 0.15272 0.15569 0.16045 0.16590 0.16729 0.16936 0.17688 0.18981 0.19405 0.19912 0.21457 0.22165 0.22372 0.23662 0.24832 0.25661 0.26199 0.26808 0.27388 0.28019 0.28904 0.29890 0.30040 0.30225 0.31666 0.32229 0.33581 0.34095 0.34384 0.35554 0.36114 0.37529 0.38324 0.39061 0.39176 0.39707 0.39847 0.41085 0.43515 0.45155 0.46089 0.46645 0.48588 0.50214 0.52240 0.53067 0.54110 0.54652 0.55887 0.59320 0.60624 0.61868 0.64069 0.66009 0.67500 0.67700 0.69537 0.72918 0.73409 0.77678 0.81059 0.81843 0.83487 0.83971 0.84927 0.87237 0.88355 0.90639 0.91759 0.93490 0.95813 0.97215 0.97960 1.00165 1.01045 1.03674 1.05735 1.06777 1.08165 1.09799 1.10488 1.10766 1.12105 1.14619 1.16476 1.19244 1.21439 1.23720 1.28605 1.32994 1.37093 1.40242 1.44603 1.54496 1.61882 1.74054 1.80117 22.25146 22.47308 22.51632 22.55879 22.56567 22.58035 22.62609 22.65146 22.66834 22.68752 22.76405 31.34500 41.45055 41.46325 41.54061 41.56423 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 C C H H H H H H H H H H H H H H H -0.275645 -0.435338 -0.206930 -0.216361 0.021596 -0.382144 -0.288328 -0.342157 0.264530 0.202288 -0.497737 -0.685132 -0.330260 0.395699 -0.422602 -0.388480 0.212534 0.210220 0.212037 0.213480 0.196686 0.197472 0.305362 0.212414 0.213093 0.221672 0.281712 0.251554 0.229472 0.286407 0.342889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.275645 -0.092449 -0.206930 -0.216361 0.021596 0.040609 0.137189 0.052001 0.264530 0.202288 -0.192375 -0.037953 -0.048549 0.395699 0.058424 -0.102073 0.00000 -1.84212058e+00 8.46251824e-01 4.39865542e-01 1.95349592e+02 -8.36725347e+00 1.74461133e+02 8.01662908e-01 -1.71027887e+00 8.10262996e+01 -13.1462 -4.0668 -0.0006 0.0005 0.0009 5.0620 27.5441 40.7285 51.6935 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 26.2270 40.3241 51.6898 55.7042 70.1571 99.3431 113.6236 145.9673 150.5301 164.8162 209.7535 225.2058 239.5290 267.6834 294.8770 336.9159 358.3177 364.5206 432.2607 450.2780 495.4508 549.3689 553.0486 606.6180 629.9557 702.4810 712.4940 742.2006 747.6765 772.7524 813.1596 847.8640 883.4001 896.1230 912.0788 939.4797 949.2673 972.5181 984.2801 995.6263 1040.3034 1079.6265 1084.4950 1113.4651 1124.5903 1145.2825 1161.9807 1178.1448 1212.3877 1213.9325 1230.7300 1258.4563 1271.6462 1282.1080 1284.6764 1313.5573 1344.0256 1349.4655 1365.6832 1380.8555 1393.2928 1405.5799 1427.6970 1451.1047 1469.0426 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