Gaussian 09 GINC-KIMIK2026 CBGUSER 000289823 EM64L-G09RevD.01 13-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 254.19769999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2874.inp" -scrdir="/scratch/" chk=000289823.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 000289823 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 3 4 7 8 9 10 16 27 15 25 26 9 11 10 12 13 14 15 19 16 20 17 21 18 22 17 18 23 24 1.4501 1.4499 1.7355 1.7374 1.3933 1.3887 1.3758 0.9904 1.4207 1.0122 1.0112 1.3871 1.4002 1.3852 1.405 1.4108 1.4176 1.406 1.0938 1.394 1.0919 1.3847 1.0898 1.3811 1.0903 1.4205 1.4185 1.0906 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 16 15 15 25 1 1 9 1 1 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 6 6 11 5 5 12 13 13 15 14 14 16 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 27 25 26 26 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 117.2585 109.67 109.0997 108.7311 108.8376 102.1791 120.8186 111.9324 115.3353 115.3539 111.115 122.6337 118.7141 118.6353 122.79 118.4363 118.7644 125.2825 112.1286 122.5876 125.2554 111.9258 122.8182 120.1807 119.8978 119.9189 118.7606 120.4182 120.8208 118.4742 119.6423 121.8833 118.5075 119.4418 122.0506 120.3217 119.5604 119.9148 123.467 114.248 122.285 120.2008 119.9388 119.855 118.8595 122.0571 119.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 10 10 9 9 27 27 25 25 26 26 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 2 2 7 7 2 2 8 8 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 6 6 11 11 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 16 16 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 11 9 11 9 11 10 12 10 12 10 12 7 13 8 14 12 18 11 17 11 17 2 13 2 13 15 19 15 19 2 14 2 14 16 20 16 20 17 21 17 21 18 22 18 22 6 17 6 17 5 18 5 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 -124.1965 57.3222 106.3983 -72.083 -8.5612 172.9574 124.4945 -56.6317 -106.4366 72.4372 8.445 -172.6812 7.1726 -173.2294 -7.3263 172.947 0.0555 -179.9531 24.1792 -161.0042 155.8926 -29.2908 1.9142 -177.6438 -179.6033 0.8386 177.6842 -2.9055 -0.8587 178.5516 -1.617 178.0813 179.5127 -0.789 -178.3577 1.8666 0.5623 -179.2134 -179.8266 0.2769 -0.2161 179.8874 -179.8718 0.0958 0.3938 -179.6386 175.0832 0.285 -4.327 -179.1252 -179.9817 0.0275 -0.207 179.8023 -0.3833 -179.539 179.5107 0.3551 0.2126 -179.9507 -179.7541 0.0826 -174.4892 4.6672 0.3487 179.5051 179.5867 -0.2549 -0.4217 179.7366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7539 LenP2D= 24791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.14D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00743 0.01155 0.01486 0.01723 0.01883 0.01922 0.01933 0.01969 0.02005 0.02012 0.02017 0.02040 0.02069 0.02073 0.02082 0.02103 0.02114 0.02123 0.02154 0.02179 0.02228 0.09661 0.11674 0.11975 0.12798 0.15502 0.15952 0.15994 0.15997 0.16000 0.16005 0.16025 0.16077 0.16371 0.19029 0.22308 0.22441 0.23399 0.23857 0.24153 0.24283 0.24676 0.24981 0.25016 0.25345 0.26505 0.31102 0.34378 0.34583 0.34635 0.34768 0.34793 0.34845 0.39216 0.40250 0.40828 0.41233 0.43170 0.43608 0.43827 0.44348 0.44627 0.45383 0.45688 0.45696 0.46549 0.46964 0.47715 0.48400 0.49431 0.50037 0.51117 0.58138 0.95777 RFO step: Lambda=-4.36845240D-08. 1 2 0.00063890 0.00000046 0.00000082 0.00000074 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 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 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 3.09314 3.08642 3.53909 3.54139 2.67821 2.66438 2.64793 1.86927 2.63034 1.91939 1.91908 2.66329 2.65034 2.66270 2.65826 2.66876 2.67447 2.68687 2.07094 2.66690 2.07317 2.65215 2.06731 2.65203 2.06658 2.70321 2.68290 2.07106 2.06603 2.06176 1.93158 1.91892 1.90918 1.90379 1.70499 2.10473 1.94610 2.11110 2.10993 2.06198 2.08327 2.05328 2.14418 2.09054 2.05234 2.13741 2.18987 2.03467 2.05851 2.18334 2.03284 2.06693 2.08072 2.08366 2.11880 2.06515 2.08247 2.13555 2.10162 2.06748 2.11400 2.09803 2.06905 2.11601 2.11084 2.10873 2.06360 2.15332 2.03244 2.09741 2.11716 2.08085 2.08502 2.10081 2.11144 2.07077 -2.50451 0.71018 1.47771 -1.59078 -0.50153 2.71316 2.51942 -0.70170 -1.47714 1.58493 0.50642 -2.71470 0.40505 -2.71848 -0.40121 2.72660 -0.00688 3.13010 0.00519 -3.13024 3.12615 -0.00928 0.12628 -3.03361 -3.09241 0.03089 3.04369 -0.10094 -0.02206 3.11649 -0.13162 3.02401 3.09352 -0.03403 -3.03548 0.11173 0.02429 -3.11168 3.11489 -0.01336 -0.01005 -3.13829 -3.11600 0.01119 0.01276 3.13996 3.14020 -0.00740 0.00172 3.13730 -3.13978 0.00659 -0.00399 -3.14081 -0.01883 -3.14150 3.10905 -0.01362 0.01705 3.13871 -3.10975 0.01191 -3.12004 0.00258 0.02755 -3.13301 3.11904 -0.00307 -0.02701 3.13406 -0.00005 -0.00003 0.00003 0.00003 0.00003 0.00004 0.00001 0.00000 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00005 -0.00007 0.00002 0.00006 -0.00008 0.00009 -0.00001 -0.00008 0.00010 -0.00002 -0.00006 0.00008 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00013 -0.00029 -0.00018 -0.00034 -0.00019 -0.00035 0.00020 0.00032 0.00023 0.00035 0.00022 0.00034 0.00083 0.00063 -0.00080 -0.00065 0.00007 0.00008 -0.00122 -0.00087 0.00095 0.00129 -0.00029 -0.00008 -0.00012 0.00008 0.00009 0.00018 -0.00008 0.00002 0.00024 0.00008 0.00012 -0.00004 -0.00005 -0.00008 0.00007 0.00004 0.00014 0.00013 -0.00004 -0.00006 -0.00014 -0.00013 0.00000 0.00001 0.00036 0.00003 0.00027 -0.00007 -0.00005 -0.00006 -0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00033 -0.00029 0.00001 0.00005 0.00001 0.00004 0.00003 0.00005 -0.00011 -0.00009 0.00015 0.00014 0.00006 0.00007 0.00000 -0.00001 0.00019 0.00004 0.00004 0.00004 0.00005 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00008 -0.00008 -0.00008 -0.00008 0.00003 0.00005 -0.00006 0.00005 -0.00001 -0.00003 0.00006 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00008 0.00004 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00016 0.00001 0.00013 -0.00002 0.00007 -0.00009 -0.00012 0.00000 -0.00010 0.00003 -0.00006 0.00007 0.00055 0.00051 -0.00054 -0.00042 0.00012 0.00010 -0.00044 -0.00079 0.00079 0.00044 -0.00030 -0.00026 -0.00014 -0.00010 0.00014 0.00006 -0.00002 -0.00011 0.00028 0.00016 0.00015 0.00003 -0.00017 -0.00013 -0.00004 0.00000 0.00010 0.00016 0.00006 0.00012 -0.00010 -0.00014 0.00000 -0.00003 -0.00016 0.00018 -0.00008 0.00026 -0.00001 0.00001 -0.00005 -0.00003 0.00010 0.00012 0.00003 0.00006 -0.00003 -0.00005 0.00000 -0.00001 0.00012 0.00010 -0.00022 -0.00024 0.00004 0.00006 0.00002 0.00004 -0.00007 -0.00004 0.00018 0.00015 0.00006 0.00006 0.00000 -0.00001 0.00007 0.00002 0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00004 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00007 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00010 0.00004 0.00010 -0.00009 -0.00015 -0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00013 0.00015 -0.00002 -0.00014 0.00016 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00028 -0.00005 -0.00036 -0.00013 -0.00044 0.00008 0.00032 0.00013 0.00037 0.00016 0.00040 0.00138 0.00114 -0.00134 -0.00107 0.00019 0.00018 -0.00166 -0.00166 0.00174 0.00173 -0.00059 -0.00035 -0.00026 -0.00002 0.00022 0.00024 -0.00010 -0.00009 0.00052 0.00025 0.00027 -0.00001 -0.00022 -0.00021 0.00003 0.00004 0.00023 0.00029 0.00002 0.00007 -0.00025 -0.00026 0.00000 -0.00001 0.00020 0.00021 0.00019 0.00019 -0.00006 -0.00005 -0.00007 -0.00006 0.00010 0.00009 0.00004 0.00003 -0.00002 -0.00006 -0.00001 -0.00005 -0.00021 -0.00019 -0.00021 -0.00020 0.00006 0.00010 0.00005 0.00009 3.09306 3.08637 3.53926 3.54154 2.67827 2.66445 2.64793 1.86926 2.63041 1.91941 1.91910 2.66334 2.65035 2.66273 2.65825 2.66871 2.67443 2.68690 2.07093 2.66694 2.07317 2.65222 2.06731 2.65207 2.06658 2.70320 2.68289 2.07106 2.06603 2.06181 1.93157 1.91882 1.90922 1.90389 1.70490 2.10458 1.94608 2.11112 2.10998 2.06197 2.08324 2.05330 2.14420 2.09053 2.05234 2.13744 2.18975 2.03482 2.05849 2.18320 2.03300 2.06690 2.08071 2.08368 2.11879 2.06514 2.08245 2.13558 2.10164 2.06747 2.11400 2.09803 2.06905 2.11601 2.11082 2.10875 2.06360 2.15332 2.03247 2.09739 2.11716 2.08085 2.08502 2.10083 2.11145 2.07074 -2.50448 0.70990 1.47766 -1.59115 -0.50166 2.71272 2.51950 -0.70138 -1.47701 1.58530 0.50658 -2.71430 0.40642 -2.71734 -0.40255 2.72552 -0.00669 3.13028 0.00353 -3.13190 3.12788 -0.00755 0.12569 -3.03395 -3.09267 0.03088 3.04392 -0.10071 -0.02216 3.11641 -0.13110 3.02426 3.09379 -0.03404 -3.03570 0.11152 0.02432 -3.11165 3.11512 -0.01307 -0.01004 -3.13822 -3.11625 0.01093 0.01276 3.13994 3.14041 -0.00719 0.00191 3.13750 -3.13984 0.00654 -0.00406 -3.14086 -0.01873 -3.14141 3.10910 -0.01358 0.01703 3.13865 -3.10976 0.01186 -3.12025 0.00239 0.02734 -3.13321 3.11910 -0.00298 -0.02696 3.13415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.003457 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.851914e-08 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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 3 4 7 8 9 10 16 27 15 25 26 9 11 10 12 13 14 15 19 16 20 17 21 18 22 17 18 23 24 1.6368 1.6333 1.8728 1.874 1.4172 1.4099 1.4012 0.9892 1.3919 1.0157 1.0155 1.4094 1.4025 1.409 1.4067 1.4122 1.4153 1.4218 1.0959 1.4113 1.0971 1.4035 1.094 1.4034 1.0936 1.4305 1.4197 1.096 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 4 4 7 9 16 15 15 25 1 1 9 1 1 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 6 6 11 5 5 12 13 13 15 14 14 16 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 27 25 26 26 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 118.1304 110.6712 109.9463 109.388 109.0792 97.6889 120.5921 111.5032 120.9569 120.89 118.1429 119.3627 117.644 122.8525 119.7794 117.5905 122.4649 125.4705 116.578 117.9438 125.096 116.4732 118.4262 119.2166 119.385 121.3982 118.3244 119.317 122.3578 120.4142 118.4578 121.1235 120.2081 118.5479 121.2387 120.9424 120.8212 118.2355 123.3763 116.4505 120.1727 121.3043 119.224 119.4629 120.3676 120.9766 118.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 7 7 10 10 9 9 27 27 25 25 26 26 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 2 2 7 7 2 2 8 8 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 6 6 11 11 5 5 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 16 16 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 11 9 11 9 11 10 12 10 12 10 12 7 13 8 14 12 18 11 17 11 17 2 13 2 13 15 19 15 19 2 14 2 14 16 20 16 20 17 21 17 21 18 22 18 22 6 17 6 17 5 18 5 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 -143.4981 40.6902 84.6665 -91.1452 -28.7356 155.4527 144.3523 -40.2044 -84.6337 90.8095 29.0158 -155.5409 23.2074 -155.7574 -22.9874 156.2224 -0.3941 179.3417 0.2974 -179.3495 179.1152 -0.5318 7.2351 -173.8129 -177.1819 1.7701 174.3907 -5.7836 -1.2638 178.5619 -7.5413 173.263 177.2459 -1.9499 -173.9204 6.4016 1.3918 -178.2863 178.4698 -0.7652 -0.5759 -179.8109 -178.5339 0.6413 0.7309 179.9062 179.9203 -0.4238 0.0983 179.7542 -179.8962 0.3774 -0.2285 -179.9549 -1.0788 -179.9944 178.1356 -0.7801 0.977 179.8348 -178.1756 0.6821 -178.765 0.1481 1.5787 -179.5082 178.7079 -0.1762 -1.5473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144875 0.000000 1.450093 4.194631 0.000000 1.449880 3.977964 2.476045 0.000000 5.144123 5.493339 5.418523 5.544658 0.000000 5.151346 5.575314 5.405264 5.555414 10.097594 0.000000 1.735537 2.469432 2.609426 2.594294 6.394200 3.730978 0.000000 1.737387 2.463293 2.601927 2.597569 3.696343 6.423964 2.702381 0.000000 2.744568 1.393309 3.721944 3.585126 6.426392 4.189553 1.387122 2.906598 0.000000 2.746616 1.388674 3.716801 3.588788 4.115224 6.483715 2.910227 1.385186 2.419143 0.000000 2.703307 3.714304 3.154500 3.258080 7.690671 2.451991 1.400243 4.028833 2.397170 4.304342 0.000000 2.705044 3.713747 3.137098 3.263339 2.439525 7.711558 4.031043 1.404996 4.305703 2.401207 5.281669 0.000000 4.065113 2.326500 4.932672 4.798891 7.723330 3.720795 2.454079 4.301289 1.410812 3.629758 2.818356 5.691140 0.000000 4.074997 2.325518 4.930797 4.812864 3.618611 7.792231 4.311043 2.461031 3.634665 1.417566 5.695378 2.829906 4.626863 0.000000 4.017473 4.159061 4.495942 4.538305 8.807489 1.420709 2.432510 5.122188 2.771907 5.087378 1.406024 6.458357 2.431893 6.384182 0.000000 3.998441 4.124784 4.461167 4.530568 1.375786 8.812175 5.097307 2.408739 5.057455 2.742327 6.431596 1.394011 6.348979 2.410563 7.493456 0.000000 4.553254 3.609370 5.235923 5.175581 8.813023 2.455113 2.818482 5.225133 2.402174 4.807472 2.446823 6.623274 1.384674 5.925020 1.420525 7.449289 0.000000 4.564784 3.604803 5.230706 5.194793 2.346925 8.867614 5.233248 2.827900 4.809492 2.405335 6.627087 2.463328 5.921263 1.381073 7.482217 1.418544 7.169279 0.000000 2.838550 4.622401 2.942606 3.189413 7.958334 2.684533 2.164220 4.437304 3.391538 4.993811 1.093778 5.523428 3.912012 6.408037 2.169645 6.792820 3.438692 7.191503 0.000000 2.846416 4.624043 2.934670 3.195688 2.720240 7.968590 4.444284 2.172464 4.998871 3.396289 5.530616 1.091864 6.406961 3.921672 6.822887 2.166821 7.191074 3.452031 5.557676 0.000000 4.911884 2.498388 5.823384 5.645228 7.967667 4.617879 3.427898 4.828877 2.167707 3.882179 3.907620 6.160776 1.089815 4.585723 3.433763 6.606881 2.167750 5.950935 5.001268 6.992837 0.000000 4.918212 2.495115 5.821232 5.654691 4.511291 8.045557 4.834723 3.432178 3.883274 2.171986 6.159978 3.919379 4.583092 1.090260 6.637228 3.418466 5.952150 2.166590 6.990009 5.011224 4.285542 0.000000 5.643762 4.474055 6.294783 6.230450 9.809569 2.681514 3.909077 6.271526 3.397585 5.752184 3.433035 7.671401 2.148065 6.769939 2.179416 8.439744 1.090634 8.063981 4.337163 8.267987 2.504697 6.666311 0.000000 5.655161 4.492151 6.285423 6.246001 2.532056 9.883571 6.290317 3.918714 5.772956 3.415616 7.685498 3.435629 6.790765 2.167781 8.488736 2.170071 8.086556 1.091596 8.274374 4.330957 6.694604 2.539020 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74088 1.22760 0.97502 1.00544 1.13038 0.50716 1.80018 1.79973 1.80110 0.20832 0.20810 0.20699 0.75590 0.74612 0.76673 0.54325 0.42455 0.25436 1.13225 0.85938 0.94268 0.90454 0.98280 1.19727 1.28612 0.13214 0.36754 0.45828 1.13253 0.85908 0.95402 1.02600 1.22990 1.12501 1.05506 0.48025 0.36875 0.32832 1.13254 0.85906 0.95493 1.02386 1.23286 1.17761 0.99635 0.48129 0.40976 0.28654 1.13227 0.85946 0.94753 0.89253 1.09006 1.06478 1.31492 0.33559 0.26081 0.52310 1.15921 0.83114 0.82939 0.79446 0.94018 0.97471 1.19770 0.17818 0.16925 0.55548 1.17411 0.81383 0.74391 0.48756 0.91536 0.90934 0.88749 0.01414 -0.07951 0.24342 1.17411 0.81385 0.74370 0.48309 0.91101 0.91102 0.88946 0.00895 -0.08703 0.24111 1.17432 0.81389 0.77002 0.28685 0.79951 0.91720 0.86140 -0.05730 -0.09034 0.20072 1.17433 0.81388 0.77083 0.29410 0.80484 0.91748 0.85277 -0.06094 -0.09283 0.19676 1.17425 0.81407 0.74312 0.56709 0.89500 0.94929 0.80906 0.04149 0.20394 0.22574 1.17424 0.81408 0.74130 0.56399 0.89686 0.94863 0.81686 0.03977 0.21117 0.23908 1.17433 0.81405 0.75258 0.54289 0.91523 0.94714 0.77633 0.00916 0.17620 0.23406 1.17433 0.81405 0.75323 0.54180 0.91457 0.94791 0.77419 -0.00407 0.17218 0.23365 1.17441 0.81409 0.76791 0.31772 0.84961 0.92704 0.79105 -0.09062 -0.16668 0.18490 1.17441 0.81404 0.77673 0.28100 0.79465 0.93927 0.81907 -0.02617 -0.09818 0.19435 1.17433 0.81411 0.75058 0.53694 0.94047 0.90977 0.78706 0.16585 0.04049 0.24665 1.17435 0.81409 0.75447 0.54445 0.95265 0.90937 0.77015 0.11875 0.07073 0.23028 0.51040 0.21728 0.50957 0.21659 0.51168 0.21618 0.51115 0.21389 0.51595 0.24226 0.51025 0.22066 0.50374 0.20156 0.50483 0.20510 0.48154 0.15471 2.3907 -3.2222 0.2825 4.0221 -74.7274 -109.1150 -123.9941 -5.0018 5.9094 -0.6730 27.8848 -6.5029 -21.3819 -5.0018 5.9094 -0.6730 135.9652 -81.8714 -14.1216 -15.4031 32.9338 26.8800 -12.9270 -28.9268 -5.3406 5.9254 -4070.9096 -1321.8353 -256.1721 -141.3394 191.4296 -15.1188 -9.1885 19.8228 -19.0071 -751.8869 -967.6835 -315.6768 8.2583 10.2515 -7.8048 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 0 254.19769999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.190827 0.000000 1.636817 4.587207 0.000000 1.633261 3.835661 2.804920 0.000000 5.288790 5.637492 5.514787 5.942136 0.000000 5.255095 5.667652 5.484903 5.921849 10.042727 0.000000 1.872805 2.512567 2.889774 2.864567 6.505222 3.716248 0.000000 1.874021 2.501550 2.878188 2.860153 3.731000 6.486445 2.821081 0.000000 2.842906 1.417249 4.092462 3.630153 6.526293 4.253571 1.409354 2.979814 0.000000 2.849614 1.409931 4.090481 3.630834 4.232210 6.537143 2.991278 1.409042 2.455684 0.000000 2.812789 3.793745 3.259108 3.659544 7.705858 2.448311 1.402501 4.109358 2.469380 4.372856 0.000000 2.816491 3.784676 3.240696 3.653925 2.476063 7.683512 4.113164 1.406693 4.365743 2.468215 5.292147 0.000000 4.148048 2.407081 5.259683 4.839704 7.799527 3.739808 2.417869 4.364709 1.412245 3.676689 2.833063 5.730149 0.000000 4.158955 2.402070 5.260167 4.839625 3.695715 7.820740 4.380318 2.426304 3.681203 1.415270 5.742052 2.838726 4.697655 0.000000 4.145360 4.276493 4.655705 4.881485 8.819254 1.391917 2.436253 5.215119 2.861752 5.170464 1.421833 6.475543 2.470266 6.450564 0.000000 4.132064 4.240836 4.628576 4.856688 1.401225 8.787491 5.199783 2.419561 5.141151 2.833292 6.457981 1.411265 6.416586 2.449424 7.522953 0.000000 4.651596 3.706565 5.483889 5.345931 8.838306 2.454390 2.783416 5.293162 2.443547 4.862888 2.447926 6.637177 1.403458 5.984511 1.430479 7.481652 0.000000 4.660929 3.699472 5.477769 5.341871 2.398182 8.848173 5.306195 2.792287 4.864261 2.443598 6.646707 2.453845 5.981660 1.403394 7.512124 1.419728 7.200981 0.000000 2.898850 4.672054 2.847275 3.687098 7.906153 2.720763 2.162479 4.475674 3.448155 5.029490 1.095892 5.478810 3.928413 6.411756 2.201398 6.760680 3.456499 7.158526 0.000000 2.902107 4.664599 2.821908 3.684565 2.779967 7.869101 4.476881 2.166477 5.021362 3.448606 5.475950 1.097072 6.398146 3.935274 6.772733 2.202841 7.146451 3.463383 5.441923 0.000000 5.000098 2.585810 6.198408 5.616351 8.084678 4.631333 3.405685 4.901636 2.159533 3.938000 3.926839 6.227182 1.093971 4.686451 3.466231 6.708028 2.180289 6.048275 5.021964 7.016770 0.000000 5.009764 2.584080 6.200586 5.615633 4.577640 8.118743 4.917515 3.412326 3.945346 2.162916 6.239928 3.932079 4.690671 1.093585 6.744146 3.448349 6.054359 2.181118 7.030497 5.028372 4.424819 0.000000 5.746824 4.568197 6.550323 6.390169 9.819429 2.693516 3.879341 6.335862 3.430571 5.800325 3.442591 7.678881 2.161651 6.822792 2.188520 8.460468 1.095960 8.085515 4.370526 8.217937 2.504103 6.763194 0.000000 5.753066 4.578878 6.534429 6.382805 2.584892 9.843563 6.355657 3.885374 5.816386 3.440957 7.694676 3.433596 6.839527 2.178119 8.502308 2.167753 8.102475 1.093295 8.232072 4.358058 6.781306 2.533263 8.931424 0.000000 5.330040 6.269842 5.300420 5.968383 10.229555 1.015697 4.058895 6.743043 4.860000 6.992822 2.668315 7.843827 4.567886 8.322709 2.103221 9.037067 3.378736 9.249113 2.511129 7.888299 5.527256 8.727473 3.706365 10.277477 0.000000 6.177228 6.231131 6.474930 6.811707 10.861781 1.015531 4.535303 7.305959 4.848684 7.218478 3.371127 8.540290 4.066290 8.442798 2.102410 9.582263 2.670189 9.539562 3.732830 8.787722 4.789456 8.633326 2.476984 10.498049 1.742405 0.000000 5.239009 6.127393 5.214425 5.871942 0.989174 10.105002 6.638584 3.943722 6.862921 4.724043 7.746040 2.553295 8.186032 4.432088 8.948810 1.989479 9.122321 3.247147 7.808294 2.439033 8.583774 5.393702 10.141749 3.559623 10.193719 10.974299 0.000000 0.7970863 0.2452703 0.2054825 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7498 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1214.48140600477 -1214.30968363545 0.171722369314 -1214.84003753050 -0.530353895042 -1214.78367024724 0.056367283254 -1214.96308058679 -0.179410339550 -1215.03260570410 -0.069525117304 -1215.03447206173 -0.001866357632 -1215.03491812720 -0.000446065474 -1215.03495046640 -0.000032339194 -1215.03495624697 -0.000005780574 -1215.03501267836 -0.000056431390 -1215.03501223846 0.000000439898 -1215.03501309070 -0.000000852240 -1215.03501323407 -0.000000143372 -1215.03501327379 -0.000000039720 -1215.03501327689 -0.000000003098 -1215.03501327718 -0.000000000287 -1215.03501327721 -0.000000000034 -1215.03501327725 -0.000000000041 -1215.03501328 19 1.212242165450e+03 -5.754414712086e+03 1.877113754277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.40574473e-01 -1.26770198e+00 1.11140517e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000308614 -0.116218744 -0.014124221 0.000229780 -0.005614038 0.001059150 -0.001312961 0.118420850 -0.149622038 0.001094424 0.083075326 0.173834011 -0.019140428 0.012117499 -0.001499565 -0.012198411 -0.003536739 0.010819190 0.040103726 -0.032194925 -0.005825834 -0.038694852 -0.029796843 -0.005327145 -0.000952322 -0.024663657 0.002269175 -0.001912042 -0.025983913 0.001858411 0.004864026 0.008064019 -0.000030851 -0.001451001 0.005216907 -0.000180132 -0.000427276 0.004213889 0.000761531 0.003650489 0.003233787 0.000448563 0.015349713 0.006843552 -0.008387392 -0.000835416 -0.007392723 0.000135617 0.007473421 -0.000465463 0.000043548 -0.005946062 0.001454745 -0.000097080 -0.000488579 0.001605127 -0.000421238 0.000634185 0.003311120 -0.000345379 -0.002112369 -0.001140467 0.000163532 0.002088879 -0.000822755 -0.000020223 0.003125231 -0.001534061 -0.000556731 -0.001179306 0.000453405 -0.000199064 0.000094403 0.011353989 -0.003017579 0.008771524 -0.008761550 -0.001714539 -0.001137388 -0.001238338 -0.000023719 0.173834011 0.034328456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.11621459150 -1215.11623278894 -0.000018197434 -1215.11622871863 0.000004070303 -1215.11623303334 -0.000004314703 -1215.11623313915 -0.000000105812 -1215.11623315828 -0.000000019134 -1215.11623316017 -0.000000001894 -1215.11623316028 -0.000000000104 -1215.11623316028 -0.000000000001 -1215.11623316030 -0.000000000016 -1215.11623316 10 1.210310506755e+03 -5.666876882087e+03 1.834971737396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V V V V V V V V V V V V V V V -88.295364 -18.834130 -18.810595 -18.756736 -18.752732 -14.028033 -9.999627 -9.993090 -9.993067 -9.978127 -9.963840 -9.961322 -9.940681 -9.936256 -9.933257 -9.932756 -9.931990 -9.930516 -7.887271 -5.906513 -5.905675 -5.904489 -1.016847 -0.989653 -0.962752 -0.864834 -0.863920 -0.814522 -0.797639 -0.737285 -0.720252 -0.709534 -0.686729 -0.646011 -0.607207 -0.592690 -0.583734 -0.547816 -0.539183 -0.514311 -0.497354 -0.489111 -0.468855 -0.446435 -0.428982 -0.422728 -0.421593 -0.416509 -0.411912 -0.400701 -0.386560 -0.379442 -0.378081 -0.368115 -0.358434 -0.349795 -0.327935 -0.318615 -0.313553 -0.280955 -0.262634 -0.259790 -0.242611 -0.236835 -0.224841 -0.222844 -0.215974 -0.187143 -0.085619 -0.069323 -0.065456 -0.053432 -0.035583 -0.014447 -0.005417 0.016540 0.027042 0.039108 0.066790 0.077855 0.089332 0.094969 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105.855676 105.846344 105.841012 495.537916 1.210310506755D+03 PT2908.100S 2018-04-13T02:46:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O N C C C C C C C C C C C C H H H H H H H H H 0.898198 -0.262991 -0.558919 -0.554810 -0.421055 -0.629693 -0.109637 -0.089272 0.323740 0.328779 -0.423046 -0.445982 -0.341976 -0.321837 0.430570 0.330857 -0.366267 -0.339294 0.272313 0.273838 0.272140 0.274960 0.241793 0.269084 0.294697 0.290067 0.363744 0.00000 -14.02803 -9.99963 -9.99309 -9.99307 -9.97813 -9.96384 -9.96132 -9.94068 -9.93626 -9.93326 -9.93276 -9.93199 -9.93052 -7.88727 -5.90651 -5.90567 -5.90449 -1.01685 -0.98965 -0.96275 -0.86483 -0.86392 -0.81452 -0.79764 -0.73729 -0.72025 -0.70953 -0.68673 -0.64601 -0.60721 -0.59269 -0.58373 -0.54782 -0.53918 -0.51431 -0.49735 -0.48911 -0.46885 -0.44643 -0.42898 -0.42273 -0.42159 -0.41651 -0.41191 -0.40070 -0.38656 -0.37944 -0.37808 -0.36811 -0.35843 -0.34979 -0.32794 -0.31862 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22741 0.97773 1.00491 1.11190 0.70343 1.79812 1.79673 1.79707 0.20957 0.20886 0.20788 0.70907 0.69963 0.71301 0.55027 0.42880 0.31143 1.13228 0.85940 0.94247 0.90931 0.96285 1.21144 1.27256 0.14875 0.38513 0.45002 1.13288 0.85891 0.97849 1.01702 1.22363 0.97072 1.06284 0.52137 0.36349 0.41326 1.13290 0.85889 0.97945 1.02098 1.23766 1.21333 0.79923 0.51741 0.48892 0.27332 1.13230 0.85944 0.94885 0.89851 1.09804 1.06069 1.29717 0.36021 0.25934 0.51184 1.15901 0.83143 0.80994 0.75684 0.96364 0.98184 1.21381 0.20837 0.23099 0.54407 1.17436 0.81386 0.74219 0.57073 0.86856 0.86771 0.86447 0.06065 -0.06819 0.22951 1.17435 0.81388 0.74212 0.56169 0.86584 0.87057 0.86536 0.06756 -0.06605 0.22538 1.17434 0.81401 0.76528 0.29748 0.79498 0.90269 0.86327 -0.04723 -0.14260 0.19551 1.17437 0.81398 0.76860 0.30046 0.80451 0.90569 0.84415 -0.05192 -0.13699 0.18545 1.17427 0.81411 0.74302 0.57272 0.88396 0.94621 0.81660 0.11293 0.19383 0.23367 1.17428 0.81410 0.74371 0.56817 0.88463 0.94924 0.81224 0.05963 0.20168 0.23481 1.17436 0.81408 0.75250 0.54918 0.90098 0.94379 0.77914 0.01078 0.16990 0.23029 1.17436 0.81409 0.75283 0.54815 0.89712 0.94528 0.78115 0.00928 0.16765 0.22859 1.17442 0.81412 0.76864 0.30353 0.84618 0.92690 0.78814 -0.08777 -0.25921 0.17104 1.17445 0.81406 0.77502 0.30762 0.78727 0.93296 0.81098 -0.00095 -0.09668 0.18508 1.17433 0.81416 0.74761 0.54515 0.92325 0.89931 0.80507 0.18931 0.05604 0.25194 1.17436 0.81413 0.75348 0.54485 0.93318 0.90579 0.78314 0.12477 0.06866 0.22593 0.50722 0.21689 0.50523 0.21571 0.51001 0.22686 0.50947 0.22200 0.51366 0.25609 0.50948 0.22669 0.49330 0.18626 0.49425 0.19203 0.48209 0.15261 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H 0.803172 -0.274187 -0.542609 -0.522089 -0.426381 -0.699949 -0.123836 -0.120690 0.382271 0.391704 -0.491314 -0.442498 -0.325012 -0.318488 0.554001 0.310193 -0.406171 -0.328295 0.275894 0.279061 0.263132 0.268529 0.230250 0.263837 0.320447 0.313721 0.365306 0.00000 1.32686221e+00 -1.23383497e+00 -1.26657858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3725 -3.1361 -3.2193 5.6190 -70.6223 -110.1640 -125.7130 -3.7968 -3.2566 -5.8367 31.5442 -7.9976 -23.5466 -3.7968 -3.2566 -5.8367 177.6122 -90.7301 -74.9047 -13.1538 32.3238 -49.8367 -6.2869 -26.8893 -30.7785 4.0401 -3934.0685 -1417.1862 -465.1964 -108.4001 -195.0256 -7.1458 -61.1406 -25.1520 -79.5526 -758.5733 -961.7187 -344.2629 -69.4499 0.3471 -7.2640 0 -1215.1162332 4.265E-9 2.23E-5 23.4523053,-5.9459831,-17.5063222,-2.8228321,-2.4212071,-4.3394251 C01 [X(C12H9N1O4S1)] 1.3268622 -1.233835 -1.2665786 @ -0.000003416 0.000097371 0.000017451 0.000007120 -0.000001874 0.000056300 -0.000004598 -0.000038580 0.000023304 0.000001643 0.000006599 -0.000033409 -0.000013484 0.000005189 -0.000000258 0.000027301 0.000008071 0.000042007 -0.000013582 -0.000001571 0.000010805 0.000010185 0.000001048 -0.000000143 0.000036439 -0.000053190 -0.000031214 -0.000044115 -0.000046547 -0.000033021 0.000035927 -0.000006345 -0.000008902 -0.000018269 -0.000012758 -0.000001858 -0.000020251 0.000013446 0.000008151 0.000011112 0.000018732 0.000003289 -0.000060185 -0.000016897 -0.000001024 -0.000007763 -0.000001436 -0.000005080 0.000024669 0.000011381 -0.000003748 0.000000145 0.000001538 0.000003142 -0.000006877 0.000003306 -0.000005648 0.000008510 0.000006448 -0.000001806 -0.000005135 0.000000248 0.000003816 0.000005862 -0.000001671 0.000004238 -0.000000125 -0.000000192 -0.000000398 -0.000002534 -0.000000755 -0.000000239 0.000004783 0.000027255 -0.000020819 0.000023534 -0.000012135 -0.000020929 0.000003104 -0.000006681 -0.000004009 254.19769999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289823 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6160.inp" -scrdir="/scratch/" chk=000289823-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 000289823 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000077 0.000024 0.014321 0.004779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.944135e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.4783653769 206 480 206 68 68 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 27 27 27 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 0 254.19769999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.190828 0.000000 1.636817 4.587208 0.000000 1.633261 3.835661 2.804921 0.000000 5.288791 5.637492 5.514787 5.942136 0.000000 5.255094 5.667652 5.484903 5.921848 10.042727 0.000000 1.872805 2.512568 2.889775 2.864567 6.505222 3.716248 0.000000 1.874022 2.501550 2.878189 2.860153 3.731000 6.486445 2.821082 0.000000 2.842906 1.417250 4.092463 3.630153 6.526294 4.253571 1.409354 2.979815 0.000000 2.849614 1.409931 4.090482 3.630833 4.232210 6.537143 2.991279 1.409042 2.455684 0.000000 2.812789 3.793745 3.259109 3.659545 7.705858 2.448310 1.402501 4.109359 2.469379 4.372856 0.000000 2.816491 3.784676 3.240696 3.653924 2.476063 7.683511 4.113164 1.406693 4.365743 2.468215 5.292147 0.000000 4.148048 2.407082 5.259684 4.839704 7.799527 3.739808 2.417870 4.364709 1.412245 3.676689 2.833063 5.730149 0.000000 4.158956 2.402070 5.260168 4.839625 3.695715 7.820740 4.380319 2.426304 3.681204 1.415271 5.742052 2.838726 4.697656 0.000000 4.145360 4.276494 4.655705 4.881485 8.819254 1.391916 2.436253 5.215120 2.861752 5.170464 1.421832 6.475543 2.470266 6.450565 0.000000 4.132065 4.240837 4.628577 4.856688 1.401225 8.787491 5.199784 2.419561 5.141152 2.833293 6.457982 1.411266 6.416587 2.449424 7.522953 0.000000 4.651596 3.706564 5.483889 5.345930 8.838306 2.454390 2.783415 5.293162 2.443546 4.862888 2.447925 6.637176 1.403458 5.984511 1.430479 7.481652 0.000000 4.660929 3.699472 5.477770 5.341870 2.398181 8.848173 5.306196 2.792287 4.864262 2.443598 6.646708 2.453846 5.981661 1.403394 7.512125 1.419728 7.200981 0.000000 2.898849 4.672054 2.847275 3.687098 7.906153 2.720763 2.162478 4.475674 3.448155 5.029490 1.095892 5.478810 3.928413 6.411756 2.201397 6.760680 3.456499 7.158526 0.000000 2.902107 4.664599 2.821909 3.684564 2.779968 7.869101 4.476881 2.166477 5.021363 3.448607 5.475950 1.097072 6.398146 3.935274 6.772733 2.202842 7.146451 3.463383 5.441923 0.000000 5.000098 2.585810 6.198408 5.616350 8.084678 4.631333 3.405685 4.901636 2.159533 3.937999 3.926838 6.227182 1.093971 4.686450 3.466231 6.708028 2.180289 6.048275 5.021963 7.016770 0.000000 5.009764 2.584079 6.200586 5.615632 4.577640 8.118742 4.917515 3.412325 3.945346 2.162915 6.239927 3.932079 4.690671 1.093584 6.744146 3.448349 6.054358 2.181119 7.030496 5.028372 4.424818 0.000000 5.746824 4.568197 6.550324 6.390169 9.819429 2.693516 3.879341 6.335863 3.430571 5.800326 3.442591 7.678882 2.161651 6.822793 2.188521 8.460469 1.095961 8.085516 4.370526 8.217938 2.504104 6.763194 0.000000 5.753066 4.578877 6.534430 6.382804 2.584891 9.843562 6.355657 3.885373 5.816385 3.440957 7.694675 3.433596 6.839527 2.178118 8.502308 2.167752 8.102474 1.093294 8.232071 4.358058 6.781306 2.533263 8.931424 0.000000 5.330040 6.269842 5.300420 5.968383 10.229555 1.015698 4.058895 6.743043 4.860000 6.992822 2.668314 7.843827 4.567887 8.322710 2.103220 9.037068 3.378736 9.249113 2.511129 7.888299 5.527256 8.727472 3.706366 10.277476 0.000000 6.177228 6.231132 6.474930 6.811708 10.861781 1.015531 4.535303 7.305960 4.848684 7.218479 3.371127 8.540291 4.066291 8.442799 2.102410 9.582264 2.670190 9.539563 3.732830 8.787722 4.789457 8.633326 2.476985 10.498049 1.742405 0.000000 5.239009 6.127393 5.214426 5.871942 0.989175 10.105002 6.638585 3.943722 6.862921 4.724043 7.746040 2.553296 8.186033 4.432088 8.948811 1.989479 9.122320 3.247148 7.808294 2.439033 8.583774 5.393702 10.141749 3.559624 10.193719 10.974299 0.000000 C12H9NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,6,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;;s1;s1;s2s7;s2s8;s7;s8;s9;s10;s6s11;s5s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7970863 0.2452702 0.2054825 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= 8515 NPrTT= 43769 LenC2= 7498 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1214.51479787653 -1213.76396266903 0.750835207497 -1214.67806038848 -0.914097719447 -1213.36644357488 1.311616813593 -1215.03690814497 -1.670464570084 -1215.01185838088 0.025049764092 -1215.00707469985 0.004783681022 -1215.11533053559 -0.108255835737 -1215.11562821622 -0.000297680626 -1215.11629123026 -0.000663014044 -1215.11630762634 -0.000016396084 -1215.11631254068 -0.000004914336 -1215.11624893643 0.000063604256 -1215.11624743938 0.000001497051 -1215.11624919131 -0.000001751938 -1215.11624922386 -0.000000032546 -1215.11624936987 -0.000000146007 -1215.11624938415 -0.000000014280 -1215.11624938456 -0.000000000415 -1215.11624938462 -0.000000000056 -1215.11624938457 0.000000000047 -1215.11624938 21 1.210310448338e+03 -5.666876777214e+03 1.834971714115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746164. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 6.24D+02 1.41D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 2.02D+02 4.54D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.29D+00 1.25D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 1.39D-03 6.63D-03. 72 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 5.29D-07 6.23D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 4.87D-11 5.50D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 7.43D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.256 1.118 178.206 2.356 8.893 93.211 488.413 5.770 426.924 4.050 41.897 218.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618S 2018-04-13T02:52:55.000+02:00 -88.29537 -18.83413 -18.81059 -18.75674 -18.75273 -14.02803 -9.99963 -9.99309 -9.99307 -9.97813 -9.96384 -9.96132 -9.94068 -9.93625 -9.93325 -9.93275 -9.93199 -9.93052 -7.88727 -5.90652 -5.90568 -5.90449 -1.01684 -0.98965 -0.96275 -0.86484 -0.86392 -0.81452 -0.79764 -0.73728 -0.72025 -0.70953 -0.68673 -0.64601 -0.60721 -0.59269 -0.58373 -0.54782 -0.53918 -0.51431 -0.49735 -0.48911 -0.46885 -0.44643 -0.42898 -0.42273 -0.42159 -0.41651 -0.41191 -0.40070 -0.38656 -0.37944 -0.37808 -0.36811 -0.35843 -0.34979 -0.32793 -0.31861 -0.31355 -0.28095 -0.26263 -0.25979 -0.24262 -0.23684 -0.22484 -0.22285 -0.21597 -0.18714 -0.08562 -0.06933 -0.06545 -0.05343 -0.03558 -0.01445 -0.00542 0.01654 0.02703 0.03911 0.06679 0.07786 0.08933 0.09497 0.10489 0.10777 0.12749 0.13086 0.13789 0.14458 0.15576 0.16331 0.17087 0.20006 0.20706 0.22490 0.23228 0.23751 0.24301 0.26330 0.26954 0.27375 0.27883 0.29861 0.30261 0.31431 0.31825 0.32427 0.32890 0.33862 0.34397 0.34638 0.35169 0.36066 0.36780 0.37045 0.37383 0.38267 0.38492 0.39172 0.40256 0.40388 0.40594 0.41564 0.41906 0.42646 0.44595 0.44971 0.47044 0.48454 0.49148 0.50012 0.51015 0.53841 0.55593 0.57276 0.58926 0.59180 0.59913 0.61045 0.62717 0.63384 0.64012 0.65233 0.67104 0.67427 0.68788 0.69976 0.71860 0.74221 0.75061 0.77052 0.78032 0.78175 0.83367 0.84183 0.85560 0.87600 0.88214 0.89432 0.90226 0.93391 0.94309 0.95039 0.95864 0.97602 0.99370 0.99924 1.03792 1.05619 1.06294 1.08165 1.10413 1.13300 1.16599 1.16936 1.26813 1.27226 1.29712 1.37230 1.39605 1.41597 1.45025 1.50017 1.68185 1.77223 5.08093 5.12807 5.17450 7.49415 22.23047 22.26469 22.48649 22.51775 22.55045 22.56192 22.60762 22.64322 22.65972 22.67446 22.75178 22.76278 31.47386 41.42526 41.44617 41.49488 41.53535 191.75944 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H 0.803048 -0.274173 -0.542584 -0.522044 -0.426381 -0.699939 -0.123731 -0.120621 0.382186 0.391666 -0.491279 -0.442472 -0.324991 -0.318463 0.553973 0.310171 -0.406151 -0.328284 0.275867 0.279035 0.263117 0.268513 0.230243 0.263828 0.320443 0.313719 0.365305 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 17 18 S O O O O N C C C C C C C C C C C C 0.803048 -0.274173 -0.542584 -0.522044 -0.061076 -0.065776 -0.123731 -0.120621 0.382186 0.391666 -0.215412 -0.163437 -0.061873 -0.049951 0.553973 0.310171 -0.175908 -0.064456 0.00000 -1.30995626e+00 1.30513820e+00 -1.21144826e+00 2.75255978e+02 1.11819591e+00 1.78206292e+02 2.35606633e+00 8.89340086e+00 9.32106287e+01 -1.5270 -0.0012 -0.0011 0.0003 5.5567 6.5966 28.8161 93.4590 96.9872 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 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 28.7929 93.4578 96.9853 109.7379 135.9819 168.1421 178.0228 216.2379 244.6345 291.6695 301.1889 310.8258 338.4011 354.8176 358.8732 367.6846 386.5629 399.0750 422.8406 428.9592 443.8325 470.2268 475.4751 501.7873 562.9059 568.9390 592.2575 661.6956 667.2141 689.0471 694.4153 726.3670 799.3146 809.0291 815.7458 823.5311 846.4622 858.3776 866.4231 884.7920 921.2050 946.5292 956.0661 1008.4615 1014.5752 1035.6113 1111.8704 1135.3562 1141.8093 1182.3836 1201.6548 1246.1223 1253.6993 1278.3010 1320.4228 1381.7218 1393.5532 1422.9522 1438.4794 1469.6403 1495.5362 1568.3309 1586.8519 1621.3181 1635.4596 1649.9000 3129.7698 3136.7910 3140.5159 3164.4131 3170.4073 3184.7214 3568.6657 3587.4246 3707.7087 7.4218 4.2000 6.8488 10.1944 5.8252 9.2076 6.8408 6.4925 8.9108 7.4181 5.2993 8.6302 4.7011 1.1663 1.2144 3.2448 4.7834 1.2749 5.8500 5.5601 3.0995 5.7565 4.0351 9.3549 5.4464 4.5491 4.4093 7.2853 7.1420 3.4462 3.5850 6.8085 16.0818 6.4306 1.4400 1.4111 1.5661 1.7259 5.3006 6.7635 19.6422 1.3587 1.3440 2.7869 2.9808 1.5077 1.4445 1.3204 1.3057 2.1992 1.9268 2.0088 1.6814 2.1885 2.8592 3.8874 4.8893 4.8273 4.4608 3.0598 3.7419 7.6376 7.4715 6.5498 2.8518 1.5352 1.0922 1.0895 1.0916 1.0888 1.0956 1.0974 1.0452 1.0663 1.1042 0.0036 0.0216 0.0380 0.0723 0.0635 0.1534 0.1277 0.1789 0.3142 0.3718 0.2832 0.4913 0.3172 0.0865 0.0922 0.2585 0.4211 0.1196 0.6162 0.6028 0.3597 0.7499 0.5375 1.3878 1.0168 0.8676 0.9113 1.8794 1.8733 0.9640 1.0185 2.1165 6.0537 2.4799 0.5646 0.5639 0.6611 0.7492 2.3444 3.1196 9.8209 0.7172 0.7238 1.6699 1.8078 0.9527 1.0521 1.0028 1.0030 1.8114 1.6393 1.8378 1.5570 2.1069 2.9371 4.3728 5.5942 5.7589 5.4384 3.8937 4.9310 11.0684 11.0849 10.1442 4.4941 2.4622 6.3032 6.3161 6.3433 6.4234 6.4884 6.5581 7.8429 8.0852 8.9432 4.8211 0.3804 1.1848 0.8097 0.7007 15.0658 1.2803 4.6178 3.8299 3.1508 3.2194 4.0878 3.7289 125.6330 30.2488 3.3339 14.5959 299.7315 14.0566 17.0250 4.7826 40.2835 39.5669 40.2206 0.7415 2.1877 3.2598 3.8535 8.4585 2.3859 7.7477 3.7466 76.4863 71.2446 41.8557 29.5210 43.9907 27.2597 12.7835 19.4618 89.8077 0.1989 0.2499 11.1895 6.7814 3.7590 114.9052 19.7107 207.5462 15.3572 176.7037 28.9119 45.6428 1.7981 13.9242 25.7732 62.8478 37.4532 4.1889 373.1062 158.2159 7.4646 9.9879 30.8919 4.7918 279.2462 8.6829 11.1047 13.2938 1.6453 4.2034 2.8574 112.6424 63.5654 25.8070 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.12 0.00 -0.06 0.23 0.00 -0.06 0.17 0.00 0.08 0.14 -0.10 0.05 -0.30 0.10 0.05 -0.30 0.01 -0.02 0.05 -0.01 -0.02 0.05 0.01 -0.03 0.12 -0.01 -0.03 0.12 0.04 0.00 -0.09 -0.04 0.00 -0.09 0.03 -0.01 0.06 -0.02 -0.01 0.07 0.07 0.02 -0.16 -0.06 0.02 -0.15 0.05 0.01 -0.07 -0.05 0.01 -0.07 0.05 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