Gaussian 09 GINC-KIMIK2031 CBGUSER 000018379 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-770.inp" -scrdir="/scratch/" chk=000018379.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018379 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 32 10 4 5 10 13 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 1.3554 0.981 1.2256 1.5407 1.5396 1.5212 1.0989 1.5322 1.0971 1.0977 1.5345 1.0972 1.0969 1.5294 1.0966 1.0958 1.5309 1.0965 1.097 1.5205 1.0962 1.0962 1.5209 1.0965 1.0965 1.0947 1.0944 1.0947 1.0944 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 10 4 4 4 5 5 10 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 5 10 13 10 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 111.913 113.0353 109.5256 107.2374 111.8091 107.5404 107.4143 113.0234 109.2077 109.2725 109.1776 109.1819 106.7862 112.5504 109.8624 109.1241 109.1491 109.0117 106.984 111.1896 109.5692 110.4924 109.8225 108.5056 107.1711 113.2936 109.7932 109.136 108.6765 108.9167 106.8173 111.4849 109.9093 109.8293 109.01 109.2599 107.2464 113.6401 109.3037 109.2726 108.7038 108.8763 106.8195 122.7753 113.9788 123.2458 110.9805 110.2588 111.0264 108.0926 108.3038 108.0725 110.3565 110.8697 110.8582 108.172 108.193 108.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 32 32 5 5 5 10 10 10 13 13 13 4 4 4 10 10 10 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 0.0219 179.9045 -177.1908 -55.4539 61.0205 57.4203 179.1572 -64.3684 -58.8432 62.8937 179.368 173.4679 -64.6847 52.3151 -62.3841 59.4633 176.4631 55.2969 177.1443 -65.8559 -116.0624 63.8195 117.8456 -62.2725 0.089 179.9709 -176.9688 61.4437 -56.4185 61.2774 -60.3102 -178.1724 -55.1292 -176.7167 65.4211 -176.9194 61.3801 -55.3859 60.8295 -60.871 -177.6369 -55.7025 -177.403 65.8311 178.2357 57.2473 -60.515 -60.3246 178.6869 60.9246 56.5206 -64.4678 177.7698 178.641 57.025 -59.5437 -59.0352 179.3488 62.78 56.9845 -64.6315 178.7998 60.0756 179.8162 -60.4387 -178.4124 -58.6718 61.0733 -61.5047 58.236 177.9811 179.9801 -60.1878 60.1292 -58.0705 61.7616 -177.9214 57.9448 177.7769 -61.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5759 LenP2D= 19056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.38D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00269 0.00284 0.00313 0.00357 0.00362 0.00457 0.00489 0.00496 0.02280 0.03317 0.03405 0.03497 0.03514 0.03547 0.03556 0.03934 0.04055 0.04654 0.04759 0.04769 0.04800 0.04828 0.04863 0.04913 0.05543 0.05548 0.05608 0.05617 0.05791 0.08276 0.08347 0.08364 0.08414 0.08470 0.08548 0.12179 0.12205 0.12242 0.12255 0.12317 0.12386 0.14249 0.15996 0.16000 0.16000 0.16000 0.16032 0.16248 0.16747 0.17638 0.20852 0.21681 0.21901 0.21957 0.21991 0.22377 0.23328 0.24527 0.28344 0.28519 0.29092 0.29365 0.29468 0.29658 0.30287 0.30427 0.32487 0.33850 0.33942 0.33985 0.34016 0.34027 0.34032 0.34064 0.34069 0.34073 0.34109 0.34128 0.34151 0.34245 0.34276 0.34286 0.34294 0.34300 0.34427 0.34708 0.39164 0.50934 0.81928 RFO step: Lambda=-1.37415121D-07. 1 2 3 0.00195504 0.00000255 0.00000000 0.00000178 0.00000014 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 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65551 1.88409 2.36664 2.94024 2.93989 2.87433 2.08998 2.91877 2.09506 2.09387 2.91892 2.09383 2.09506 2.92093 2.09706 2.09642 2.92103 2.09641 2.09707 2.91725 2.09564 2.09651 2.91728 2.09651 2.09561 2.09081 2.08899 2.09060 2.08899 2.09081 2.09059 1.90140 1.94125 1.91114 1.90949 1.91144 1.91000 1.87947 1.99325 1.88013 1.89539 1.90800 1.91493 1.86782 1.99316 1.89530 1.88041 1.91481 1.90786 1.86801 1.96608 1.91303 1.91595 1.90855 1.90120 1.85573 1.96612 1.91601 1.91295 1.90106 1.90838 1.85603 1.97023 1.90442 1.90636 1.91200 1.91203 1.85524 1.97022 1.90629 1.90439 1.91199 1.91206 1.85533 2.11834 1.95998 2.20487 1.93764 1.94588 1.93670 1.88170 1.87810 1.88107 1.94592 1.93763 1.93669 1.88166 1.88105 1.87813 -0.00011 3.14141 -3.06988 -0.94698 1.07023 1.09829 -3.06199 -1.04478 -0.95777 1.16514 -3.10084 3.06669 -1.07372 0.94382 -1.10166 1.04112 3.05866 0.95487 3.09765 -1.16800 -2.07162 1.06989 2.07863 -1.06305 0.00312 -3.13856 3.09071 0.96154 -1.07063 0.98323 -1.14594 3.10507 -1.06007 3.09395 1.06177 -3.09172 1.06973 -0.96280 1.05934 -1.06240 -3.09493 -0.98404 -3.10577 1.14487 3.13730 1.00708 -1.01421 -1.01419 3.13877 1.11748 1.00711 -1.12312 3.13877 -3.13768 1.01396 -1.00739 -1.00748 -3.13903 1.12281 1.01401 -1.11754 -3.13889 1.04127 3.13970 -1.04649 -3.11596 -1.01753 1.07946 -1.08720 1.01122 3.10821 -3.13991 -1.04151 1.04628 -1.01157 1.08684 -3.10856 1.01731 3.11572 -1.07968 0.00014 0.00001 -0.00013 0.00000 0.00002 0.00005 0.00002 0.00006 0.00002 0.00001 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00005 0.00002 0.00001 0.00004 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00005 -0.00030 -0.00004 -0.00004 -0.00015 0.00012 0.00008 -0.00002 0.00007 0.00002 0.00006 -0.00001 0.00008 0.00001 0.00002 0.00011 0.00001 0.00003 0.00013 0.00001 0.00001 0.00008 0.00003 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00006 -0.00011 0.00004 -0.00023 0.00019 -0.00004 -0.00011 0.00021 0.00000 -0.00005 0.00001 -0.00012 0.00017 -0.00014 0.00004 0.00008 -0.00003 0.00011 -0.00006 -0.00009 -0.00004 -0.00003 0.00011 0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00017 -0.00036 0.00020 0.00008 0.00003 0.00003 -0.00006 -0.00001 -0.00009 -0.00007 0.00006 0.00011 -0.00005 -0.00004 -0.00002 0.00005 0.00004 -0.00117 -0.00128 -0.00122 -0.00129 -0.00140 -0.00135 -0.00149 -0.00160 -0.00155 -0.00017 -0.00007 -0.00009 -0.00003 0.00007 0.00005 0.00009 0.00019 0.00017 -0.00102 -0.00103 -0.00115 -0.00116 -0.00101 -0.00102 -0.00118 -0.00116 -0.00121 -0.00100 -0.00098 -0.00103 -0.00098 -0.00096 -0.00101 0.00040 0.00033 0.00037 0.00023 0.00016 0.00020 0.00019 0.00012 0.00016 -0.00087 -0.00087 -0.00091 -0.00090 -0.00090 -0.00094 -0.00081 -0.00080 -0.00085 -0.00001 -0.00002 0.00001 0.00006 0.00005 0.00009 0.00002 0.00001 0.00005 -0.00005 -0.00005 -0.00012 -0.00003 -0.00003 -0.00010 -0.00005 -0.00005 -0.00011 0.00032 0.00025 0.00034 0.00032 0.00025 0.00034 0.00028 0.00021 0.00030 0.00015 0.00004 -0.00007 0.00002 0.00016 0.00026 -0.00006 0.00014 0.00008 -0.00004 0.00011 0.00000 0.00006 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00005 0.00003 0.00006 0.00003 0.00002 0.00030 0.00003 0.00022 -0.00007 0.00003 -0.00013 -0.00007 0.00011 -0.00003 0.00008 -0.00010 -0.00007 0.00001 0.00008 0.00006 0.00009 -0.00003 -0.00010 -0.00012 0.00000 0.00001 -0.00001 -0.00006 -0.00005 0.00011 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00006 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00007 0.00010 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00006 0.00152 0.00144 0.00148 0.00131 0.00124 0.00127 0.00132 0.00124 0.00128 -0.00102 -0.00095 -0.00101 -0.00071 -0.00064 -0.00070 -0.00085 -0.00078 -0.00085 -0.00095 -0.00092 -0.00114 -0.00112 -0.00096 -0.00093 -0.00093 -0.00086 -0.00100 -0.00090 -0.00083 -0.00096 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0.00003 -0.00002 -0.00003 -0.00001 0.00014 -0.00043 0.00029 0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00006 -0.00005 0.00004 0.00010 -0.00004 -0.00003 -0.00002 0.00008 0.00010 0.00035 0.00017 0.00025 0.00002 -0.00016 -0.00008 -0.00018 -0.00036 -0.00028 -0.00118 -0.00102 -0.00110 -0.00073 -0.00057 -0.00065 -0.00076 -0.00060 -0.00068 -0.00197 -0.00195 -0.00230 -0.00228 -0.00197 -0.00195 -0.00211 -0.00202 -0.00221 -0.00190 -0.00181 -0.00200 -0.00178 -0.00170 -0.00188 0.00055 0.00047 0.00056 0.00026 0.00018 0.00026 0.00045 0.00037 0.00045 -0.00146 -0.00147 -0.00157 -0.00152 -0.00152 -0.00163 -0.00135 -0.00136 -0.00146 -0.00006 -0.00005 -0.00003 0.00001 0.00002 0.00004 -0.00006 -0.00006 -0.00003 -0.00053 -0.00054 -0.00059 -0.00048 -0.00049 -0.00054 -0.00043 -0.00044 -0.00050 0.00054 0.00048 0.00055 0.00052 0.00047 0.00053 0.00048 0.00042 0.00049 2.65613 1.88408 2.36628 2.94022 2.94000 2.87445 2.09004 2.91900 2.09512 2.09390 2.91904 2.09389 2.09512 2.92102 2.09710 2.09644 2.92109 2.09646 2.09713 2.91742 2.09568 2.09655 2.91740 2.09657 2.09567 2.09086 2.08907 2.09065 2.08907 2.09086 2.09063 1.90169 1.94133 1.91142 1.90931 1.91151 1.90964 1.87958 1.99332 1.87999 1.89567 1.90791 1.91481 1.86784 1.99312 1.89554 1.88037 1.91482 1.90784 1.86786 1.96619 1.91298 1.91585 1.90845 1.90112 1.85595 1.96618 1.91602 1.91293 1.90108 1.90836 1.85597 1.97025 1.90447 1.90631 1.91196 1.91196 1.85533 1.97029 1.90625 1.90441 1.91197 1.91204 1.85532 2.11847 1.95955 2.20516 1.93768 1.94590 1.93671 1.88165 1.87812 1.88101 1.94586 1.93767 1.93679 1.88162 1.88102 1.87811 -0.00002 3.14151 -3.06953 -0.94681 1.07048 1.09831 -3.06216 -1.04486 -0.95794 1.16478 -3.10111 3.06551 -1.07474 0.94272 -1.10239 1.04055 3.05801 0.95411 3.09705 -1.16867 -2.07359 1.06794 2.07633 -1.06532 0.00115 -3.14051 3.08860 0.95952 -1.07284 0.98133 -1.14775 3.10308 -1.06185 3.09225 1.05989 -3.09117 1.07020 -0.96225 1.05959 -1.06222 -3.09467 -0.98360 -3.10541 1.14533 3.13584 1.00561 -1.01579 -1.01571 3.13725 1.11585 1.00576 -1.12447 3.13731 -3.13773 1.01391 -1.00742 -1.00747 -3.13901 1.12285 1.01395 -1.11760 -3.13892 1.04074 3.13916 -1.04709 -3.11643 -1.01802 1.07892 -1.08764 1.01078 3.10772 -3.13937 -1.04102 1.04683 -1.01104 1.08730 -3.10803 1.01779 3.11614 -1.07919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000020 0.008311 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623725e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 32 10 4 5 10 13 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 1.4052 0.997 1.2524 1.5559 1.5557 1.521 1.106 1.5445 1.1087 1.108 1.5446 1.108 1.1087 1.5457 1.1097 1.1094 1.5457 1.1094 1.1097 1.5437 1.109 1.1094 1.5438 1.1094 1.1089 1.1064 1.1054 1.1063 1.1054 1.1064 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A54 A55 A56 A57 A58 10 4 4 4 5 5 10 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 5 10 13 10 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 108.942 111.2253 109.5002 109.4058 109.5172 109.4351 107.6855 114.2047 107.7236 108.5979 109.3206 109.7175 107.0185 114.1996 108.5926 107.7398 109.7104 109.3126 107.0294 112.6478 109.6084 109.7759 109.352 108.9306 106.3252 112.6502 109.7793 109.6039 108.9226 109.3421 106.3429 112.8858 109.115 109.2264 109.5493 109.5515 106.2976 112.8851 109.2224 109.1134 109.549 109.5532 106.3029 121.3717 112.2988 126.3295 111.0186 111.4905 110.9645 107.8132 107.6074 107.7774 111.4929 111.0178 110.9643 107.8114 107.7762 107.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 32 32 5 5 5 10 10 10 13 13 13 4 4 4 10 10 10 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -0.0062 179.9895 -175.8914 -54.258 61.3197 62.9273 -175.4393 -59.8615 -54.876 66.7574 -177.6648 175.7084 -61.5195 54.0769 -63.1203 59.6518 175.2482 54.7102 177.4823 -66.9214 -118.6949 61.3005 119.0967 -60.908 0.1786 -179.8261 177.0846 55.0923 -61.3428 56.335 -65.6573 177.9076 -60.7375 177.2702 60.8351 -177.1426 61.2911 -55.1646 60.6955 -60.8709 -177.3266 -56.3814 -177.9478 65.5965 179.7543 57.7014 -58.1102 -58.1087 179.8385 64.0268 57.703 -64.3498 179.8385 -179.7756 58.0955 -57.7194 -57.7242 -179.8531 64.332 58.0986 -64.0303 -179.8452 59.6605 179.8915 -59.9597 -178.5312 -58.3002 61.8486 -62.2922 57.9388 178.0876 -179.9038 -59.674 59.9474 -57.9585 62.2712 -178.1073 58.2876 178.5173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266658 0.000000 2.413956 2.420842 0.000000 3.451860 3.029803 1.540736 0.000000 3.495923 3.062068 1.539571 2.569148 0.000000 3.495802 3.543847 2.562796 1.532160 3.937957 0.000000 3.595956 3.653937 2.556711 3.933082 1.534454 5.114314 0.000000 4.968596 4.681624 3.912294 2.526017 5.095037 1.529447 6.426014 0.000000 5.090717 4.873258 3.930119 5.124006 2.560466 6.450737 1.530880 7.648348 0.000000 1.355408 1.225589 1.521233 2.500952 2.534687 2.980076 3.066061 4.366204 4.494443 0.000000 5.594005 5.606002 5.081991 3.879861 6.415694 2.520816 7.634887 1.520479 8.952095 5.285046 0.000000 5.766226 5.864183 5.109749 6.447324 3.924628 7.661937 2.554211 8.956971 1.520900 5.457075 10.181820 0.000000 2.408447 3.264980 1.098901 2.141238 2.144208 2.763657 2.731875 4.190235 4.150913 2.126579 5.199182 5.153154 0.000000 4.328564 4.042333 2.165550 1.097065 2.772440 2.157637 4.170424 2.768914 5.180608 3.450785 4.184019 6.550702 2.478879 0.000000 3.949817 2.831293 2.166849 1.097693 2.817066 2.158157 4.267536 2.720133 5.307727 2.767533 4.133317 6.702782 3.052396 1.761833 0.000000 3.962591 2.841050 2.173012 2.854897 1.097197 4.281031 2.159380 5.271987 2.807031 2.777892 6.646069 4.227410 3.058772 3.167737 2.662389 0.000000 4.375586 4.051702 2.163331 2.747171 1.096903 4.176148 2.157396 5.159182 2.764968 3.473099 6.547103 4.184598 2.501407 2.496783 3.076950 1.763559 0.000000 3.528934 4.193381 2.817439 2.162334 4.228521 1.096635 5.222103 2.163180 6.600477 3.362653 2.768315 7.704658 2.568675 2.487507 3.064275 4.806569 4.372769 0.000000 2.974571 3.005427 2.792212 2.173450 4.246613 1.095816 5.272602 2.145677 6.682723 2.603127 2.717453 7.806801 3.087918 3.071549 2.534846 4.487995 4.729069 1.764363 0.000000 3.128102 3.153073 2.812791 4.272916 2.167140 5.300946 1.096542 6.675000 2.149676 2.730705 7.787590 2.782171 3.091159 4.751282 4.511096 2.496202 3.065858 5.474737 5.230198 0.000000 3.560686 4.233463 2.755784 4.163416 2.159084 5.162681 1.097023 6.540745 2.153128 3.376980 7.648881 2.770292 2.473217 4.305916 4.740521 3.061942 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85940 0.95328 0.86572 1.26070 1.02324 1.19197 0.50563 0.20906 0.39295 1.13247 0.85921 0.97359 0.83550 1.02076 1.28574 1.09490 0.37064 0.41541 0.23578 1.17426 0.81403 0.72615 0.57779 0.88531 0.83511 0.93010 0.00881 0.00723 0.12045 1.17427 0.81415 0.72376 0.63801 0.85486 0.89704 0.92063 0.04916 0.19487 0.19456 1.17427 0.81416 0.72381 0.63751 0.85368 0.90047 0.91883 0.05177 0.19206 0.19299 1.17426 0.81419 0.72500 0.60903 0.86657 0.90441 0.90693 0.03399 0.16053 0.16471 1.17426 0.81420 0.72513 0.60667 0.86514 0.90309 0.90751 0.03276 0.16179 0.16407 1.17425 0.81425 0.72553 0.59256 0.86340 0.90215 0.91068 0.04201 0.16437 0.18026 1.17425 0.81426 0.72541 0.59280 0.86256 0.90226 0.91079 0.04273 0.16560 0.17880 1.17461 0.81384 0.80875 0.25320 0.71374 0.91464 0.82617 0.19746 0.11741 0.07692 1.17422 0.81433 0.72654 0.67062 0.89283 0.91434 0.91627 0.16694 0.21305 0.21609 1.17422 0.81433 0.72655 0.67120 0.89173 0.91660 0.91529 0.16461 0.21434 0.21301 0.51682 0.25732 0.51824 0.27012 0.51560 0.25929 0.51562 0.25600 0.51781 0.27581 0.51848 0.28349 0.52080 0.26803 0.52007 0.27166 0.51855 0.28871 0.51911 0.27420 0.51959 0.28090 0.51952 0.28396 0.51917 0.27603 0.51570 0.27232 0.51621 0.26512 0.51550 0.27102 0.51582 0.26552 0.51559 0.27279 0.51546 0.27118 0.47893 0.14862 0.0294 0.5430 1.4006 1.5025 -75.1390 -70.2173 -81.1556 0.1125 -0.3651 -2.8664 0.3650 5.2867 -5.6516 0.1125 -0.3651 -2.8664 0.8295 -43.0319 -0.9514 -1.3521 -1.5962 -8.0591 0.0861 6.2805 9.5451 0.9013 -4328.4472 -487.6569 -262.3500 2.0204 -1.3670 4.7659 -21.7345 -1.1990 3.9141 -801.3688 -749.3251 -165.7788 7.6519 -2.2532 -1.0752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318508 0.000000 2.431101 2.477702 0.000000 3.506580 3.080473 1.555908 0.000000 3.509993 3.077823 1.555721 2.567835 0.000000 3.631668 3.674414 2.603280 1.544547 3.967212 0.000000 3.639615 3.672953 2.603112 3.967159 1.544624 5.200031 0.000000 5.142902 4.881606 3.975891 2.571650 5.135527 1.545688 6.511778 0.000000 5.150644 4.878204 3.975818 5.135564 2.571791 6.511994 1.545740 7.695230 0.000000 1.405237 1.252374 1.521031 2.512840 2.512951 3.078163 3.080250 4.506897 4.508075 0.000000 5.830789 5.870200 5.177261 3.952356 6.492788 2.574530 7.769263 1.543740 9.050007 5.487138 0.000000 5.840559 5.868028 5.177155 6.492751 3.952498 7.769354 2.574579 9.049805 1.543760 5.489310 10.333367 0.000000 2.402890 3.317992 1.105971 2.188038 2.188253 2.813920 2.812935 4.243678 4.243584 2.135135 5.272367 5.271563 0.000000 4.389215 4.080847 2.167998 1.108656 2.732064 2.178953 4.167266 2.785249 5.141764 3.457618 4.230958 6.555749 2.538796 0.000000 3.971559 2.828457 2.179043 1.108030 2.803112 2.183611 4.266339 2.826002 5.278214 2.736526 4.257999 6.695058 3.092527 1.782111 0.000000 3.972594 2.823452 2.178794 2.804638 1.108009 4.266503 2.183571 5.279446 2.825691 2.734857 6.695454 4.257914 3.092540 3.075725 2.583505 0.000000 4.392684 4.078152 2.168052 2.730836 1.108660 4.167560 2.178919 5.140975 2.785631 3.457700 6.555916 4.231109 2.540443 2.426831 3.071089 1.782222 0.000000 3.603738 4.280179 2.817128 2.183463 4.239023 1.109718 5.287490 2.181150 6.657027 3.414786 2.804389 7.808759 2.573623 2.549766 3.099478 4.784248 4.357260 0.000000 3.166070 3.163214 2.867962 2.185367 4.315142 1.109376 5.410588 2.175426 6.799104 2.749918 2.794428 7.970936 3.170116 3.097796 2.525410 4.505587 4.762476 1.776031 0.000000 3.173704 3.162393 2.867454 4.315825 2.185477 5.410217 1.109375 6.799384 2.175366 2.752016 7.970569 2.794514 3.167630 4.762927 4.507758 2.525646 3.097820 5.555187 5.392613 0.000000 3.614737 4.281055 2.817454 4.238240 2.183475 5.287808 1.109722 6.656140 2.181069 3.418806 7.808766 2.804201 2.573083 4.354493 4.783529 3.099430 2.549239 5.139924 5.557373 1.776238 0.000000 5.496052 4.750704 4.266622 2.793137 5.261663 2.177518 6.709172 1.108966 7.798746 4.656467 2.181432 9.207816 4.780956 3.094029 2.592151 5.170093 5.324920 3.093719 2.528709 6.940343 7.026537 0.000000 5.765535 5.563499 4.240759 2.798299 5.208860 2.179306 6.620180 1.109427 7.685554 5.084427 2.181803 9.078347 4.416049 2.552646 3.159793 5.423651 4.975444 2.534884 3.090988 7.076865 6.711015 1.775149 0.000000 5.773283 5.559914 4.240873 5.208194 2.798258 6.620638 2.179298 7.685041 1.109426 5.085552 9.078736 2.181787 4.417126 4.975481 5.420372 3.159094 2.552861 6.713440 7.076825 3.090913 2.534746 7.831777 7.515432 0.000000 5.501400 4.745394 4.266347 5.262433 2.793385 6.709280 2.177528 7.799486 1.108947 4.656135 9.208097 2.181484 4.780677 5.327856 5.169517 2.591940 3.094868 7.027276 6.938756 2.528479 3.093638 7.744594 7.834133 1.775194 0.000000 5.855837 6.304500 5.328708 4.278460 6.701211 2.840576 7.869410 2.198295 9.194806 5.723645 1.106409 10.404514 5.190564 4.465116 4.823393 7.073162 6.714550 2.617558 3.155700 8.111827 7.751630 3.108124 2.549554 9.184776 9.480746 0.000000 6.905067 6.780198 6.112433 4.769448 7.333615 3.537921 8.681034 2.203519 9.892271 6.480647 1.105443 11.229606 6.256255 4.911505 4.950741 7.465839 7.311019 3.819995 3.811382 8.927440 8.758123 2.530196 2.528181 9.859911 10.000281 1.787305 0.000000 5.594525 5.599261 5.352289 4.276503 6.744470 2.842034 7.947560 2.197524 9.292187 5.348775 1.106296 10.520929 5.509706 4.797457 4.470463 6.880785 6.980108 3.168665 2.608574 7.995580 8.031131 2.545522 3.107894 9.448357 9.407993 1.785650 1.786806 0.000000 6.914384 6.777043 6.112379 7.333649 4.769632 8.681256 3.537997 9.892222 2.203567 6.482310 11.229799 1.105445 6.255906 7.311461 7.464916 4.950548 4.911882 8.758796 8.927438 3.811377 3.819886 9.999665 9.860131 2.528320 2.530221 11.330477 12.085530 11.455014 0.000000 5.867564 6.303939 5.328822 6.700614 4.278531 7.869626 2.840709 9.193991 2.198303 5.727049 10.404472 1.106411 5.189982 6.712642 7.072293 4.823267 4.464871 7.751766 8.113381 3.156069 2.617447 9.479867 9.182797 2.549384 3.108150 10.357645 11.329800 10.626410 1.787287 0.000000 5.603684 5.597455 5.351902 6.744884 4.276672 7.947311 2.841974 9.292314 2.197538 5.350784 10.520638 1.106294 5.507806 6.980439 6.881983 4.470682 4.797640 8.029668 7.995591 2.608547 3.168312 9.408992 9.448319 3.107885 2.545667 10.625294 11.454946 10.593159 1.786792 1.785667 0.000000 0.997017 2.384195 3.292668 4.263652 4.266530 4.286246 4.294028 5.721324 5.728903 1.969345 6.291163 6.301508 3.390744 5.228833 4.558482 4.558804 5.231718 4.354874 3.607041 3.615112 4.365886 5.974625 6.459320 6.466711 5.979496 6.378706 7.353408 5.890121 7.363125 6.391389 5.900280 0.000000 1.6859654 0.3271770 0.2964056 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5733 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.54D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.404300654072 -542.545183393435 -0.140882739363 -542.676638282363 -0.131454888928 -541.592855852266 1.083782430097 -542.676777760519 -1.083921908254 -542.801996689710 -0.125218929191 -542.802933965803 -0.000937276093 -542.803240974272 -0.000307008469 -542.803255840767 -0.000014866495 -542.803264469519 -0.000008628752 -542.803263818307 0.000000651212 -542.803264679971 -0.000000861664 -542.803264690997 -0.000000011026 -542.803264699430 -0.000000008433 -542.803264700168 -0.000000000738 -542.803264700179 -0.000000000011 -542.803264700176 0.000000000003 -542.803264700 17 5.406707535457e+02 -2.724419782708e+03 9.111903268735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15655438e-02 2.13626490e-01 5.51047759e-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 32 8 8 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 1 1 1 1 1 0.000651226 -0.005439343 0.032438587 -0.002013076 -0.018893442 -0.041332744 -0.001564126 0.002940150 0.011583607 0.000993611 -0.005386423 -0.002211898 0.002652282 -0.006325697 -0.001896763 0.001582005 0.007359656 -0.005640510 0.000936139 0.002839763 -0.001064277 0.000155843 -0.003094877 0.003571486 -0.003424102 0.001359834 -0.001786175 0.004811912 0.034786194 0.005293141 -0.006073808 0.001835515 -0.000632596 0.002331232 -0.000763016 0.000666536 0.000554130 -0.001060276 0.006393845 0.001985714 0.006423265 0.002251779 0.000380568 -0.000720494 -0.006872304 -0.001313840 -0.000528761 -0.007147552 -0.002104539 0.006819485 0.001942710 -0.000460600 -0.000448693 0.007975812 0.000349611 -0.007862881 -0.001299349 0.000025813 -0.008085748 -0.001201283 -0.000397093 -0.000689680 0.008374940 0.001792153 0.000494668 -0.007719908 0.001255698 0.008173874 0.000563051 -0.001571241 0.008421685 0.000499457 -0.000689676 0.000773364 -0.008174544 -0.001044767 -0.000369238 0.007341259 -0.007844660 0.001741894 -0.001247151 -0.001009029 -0.007101081 -0.001043129 0.007088895 0.002163595 -0.001307740 0.000967378 -0.000335580 0.007553007 0.001798408 -0.007393405 -0.000738869 -0.000802061 -0.011634308 -0.005132428 0.041332744 0.007987417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.810799725356 -542.810828692621 -0.000028967265 -542.810826192758 0.000002499862 -542.810828985580 -0.000002792822 -542.810829061268 -0.000000075688 -542.810829071122 -0.000000009854 -542.810829071374 -0.000000000252 -542.810829071385 -0.000000000011 -542.810829071 8 5.399677096496e+02 -2.704025184464e+03 9.014343282530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808886 -18.763205 -10.031681 -9.917468 -9.897101 -9.897028 -9.889278 -9.889254 -9.888836 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0.834377 0.834674 0.870523 0.871774 0.926719 0.943188 0.953678 0.987003 0.989228 1.016711 1.018892 1.023671 1.039779 1.042661 1.069619 1.084512 1.085472 1.102645 1.113374 1.126930 1.162882 1.178559 1.194227 1.196620 1.213631 1.227575 1.256920 1.266827 1.323665 1.432038 1.557960 1.652945 1.720888 22.403887 22.517060 22.547782 22.593609 22.614638 22.643602 22.657559 22.673896 22.681152 22.692861 41.465354 41.547088 29.116012 29.117041 15.956988 15.956816 15.957520 15.957563 15.958939 15.958970 15.957744 15.957874 15.957659 15.957673 2.508950 2.857174 1.376901 1.328937 1.385252 1.381259 1.547282 1.574374 1.437799 1.310645 1.233122 1.619165 1.178581 0.982299 1.988869 1.162155 1.307799 1.125668 1.138216 1.282212 1.038515 1.393955 1.425835 1.650006 1.190272 1.366627 1.318537 1.100196 1.202456 1.190724 1.207751 1.026194 1.167580 2.185797 1.584862 2.397090 2.325663 1.530546 1.090552 0.961162 1.000060 1.056615 1.232658 1.114564 1.484751 0.997167 1.499638 0.826089 1.127684 2.011125 1.191026 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85932 0.95692 0.88937 1.25932 1.00907 1.16834 0.51582 0.22454 0.40067 1.13254 0.85915 0.97689 0.84841 1.02035 1.27308 1.08257 0.37930 0.41859 0.24845 1.17430 0.81404 0.72587 0.59221 0.87816 0.83004 0.92635 0.01902 0.00924 0.13743 1.17431 0.81417 0.72275 0.65133 0.84753 0.89251 0.91258 0.04943 0.18770 0.17850 1.17431 0.81417 0.72272 0.65137 0.84705 0.89314 0.91253 0.04947 0.18780 0.17831 1.17430 0.81422 0.72352 0.62188 0.85700 0.89722 0.90173 0.03523 0.16022 0.16786 1.17430 0.81422 0.72353 0.62186 0.85699 0.89735 0.90152 0.03492 0.16097 0.16760 1.17431 0.81428 0.72391 0.61100 0.85283 0.89328 0.90417 0.04321 0.16241 0.17665 1.17431 0.81428 0.72392 0.61100 0.85269 0.89353 0.90405 0.04338 0.16240 0.17646 1.17473 0.81382 0.81075 0.28453 0.69574 0.90093 0.80996 0.19926 0.10761 0.06913 1.17426 0.81436 0.72478 0.68569 0.88112 0.90970 0.90896 0.16435 0.21802 0.21748 1.17426 0.81436 0.72478 0.68569 0.88160 0.90931 0.90887 0.16520 0.21734 0.21730 0.51245 0.25228 0.51331 0.28678 0.51107 0.26781 0.51105 0.26773 0.51331 0.28688 0.51316 0.29564 0.51441 0.27973 0.51440 0.27974 0.51317 0.29576 0.51394 0.28567 0.51409 0.29268 0.51409 0.29271 0.51394 0.28562 0.51095 0.27884 0.51136 0.27211 0.51079 0.27698 0.51135 0.27211 0.51095 0.27887 0.51079 0.27698 0.47405 0.15655 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 32 O O 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 H H H H H -0.415783 -0.239316 -0.106675 -0.430797 -0.430862 -0.353187 -0.353272 -0.356051 -0.356016 0.133529 -0.698730 -0.698722 0.235269 0.199910 0.221121 0.221225 0.199808 0.191200 0.205860 0.205864 0.191068 0.200395 0.193224 0.193192 0.200440 0.210203 0.216531 0.212225 0.216531 0.210180 0.212231 0.369402 0.00000 1.06487335e-04 3.11337586e-01 5.00999366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.7913 1.2734 1.4993 -74.7712 -71.3240 -81.3550 0.0467 0.0081 -2.7038 1.0456 4.4927 -5.5383 0.0467 0.0081 -2.7038 -2.5199 -39.4892 -2.2833 -1.1001 -1.7081 -7.0904 -0.8571 8.1144 8.4979 0.0549 -4405.7582 -522.0988 -266.2479 12.4359 -0.5738 12.6345 -21.9385 -0.3525 4.5069 -827.6233 -769.0405 -176.5367 6.3370 -0.2288 3.9761 0 -542.8108291 7.851E-9 3.733E-5 0.7773427,3.3402456,-4.1175883,0.03475,0.0060591,-2.0102165 C01 [X(C10H20O2)] 0.0001065 0.3113376 0.5009994 @ 0.000004019 -0.000060003 0.000085874 -0.000011220 0.000054037 0.000119037 -0.000033116 0.000020764 0.000021725 0.000071832 -0.000022783 -0.000009452 -0.000024847 -0.000019538 0.000013359 -0.000025490 -0.000016411 0.000017906 0.000020633 0.000012625 -0.000003503 0.000015555 0.000011429 -0.000011214 -0.000015055 -0.000004569 0.000008556 0.000021893 -0.000019946 -0.000288010 -0.000011889 -0.000012339 0.000011391 -0.000001536 -0.000011333 0.000003224 0.000002413 0.000012729 0.000016739 0.000000746 0.000023431 0.000012869 -0.000017030 0.000002960 -0.000009634 0.000011089 0.000015358 -0.000017517 -0.000000710 0.000023510 -0.000000854 0.000003051 0.000011772 0.000014680 -0.000006235 -0.000006627 -0.000019763 -0.000000321 -0.000017043 -0.000005375 -0.000001325 -0.000007260 0.000021658 0.000001835 0.000000776 -0.000013326 -0.000003020 0.000011706 0.000018372 -0.000002699 0.000022401 0.000007699 0.000001479 0.000003421 -0.000021224 -0.000002934 -0.000004791 0.000018068 -0.000025914 0.000011793 -0.000002163 -0.000006522 -0.000016555 -0.000011125 0.000021208 0.000015152 -0.000004973 0.000003615 -0.000005668 0.000018841 0.000009288 -0.000013940 -0.000005171 0.000001206 -0.000015058 0.000013304 152.1058 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000018379 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1291.inp" -scrdir="/scratch/" chk=000018379-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018379 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000268 0.000038 0.034101 0.013497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.8122982177 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318508 0.000000 2.431101 2.477703 0.000000 3.506581 3.080473 1.555908 0.000000 3.509993 3.077824 1.555721 2.567836 0.000000 3.631668 3.674415 2.603280 1.544547 3.967212 0.000000 3.639615 3.672953 2.603112 3.967159 1.544623 5.200031 0.000000 5.142902 4.881606 3.975890 2.571649 5.135527 1.545688 6.511778 0.000000 5.150644 4.878203 3.975818 5.135564 2.571791 6.511994 1.545740 7.695230 0.000000 1.405238 1.252374 1.521031 2.512840 2.512951 3.078163 3.080250 4.506896 4.508075 0.000000 5.830790 5.870200 5.177261 3.952355 6.492788 2.574529 7.769263 1.543741 9.050007 5.487138 0.000000 5.840559 5.868027 5.177155 6.492751 3.952498 7.769354 2.574579 9.049804 1.543759 5.489311 10.333367 0.000000 2.402891 3.317993 1.105971 2.188039 2.188253 2.813921 2.812935 4.243678 4.243584 2.135135 5.272367 5.271563 0.000000 4.389216 4.080848 2.167997 1.108657 2.732064 2.178953 4.167266 2.785249 5.141764 3.457618 4.230958 6.555748 2.538796 0.000000 3.971559 2.828457 2.179042 1.108030 2.803112 2.183611 4.266339 2.826001 5.278214 2.736526 4.257998 6.695058 3.092527 1.782112 0.000000 3.972593 2.823451 2.178794 2.804638 1.108009 4.266503 2.183570 5.279445 2.825691 2.734857 6.695454 4.257914 3.092539 3.075725 2.583505 0.000000 4.392685 4.078152 2.168053 2.730837 1.108660 4.167561 2.178918 5.140975 2.785631 3.457700 6.555917 4.231109 2.540444 2.426832 3.071090 1.782223 0.000000 3.603738 4.280179 2.817128 2.183464 4.239023 1.109719 5.287490 2.181150 6.657027 3.414786 2.804389 7.808758 2.573624 2.549766 3.099478 4.784247 4.357261 0.000000 3.166071 3.163214 2.867961 2.185367 4.315142 1.109377 5.410589 2.175426 6.799104 2.749918 2.794428 7.970936 3.170116 3.097796 2.525410 4.505587 4.762477 1.776031 0.000000 3.173704 3.162393 2.867455 4.315825 2.185477 5.410218 1.109375 6.799383 2.175365 2.752016 7.970569 2.794514 3.167630 4.762928 4.507758 2.525645 3.097820 5.555188 5.392613 0.000000 3.614737 4.281055 2.817455 4.238241 2.183476 5.287808 1.109722 6.656140 2.181069 3.418807 7.808766 2.804201 2.573083 4.354493 4.783530 3.099431 2.549239 5.139924 5.557373 1.776237 0.000000 5.496052 4.750704 4.266621 2.793136 5.261662 2.177517 6.709172 1.108966 7.798745 4.656466 2.181431 9.207815 4.780955 3.094029 2.592150 5.170092 5.324920 3.093719 2.528708 6.940343 7.026537 0.000000 5.765536 5.563500 4.240759 2.798299 5.208860 2.179306 6.620180 1.109427 7.685554 5.084427 2.181804 9.078347 4.416050 2.552646 3.159793 5.423651 4.975444 2.534884 3.090988 7.076865 6.711016 1.775149 0.000000 5.773283 5.559914 4.240873 5.208194 2.798257 6.620638 2.179298 7.685041 1.109426 5.085552 9.078736 2.181787 4.417125 4.975481 5.420372 3.159094 2.552860 6.713440 7.076825 3.090912 2.534746 7.831776 7.515432 0.000000 5.501400 4.745394 4.266348 5.262434 2.793386 6.709281 2.177529 7.799486 1.108947 4.656136 9.208098 2.181484 4.780678 5.327856 5.169518 2.591940 3.094868 7.027276 6.938757 2.528479 3.093639 7.744594 7.834133 1.775195 0.000000 5.855838 6.304500 5.328707 4.278459 6.701211 2.840576 7.869410 2.198295 9.194806 5.723644 1.106409 10.404513 5.190564 4.465115 4.823393 7.073161 6.714550 2.617558 3.155700 8.111827 7.751630 3.108123 2.549553 9.184775 9.480746 0.000000 6.905068 6.780198 6.112432 4.769447 7.333615 3.537921 8.681033 2.203519 9.892271 6.480647 1.105443 11.229606 6.256255 4.911505 4.950741 7.465839 7.311019 3.819995 3.811382 8.927440 8.758123 2.530196 2.528180 9.859911 10.000282 1.787305 0.000000 5.594525 5.599262 5.352288 4.276502 6.744470 2.842034 7.947560 2.197524 9.292187 5.348775 1.106295 10.520929 5.509706 4.797457 4.470462 6.880785 6.980108 3.168665 2.608574 7.995580 8.031131 2.545521 3.107894 9.448356 9.407993 1.785649 1.786805 0.000000 6.914384 6.777043 6.112380 7.333649 4.769632 8.681257 3.537997 9.892221 2.203568 6.482310 11.229799 1.105445 6.255905 7.311461 7.464917 4.950549 4.911881 8.758796 8.927438 3.811376 3.819885 9.999665 9.860131 2.528320 2.530221 11.330476 12.085530 11.455014 0.000000 5.867564 6.303938 5.328822 6.700614 4.278531 7.869626 2.840708 9.193990 2.198303 5.727049 10.404472 1.106411 5.189982 6.712641 7.072293 4.823267 4.464870 7.751765 8.113381 3.156068 2.617447 9.479866 9.182797 2.549383 3.108149 10.357644 11.329799 10.626409 1.787287 0.000000 5.603684 5.597454 5.351903 6.744884 4.276672 7.947312 2.841974 9.292313 2.197538 5.350784 10.520638 1.106294 5.507805 6.980439 6.881983 4.470682 4.797640 8.029668 7.995591 2.608546 3.168312 9.408992 9.448319 3.107885 2.545667 10.625294 11.454946 10.593159 1.786792 1.785667 0.000000 0.997017 2.384196 3.292668 4.263652 4.266530 4.286246 4.294028 5.721324 5.728902 1.969346 6.291163 6.301508 3.390744 5.228833 4.558482 4.558804 5.231719 4.354874 3.607041 3.615113 4.365885 5.974624 6.459321 6.466710 5.979496 6.378707 7.353408 5.890122 7.363126 6.391388 5.900280 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,6,7,4,5,3,10,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6859652 0.3271770 0.2964056 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= 6328 NPrTT= 31188 LenC2= 5733 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.54D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.432068222625 -542.563585478395 -0.131517255770 -542.666868033465 -0.103282555070 -541.734642092181 0.932225941284 -542.713747517024 -0.979105424844 -542.807286386843 -0.093538869819 -542.810119656726 -0.002833269883 -542.810758330184 -0.000638673458 -542.810786009785 -0.000027679601 -542.810842445607 -0.000056435822 -542.810841331489 0.000001114118 -542.810842664160 -0.000001332671 -542.810842682947 -0.000000018787 -542.810842692101 -0.000000009154 -542.810842693462 -0.000000001361 -542.810842693476 -0.000000000014 -542.810842693485 -0.000000000009 -542.810842693 17 5.399676513935e+02 -2.704025111122e+03 9.014343188177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049512. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.17D+02 4.88D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 6.88D+01 3.03D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.42D-01 5.12D-02. 95 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 4.14D-05 7.15D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.71D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 6.42D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.621 -0.010 108.877 0.031 -1.883 99.796 160.934 -0.016 177.329 0.119 0.816 194.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1268.300S 2017-04-25T11:57:30.000+02:00 -18.80888 -18.76321 -10.03168 -9.91747 -9.89710 -9.89703 -9.88928 -9.88925 -9.88884 -9.88882 -9.87930 -9.87929 -1.01283 -0.93194 -0.74924 -0.71556 -0.69485 -0.64935 -0.62197 -0.58175 -0.55646 -0.51939 -0.51033 -0.50626 -0.45839 -0.41923 -0.41150 -0.40441 -0.40071 -0.38658 -0.36965 -0.36330 -0.35746 -0.35045 -0.34700 -0.32911 -0.32430 -0.30692 -0.30242 -0.30081 -0.29389 -0.28586 -0.28274 -0.27793 -0.27558 -0.27321 -0.26231 -0.22928 -0.04908 0.03859 0.08367 0.08875 0.09032 0.10055 0.10853 0.11786 0.12120 0.12933 0.14298 0.14316 0.15283 0.16136 0.16423 0.16428 0.17061 0.17800 0.17823 0.17992 0.18832 0.18859 0.19971 0.20510 0.21414 0.21672 0.22362 0.23390 0.23590 0.24171 0.25249 0.26536 0.27651 0.27811 0.29477 0.29630 0.29867 0.30581 0.31334 0.32148 0.33831 0.34827 0.36534 0.36877 0.38409 0.39237 0.41087 0.41603 0.41859 0.43548 0.45168 0.48069 0.48524 0.49801 0.50044 0.50666 0.52074 0.52610 0.55104 0.55997 0.59735 0.63692 0.68630 0.71816 0.75155 0.76256 0.82001 0.83438 0.83467 0.87052 0.87177 0.92672 0.94319 0.95368 0.98700 0.98923 1.01671 1.01889 1.02367 1.03978 1.04266 1.06962 1.08451 1.08547 1.10265 1.11337 1.12693 1.16288 1.17856 1.19423 1.19662 1.21363 1.22757 1.25692 1.26683 1.32366 1.43203 1.55796 1.65294 1.72089 22.40389 22.51706 22.54778 22.59361 22.61464 22.64360 22.65756 22.67390 22.68115 22.69286 41.46535 41.54709 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 32 O O 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 H H H H H -0.415781 -0.239298 -0.106738 -0.430751 -0.430799 -0.353201 -0.353293 -0.356068 -0.356025 0.133496 -0.698731 -0.698732 0.235280 0.199904 0.221119 0.221220 0.199797 0.191205 0.205868 0.205871 0.191073 0.200400 0.193230 0.193195 0.200444 0.210206 0.216531 0.212227 0.216533 0.210185 0.212235 0.369398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.046383 -0.239298 0.128542 -0.009728 -0.009782 0.043872 0.043651 0.037562 0.037615 0.133496 -0.059767 -0.059780 0.00000 -1.83322689e-03 -2.89957460e-01 -5.13643741e-01 1.35621382e+02 -1.00041359e-02 1.08876565e+02 3.06165057e-02 -1.88347142e+00 9.97964063e+01 -0.0005 -0.0005 0.0008 6.6514 7.7364 9.2989 32.0342 41.3899 53.2427 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 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|A|A|A 32.0213 40.9638 53.1331 58.5043 65.7849 74.5439 114.2184 131.5029 155.8443 201.4274 225.0771 230.0523 233.3701 254.6770 265.1880 387.6165 415.6417 436.8751 512.0531 586.1690 635.8468 717.5908 724.6738 736.3004 746.4818 788.5748 828.5521 891.3585 891.7905 912.9998 954.2754 988.7513 1007.0946 1039.0432 1044.2534 1056.4730 1067.3543 1084.4419 1091.8823 1113.3132 1125.2117 1142.1413 1205.4279 1212.0431 1236.2533 1242.2851 1264.9194 1276.7483 1285.4359 1291.3243 1296.1937 1300.1655 1331.0406 1333.7156 1354.5076 1360.2514 1376.2715 1391.0635 1391.4613 1454.5171 1461.6428 1465.0384 1466.3114 1475.4974 1476.8025 1477.4712 1477.5436 1486.6149 1486.8795 1656.6302 2958.6124 2958.9303 2967.2179 2967.4965 2973.2813 2973.4442 2975.7293 2979.0464 2998.0451 2998.2525 3015.2599 3020.7886 3026.5767 3043.6422 3053.4199 3069.8950 3070.1635 3072.5849 3072.6887 3493.3596 6.6374 3.3184 1.6778 2.3576 2.2017 3.4487 2.8695 2.2227 2.4069 2.1734 1.2966 2.7479 1.2073 3.0069 3.5872 2.8209 3.5072 3.4273 3.2006 3.2221 1.2566 1.5133 1.2599 1.6412 1.6639 1.3695 1.4087 1.7323 1.9497 1.2947 1.2836 4.2596 3.3943 3.0771 1.5146 2.3014 2.4076 2.3417 1.9169 2.2286 1.9117 2.4070 1.5087 1.4471 1.2394 1.5401 1.2815 1.2214 1.2217 1.0767 1.0890 1.2181 1.4182 1.3799 1.5901 1.5997 1.6438 1.2149 1.2219 1.0767 1.0760 1.0761 1.0798 1.0672 1.0674 1.0432 1.0444 1.0792 1.0812 7.7541 1.0587 1.0589 1.0594 1.0595 1.0362 1.0362 1.0595 1.0592 1.0982 1.0981 1.0911 1.1024 1.0987 1.1047 1.1008 1.1007 1.1007 1.0993 1.0993 1.0636 0.0040 0.0033 0.0028 0.0048 0.0056 0.0113 0.0221 0.0226 0.0344 0.0520 0.0387 0.0857 0.0387 0.1149 0.1486 0.2497 0.3570 0.3854 0.4944 0.6523 0.2993 0.4591 0.3898 0.5242 0.5463 0.5018 0.5698 0.8109 0.9136 0.6358 0.6887 2.4535 2.0283 1.9573 0.9731 1.5134 1.6160 1.6226 1.3465 1.6275 1.4261 1.8500 1.2917 1.2525 1.1160 1.4004 1.2081 1.1731 1.1893 1.0578 1.0780 1.2132 1.4803 1.4462 1.7189 1.7440 1.8344 1.3851 1.3939 1.3421 1.3544 1.3608 1.3679 1.3689 1.3716 1.3417 1.3433 1.4053 1.4083 12.5382 5.4598 5.4621 5.4956 5.4971 5.3970 5.3978 5.5278 5.5383 5.8157 5.8161 5.8446 5.9271 5.9295 6.0293 6.0467 6.1117 6.1126 6.1148 6.1150 7.6476 2.4062 0.0167 0.2099 0.0506 0.0763 0.0971 0.0668 0.0405 0.0783 0.0002 0.2773 0.1204 0.0003 1.6614 1.3920 0.1694 10.3503 2.6196 16.2387 5.7659 126.4915 24.3023 23.1960 15.0380 1.9411 2.4205 0.6837 4.4226 2.7951 0.6973 5.6637 0.8908 68.6610 98.4767 0.0375 90.4902 4.0623 1.7001 16.8015 2.7731 1.5552 21.9993 0.4105 3.6379 3.7103 1.4262 0.8616 0.0015 5.0575 0.2087 1.7451 0.2136 0.1998 1.8728 3.0629 2.1707 22.9776 12.9634 6.2335 0.0382 3.5135 0.1617 2.7357 3.7875 9.8142 4.1553 18.6827 2.4983 32.4878 169.2729 0.8533 2.5442 1.2785 66.4556 60.0992 16.9045 0.4788 119.9741 0.1285 0.6792 9.4700 0.0117 27.1381 0.2034 74.7939 2.5466 181.4117 38.0627 68.1422 16.3551 8 8 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 1 1 1 1 1 0.48 0.00 0.00 -0.34 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.02 -0.05 -0.02 -0.02 0.05 0.02 -0.02 0.01 0.08 -0.02 -0.01 -0.08 -0.01 0.00 0.00 -0.02 -0.05 0.03 -0.02 0.05 -0.04 -0.03 0.00 0.00 0.00 -0.02 0.08 -0.03 0.06 0.02 -0.03 -0.06 -0.02 0.00 0.02 -0.08 -0.04 -0.16 -0.02 -0.01 -0.02 -0.11 -0.01 0.02 0.11 -0.04 0.16 0.02 0.00 0.13 0.08 -0.03 -0.03 0.20 -0.03 0.03 -0.20 0.00 -0.13 -0.08 -0.04 -0.17 0.04 -0.02 0.00 0.11 -0.01 -0.01 -0.08 -0.02 0.00 -0.12 -0.04 0.18 -0.04 -0.01 0.01 0.08 0.52 0.00 0.00 0.00 0.04 0.04 0.00 0.10 0.06 0.00 0.06 0.10 0.00 0.07 0.11 0.00 0.07 0.11 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.04 -0.04 -0.01 -0.04 -0.05 0.00 0.07 0.07 0.02 -0.15 -0.20 -0.02 -0.15 -0.20 0.00 0.03 0.10 0.03 0.05 0.18 -0.04 0.14 0.11 0.04 0.14 0.11 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