Gaussian 09 GINC-KIMIK2154 CBGUSER 000112972 EM64L-G09RevD.01 8-Aug-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 216.1033999999999 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19130.inp" -scrdir="/scratch/" chk=000112972.chk nprocshared=12 mem=21GB #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 000112972 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 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 R32 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 9 11 10 12 7 33 8 34 11 12 8 11 17 12 18 13 14 19 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4308 1.3652 1.4309 1.3652 1.4224 0.9727 1.4224 0.9725 1.2244 1.2242 1.5306 1.52 1.095 1.52 1.0959 1.5212 1.5211 1.0972 1.5211 1.5211 1.0972 1.0941 1.0953 1.0955 1.095 1.0937 1.0958 1.0941 1.0953 1.0956 1.095 1.0938 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 8 3 3 3 8 8 11 4 4 4 7 7 12 1 1 1 13 13 14 2 2 2 15 15 16 1 1 5 2 2 6 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 33 34 8 11 17 11 17 17 7 12 18 12 18 18 13 14 19 14 19 19 15 16 20 16 20 20 5 7 7 6 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.5466 115.5492 107.8808 107.5465 108.4494 107.7669 106.8553 113.8205 111.4678 108.1928 108.4412 107.7629 107.2125 113.82 110.9186 108.4369 109.2179 109.2272 108.7366 111.8737 107.942 109.7848 109.217 109.221 108.7384 111.8786 107.946 109.7814 125.7574 109.7083 124.5247 125.7526 109.7005 124.5371 111.4337 110.3425 110.8605 108.6568 108.7464 106.6526 110.7787 112.6256 110.8765 107.195 108.2576 106.8959 111.4375 110.3456 110.8645 108.6473 108.7435 106.6538 110.7716 112.6242 110.8729 107.1986 108.2629 106.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 33 33 33 34 34 34 3 3 3 11 11 11 17 17 17 3 3 8 8 17 17 4 4 7 7 18 18 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 2 2 2 16 16 16 20 20 20 2 2 2 15 15 15 20 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 11 11 10 10 10 12 12 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 14 19 5 7 15 16 20 6 8 8 11 17 7 12 18 4 12 18 4 12 18 4 12 18 1 5 1 5 1 5 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 178.6726 -58.6824 61.1092 -29.9974 151.0891 178.6719 -58.6815 61.1033 -29.9988 151.0989 -55.2401 68.4001 -175.5184 171.44 -64.9279 51.6174 62.1035 -57.8135 179.5813 -57.8247 -177.7418 59.653 179.468 59.5509 -63.0543 174.8354 -4.0945 -64.8517 116.2184 59.6338 -119.2961 174.8297 -4.0889 -64.8708 116.2106 59.0866 -119.832 -178.8371 -58.0349 59.8926 60.1153 -179.0825 -61.155 -60.7744 60.0278 177.9553 -174.3473 65.6065 -54.1258 -53.305 -173.3513 66.9164 66.5094 -53.5368 -173.2691 -178.8356 -58.041 59.8924 60.122 -179.0833 -61.1499 -60.7691 60.0256 177.9589 -174.3715 65.5836 -54.1504 -53.3314 -173.3763 66.8896 66.4888 -53.5561 -173.2901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7900 LenP2D= 25585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.30D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00307 0.00395 0.00466 0.00487 0.00489 0.00528 0.00873 0.00943 0.01235 0.01313 0.02123 0.02213 0.03851 0.03921 0.03996 0.04250 0.05124 0.05144 0.05409 0.05485 0.05602 0.05620 0.05640 0.05646 0.05697 0.05773 0.05775 0.05780 0.05816 0.06120 0.06944 0.07799 0.08018 0.08257 0.14335 0.15557 0.15953 0.15994 0.16000 0.16001 0.16002 0.16004 0.16007 0.16016 0.16037 0.16085 0.16118 0.16203 0.16859 0.17206 0.17625 0.17880 0.18947 0.19285 0.19839 0.20291 0.23178 0.24288 0.24890 0.25120 0.25680 0.26289 0.28744 0.30249 0.30293 0.30511 0.30861 0.31381 0.32369 0.33990 0.33999 0.34132 0.34158 0.34177 0.34179 0.34185 0.34197 0.34211 0.34245 0.34298 0.34311 0.34344 0.34351 0.34423 0.34511 0.38250 0.39785 0.40572 0.42184 0.48783 0.51734 0.52804 0.53097 0.88850 0.92539 RFO step: Lambda=-2.54384419D-07. 1 2 3 0.00271601 0.00000268 0.00000000 0.00000139 0.00000025 0.00000025 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 R32 R33 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 2.87381 2.59545 2.87344 2.59582 2.74138 1.88513 2.74187 1.88528 2.37371 2.37368 2.95275 2.89831 2.08708 2.89763 2.08714 2.88812 2.89814 2.08992 2.88814 2.89821 2.08992 2.08811 2.08489 2.08632 2.08904 2.08313 2.08606 2.08805 2.08495 2.08628 2.08899 2.08310 2.08614 2.04449 2.04456 1.87135 1.87210 1.93826 1.91323 1.89692 1.90501 1.89039 1.91993 1.93704 1.91288 1.89769 1.90726 1.88963 1.91920 1.83471 1.88810 1.85714 2.00036 1.94826 1.92638 1.83466 1.88843 1.85712 1.99935 1.94855 1.92689 2.19388 1.95443 2.13481 2.19400 1.95416 2.13498 1.91407 1.93818 1.93270 1.89217 1.89088 1.89471 1.91339 1.93626 1.93181 1.89129 1.89386 1.89624 1.91417 1.93826 1.93258 1.89200 1.89084 1.89487 1.91335 1.93715 1.93108 1.89094 1.89397 1.89636 2.73596 -1.40263 0.66731 -0.09321 3.03657 2.74099 -1.39865 0.67204 -0.08967 3.04130 -1.82990 0.27652 2.37547 -1.84221 0.26602 2.36434 1.22799 -0.88355 -2.97371 -0.88328 -2.99482 1.19821 -2.97346 1.19818 -0.89198 3.03168 -0.12127 -1.12505 2.00520 0.94679 -2.20615 3.02946 -0.12233 -1.12754 2.00385 0.94431 -2.20749 -3.11926 -1.02834 1.07806 1.09329 -3.09897 -0.99257 -1.11296 0.97796 3.08436 3.13421 1.04604 -1.06041 -1.10867 3.08634 0.97990 1.10884 -0.97933 -3.08578 -3.11579 -1.02498 1.08158 1.09695 -3.09542 -0.98885 -1.10941 0.98141 3.08797 3.13755 1.04929 -1.05741 -1.10578 3.08914 0.98244 1.11174 -0.97653 -3.08323 -0.00009 0.00004 -0.00006 -0.00014 0.00010 -0.00001 0.00005 -0.00002 -0.00009 0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00007 0.00010 -0.00005 -0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00007 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00006 -0.00018 0.00004 0.00001 -0.00005 0.00016 0.00003 0.00014 0.00008 -0.00003 -0.00002 0.00009 -0.00009 -0.00006 0.00004 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00008 0.00005 0.00007 -0.00036 0.00010 -0.00004 -0.00015 -0.00003 0.00004 0.00009 0.00016 0.00005 -0.00007 -0.00020 -0.00002 0.00009 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00006 0.00024 -0.00015 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00004 0.00013 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00008 0.00000 0.00000 0.00003 0.00000 0.00006 0.00000 -0.00007 0.00000 0.00000 0.00001 0.00007 -0.00015 -0.00017 -0.00013 0.00032 -0.00001 -0.00063 -0.00057 -0.00051 0.00049 -0.00005 -0.00037 -0.00037 -0.00038 0.00227 0.00216 0.00225 0.00027 0.00024 0.00027 0.00027 0.00024 0.00027 0.00017 0.00014 0.00016 -0.00100 -0.00132 -0.00092 -0.00123 -0.00084 -0.00116 -0.00078 -0.00130 -0.00068 -0.00120 -0.00077 -0.00129 -0.00017 -0.00020 -0.00015 -0.00017 -0.00019 -0.00015 -0.00016 -0.00019 -0.00014 -0.00019 -0.00015 -0.00020 -0.00020 -0.00016 -0.00020 -0.00023 -0.00019 -0.00023 -0.00002 -0.00004 0.00003 -0.00026 -0.00028 -0.00021 -0.00023 -0.00025 -0.00018 -0.00021 -0.00016 -0.00020 -0.00014 -0.00009 -0.00012 -0.00018 -0.00013 -0.00017 -0.00017 -0.00006 -0.00029 -0.00027 0.00035 0.00003 0.00027 -0.00005 -0.00003 0.00002 -0.00028 -0.00008 0.00006 0.00004 -0.00002 0.00018 -0.00003 0.00002 0.00010 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00027 0.00021 0.00004 -0.00005 0.00026 -0.00038 -0.00001 0.00010 0.00007 -0.00005 0.00028 -0.00012 -0.00032 -0.00014 -0.00006 0.00036 0.00000 0.00021 -0.00001 -0.00008 -0.00002 -0.00008 0.00012 -0.00018 0.00017 0.00004 -0.00005 -0.00008 0.00013 -0.00001 -0.00012 0.00016 0.00023 -0.00039 0.00006 0.00006 -0.00005 -0.00002 -0.00004 -0.00002 -0.00010 -0.00003 -0.00008 0.00012 0.00005 0.00005 0.00012 -0.00003 -0.00006 -0.00004 -0.00001 0.00001 -0.00014 0.00005 -0.00003 0.00018 -0.00003 -0.00003 -0.00037 -0.00036 -0.00035 0.00033 0.00017 0.00068 0.00070 0.00060 -0.00059 -0.00057 -0.00290 -0.00285 -0.00314 0.00066 0.00059 0.00077 0.00218 0.00225 0.00192 0.00242 0.00248 0.00215 0.00237 0.00244 0.00211 0.00048 0.00032 0.00063 0.00047 0.00075 0.00059 -0.00043 -0.00040 -0.00025 -0.00022 -0.00018 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-0.00006 -0.00002 -0.00001 0.00006 -0.00014 -0.00003 -0.00003 0.00018 -0.00001 0.00004 -0.00052 -0.00053 -0.00048 0.00066 0.00016 0.00005 0.00013 0.00009 -0.00010 -0.00061 -0.00327 -0.00323 -0.00352 0.00294 0.00275 0.00302 0.00245 0.00249 0.00218 0.00269 0.00273 0.00242 0.00254 0.00258 0.00227 -0.00052 -0.00100 -0.00029 -0.00077 -0.00010 -0.00057 -0.00120 -0.00170 -0.00092 -0.00142 -0.00095 -0.00145 -0.00036 -0.00032 -0.00029 -0.00056 -0.00053 -0.00050 -0.00037 -0.00033 -0.00030 -0.00017 -0.00019 -0.00022 -0.00009 -0.00011 -0.00014 -0.00027 -0.00030 -0.00033 -0.00015 -0.00016 -0.00013 -0.00027 -0.00028 -0.00025 -0.00012 -0.00013 -0.00010 0.00079 0.00067 0.00066 0.00091 0.00079 0.00078 0.00076 0.00064 0.00063 2.87360 2.59535 2.87321 2.59537 2.74177 1.88517 2.74209 1.88539 2.37371 2.37385 2.95255 2.89820 2.08712 2.89776 2.08704 2.88823 2.89815 2.08994 2.88819 2.89825 2.08994 2.08815 2.08487 2.08631 2.08904 2.08309 2.08604 2.08808 2.08492 2.08627 2.08901 2.08307 2.08612 2.04467 2.04483 1.87146 1.87169 1.93862 1.91282 1.89677 1.90507 1.89049 1.91997 1.93748 1.91280 1.89730 1.90693 1.88955 1.91965 1.83471 1.88832 1.85714 2.00025 1.94822 1.92633 1.83472 1.88849 1.85714 1.99936 1.94848 1.92681 2.19400 1.95443 2.13469 2.19405 1.95435 2.13472 1.91409 1.93821 1.93263 1.89217 1.89085 1.89476 1.91327 1.93620 1.93177 1.89140 1.89390 1.89632 1.91421 1.93823 1.93252 1.89198 1.89084 1.89493 1.91321 1.93712 1.93105 1.89112 1.89395 1.89640 2.73544 -1.40317 0.66683 -0.09256 3.03673 2.74105 -1.39852 0.67213 -0.08977 3.04069 -1.83317 0.27329 2.37195 -1.83927 0.26877 2.36735 1.23044 -0.88107 -2.97153 -0.88059 -2.99209 1.20063 -2.97092 1.20076 -0.88971 3.03115 -0.12226 -1.12534 2.00443 0.94670 -2.20672 3.02826 -0.12403 -1.12846 2.00243 0.94336 -2.20894 -3.11961 -1.02866 1.07777 1.09273 -3.09950 -0.99307 -1.11333 0.97762 3.08406 3.13404 1.04585 -1.06063 -1.10876 3.08623 0.97976 1.10857 -0.97963 -3.08611 -3.11594 -1.02514 1.08145 1.09668 -3.09570 -0.98911 -1.10953 0.98127 3.08787 3.13834 1.04996 -1.05675 -1.10487 3.08993 0.98322 1.11250 -0.97588 -3.08259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000026 0.009159 0.002716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.832488e-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 R32 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 9 11 10 12 7 33 8 34 11 12 8 11 17 12 18 13 14 19 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5208 1.3735 1.5206 1.3736 1.4507 0.9976 1.4509 0.9976 1.2561 1.2561 1.5625 1.5337 1.1044 1.5334 1.1045 1.5283 1.5336 1.1059 1.5283 1.5337 1.1059 1.105 1.1033 1.104 1.1055 1.1023 1.1039 1.1049 1.1033 1.104 1.1054 1.1023 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 8 3 3 3 8 8 11 4 4 4 7 7 12 1 1 1 13 13 14 2 2 2 15 15 16 1 1 5 2 2 6 9 9 9 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 33 34 8 11 17 11 17 17 7 12 18 12 18 18 13 14 19 14 19 19 15 16 20 16 20 20 5 7 7 6 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.1404 117.1447 107.2205 107.2636 111.0538 109.6199 108.6858 109.1488 108.3112 110.0041 110.9845 109.5998 108.7298 109.2781 108.2679 109.9619 105.1214 108.1802 106.4062 114.6123 111.6268 110.3734 105.1184 108.1991 106.405 114.5542 111.6436 110.4024 125.7002 111.9808 122.3154 125.7067 111.9651 122.3253 109.6681 111.0495 110.7358 108.4135 108.3393 108.5592 109.6293 110.9395 110.6848 108.3629 108.5101 108.6463 109.6738 111.054 110.7287 108.4034 108.3373 108.5679 109.6266 110.9906 110.6427 108.3427 108.5165 108.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 12 12 12 10 10 33 33 33 34 34 34 3 3 3 11 11 11 17 17 17 3 3 8 8 17 17 4 4 7 7 18 18 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 2 2 2 16 16 16 20 20 20 2 2 2 15 15 15 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 11 11 10 10 10 12 12 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 14 19 5 7 15 16 20 6 8 8 11 17 7 12 18 4 12 18 4 12 18 4 12 18 1 5 1 5 1 5 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 156.759 -80.365 38.2338 -5.3407 173.9826 157.0474 -80.1368 38.5051 -5.138 174.2536 -104.8456 15.8432 136.1044 -105.5507 15.2418 135.4664 70.3584 -50.6239 -170.3813 -50.6081 -171.5904 68.6522 -170.367 68.6507 -51.1066 173.7022 -6.948 -64.4606 114.8892 54.2473 -126.4029 173.5756 -7.0091 -64.6034 114.812 54.1049 -126.4798 -178.7203 -58.9196 61.7684 62.6411 -177.5582 -56.8702 -63.7679 56.0328 176.7208 179.5769 59.9335 -60.7568 -63.5221 176.8345 56.1441 63.5317 -56.1117 -176.8021 -178.5217 -58.7271 61.9702 62.8509 -177.3545 -56.6572 -63.5643 56.2304 176.9276 179.7685 60.1198 -60.5853 -63.3564 176.9949 56.2898 63.698 -55.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 216.1033999999999 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629029 0.000000 3.575462 3.499123 0.000000 3.499004 3.575340 2.801080 0.000000 2.305719 5.398481 2.671743 3.478469 0.000000 5.398474 2.305539 3.478499 2.671829 5.517764 0.000000 2.360861 2.972438 1.422434 2.396544 2.432873 3.499459 0.000000 2.972406 2.360741 2.396662 1.422441 3.499519 2.432897 1.530582 0.000000 1.430788 5.902080 4.709327 4.156842 2.776603 6.424742 3.629335 4.023219 0.000000 5.902188 1.430851 4.157129 4.709379 6.424885 2.776529 4.023370 3.629365 7.230947 0.000000 1.365203 4.378090 2.377631 2.913251 1.224362 4.802413 1.519975 2.555813 2.365512 5.511300 0.000000 4.378129 1.365189 2.913292 2.377579 4.802406 1.224227 2.555808 1.519979 5.511202 2.365588 3.916544 0.000000 2.407044 6.486362 5.957748 5.232385 4.242811 7.295804 4.714005 4.924184 1.521151 7.846636 3.670075 6.305557 0.000000 2.407110 6.088888 4.847359 3.532954 3.072428 6.079586 3.929625 3.903693 1.521065 7.449422 2.844898 5.392975 2.520235 0.000000 6.486343 2.407031 5.232623 5.957650 7.295869 4.242650 4.924264 4.713879 7.846531 1.521092 6.305533 3.670060 8.248805 8.289350 0.000000 6.089012 2.407117 3.533192 4.847440 6.079693 3.072349 3.903784 3.929671 7.449435 1.521123 5.393072 2.844895 8.289485 7.682250 2.520307 0.000000 2.602898 2.712710 2.031176 3.358579 3.107847 3.924138 1.095028 2.183700 4.019125 3.649742 2.132773 2.830874 4.871035 4.631908 4.257182 3.598099 0.000000 2.703926 2.602641 3.355213 2.036394 3.918448 3.114131 2.177484 1.095894 3.643224 4.019208 2.823654 2.136571 4.250638 3.595773 4.868955 4.631012 2.556462 0.000000 2.063858 6.662017 4.978926 4.855667 2.616479 7.163783 4.105101 4.781440 1.097190 7.918523 2.643163 6.269295 2.132137 2.155752 8.524149 7.967583 4.472386 4.566087 0.000000 6.662148 2.063970 4.855921 4.978992 7.163924 2.616415 4.781591 4.105165 7.918530 1.097238 6.269413 2.643259 8.524261 7.967568 2.132171 2.155796 4.573102 4.475025 8.668119 0.000000 3.366812 7.508461 6.846647 5.956059 4.896344 8.171258 5.668435 5.831224 2.174263 8.887290 4.516780 7.244908 1.094135 2.790277 9.321619 9.324278 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AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768973 0.000000 3.657136 3.381601 0.000000 3.375427 3.656843 3.035157 0.000000 2.340441 5.388572 2.713454 3.403507 0.000000 5.385344 2.340672 3.407359 2.713016 5.357701 0.000000 2.411546 2.959012 1.450674 2.484050 2.447422 3.466879 0.000000 2.955539 2.411179 2.484868 1.450936 3.465669 2.447201 1.562530 0.000000 1.520755 6.267525 4.909995 4.374497 2.822058 6.707519 3.828648 4.309084 0.000000 6.268714 1.520560 4.385165 4.909634 6.714119 2.822198 4.314689 3.828387 7.775153 0.000000 1.373451 4.402887 2.439449 2.850714 1.256114 4.715491 1.533718 2.523091 2.470760 5.818588 0.000000 4.400606 1.373647 2.854681 2.439063 4.716141 1.256099 2.524824 1.533360 5.813931 2.470813 3.867506 0.000000 2.420969 6.849708 6.027922 5.511386 4.217353 7.655676 4.800226 5.212946 1.528327 8.339717 3.669677 6.637067 0.000000 2.473880 6.716789 5.423704 4.072804 3.310374 6.690185 4.422865 4.479099 1.533628 8.220668 3.148890 6.002518 2.576847 0.000000 6.848586 2.420773 5.517802 6.027698 7.658823 4.219808 5.215442 4.799435 8.337953 1.528337 6.638660 3.670697 8.644299 8.917164 0.000000 6.725096 2.474047 4.087008 5.423808 6.703309 3.305081 4.488543 4.423932 8.229308 1.533665 6.013338 3.147060 8.927279 8.765679 2.576047 0.000000 2.652946 2.703774 2.085865 3.411162 3.191174 3.940230 1.104435 2.178448 4.134015 4.016387 2.175083 2.815178 4.801147 4.993623 4.647504 4.223056 0.000000 2.698726 2.650789 3.411315 2.086676 3.938054 3.190882 2.177904 1.104468 4.009274 4.130903 2.812432 2.174254 4.644019 4.211613 4.797801 4.992958 2.430379 0.000000 2.117985 6.780401 4.901086 4.884295 2.480282 7.173091 4.068871 4.850795 1.105938 8.247832 2.575305 6.318708 2.191982 2.180841 8.875685 8.513332 4.398074 4.751753 0.000000 6.778734 2.117801 4.897555 4.901026 7.179532 2.484033 4.856793 4.068649 8.243508 1.105938 6.322450 2.576772 8.872810 8.499666 2.192200 2.181241 4.758626 4.393495 8.773658 0.000000 3.401226 7.936733 6.962859 6.362113 4.893075 8.642796 5.800889 6.210371 2.166461 9.433092 4.552822 7.668975 1.104982 2.852989 9.744673 10.009618 5.860980 5.661896 2.553443 9.945027 0.000000 2.653910 6.783894 5.988552 5.974842 4.397810 7.867922 4.801307 5.440659 2.182718 8.216833 3.802011 6.762875 1.103277 3.527535 8.408424 8.722823 4.580337 4.899925 2.524562 8.868643 1.791192 0.000000 2.674108 6.572334 6.286407 5.384458 4.795991 7.428106 4.934105 5.044260 2.179335 8.048152 4.037879 6.402606 1.104034 2.824814 8.259028 8.810764 4.892482 4.284315 3.107526 8.515260 1.790968 1.792062 0.000000 3.441275 7.818847 6.418698 5.107811 4.093254 7.761900 5.476762 5.581795 2.170981 9.324688 4.122206 7.103208 2.860761 1.105473 10.000663 9.858458 6.025398 5.300960 2.537893 9.600674 2.693339 3.866472 3.213540 0.000000 2.725244 6.542031 4.906007 3.507453 2.787344 6.191415 4.131953 4.179086 2.185302 7.998233 2.897595 5.659340 3.524466 1.102342 8.863673 8.428892 4.904505 4.173788 2.508518 8.214324 3.861403 4.352817 3.821105 1.790262 0.000000 2.728888 6.441269 5.709133 3.879424 4.014067 6.420858 4.570907 4.277764 2.183256 7.932753 3.570684 5.740809 2.819976 1.103898 8.558293 8.654680 5.093502 3.812152 3.099834 8.129200 3.193794 3.823204 2.618409 1.793182 1.792172 0.000000 7.936640 3.400996 6.371615 6.962165 8.648480 4.894686 6.214671 5.800030 9.432228 2.166517 7.672443 4.553350 9.745256 9.999191 1.104947 2.853699 5.667511 5.856850 9.949826 2.552430 10.845894 9.490522 9.357195 11.087004 9.913641 9.635274 0.000000 6.775111 2.652189 5.977855 5.987313 7.864979 4.403570 5.438636 4.798344 8.206288 2.182806 6.758202 3.803550 8.399046 8.704697 1.103306 3.526993 4.897721 4.573649 8.862327 2.526112 9.479743 8.231416 7.885125 9.767566 8.738169 8.224059 1.791073 0.000000 6.576397 2.675592 5.388153 6.287821 7.432448 4.797129 5.047359 4.935337 8.053199 2.179239 6.406540 4.039343 8.266674 8.808246 1.104014 2.822050 4.288734 4.893403 8.524485 3.107666 9.365324 7.901559 7.954069 9.869323 8.822595 8.533692 1.790901 1.792167 0.000000 7.826714 3.441301 5.123586 6.420056 7.776375 4.090845 5.591517 5.478348 9.333008 2.170957 7.114458 4.121786 10.009871 9.857928 2.858394 1.105444 5.311752 6.024312 9.614753 2.539405 11.096635 9.785057 9.870192 10.952822 9.508388 9.724001 2.692336 3.865498 3.207647 0.000000 6.555269 2.727826 3.528492 4.908834 6.210497 2.780349 4.193982 4.136589 8.011470 2.185970 5.675752 2.897361 8.878136 8.433641 3.524397 1.102331 4.190249 4.907392 8.232186 2.508786 9.928241 8.759807 8.830176 9.513142 7.971063 8.386117 3.861468 4.353308 3.819969 1.790002 0.000000 6.450110 2.727125 3.887030 5.706365 6.431484 4.005593 4.283719 4.569288 7.943439 2.182786 5.749934 3.565777 8.570894 8.657152 2.819354 1.103938 3.821055 5.091759 8.145073 3.099733 9.649230 8.244383 8.538238 9.727688 8.383492 8.636417 3.196486 3.821497 2.615484 1.793262 1.792275 0.000000 3.694971 4.315278 0.997566 3.151720 2.131270 4.019949 1.989082 3.011664 4.711378 5.337797 2.336358 3.619217 5.984693 5.119601 6.505015 5.002265 2.801526 3.933863 4.543614 5.774253 6.818001 6.025397 6.366826 6.031657 4.471543 5.556086 7.355510 6.937219 6.382607 6.003724 4.339635 4.818447 0.000000 4.312846 3.694110 3.161229 0.997648 4.024886 2.128816 3.016876 1.989893 5.330552 4.710378 3.622085 2.335057 6.500345 4.989410 5.983599 5.120151 3.938353 2.799889 5.766337 4.542362 7.347635 6.936994 6.378466 5.988578 4.321396 4.809168 6.816333 6.023272 6.367371 6.033771 4.474796 5.554380 3.292990 0.000000 0.9585201 0.2335182 0.2228579 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7762 LenP2D= 24891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.696368452270 -841.838796730121 -0.142428277850 -841.943418067640 -0.104621337519 -841.167105371589 0.776312696051 -842.094443739361 -0.927338367772 -842.141287389157 -0.046843649796 -842.157009418436 -0.015722029279 -842.157710459203 -0.000701040767 -842.157707493315 0.000002965889 -842.157719567148 -0.000012073833 -842.157791952659 -0.000072385511 -842.157792050024 -0.000000097366 -842.157792055023 -0.000000004999 -842.157792121324 -0.000000066301 -842.157792134506 -0.000000013182 -842.157792134676 -0.000000000170 -842.157792134702 -0.000000000025 -842.157792134688 0.000000000014 -842.157792135 18 8.394707319796e+02 -4.439238465622e+03 1.524657205912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330453. IVT= 137394 IEndB= 137394 NGot= 2818572288 MDV= 2632064424 LenX= 2632064424 LenY= 2632025567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03316465e-01 -1.37131812e+00 -9.75751388e-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 33 34 8 8 8 8 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 -0.022006014 -0.018759338 -0.005247006 0.024431445 -0.016173279 0.003814552 -0.022441470 0.002351803 0.019119337 0.020899474 0.022837316 0.007487457 0.018201275 0.023721036 0.010702451 -0.018466834 0.025229548 -0.015758439 -0.005435306 0.003205976 0.005313731 0.005485547 -0.019334242 -0.013116746 0.041107466 -0.001062241 -0.008166766 -0.042507781 -0.000488422 0.009252895 -0.018931649 -0.012365705 -0.004745999 0.019616380 -0.017083379 0.010003989 -0.008945100 -0.006760148 0.003105034 0.002561260 0.007915694 -0.006329613 0.009279411 -0.007018828 -0.003182793 -0.001712591 0.007175225 0.006509856 -0.004043372 -0.005013141 -0.002055234 -0.000306804 -0.015342514 0.003660117 0.003297472 0.004639027 0.005641198 -0.003246926 0.004445958 -0.005960408 0.005114666 0.002109436 -0.001011403 0.001229340 -0.004260214 0.005061623 -0.002816125 -0.001137842 -0.006390672 0.005695532 -0.001260497 -0.001929514 -0.000948029 0.004521465 0.003262627 -0.003054634 -0.003590922 -0.004912630 -0.005020407 0.002238728 0.001013559 -0.001297462 -0.004464621 -0.005108059 0.002656950 -0.000916849 0.006302028 -0.005819596 -0.001305819 0.001725918 0.001042636 0.004449546 -0.002872748 0.003167832 -0.002640871 0.004527982 0.005739231 0.016360257 -0.005990104 -0.002525821 0.007777859 -0.013726218 0.042507781 0.011480330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.197028262070 -842.197067142552 -0.000038880483 -842.197066504195 0.000000638358 -842.197067504779 -0.000001000584 -842.197067591127 -0.000000086348 -842.197067635021 -0.000000043894 -842.197067635596 -0.000000000575 -842.197067635661 -0.000000000065 -842.197067635630 0.000000000031 -842.197067635655 -0.000000000024 -842.197067636 10 8.383370078515e+02 -4.364630435225e+03 1.488290793285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330453. IVT= 137394 IEndB= 137394 NGot= 2818572288 MDV= 2632064424 LenX= 2632064424 LenY= 2632025567 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= 19306 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85926 0.95043 0.90667 1.04795 1.14795 1.21923 0.24551 0.32998 0.42858 1.13241 0.85926 0.95045 0.90671 1.04842 1.15679 1.20983 0.24622 0.34296 0.41488 1.13232 0.85949 0.94321 0.91340 1.16195 1.01509 1.26933 0.42685 0.25006 0.48552 1.13232 0.85949 0.94310 0.91352 1.16025 1.04745 1.23872 0.42552 0.27391 0.46373 1.13254 0.85916 0.97488 0.86199 1.24611 1.08174 1.04705 0.39006 0.28838 0.37169 1.13254 0.85916 0.97486 0.86203 1.24534 1.07623 1.05338 0.38897 0.29797 0.36323 1.17441 0.81397 0.74232 0.59732 0.85357 0.84505 0.86646 0.08658 0.11478 0.09562 1.17441 0.81397 0.74230 0.59765 0.85445 0.86179 0.84893 0.08675 0.13203 0.07751 1.17454 0.81405 0.75336 0.54050 0.64236 0.92972 0.94240 0.04159 0.02960 0.09386 1.17453 0.81405 0.75338 0.54032 0.64193 0.92493 0.94764 0.04152 0.02457 0.09900 1.17462 0.81390 0.80639 0.23573 0.91279 0.79424 0.73309 0.05025 0.08825 0.14444 1.17462 0.81390 0.80638 0.23576 0.91335 0.78664 0.74019 0.04990 0.09421 0.13869 1.17422 0.81432 0.72649 0.69166 0.92189 0.86355 0.93493 0.20178 0.12430 0.23141 1.17422 0.81435 0.72710 0.68570 0.92478 0.92642 0.87045 0.19812 0.21848 0.13293 1.17422 0.81432 0.72649 0.69172 0.92226 0.86428 0.93384 0.20232 0.12580 0.22936 1.17422 0.81435 0.72707 0.68580 0.92440 0.91887 0.87842 0.19759 0.20734 0.14460 0.50898 0.22690 0.50897 0.22725 0.51334 0.25181 0.51338 0.25197 0.50736 0.28023 0.50909 0.25796 0.50823 0.26612 0.50744 0.28160 0.50784 0.22847 0.50767 0.26831 0.50737 0.28017 0.50906 0.25796 0.50824 0.26612 0.50745 0.28154 0.50786 0.22845 0.50764 0.26820 0.46949 0.15718 0.46937 0.15711 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 33 34 O O O O 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 -0.267963 -0.267924 -0.457212 -0.458023 -0.253605 -0.253710 -0.190092 -0.189788 0.038027 0.038119 0.246296 0.246374 -0.684548 -0.672551 -0.684613 -0.672676 0.264120 0.263786 0.234850 0.234659 0.212418 0.232949 0.225651 0.210955 0.263692 0.224022 0.212454 0.232974 0.225641 0.211003 0.263695 0.224164 0.373338 0.373517 0.00000 -9.85551513e-04 -1.41147063e+00 5.79269414e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0025 -3.5876 0.1472 3.5906 -74.2945 -97.2392 -100.0838 -0.1468 -4.5241 0.0069 16.2447 -6.7000 -9.5447 -0.1468 -4.5241 0.0069 -0.6340 11.5310 17.4933 -1.4015 -46.3961 6.1795 0.7117 -7.8354 3.9136 -6.0247 -4566.2547 -865.4700 -656.3024 -2.9819 55.9733 -1.9986 5.8736 163.7359 4.9506 -1047.6265 -994.9549 -245.3704 4.8232 43.5395 1.5686 0 -842.1970676 3.141E-9 4.594E-5 12.0775332,-4.981312,-7.0962212,-0.1091399,-3.3635513,0.0051443 C01 [X(C10H18O6)] -0.0009856 -1.4114706 0.0579269 @ 0.000095228 -0.000031150 -0.000055832 -0.000029510 0.000112685 -0.000064766 0.000001716 0.000070812 0.000090164 0.000045993 0.000042906 -0.000068830 -0.000046123 -0.000045396 -0.000081171 0.000011370 0.000031902 -0.000033632 0.000018017 -0.000090579 -0.000150341 -0.000023966 -0.000050312 -0.000002807 -0.000118605 0.000036575 0.000018455 0.000077750 -0.000012681 -0.000005348 0.000006860 0.000118066 0.000136170 -0.000051140 -0.000160770 0.000130649 0.000001365 -0.000040101 0.000021098 0.000010847 0.000020604 -0.000029736 -0.000000101 -0.000011475 -0.000009582 0.000009829 0.000057043 0.000016206 -0.000013847 0.000026388 0.000012611 0.000029810 0.000018781 0.000005461 0.000001360 0.000008662 0.000004507 -0.000006168 0.000002023 -0.000006945 0.000006000 -0.000003912 -0.000001672 0.000004521 0.000003617 0.000002384 -0.000002302 0.000005953 0.000000359 0.000005558 -0.000016304 0.000012456 -0.000002369 -0.000016861 0.000007606 0.000004357 -0.000007379 0.000009921 -0.000006988 -0.000005160 0.000001085 -0.000004400 0.000004946 0.000000416 0.000001297 0.000011772 0.000007413 -0.000014987 -0.000018168 0.000002432 0.000000958 -0.000014050 -0.000007935 -0.000002311 0.000003628 -0.000010053 -0.000006266 -0.000012635 0.000028126 -0.000003753 -0.000039430 0.000021129 216.1033999999999 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000112972 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2465.inp" -scrdir="/scratch/" chk=000112972-Freq.chk nprocshared=12 mem=21GB #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 000112972 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 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| 0.000127 0.000047 0.025823 0.008440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.8055619569 196 456 196 63 63 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 34 34 34 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 0 0 216.1033999999999 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768973 0.000000 3.657136 3.381600 0.000000 3.375427 3.656843 3.035157 0.000000 2.340441 5.388571 2.713453 3.403507 0.000000 5.385345 2.340672 3.407359 2.713016 5.357701 0.000000 2.411547 2.959011 1.450673 2.484050 2.447422 3.466879 0.000000 2.955540 2.411178 2.484867 1.450937 3.465668 2.447202 1.562529 0.000000 1.520754 6.267524 4.909994 4.374497 2.822058 6.707520 3.828648 4.309084 0.000000 6.268714 1.520560 4.385165 4.909634 6.714118 2.822199 4.314688 3.828387 7.775152 0.000000 1.373450 4.402887 2.439449 2.850714 1.256114 4.715491 1.533718 2.523091 2.470760 5.818587 0.000000 4.400606 1.373647 2.854682 2.439063 4.716141 1.256099 2.524824 1.533360 5.813931 2.470813 3.867506 0.000000 2.420968 6.849707 6.027922 5.511385 4.217353 7.655676 4.800226 5.212945 1.528327 8.339716 3.669676 6.637067 0.000000 2.473880 6.716789 5.423704 4.072804 3.310374 6.690185 4.422866 4.479099 1.533629 8.220667 3.148890 6.002518 2.576847 0.000000 6.848587 2.420774 5.517802 6.027699 7.658823 4.219808 5.215442 4.799435 8.337953 1.528336 6.638661 3.670697 8.644300 8.917164 0.000000 6.725097 2.474047 4.087008 5.423809 6.703309 3.305081 4.488542 4.423932 8.229308 1.533665 6.013338 3.147060 8.927279 8.765680 2.576047 0.000000 2.652946 2.703773 2.085866 3.411162 3.191174 3.940230 1.104435 2.178447 4.134015 4.016386 2.175083 2.815178 4.801147 4.993623 4.647504 4.223056 0.000000 2.698727 2.650788 3.411314 2.086676 3.938054 3.190883 2.177904 1.104467 4.009274 4.130902 2.812431 2.174253 4.644019 4.211613 4.797801 4.992958 2.430378 0.000000 2.117984 6.780401 4.901086 4.884295 2.480283 7.173092 4.068872 4.850795 1.105938 8.247832 2.575305 6.318708 2.191982 2.180841 8.875685 8.513332 4.398074 4.751753 0.000000 6.778735 2.117802 4.897555 4.901026 7.179532 2.484033 4.856793 4.068649 8.243508 1.105939 6.322450 2.576772 8.872810 8.499666 2.192200 2.181241 4.758626 4.393495 8.773659 0.000000 3.401226 7.936733 6.962859 6.362113 4.893076 8.642797 5.800891 6.210371 2.166462 9.433092 4.552823 7.668975 1.104983 2.852989 9.744674 10.009618 5.860980 5.661897 2.553444 9.945028 0.000000 2.653910 6.783894 5.988552 5.974842 4.397811 7.867923 4.801308 5.440659 2.182719 8.216833 3.802011 6.762875 1.103277 3.527535 8.408424 8.722824 4.580337 4.899925 2.524563 8.868644 1.791192 0.000000 2.674108 6.572334 6.286406 5.384457 4.795990 7.428106 4.934105 5.044260 2.179335 8.048152 4.037878 6.402606 1.104034 2.824813 8.259029 8.810764 4.892482 4.284315 3.107526 8.515260 1.790968 1.792061 0.000000 3.441276 7.818847 6.418699 5.107811 4.093255 7.761901 5.476763 5.581795 2.170982 9.324688 4.122206 7.103209 2.860762 1.105474 10.000664 9.858459 6.025399 5.300961 2.537894 9.600675 2.693340 3.866473 3.213541 0.000000 2.725245 6.542031 4.906007 3.507453 2.787344 6.191416 4.131953 4.179086 2.185302 7.998234 2.897595 5.659340 3.524466 1.102343 8.863673 8.428893 4.904506 4.173788 2.508518 8.214325 3.861404 4.352818 3.821105 1.790262 0.000000 2.728889 6.441268 5.709133 3.879424 4.014067 6.420859 4.570908 4.277764 2.183256 7.932753 3.570684 5.740810 2.819976 1.103897 8.558293 8.654681 5.093502 3.812153 3.099834 8.129200 3.193794 3.823204 2.618409 1.793182 1.792172 0.000000 7.936640 3.400996 6.371615 6.962166 8.648480 4.894686 6.214671 5.800030 9.432228 2.166517 7.672444 4.553349 9.745256 9.999191 1.104947 2.853698 5.667511 5.856850 9.949826 2.552429 10.845895 9.490523 9.357196 11.087004 9.913641 9.635274 0.000000 6.775111 2.652190 5.977855 5.987313 7.864979 4.403571 5.438636 4.798344 8.206289 2.182806 6.758202 3.803550 8.399046 8.704697 1.103306 3.526993 4.897721 4.573649 8.862327 2.526112 9.479744 8.231416 7.885125 9.767567 8.738170 8.224060 1.791074 0.000000 6.576397 2.675592 5.388153 6.287820 7.432447 4.797129 5.047358 4.935336 8.053199 2.179238 6.406540 4.039342 8.266673 8.808245 1.104014 2.822050 4.288733 4.893403 8.524485 3.107667 9.365324 7.901559 7.954069 9.869323 8.822595 8.533692 1.790902 1.792167 0.000000 7.826714 3.441302 5.123587 6.420057 7.776376 4.090846 5.591517 5.478348 9.333008 2.170957 7.114458 4.121786 10.009871 9.857928 2.858394 1.105444 5.311752 6.024312 9.614754 2.539405 11.096635 9.785058 9.870193 10.952823 9.508389 9.724001 2.692336 3.865498 3.207647 0.000000 6.555269 2.727826 3.528491 4.908834 6.210496 2.780349 4.193981 4.136588 8.011470 2.185970 5.675752 2.897360 8.878135 8.433641 3.524397 1.102332 4.190248 4.907392 8.232186 2.508787 9.928242 8.759807 8.830176 9.513143 7.971063 8.386116 3.861469 4.353309 3.819969 1.790003 0.000000 6.450110 2.727125 3.887031 5.706366 6.431484 4.005593 4.283719 4.569288 7.943439 2.182786 5.749934 3.565776 8.570894 8.657152 2.819353 1.103938 3.821055 5.091758 8.145074 3.099733 9.649230 8.244383 8.538238 9.727689 8.383493 8.636417 3.196486 3.821497 2.615484 1.793262 1.792275 0.000000 3.694971 4.315278 0.997566 3.151721 2.131270 4.019949 1.989082 3.011664 4.711377 5.337796 2.336358 3.619218 5.984692 5.119601 6.505015 5.002265 2.801526 3.933863 4.543614 5.774254 6.818001 6.025397 6.366826 6.031658 4.471543 5.556086 7.355510 6.937220 6.382606 6.003724 4.339634 4.818447 0.000000 4.312847 3.694110 3.161229 0.997649 4.024885 2.128816 3.016876 1.989894 5.330553 4.710378 3.622085 2.335057 6.500345 4.989410 5.983599 5.120151 3.938353 2.799889 5.766338 4.542362 7.347636 6.936995 6.378466 5.988579 4.321397 4.809169 6.816333 6.023273 6.367371 6.033771 4.474796 5.554380 3.292991 0.000000 C10H18O6 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 0 0 216.1033999999999 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s1;s2;s1s5s7;s2s6s8;s9;s9;s10;s10;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9585201 0.2335182 0.2228579 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= 8778 NPrTT= 44346 LenC2= 7762 LenP2D= 24891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 192 192 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.753847900566 -841.884288882174 -0.130440981608 -841.959361580011 -0.075072697836 -841.242311199761 0.717050380249 -842.145195773441 -0.902884573679 -842.193591085432 -0.048395311992 -842.196779206288 -0.003188120856 -842.196913571982 -0.000134365694 -842.196923343674 -0.000009771692 -842.197069120945 -0.000145777272 -842.197069202554 -0.000000081609 -842.197069305472 -0.000000102918 -842.197069434176 -0.000000128704 -842.197069447960 -0.000000013785 -842.197069448521 -0.000000000560 -842.197069448518 0.000000000003 -842.197069448542 -0.000000000024 -842.197069449 17 8.383370391610e+02 -4.364630290729e+03 1.488290620163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330781. IVT= 137722 IEndB= 137722 NGot= 2818572288 MDV= 2632064096 LenX= 2632064096 LenY= 2632025239 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203081. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.52D+02 4.08D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 1.31D+02 2.51D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 1.03D-01 3.28D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 7.68D-05 8.73D-04. 59 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 6.90D-09 7.40D-06. 5 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 5.82D-13 5.41D-08. 2 vectors produced by pass 6 Test12= 8.38D-15 1.00D-09 XBig12= 2.34D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.499 0.015 124.805 5.741 -0.059 105.880 218.878 -0.073 231.368 1.276 -0.215 173.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1535.600S Tue Aug 8 23:15:54 2017 -18.81577 -18.81562 -18.77452 -18.77429 -18.76352 -18.76347 -10.03896 -10.03879 -9.97444 -9.97437 -9.97207 -9.97194 -9.89937 -9.89930 -9.89267 -9.89261 -1.02148 -1.01930 -0.95447 -0.94829 -0.93428 -0.92359 -0.74081 -0.73363 -0.69971 -0.63374 -0.63369 -0.63174 -0.57053 -0.55646 -0.51344 -0.50389 -0.49470 -0.47243 -0.45642 -0.44322 -0.42619 -0.41596 -0.41485 -0.40889 -0.40293 -0.38788 -0.38405 -0.36222 -0.36118 -0.35993 -0.35506 -0.35106 -0.34862 -0.33163 -0.32694 -0.32285 -0.32050 -0.30280 -0.30206 -0.29103 -0.28633 -0.26693 -0.26673 -0.25218 -0.24387 -0.23933 -0.21668 -0.06654 -0.04238 0.03339 0.04336 0.04995 0.07451 0.08027 0.08766 0.10820 0.10982 0.11137 0.11178 0.12410 0.12705 0.14125 0.14558 0.14675 0.14766 0.14958 0.15599 0.16939 0.17262 0.17415 0.17581 0.18207 0.18519 0.18735 0.19338 0.19808 0.20527 0.20718 0.24375 0.24678 0.26151 0.26300 0.26971 0.27809 0.28333 0.28435 0.28565 0.29073 0.30503 0.31277 0.32434 0.32623 0.33898 0.34387 0.34690 0.35769 0.37632 0.37960 0.38010 0.40103 0.41147 0.42856 0.43023 0.45744 0.46486 0.47446 0.48388 0.49115 0.50528 0.51505 0.55386 0.57441 0.57671 0.61869 0.63156 0.68026 0.71321 0.73711 0.75721 0.76974 0.77549 0.79245 0.80168 0.80908 0.83109 0.84086 0.85716 0.87874 0.87963 0.92180 0.93151 0.93555 0.95086 0.95526 0.96249 0.96637 0.97866 0.98003 1.03332 1.03524 1.05234 1.05393 1.06086 1.08490 1.08980 1.09425 1.11320 1.11669 1.12905 1.14591 1.14827 1.18941 1.23252 1.24687 1.25382 1.26248 1.29624 1.39055 1.62557 1.67233 1.70804 1.73151 1.76520 1.77666 22.33948 22.45165 22.47262 22.48000 22.58540 22.61511 22.61695 22.61778 22.62494 22.62512 41.49223 41.49865 41.51482 41.52471 41.53596 41.55295 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 33 34 O O O O 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 -0.267948 -0.267918 -0.457213 -0.458054 -0.253580 -0.253726 -0.190197 -0.189820 0.038065 0.038136 0.246306 0.246459 -0.684531 -0.672577 -0.684593 -0.672755 0.264162 0.263818 0.234833 0.234644 0.212415 0.232945 0.225644 0.210960 0.263688 0.224028 0.212457 0.232963 0.225639 0.211020 0.263709 0.224187 0.373333 0.373501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C C C C C C C -0.267948 -0.267918 -0.083880 -0.084553 -0.253580 -0.253726 0.073965 0.073998 0.272898 0.272780 0.246306 0.246459 -0.013528 0.026100 -0.013533 0.026160 0.00000 -5.66608113e-03 1.41254134e+00 6.91972122e-03 1.61498972e+02 1.46076305e-02 1.24805227e+02 5.74094342e+00 -5.90977722e-02 1.05879660e+02 -15.1904 -4.7784 -0.0005 -0.0003 0.0005 3.3783 18.2015 29.9433 37.9041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1420 29.9251 37.6604 45.4701 63.1803 92.8384 93.8216 113.3184 125.0830 171.5942 181.9296 184.2774 194.2083 215.6418 231.2207 241.2509 269.3741 283.5600 306.5765 327.4330 339.6426 380.9172 383.4689 409.1160 418.9161 446.6810 471.3064 486.9086 553.1830 583.0899 677.4617 760.2667 763.5752 767.2855 796.7328 841.1825 876.5989 894.4246 910.7822 929.0934 929.3050 944.7903 945.6600 973.5909 1025.1474 1048.9223 1096.5537 1100.5478 1157.5710 1158.4319 1165.0817 1180.4213 1183.8815 1195.4532 1215.2347 1249.4335 1263.4169 1313.7105 1324.8062 1326.0101 1333.7957 1334.3394 1368.9640 1384.7851 1386.3689 1387.9324 1401.1666 1401.2503 1457.2541 1457.4121 1464.6348 1464.7161 1471.2801 1471.4017 1485.9513 1486.0770 1619.1389 1619.3213 2992.6566 2992.7570 2995.5998 2995.6918 3029.7638 3029.8415 3037.6457 3049.1555 3088.3151 3088.4241 3095.6577 3095.8442 3100.8870 3100.9151 3109.1567 3109.2216 3459.6376 3462.6644 3.6668 3.1689 2.9969 4.2296 4.6844 6.7602 7.8070 4.3167 4.8592 3.1805 1.0890 1.0702 2.1175 4.5016 1.2057 1.6214 2.4776 2.0737 3.0613 5.1329 1.8530 3.3694 4.1723 2.7747 2.4862 1.2811 2.9457 3.2129 9.5144 5.7208 5.1666 7.0348 4.1670 4.4422 6.1625 5.0869 3.6276 2.5992 3.4495 1.1946 1.1933 1.3949 1.4099 3.1562 5.0373 4.7618 1.7170 1.6812 2.0957 2.0468 1.8575 2.2445 1.7440 2.1812 1.9297 1.6755 1.2903 1.3772 1.2894 1.2886 1.5014 1.5008 1.2771 1.3428 1.2535 1.3713 1.2264 1.2266 1.0541 1.0539 1.0466 1.0467 1.0492 1.0492 1.0491 1.0492 10.2073 10.2038 1.0358 1.0358 1.0362 1.0361 1.0869 1.0869 1.0834 1.0855 1.0994 1.0994 1.0988 1.0988 1.1006 1.1006 1.1008 1.1008 1.0649 1.0647 0.0007 0.0017 0.0025 0.0052 0.0110 0.0343 0.0405 0.0327 0.0448 0.0552 0.0212 0.0214 0.0471 0.1233 0.0380 0.0556 0.1059 0.0982 0.1695 0.3242 0.1259 0.2880 0.3615 0.2736 0.2571 0.1506 0.3855 0.4488 1.7154 1.1460 1.3971 2.3957 1.4314 1.5409 2.3048 2.1207 1.6424 1.2251 1.6859 0.6076 0.6072 0.7336 0.7429 1.7626 3.1190 3.0868 1.2164 1.1998 1.6545 1.6183 1.4855 1.8427 1.4401 1.8365 1.6791 1.5410 1.2135 1.4004 1.3333 1.3349 1.5737 1.5744 1.4101 1.5172 1.4194 1.5564 1.4186 1.4190 1.3188 1.3189 1.3227 1.3230 1.3381 1.3383 1.3648 1.3652 15.7663 15.7644 5.4656 5.4659 5.4784 5.4786 5.8782 5.8786 5.8901 5.9461 6.1780 6.1785 6.2039 6.2045 6.2349 6.2351 6.2696 6.2699 7.5099 7.5213 0.5908 0.6280 3.2748 0.1480 0.1579 0.7452 9.7179 0.1507 0.0094 1.2893 0.0996 0.0726 0.3526 2.2187 0.8348 0.5860 89.0257 29.1607 11.7656 8.7132 133.4174 25.0646 13.4196 9.3233 1.8123 13.4803 6.4614 0.0549 22.0689 30.9918 8.4767 6.5334 32.3245 2.3145 13.6908 9.6833 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