Gaussian 09 GINC-KIMIK2025 CBGUSER 000222199 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17419.inp" -scrdir="/scratch/" chk=000222199.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222199 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 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 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 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 5 9 6 10 5 13 6 14 7 10 8 9 11 15 16 12 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 1.4335 1.4385 1.4335 1.4385 1.4336 1.4535 1.4336 1.4535 1.5405 1.5364 1.5405 1.5364 1.5364 1.1096 1.1011 1.5364 1.1011 1.1096 1.106 1.1061 1.1061 1.106 1.5367 1.1038 1.1032 1.5367 1.1032 1.1038 1.1002 1.1018 1.1018 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 5 6 5 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 11 11 15 6 6 6 12 12 17 1 1 1 6 6 19 2 2 2 5 5 21 7 7 7 13 13 23 8 8 8 14 14 25 3 3 3 11 11 27 4 4 4 12 12 29 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 13 14 3 7 10 7 10 10 4 8 9 8 9 9 11 15 16 15 16 16 12 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 115.4876 115.4876 109.6205 109.6211 108.3578 104.0343 111.2216 108.0028 108.1147 116.7945 108.3581 104.0345 111.2215 108.0026 108.1146 116.7943 105.4649 109.4783 111.94 111.5099 112.025 106.4876 105.4653 111.939 109.4791 112.0243 111.5101 106.4879 112.1861 102.2102 107.9999 111.9005 110.7669 111.445 112.186 107.9998 102.2101 110.767 111.9005 111.445 105.2927 110.9942 111.4738 111.2428 111.4288 106.5032 105.2938 111.4728 110.9947 111.4277 111.2433 106.503 106.833 104.0583 107.004 114.4037 112.9734 110.8083 106.8344 107.0033 104.0582 112.9734 114.4032 110.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 5 5 5 10 10 10 6 6 6 13 13 13 5 5 5 14 14 14 6 6 6 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 13 13 13 6 6 6 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 7 10 6 19 20 4 8 9 5 21 22 1 7 10 11 27 28 2 8 9 12 29 30 11 15 16 11 15 16 11 15 16 2 21 22 2 21 22 2 21 22 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 -68.0398 177.2139 50.6638 -51.1361 -171.162 71.2164 68.0396 -177.214 -50.6639 51.1365 -71.2162 171.1623 -93.5535 18.5634 145.7941 -23.0764 -144.4588 98.1845 93.5509 -18.5663 -145.7966 23.0684 -98.193 144.4508 108.5055 -11.5863 -129.4267 -6.4923 -126.5841 115.5754 -128.5226 111.3856 -6.4548 -48.9375 71.8299 -163.1496 69.912 -169.3206 -44.3002 -168.1162 -47.3488 77.6717 -108.4933 129.4401 11.5993 6.5049 -115.5617 126.5975 128.5348 6.4682 -111.3726 48.9373 163.1495 -71.8301 -69.9124 44.2999 169.3202 168.1162 -77.6716 47.3488 -7.0162 113.4651 -127.985 111.7289 -127.7898 -9.2399 -129.0291 -8.5478 110.002 6.9994 127.9671 -113.4835 129.011 -110.0213 8.5281 -111.7469 9.2208 127.7701 18.0326 132.6114 -99.3614 -102.2851 12.2938 140.321 139.0308 -106.3903 21.6369 -18.017 99.3771 -132.5964 -139.0142 -21.6201 106.4064 102.3023 -140.3036 -12.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6368 LenP2D= 21626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.92D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00337 0.00508 0.00653 0.00870 0.00940 0.01779 0.02842 0.02847 0.03292 0.03322 0.04272 0.04317 0.04727 0.04960 0.05026 0.05127 0.05134 0.05220 0.05308 0.05580 0.05614 0.05877 0.05956 0.05993 0.06154 0.06489 0.06737 0.06899 0.07038 0.07152 0.07662 0.07852 0.09857 0.09923 0.10014 0.11033 0.11073 0.11209 0.11234 0.11601 0.11755 0.11840 0.12073 0.12861 0.13653 0.15177 0.17388 0.19009 0.20099 0.21303 0.22056 0.26332 0.26557 0.27382 0.27834 0.28166 0.28513 0.28627 0.29218 0.32645 0.32689 0.33006 0.33018 0.33027 0.33070 0.33264 0.33268 0.33329 0.33367 0.33480 0.33491 0.33555 0.33559 0.33604 0.33660 0.35860 0.36121 0.36891 0.37443 0.37791 0.38405 0.39801 0.40636 RFO step: Lambda=-6.87089281D-07. 1 2 3 0.00221178 0.00000374 0.00000000 0.00004360 0.00004350 0.00004350 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 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 A59 A60 A61 A62 A63 A64 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.79742 2.78550 2.79742 2.78550 2.77348 2.80701 2.77347 2.80701 2.93107 2.89931 2.93107 2.89931 2.94367 2.08269 2.08517 2.94367 2.08517 2.08269 2.08099 2.09245 2.09245 2.08099 2.91738 2.08627 2.08524 2.91738 2.08524 2.08627 2.08078 2.09372 2.09372 2.08078 1.95572 1.95573 1.84462 1.84461 1.92345 1.84356 1.91427 1.86163 1.90084 2.01831 1.92344 1.84355 1.91427 1.86163 1.90084 2.01830 1.83295 1.88438 1.94462 1.95761 1.95400 1.88947 1.83295 1.94461 1.88439 1.95399 1.95763 1.88947 1.96268 1.83704 1.90961 1.92866 1.89459 1.93120 1.96267 1.90961 1.83704 1.89459 1.92867 1.93120 1.79956 1.92756 1.96330 1.91705 1.96321 1.89219 1.79957 1.96330 1.92756 1.96320 1.91706 1.89219 1.81106 1.86113 1.91523 2.00353 1.94677 1.91982 1.81107 1.91523 1.86113 1.94677 2.00353 1.91982 -1.14357 3.13512 0.94896 -0.97571 -3.07652 1.13102 1.14360 -3.13510 -0.94894 0.97572 -1.13101 3.07654 -1.48228 0.51075 2.70028 -0.70719 -2.82931 1.37515 1.48219 -0.51083 -2.70035 0.70720 -1.37513 2.82933 1.93156 -0.16009 -2.23270 -0.11508 -2.20674 2.00384 -2.23146 1.96007 -0.11253 -0.95295 1.16239 -3.00004 1.15333 -3.01451 -0.89376 -3.03471 -0.91937 1.20139 -1.93145 2.23283 0.16023 0.11519 -2.00371 2.20687 2.23157 0.11267 -1.95994 0.95292 3.00000 -1.16243 -1.15337 0.89372 3.01447 3.03467 -1.20142 0.91933 -0.30235 1.74492 -2.42159 1.73988 -2.49603 -0.37936 -2.41513 -0.36785 1.74882 0.30225 2.42148 -1.74504 2.41501 -1.74895 0.36772 -1.74000 0.37923 2.49590 0.61214 2.63613 -1.44849 -1.44254 0.58146 2.78002 2.73144 -1.52775 0.67081 -0.61208 1.44854 -2.63608 -2.73138 -0.67076 1.52781 1.44260 -2.77996 -0.58139 -0.00001 0.00014 -0.00001 0.00014 0.00013 -0.00030 0.00013 -0.00030 -0.00006 -0.00008 -0.00006 -0.00008 0.00000 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00001 -0.00002 0.00006 -0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00006 0.00001 -0.00001 -0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00007 0.00021 0.00007 0.00021 0.00018 -0.00071 0.00018 -0.00071 -0.00045 -0.00012 -0.00045 -0.00012 0.00026 -0.00001 -0.00004 0.00025 -0.00004 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 0.00043 0.00004 -0.00014 0.00043 -0.00014 0.00004 -0.00006 0.00007 0.00007 -0.00006 -0.00041 -0.00041 0.00024 0.00024 0.00003 0.00026 0.00004 -0.00026 0.00019 -0.00026 0.00003 0.00026 0.00004 -0.00026 0.00019 -0.00026 0.00024 0.00058 -0.00093 0.00046 -0.00041 0.00003 0.00024 -0.00092 0.00058 -0.00040 0.00046 0.00003 -0.00008 -0.00014 0.00001 0.00028 -0.00036 0.00031 -0.00008 0.00001 -0.00014 -0.00036 0.00028 0.00031 0.00009 0.00025 -0.00014 0.00048 -0.00073 0.00007 0.00009 -0.00014 0.00025 -0.00073 0.00048 0.00007 0.00077 0.00003 0.00031 -0.00056 -0.00021 -0.00023 0.00077 0.00031 0.00003 -0.00020 -0.00056 -0.00023 0.00010 0.00025 0.00038 -0.00034 -0.00054 -0.00084 -0.00010 -0.00026 -0.00039 0.00034 0.00083 0.00054 0.00084 0.00101 0.00064 0.00162 0.00186 0.00194 -0.00083 -0.00101 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0.00026 0.00011 -0.00033 -0.00075 -0.00021 0.00106 0.00011 0.00026 -0.00075 -0.00033 -0.00021 0.00034 0.00035 0.00041 -0.00040 -0.00069 -0.00090 -0.00036 -0.00036 -0.00042 0.00039 0.00090 0.00068 0.00014 0.00060 0.00019 0.00175 0.00148 0.00152 -0.00011 -0.00058 -0.00017 -0.00177 -0.00153 -0.00149 -0.00260 -0.00319 -0.00302 -0.00267 -0.00326 -0.00310 -0.00249 -0.00308 -0.00292 -0.00046 -0.00092 -0.00039 -0.00051 -0.00097 -0.00044 -0.00089 -0.00135 -0.00082 0.00258 0.00300 0.00317 0.00265 0.00307 0.00324 0.00247 0.00289 0.00306 0.00048 0.00041 0.00094 0.00053 0.00046 0.00099 0.00091 0.00084 0.00137 0.00393 0.00463 0.00470 0.00512 0.00582 0.00589 0.00469 0.00539 0.00546 -0.00392 -0.00468 -0.00461 -0.00468 -0.00544 -0.00537 -0.00510 -0.00586 -0.00579 -0.00350 -0.00267 -0.00388 -0.00372 -0.00290 -0.00410 -0.00393 -0.00311 -0.00431 0.00350 0.00388 0.00267 0.00393 0.00431 0.00310 0.00372 0.00410 0.00289 2.79737 2.78596 2.79738 2.78596 2.77386 2.80573 2.77386 2.80573 2.93067 2.89902 2.93067 2.89902 2.94378 2.08269 2.08531 2.94379 2.08531 2.08269 2.08092 2.09242 2.09243 2.08092 2.91794 2.08626 2.08516 2.91794 2.08516 2.08626 2.08079 2.09379 2.09379 2.08079 1.95549 1.95549 1.84499 1.84499 1.92338 1.84408 1.91419 1.86141 1.90097 2.01802 1.92338 1.84408 1.91419 1.86141 1.90097 2.01802 1.83354 1.88511 1.94381 1.95754 1.95371 1.88934 1.83354 1.94381 1.88512 1.95370 1.95755 1.88934 1.96253 1.83684 1.90945 1.92907 1.89435 1.93155 1.96253 1.90945 1.83684 1.89435 1.92907 1.93155 1.79965 1.92749 1.96317 1.91764 1.96259 1.89236 1.79966 1.96316 1.92749 1.96258 1.91764 1.89236 1.81213 1.86140 1.91534 2.00320 1.94603 1.91961 1.81213 1.91534 1.86140 1.94602 2.00320 1.91961 -1.14323 3.13547 0.94937 -0.97611 -3.07721 1.13012 1.14324 -3.13546 -0.94936 0.97612 -1.13011 3.07722 -1.48214 0.51135 2.70047 -0.70543 -2.82784 1.37667 1.48208 -0.51141 -2.70052 0.70544 -1.37666 2.82784 1.92897 -0.16328 -2.23572 -0.11775 -2.21000 2.00075 -2.23395 1.95699 -0.11545 -0.95341 1.16147 -3.00043 1.15282 -3.01548 -0.89420 -3.03560 -0.92071 1.20057 -1.92887 2.23583 0.16339 0.11785 -2.00064 2.21011 2.23404 0.11555 -1.95688 0.95340 3.00041 -1.16149 -1.15284 0.89418 3.01546 3.03559 -1.20058 0.92070 -0.29842 1.74955 -2.41689 1.74500 -2.49022 -0.37347 -2.41043 -0.36246 1.75428 0.29833 2.41680 -1.74965 2.41033 -1.75439 0.36235 -1.74510 0.37337 2.49010 0.60864 2.63346 -1.45236 -1.44627 0.57856 2.77592 2.72750 -1.53086 0.66650 -0.60858 1.45242 -2.63341 -2.72745 -0.66645 1.53091 1.44633 -2.77586 -0.57850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000043 0.009328 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.302847e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 5 9 6 10 5 13 6 14 7 10 8 9 11 15 16 12 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 1.4803 1.474 1.4803 1.474 1.4677 1.4854 1.4677 1.4854 1.5511 1.5342 1.5511 1.5342 1.5577 1.1021 1.1034 1.5577 1.1034 1.1021 1.1012 1.1073 1.1073 1.1012 1.5438 1.104 1.1035 1.5438 1.1035 1.104 1.1011 1.1079 1.1079 1.1011 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A59 A60 A61 A62 A63 A64 5 6 5 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 11 11 15 6 6 6 12 12 17 1 1 1 6 6 19 2 2 2 5 5 21 7 7 7 13 13 23 8 8 8 14 14 25 3 3 3 11 11 27 4 4 4 12 12 29 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 13 14 3 7 10 7 10 10 4 8 9 8 9 9 11 15 16 15 16 16 12 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 112.0548 112.0548 105.6888 105.6882 110.2053 105.628 109.6794 106.6635 108.9101 115.6406 110.2052 105.6277 109.6798 106.6634 108.9103 115.6403 105.0202 107.9672 111.4183 112.163 111.9559 108.2586 105.0201 111.4177 107.9679 111.9552 112.1637 108.2586 112.453 105.2545 109.4125 110.5041 108.5522 110.6496 112.4525 109.4127 105.2545 108.5521 110.5044 110.6497 103.1072 110.4413 112.4889 109.8387 112.4837 108.4147 103.1077 112.4888 110.4412 112.483 109.8393 108.4145 103.7664 106.6352 109.7346 114.7938 111.5419 109.9974 103.7667 109.7345 106.6351 111.5418 114.7937 109.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 5 5 5 10 10 10 6 6 6 13 13 13 5 5 5 14 14 14 6 6 6 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 9 9 9 6 6 6 10 10 10 5 5 5 13 13 13 6 6 6 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 7 10 6 19 20 4 8 9 5 21 22 1 7 10 11 27 28 2 8 9 12 29 30 11 15 16 11 15 16 11 15 16 2 21 22 2 21 22 2 21 22 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 -65.5216 179.6291 54.3715 -55.9041 -176.2718 64.8028 65.5232 -179.6277 -54.3703 55.9049 -64.8018 176.2727 -84.9283 29.2639 154.7145 -40.519 -162.1077 78.7901 84.9234 -29.2683 -154.7188 40.5197 -78.7894 162.1084 110.6704 -9.1727 -127.9241 -6.5938 -126.4369 114.8117 -127.8531 112.3037 -6.4476 -54.6001 66.6002 -171.8895 66.0808 -172.7189 -51.2086 -173.8762 -52.6759 68.8344 -110.6638 127.9319 9.1805 6.6001 -114.8042 126.4444 127.8595 6.4552 -112.2962 54.5981 171.8876 -66.6023 -66.0831 51.2064 172.7164 173.874 -68.8365 52.6735 -17.3236 99.9765 -138.7471 99.6877 -143.0123 -21.7358 -138.3765 -21.0764 100.2 17.3179 138.7408 -99.9832 138.3697 -100.2074 21.0686 -99.6945 21.7284 143.0045 35.0729 151.0393 -82.9922 -82.6515 33.315 159.2835 156.4999 -87.5336 38.4349 -35.0697 82.9953 -151.0362 -156.4966 -38.4315 87.5369 82.6551 -159.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823745 0.000000 2.324759 2.959935 0.000000 2.959938 2.324761 4.511977 0.000000 1.433486 2.469582 1.433584 3.505819 0.000000 2.469583 1.433486 3.505817 1.433581 2.886850 0.000000 2.345020 3.865885 2.406962 4.565407 1.540519 4.272140 0.000000 3.865882 2.345022 4.565403 2.406956 4.272138 1.540516 5.737144 0.000000 1.438458 2.451508 2.913053 2.405278 2.428719 1.536414 3.698920 2.620625 0.000000 2.451507 1.438459 2.405281 2.913055 1.536412 2.428719 2.620627 3.698922 2.860869 0.000000 3.273209 4.823372 2.401536 5.865465 2.448658 5.306891 1.536392 6.639952 4.527339 3.686129 0.000000 4.823431 3.273089 5.865431 2.401559 5.306866 2.448662 6.639936 1.536392 3.686224 4.527236 7.744926 0.000000 3.096443 4.382155 1.453457 5.733318 2.359456 4.837811 2.442779 5.940936 3.978252 3.615286 1.536652 7.241209 0.000000 4.382161 3.096426 5.733310 1.453456 4.837799 2.359462 5.940923 2.442800 3.615303 3.978226 7.241207 1.536653 7.043359 0.000000 2.297216 4.393673 3.192565 4.536664 2.178141 4.474088 1.109574 5.985068 3.726865 3.285963 2.200405 6.763536 3.148201 5.957182 0.000000 3.173230 4.079403 3.136941 4.802370 2.203008 4.694450 1.101117 6.161908 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85933 0.94178 0.90451 1.09755 1.24616 1.10061 0.27383 0.41084 0.29545 1.13233 0.85933 0.94178 0.90452 1.09754 1.24616 1.10061 0.27383 0.41083 0.29545 1.13233 0.85936 0.94068 0.91186 1.02474 1.09756 1.31649 0.22222 0.30277 0.46627 1.13233 0.85936 0.94068 0.91186 1.02475 1.09756 1.31648 0.22222 0.30278 0.46626 1.17454 0.81386 0.76938 0.38583 0.88205 0.78354 0.80568 0.00012 -0.02555 -0.03261 1.17454 0.81386 0.76938 0.38583 0.88205 0.78354 0.80569 0.00012 -0.02555 -0.03265 1.17425 0.81416 0.72589 0.65476 0.84140 0.89844 0.94529 0.06903 0.16992 0.27567 1.17425 0.81416 0.72589 0.65475 0.84140 0.89845 0.94528 0.06903 0.16992 0.27569 1.17434 0.81402 0.74665 0.61845 0.78650 0.90276 0.92696 0.08025 0.19063 0.15424 1.17434 0.81402 0.74665 0.61845 0.78650 0.90276 0.92696 0.08025 0.19063 0.15425 1.17427 0.81427 0.72807 0.60183 0.89471 0.84871 0.93371 0.14727 0.06963 0.24644 1.17427 0.81427 0.72806 0.60183 0.89472 0.84871 0.93371 0.14728 0.06963 0.24644 1.17442 0.81411 0.75106 0.59206 0.71914 0.92242 0.95074 0.07041 0.12384 0.18371 1.17442 0.81411 0.75106 0.59206 0.71915 0.92242 0.95073 0.07041 0.12382 0.18372 0.50678 0.23089 0.51578 0.25307 0.51578 0.25307 0.50678 0.23089 0.51149 0.26337 0.51235 0.27585 0.51235 0.27585 0.51149 0.26337 0.51575 0.25299 0.51393 0.25513 0.51393 0.25513 0.51575 0.25299 0.51856 0.26395 0.51882 0.27335 0.51882 0.27335 0.51856 0.26396 0.0000 0.0000 0.0001 0.0001 -65.3470 -84.8882 -83.1031 -3.4870 1.5754 -4.7755 12.4324 -7.1087 -5.3237 -3.4870 1.5754 -4.7755 -0.0145 -0.0535 0.0092 -0.0077 -0.0140 0.0019 -0.0068 -0.0170 0.0016 0.0007 -2891.7739 -482.0945 -360.5224 56.4635 12.8032 28.8330 14.0345 32.3230 13.0292 -583.3367 -563.5847 -137.9271 7.6588 4.2088 9.6163 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887299 0.000000 2.417889 2.978152 0.000000 2.978186 2.417888 4.592913 0.000000 1.480331 2.500818 1.467660 3.559603 0.000000 2.500825 1.480333 3.559567 1.467658 2.924805 0.000000 2.415415 3.906807 2.421844 4.648824 1.551055 4.335973 0.000000 3.906807 2.415412 4.648751 2.421839 4.335956 1.551054 5.818782 0.000000 1.474024 2.464754 2.942687 2.442839 2.450063 1.534247 3.766886 2.611355 0.000000 2.464746 1.474025 2.442838 2.942704 1.534248 2.450066 2.611359 3.766883 2.856393 0.000000 3.368862 4.838870 2.383522 5.955021 2.466694 5.365477 1.557721 6.715511 4.592080 3.686187 0.000000 4.838920 3.368792 5.954955 2.383530 5.365471 2.466696 6.715538 1.557725 3.686236 4.592035 7.822487 0.000000 3.048136 4.415451 1.485407 5.741107 2.353613 4.832890 2.429104 5.970542 3.897778 3.675045 1.543811 7.268515 0.000000 4.415472 3.048070 5.741048 1.485408 4.832876 2.353602 5.970566 2.429119 3.675057 3.897727 7.268510 1.543813 7.016977 0.000000 2.328901 4.442518 3.189314 4.622507 2.162188 4.538035 1.102113 6.058549 3.798739 3.261985 2.221809 6.830176 3.036134 6.032640 0.000000 3.228504 4.100787 3.143911 4.871866 2.207554 4.740831 1.103426 6.227605 4.489193 2.645391 2.220216 6.981240 3.315543 6.057854 1.787240 0.000000 4.100780 3.228545 4.871851 3.143846 4.740838 2.207546 6.227613 1.103427 2.645381 4.489219 6.981261 2.220211 6.057888 3.315514 6.392861 6.792871 0.000000 4.442476 2.328920 4.622361 3.189364 4.537983 2.162193 6.058516 1.102111 3.261932 3.798752 6.830065 2.221820 6.032513 3.036214 6.479406 6.392862 1.787239 0.000000 2.059025 3.420892 3.922369 2.633666 3.361676 2.179493 4.473386 2.948186 1.101215 3.826305 5.328314 3.738893 4.669667 3.819359 4.253952 5.231771 2.733792 3.829997 0.000000 2.117490 2.751594 2.633040 3.391340 2.739151 2.158938 4.122701 2.796262 1.107279 3.277226 4.599602 4.162484 3.571609 4.444035 4.321059 4.931304 2.576921 3.194678 1.816247 0.000000 2.751567 2.117493 3.391343 2.633056 2.158938 2.739148 2.796284 4.122706 3.277204 1.107279 4.162461 4.599570 4.444036 3.571568 3.194779 2.576913 4.931304 4.321112 4.044950 3.971578 0.000000 3.420890 2.059025 2.633686 3.922377 2.179498 3.361679 2.948180 4.473382 3.826315 1.101215 3.738799 5.328236 3.819330 4.669587 3.830035 2.733824 5.231818 4.253966 4.852593 4.044992 1.816248 0.000000 4.228473 5.150090 2.817526 6.545574 3.058035 5.929660 2.201489 7.233084 5.363705 3.942763 1.104008 8.343358 2.181520 7.752086 3.060052 2.385755 7.590469 7.201517 6.203087 5.320905 4.450842 3.678423 0.000000 3.951245 5.817919 3.346346 6.681478 3.354553 6.190035 2.226899 7.567174 5.259648 4.659172 1.103461 8.641216 2.214477 8.062723 2.426253 2.860027 7.757843 7.771485 5.840172 5.299110 5.009833 4.791509 1.790564 0.000000 5.817923 3.951103 6.681329 3.346337 6.189957 3.354521 7.567126 2.226902 4.659190 5.259525 8.641117 1.103461 8.062638 2.214471 7.771539 7.757750 2.860068 2.426246 4.791595 5.009824 5.299015 5.839997 9.072994 9.517534 0.000000 5.150250 4.228462 6.545609 2.817575 5.929753 3.058094 7.233220 2.201491 3.942906 5.363733 8.343494 1.104007 7.752219 2.181529 7.201738 7.590537 2.385723 3.060030 3.678624 4.450947 5.320935 6.203078 8.970611 9.073250 1.790561 0.000000 4.061064 5.035202 2.086940 6.623411 3.282656 5.583782 3.393923 6.564087 4.720856 4.412521 2.240868 7.953053 1.101102 7.815593 4.085582 4.138458 6.604719 6.478825 5.526451 4.197438 5.286358 4.348522 2.451165 2.800721 8.667389 8.479721 0.000000 2.885285 4.814659 2.131996 5.774063 2.757261 4.900234 2.879253 5.998024 3.685643 4.222928 2.206128 7.284677 1.107947 7.122438 3.109695 3.924020 5.917027 6.217511 4.239163 3.340981 4.905312 4.597940 3.090237 2.466734 8.157474 7.617435 1.809523 0.000000 4.814626 2.885188 5.773950 2.131994 4.900161 2.757240 5.997978 2.879296 4.222908 3.685538 7.284575 2.206128 7.122359 1.107947 6.217577 5.916934 3.924039 3.109831 4.597940 4.905290 3.340894 4.239023 7.617197 8.157445 2.466708 3.090234 7.857421 7.394204 0.000000 5.035251 4.061008 6.623382 2.086939 5.583797 3.282648 6.564153 3.393923 4.412544 4.720822 7.953101 2.240869 7.815636 1.101102 6.479009 6.604708 4.138396 4.085649 4.348560 5.286365 4.197411 5.526384 8.479643 8.667538 2.800733 2.451160 8.680699 7.857543 1.809523 0.000000 1.9532005 0.3987592 0.3862205 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= 170 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6362 LenP2D= 21576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.22D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.416271772481 -690.479709619769 -0.063437847288 -690.641011377908 -0.161301758139 -690.646373168539 -0.005361790631 -690.650224906091 -0.003851737553 -690.650272283446 -0.000047377355 -690.650279399516 -0.000007116070 -690.650217887598 0.000061511919 -690.650218308347 -0.000000420750 -690.650218322251 -0.000000013904 -690.650218472020 -0.000000149768 -690.650218475174 -0.000000003154 -690.650218475257 -0.000000000083 -690.650218475273 -0.000000000016 -690.650218475254 0.000000000018 -690.650218475 15 6.881216590957e+02 -3.649547301394e+03 1.254285120226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04927975e-05 -1.77088176e-06 3.34918239e-05 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 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 0.000233592 -0.021161717 -0.015867847 -0.000234000 0.021161659 0.015868266 -0.004502243 0.012302766 0.017751971 0.004503065 -0.012301213 -0.017752065 0.001123168 -0.008878749 0.006756707 -0.001123198 0.008878446 -0.006758347 -0.001456763 -0.011758039 0.000896525 0.001458850 0.011759126 -0.000901484 -0.005631017 0.007495538 -0.007718669 0.005630061 -0.007494730 0.007719711 0.014975259 -0.002112608 0.000348439 -0.014976795 0.002114288 -0.000340404 0.002525574 0.009318800 -0.003625939 -0.002525329 -0.009322085 0.003626486 -0.002677423 0.005031049 0.003580340 -0.000247763 0.000737394 0.002899213 0.000247876 -0.000738435 -0.002898654 0.002677517 -0.005030305 -0.003579886 -0.005338643 0.006309218 0.003434842 -0.004492318 0.003046397 0.000587314 0.004492297 -0.003046563 -0.000587479 0.005338485 -0.006309358 -0.003435133 -0.000861311 0.001281406 0.001135727 -0.000032765 0.000827990 -0.000522103 0.000034012 -0.000828567 0.000520202 0.000860289 -0.001280553 -0.001136309 0.006557074 0.001090910 -0.003276478 0.006393752 0.000390084 -0.003612859 -0.006394129 -0.000390573 0.003611341 -0.006557174 -0.001091576 0.003276571 0.021161717 0.007014192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.664970019878 -690.666260799580 -0.001290779702 -690.666258277620 0.000002521960 -690.666264646746 -0.000006369126 -690.666292786091 -0.000028139346 -690.666292894674 -0.000000108583 -690.666293103493 -0.000000208819 -690.666293147458 -0.000000043965 -690.666293161062 -0.000000013604 -690.666293161187 -0.000000000125 -690.666293161233 -0.000000000046 -690.666293161219 0.000000000015 -690.666293161 12 6.874687032648e+02 -3.630569026367e+03 1.245210326043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760267 -18.760263 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5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85925 0.94842 0.91989 1.09317 1.21671 1.08996 0.29334 0.40474 0.31466 1.13244 0.85925 0.94842 0.91989 1.09317 1.21670 1.08996 0.29334 0.40474 0.31466 1.13244 0.85926 0.94852 0.92703 1.03778 1.09668 1.26297 0.25490 0.31142 0.43762 1.13244 0.85926 0.94852 0.92704 1.03779 1.09669 1.26295 0.25490 0.31143 0.43761 1.17462 0.81381 0.76595 0.41366 0.87758 0.77494 0.78565 -0.00930 -0.00738 0.00910 1.17462 0.81381 0.76595 0.41366 0.87757 0.77495 0.78565 -0.00929 -0.00738 0.00909 1.17427 0.81418 0.72529 0.65780 0.83454 0.89439 0.94632 0.07623 0.16599 0.25096 1.17427 0.81418 0.72529 0.65779 0.83454 0.89439 0.94632 0.07623 0.16598 0.25097 1.17436 0.81404 0.74428 0.63450 0.79131 0.87968 0.93513 0.08114 0.17111 0.16927 1.17436 0.81404 0.74428 0.63449 0.79131 0.87968 0.93513 0.08113 0.17110 0.16928 1.17430 0.81427 0.72895 0.60592 0.88654 0.84568 0.92905 0.14790 0.07205 0.22796 1.17430 0.81427 0.72895 0.60592 0.88654 0.84568 0.92905 0.14790 0.07205 0.22796 1.17445 0.81411 0.74907 0.60943 0.73556 0.92127 0.91915 0.08212 0.14313 0.15881 1.17445 0.81411 0.74907 0.60943 0.73557 0.92127 0.91913 0.08212 0.14313 0.15881 0.50939 0.23193 0.51428 0.25897 0.51428 0.25897 0.50939 0.23193 0.51316 0.25853 0.50992 0.27035 0.50992 0.27035 0.51316 0.25853 0.51458 0.25880 0.51245 0.26722 0.51245 0.26722 0.51458 0.25880 0.51688 0.25727 0.51440 0.27757 0.51440 0.27757 0.51688 0.25727 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 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 -0.272582 -0.272584 -0.268629 -0.268633 0.401365 0.401377 -0.539944 -0.539943 -0.394815 -0.394808 -0.432624 -0.432623 -0.307096 -0.307097 0.258675 0.226756 0.226755 0.258676 0.228307 0.219736 0.219735 0.228306 0.226624 0.220337 0.220336 0.226624 0.225852 0.208032 0.208034 0.225851 0.00000 4.55662320e-05 1.32125614e-05 4.32017888e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 0.0001 0.0002 -64.9756 -84.3299 -84.3239 -3.4607 0.2493 -6.1181 12.9008 -6.4534 -6.4474 -3.4607 0.2493 -6.1181 -0.0126 -0.0521 0.0088 -0.0073 -0.0134 0.0029 -0.0064 -0.0167 0.0009 0.0003 -2904.7859 -482.4892 -366.0145 77.0121 -10.3390 42.1754 22.3854 32.0830 17.8273 -586.1817 -577.0370 -142.7847 6.1801 0.7459 6.5713 0 -690.6662932 3.984E-9 1.141E-4 9.5914377,-4.7979515,-4.7934862,-2.5729241,0.1853435,-4.5486696 C01 [X(C10H16O4)] 0.0000456 0.0000132 0.0000432 @ 0.000077546 -0.000057293 0.000017970 -0.000077372 0.000057199 -0.000018306 0.000348755 0.000122819 -0.000168907 -0.000348759 -0.000122781 0.000169472 -0.000117384 -0.000196742 0.000028115 0.000118210 0.000197065 -0.000027506 -0.000057173 0.000159917 -0.000043566 0.000056091 -0.000160589 0.000042051 -0.000219131 0.000148328 0.000013124 0.000218795 -0.000148123 -0.000013502 0.000127195 -0.000086914 -0.000044053 -0.000126936 0.000087605 0.000045550 -0.000372911 0.000103251 0.000258292 0.000372593 -0.000103453 -0.000259319 0.000042192 -0.000012540 -0.000027436 -0.000015700 -0.000025638 -0.000006511 0.000015836 0.000025712 0.000006890 -0.000042202 0.000012395 0.000028088 0.000038773 0.000020127 0.000012431 0.000007322 0.000006019 0.000062169 -0.000007332 -0.000006038 -0.000062076 -0.000038619 -0.000020065 -0.000012511 -0.000006445 -0.000033426 0.000009735 -0.000016810 0.000045725 -0.000015629 0.000016795 -0.000045454 0.000015410 0.000006626 0.000032890 -0.000010151 0.000008557 -0.000012138 0.000012143 0.000015569 -0.000005238 -0.000013424 -0.000015518 0.000005246 0.000013483 -0.000008566 0.000012133 -0.000012026 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000222199 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16791.inp" -scrdir="/scratch/" chk=000222199-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 000222199 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 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 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 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 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| 0.000418 0.000127 0.031409 0.011094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.834791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.2237142540 172 400 172 54 54 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 30 30 30 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887300 0.000000 2.417889 2.978152 0.000000 2.978186 2.417887 4.592913 0.000000 1.480330 2.500819 1.467660 3.559602 0.000000 2.500825 1.480332 3.559567 1.467657 2.924804 0.000000 2.415415 3.906808 2.421844 4.648824 1.551056 4.335973 0.000000 3.906807 2.415412 4.648751 2.421839 4.335956 1.551054 5.818783 0.000000 1.474026 2.464754 2.942687 2.442839 2.450063 1.534247 3.766887 2.611354 0.000000 2.464745 1.474025 2.442838 2.942704 1.534247 2.450066 2.611360 3.766884 2.856393 0.000000 3.368861 4.838870 2.383521 5.955020 2.466694 5.365476 1.557721 6.715510 4.592080 3.686186 0.000000 4.838921 3.368792 5.954955 2.383529 5.365470 2.466696 6.715538 1.557725 3.686235 4.592034 7.822486 0.000000 3.048136 4.415451 1.485408 5.741107 2.353613 4.832889 2.429105 5.970542 3.897779 3.675045 1.543810 7.268515 0.000000 4.415472 3.048069 5.741048 1.485407 4.832876 2.353602 5.970567 2.429119 3.675056 3.897727 7.268510 1.543813 7.016977 0.000000 2.328900 4.442517 3.189314 4.622507 2.162187 4.538035 1.102112 6.058549 3.798740 3.261984 2.221809 6.830176 3.036134 6.032640 0.000000 3.228503 4.100787 3.143910 4.871865 2.207554 4.740831 1.103426 6.227605 4.489193 2.645390 2.220216 6.981239 3.315543 6.057854 1.787239 0.000000 4.100781 3.228545 4.871851 3.143846 4.740838 2.207547 6.227614 1.103427 2.645381 4.489219 6.981260 2.220211 6.057889 3.315513 6.392861 6.792871 0.000000 4.442476 2.328920 4.622360 3.189363 4.537983 2.162193 6.058516 1.102111 3.261932 3.798752 6.830064 2.221821 6.032513 3.036214 6.479406 6.392862 1.787239 0.000000 2.059025 3.420893 3.922369 2.633666 3.361675 2.179493 4.473386 2.948187 1.101215 3.826304 5.328313 3.738893 4.669667 3.819360 4.253951 5.231770 2.733793 3.829997 0.000000 2.117491 2.751595 2.633040 3.391341 2.739151 2.158938 4.122702 2.796262 1.107279 3.277226 4.599601 4.162484 3.571609 4.444035 4.321059 4.931304 2.576922 3.194677 1.816248 0.000000 2.751567 2.117492 3.391343 2.633056 2.158939 2.739148 2.796285 4.122706 3.277204 1.107279 4.162461 4.599570 4.444036 3.571568 3.194779 2.576913 4.931304 4.321112 4.044950 3.971578 0.000000 3.420890 2.059025 2.633685 3.922377 2.179498 3.361678 2.948180 4.473382 3.826315 1.101215 3.738799 5.328236 3.819330 4.669588 3.830034 2.733823 5.231818 4.253966 4.852593 4.044992 1.816248 0.000000 4.228472 5.150090 2.817526 6.545574 3.058035 5.929660 2.201489 7.233084 5.363705 3.942763 1.104009 8.343357 2.181519 7.752086 3.060052 2.385755 7.590469 7.201516 6.203087 5.320904 4.450842 3.678422 0.000000 3.951244 5.817919 3.346346 6.681478 3.354553 6.190035 2.226899 7.567174 5.259649 4.659172 1.103461 8.641216 2.214477 8.062723 2.426253 2.860027 7.757844 7.771485 5.840172 5.299110 5.009834 4.791509 1.790565 0.000000 5.817924 3.951104 6.681330 3.346338 6.189958 3.354521 7.567127 2.226902 4.659190 5.259526 8.641117 1.103462 8.062639 2.214471 7.771539 7.757750 2.860068 2.426247 4.791596 5.009825 5.299015 5.839998 9.072995 9.517535 0.000000 5.150250 4.228462 6.545609 2.817575 5.929753 3.058095 7.233221 2.201491 3.942906 5.363734 8.343494 1.104008 7.752219 2.181529 7.201738 7.590537 2.385723 3.060031 3.678624 4.450948 5.320936 6.203079 8.970612 9.073251 1.790562 0.000000 4.061064 5.035202 2.086940 6.623411 3.282656 5.583782 3.393923 6.564087 4.720856 4.412520 2.240868 7.953053 1.101101 7.815593 4.085582 4.138457 6.604719 6.478824 5.526451 4.197437 5.286357 4.348522 2.451165 2.800721 8.667389 8.479721 0.000000 2.885285 4.814660 2.131996 5.774063 2.757260 4.900234 2.879253 5.998024 3.685644 4.222927 2.206127 7.284677 1.107948 7.122438 3.109695 3.924020 5.917028 6.217511 4.239162 3.340981 4.905312 4.597939 3.090237 2.466733 8.157475 7.617436 1.809523 0.000000 4.814626 2.885188 5.773949 2.131994 4.900161 2.757240 5.997978 2.879297 4.222908 3.685538 7.284574 2.206129 7.122359 1.107947 6.217576 5.916934 3.924039 3.109832 4.597940 4.905290 3.340893 4.239023 7.617197 8.157445 2.466708 3.090235 7.857421 7.394204 0.000000 5.035251 4.061008 6.623381 2.086939 5.583797 3.282648 6.564153 3.393923 4.412543 4.720822 7.953100 2.240869 7.815635 1.101102 6.479009 6.604707 4.138396 4.085650 4.348560 5.286365 4.197411 5.526385 8.479643 8.667538 2.800733 2.451161 8.680699 7.857543 1.809523 0.000000 C10H16O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,12,7,8,13,14,10,9,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30OOOOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;s1s6;s2s5;s7;s8;s3s11;s4s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9532007 0.3987592 0.3862205 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= 6786 NPrTT= 34272 LenC2= 6362 LenP2D= 21576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.22D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.443967046210 -690.501120798403 -0.057153752193 -690.653837346482 -0.152716548079 -690.661824493204 -0.007987146722 -690.666210499577 -0.004386006373 -690.666293812437 -0.000083312859 -690.666301212576 -0.000007400139 -690.666289254115 0.000011958461 -690.666289485444 -0.000000231329 -690.666289637005 -0.000000151561 -690.666289768315 -0.000000131310 -690.666289771081 -0.000000002766 -690.666289771233 -0.000000000152 -690.666289771234 -0.000000000001 -690.666289771 14 6.874685970241e+02 -3.630568720372e+03 1.245210119323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.07D+02 2.14D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 9.89D+00 3.47D-01. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 2.93D-02 2.66D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 5.70D-06 2.01D-04. 48 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 4.00D-10 1.62D-06. 3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 2.27D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.478 1.197 105.231 3.051 1.544 94.025 189.377 2.375 170.675 4.511 -3.709 171.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1500.100S Fri Dec 1 00:09:53 2017 -18.76029 -18.76028 -18.76001 -18.76001 -9.99322 -9.99322 -9.93830 -9.93830 -9.93662 -9.93661 -9.90221 -9.90221 -9.90014 -9.90014 -0.97518 -0.95208 -0.90717 -0.90033 -0.72144 -0.71057 -0.69876 -0.66089 -0.61622 -0.59725 -0.54384 -0.53949 -0.52816 -0.48379 -0.45342 -0.45180 -0.43384 -0.43281 -0.42165 -0.41488 -0.39361 -0.39184 -0.37789 -0.36371 -0.35620 -0.34321 -0.32497 -0.31983 -0.31356 -0.31100 -0.30369 -0.29915 -0.29342 -0.29030 -0.27604 -0.24762 -0.24056 -0.21250 -0.20311 -0.19689 0.04139 0.06574 0.06995 0.07481 0.08672 0.08761 0.09922 0.10262 0.11147 0.11592 0.12568 0.12900 0.13931 0.13970 0.14096 0.14957 0.15134 0.15821 0.17568 0.17962 0.18413 0.18958 0.19073 0.20765 0.21659 0.21926 0.22375 0.22847 0.23128 0.23640 0.26631 0.26925 0.28173 0.28432 0.28544 0.28782 0.30399 0.30837 0.32493 0.33131 0.34582 0.34720 0.35699 0.36857 0.37592 0.38263 0.38718 0.39781 0.40489 0.41158 0.42187 0.43719 0.43825 0.44525 0.47446 0.48830 0.52609 0.53953 0.56241 0.56339 0.59781 0.62163 0.68607 0.74108 0.79326 0.83592 0.83842 0.86901 0.88968 0.89492 0.90243 0.92413 0.93123 0.93773 0.95309 0.95376 0.97013 0.98134 1.00403 1.03104 1.03425 1.07788 1.08757 1.08807 1.09599 1.10655 1.11276 1.13440 1.15751 1.18583 1.19329 1.19773 1.22765 1.23461 1.23700 1.28418 1.41311 1.44437 1.46448 1.48839 1.73725 1.74249 1.80548 1.91372 22.41126 22.46105 22.53582 22.56822 22.59337 22.60549 22.61424 22.66611 22.67240 22.67476 41.55186 41.55664 41.57309 41.62556 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 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 -0.272533 -0.272535 -0.268614 -0.268617 0.401313 0.401325 -0.539926 -0.539925 -0.394842 -0.394835 -0.432666 -0.432666 -0.307012 -0.307013 0.258676 0.226736 0.226735 0.258676 0.228304 0.219738 0.219737 0.228303 0.226628 0.220335 0.220334 0.226629 0.225840 0.208017 0.208019 0.225838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.272533 -0.272535 -0.268614 -0.268617 0.401313 0.401325 -0.054515 -0.054514 0.053201 0.053205 0.014297 0.014297 0.126845 0.126844 0.00000 -4.41219357e-05 -1.15215166e-06 -4.47590311e-05 1.44477705e+02 1.19677663e+00 1.05230633e+02 3.05050394e+00 1.54375990e+00 9.40254974e+01 -6.5870 -0.0008 -0.0004 0.0002 13.2117 19.3648 54.4528 57.5524 72.3070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.4528 57.5524 72.1969 131.9526 157.5489 207.8022 232.6445 246.1591 276.7925 293.4019 366.9574 407.6076 462.4878 474.4759 518.2518 523.2744 597.4050 597.7567 651.0082 722.9742 730.4230 737.6491 767.4379 770.5400 829.0480 835.8074 873.0503 880.9514 913.2837 914.0828 960.8099 964.2358 976.2338 978.4350 1004.7473 1011.3584 1033.2027 1041.8427 1074.5233 1077.5816 1116.2387 1132.7056 1134.9273 1141.4677 1182.2709 1184.2064 1207.6572 1211.2242 1242.5540 1243.1970 1250.0599 1264.6808 1292.9930 1298.9470 1309.4844 1313.8480 1331.9694 1332.3335 1361.2173 1363.0576 1435.8460 1436.7421 1458.1915 1458.5173 1468.2052 1468.3137 1478.7418 1478.7473 2989.6063 2989.6741 2999.7201 3000.2128 3017.1403 3017.1925 3030.3662 3030.4788 3077.8819 3077.9170 3095.3384 3095.3836 3098.8895 3099.1434 3104.5095 3104.6924 2.6877 4.3208 2.5677 2.7525 4.1834 2.5370 2.2968 2.4978 3.2538 2.9475 2.3681 2.6912 6.0093 6.4173 4.7623 5.6016 2.1002 2.0674 5.6999 3.6775 4.9592 4.1613 3.0904 3.2973 1.6727 1.9305 1.8749 1.8294 3.0232 2.8514 3.5799 3.6847 4.5726 3.7126 1.7626 2.4251 3.1044 2.0263 2.7969 2.2087 3.4126 1.9426 1.5491 2.1729 1.3581 1.3797 1.4075 1.4516 1.2791 1.3222 1.2288 1.3773 1.5001 1.3807 1.3365 1.3876 1.3309 1.3656 1.3412 1.4618 1.0858 1.0862 1.0810 1.0804 1.0873 1.0875 1.0988 1.0993 1.0655 1.0656 1.0634 1.0626 1.0596 1.0596 1.0628 1.0629 1.1030 1.1030 1.1016 1.1016 1.1013 1.1011 1.1047 1.1046 0.0047 0.0084 0.0079 0.0282 0.0612 0.0645 0.0732 0.0892 0.1469 0.1495 0.1879 0.2634 0.7573 0.8512 0.7536 0.9037 0.4416 0.4352 1.4233 1.1325 1.5589 1.3341 1.0724 1.1535 0.6774 0.7946 0.8420 0.8365 1.4857 1.4037 1.9471 2.0184 2.5676 2.0941 1.0484 1.4615 1.9525 1.2959 1.9026 1.5111 2.5052 1.4685 1.1756 1.6681 1.1184 1.1400 1.2094 1.2548 1.1635 1.2040 1.1313 1.2979 1.4776 1.3726 1.3503 1.4113 1.3912 1.4283 1.4641 1.6002 1.3190 1.3211 1.3543 1.3541 1.3809 1.3815 1.4156 1.4164 5.6109 5.6115 5.6376 5.6356 5.6832 5.6833 5.7503 5.7513 6.1566 6.1567 6.2187 6.2186 6.2309 6.2311 6.2729 6.2733 2.2836 3.5492 0.0000 1.5340 0.0000 0.0000 18.9735 13.1436 0.0000 0.0000 4.4537 0.0000 0.0000 13.9223 15.8860 0.0000 0.0018 6.0451 0.0000 21.2852 0.0000 46.8800 81.8878 0.0005 0.0000 103.6955 0.0000 21.6786 0.0002 22.7331 0.0000 263.0194 0.0000 31.7009 0.0000 86.6971 0.0000 8.9659 75.1378 0.0001 0.0000 26.6865 0.0000 49.2532 19.9043 0.0000 0.0000 1.6028 7.0903 0.0001 0.0000 48.7218 38.9961 0.0000 0.0000 5.9518 5.1177 0.0000 1.6829 0.0000 15.2723 0.0000 12.0593 0.0000 0.0001 22.8461 0.3061 13.7215 105.0713 0.1598 0.0000 72.4335 56.7460 0.0125 64.1900 0.0062 24.0681 0.0034 37.6677 0.0093 16.1334 0.0005 0.0028 99.7623 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 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