Gaussian 09 GINC-KIMIK2076 CBGUSER 000223140 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.22509999999988 0 1 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18106.inp" -scrdir="/scratch/" chk=000223140.chk nprocshared=4 mem=3GB #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 000223140 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 32 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 8 10 9 11 12 32 13 33 6 7 14 15 8 16 17 9 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 1.8188 1.8113 1.8245 1.8107 1.4295 0.984 1.4363 0.9761 1.5346 1.5368 1.1093 1.107 1.5214 1.1114 1.1089 1.5237 1.11 1.11 1.11 1.1056 1.1052 1.105 1.5215 1.112 1.1042 1.5225 1.1067 1.1079 1.1058 1.1097 1.1079 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 13 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 2 2 2 7 7 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 10 10 28 4 4 4 11 11 30 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 10 11 32 33 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 104.271 103.0444 110.6541 110.8326 111.1514 109.8751 110.0112 109.9674 110.0097 105.684 112.7148 109.4512 109.7859 108.8648 110.5721 105.1671 110.7258 109.6957 109.6317 110.4602 110.4019 105.8081 112.2636 105.4115 110.0984 111.3448 111.0016 106.4252 106.1243 110.0189 110.3947 111.5975 111.5494 107.1913 110.2315 106.0465 111.4762 110.4187 111.8654 106.5819 109.4335 111.8376 106.9825 110.9126 111.7082 105.8775 111.4063 108.9936 102.5114 112.6466 111.6756 109.1033 109.8932 102.2636 109.3256 112.801 112.6298 109.4031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 9 9 9 32 32 32 33 33 33 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 6597 LenP2D= 20259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.07D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00259 0.00281 0.00356 0.00398 0.00452 0.00463 0.00522 0.00610 0.00645 0.01116 0.01271 0.03503 0.03523 0.03573 0.04283 0.04704 0.04785 0.04852 0.04877 0.04965 0.05002 0.05037 0.05147 0.05508 0.05603 0.05642 0.05753 0.05913 0.06012 0.08187 0.08249 0.08543 0.10733 0.11235 0.11466 0.11646 0.11684 0.11755 0.12073 0.12159 0.12429 0.13323 0.13438 0.13785 0.13879 0.13916 0.13959 0.15564 0.16255 0.17315 0.20533 0.21575 0.21844 0.21952 0.22243 0.22511 0.22817 0.23180 0.23765 0.24424 0.24885 0.25326 0.26118 0.26739 0.28877 0.29103 0.29709 0.30224 0.31087 0.31291 0.32435 0.32535 0.32585 0.32617 0.32645 0.32689 0.32717 0.32807 0.32845 0.32897 0.32935 0.33033 0.33066 0.33110 0.33116 0.33186 0.33206 0.33324 0.40453 0.41482 0.50502 0.51909 RFO step: Lambda=-1.56390177D-08. 1 2 3 0.00731559 0.00002524 0.00000000 0.00001366 0.00000009 0.00000009 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 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 3.59718 3.59490 3.59146 3.57978 2.76202 1.88418 2.78613 1.87212 2.91884 2.92411 2.09398 2.09733 2.90835 2.09894 2.09547 2.90603 2.09518 2.09386 2.08709 2.08646 2.08757 2.08679 2.90446 2.08430 2.08654 2.90436 2.08549 2.08813 2.10213 2.08700 2.08250 2.09633 1.74644 1.73275 1.86252 1.90499 1.95991 1.90062 1.90691 1.91717 1.91290 1.86379 1.98681 1.90777 1.91091 1.88502 1.91557 1.85282 1.95533 1.91417 1.91071 1.91001 1.90778 1.86356 1.98307 1.81970 1.87450 1.94404 1.95053 1.88458 1.91057 1.88125 1.89231 1.94006 1.93441 1.90387 1.94700 1.81850 1.89943 1.93119 1.95866 1.90343 1.95741 1.89404 1.84024 1.93203 1.94565 1.89084 1.95236 1.93792 1.84043 1.92496 1.91912 1.88618 1.94564 1.82192 1.94730 1.93209 1.92398 1.88996 -1.38116 2.78227 0.78527 -1.33918 2.85998 0.83126 -3.04921 1.12166 -0.93703 1.44758 -0.69224 -2.71499 0.86179 -1.29695 2.94748 -1.17196 3.02478 0.98749 3.10019 -1.07374 0.94907 0.97293 3.08219 -1.17819 -1.05677 1.05249 3.07530 -3.13762 1.02099 -1.01828 -1.01982 3.13879 1.09952 1.02275 -1.10182 -3.14110 -1.14698 0.90183 3.01153 3.01428 -1.22010 0.88960 1.00160 3.05041 -1.12307 -3.11440 -1.03812 1.08231 -0.98745 1.08884 -3.07392 1.04776 3.12405 -1.03871 -1.02208 1.14393 -3.06083 0.99384 -3.12333 -1.04490 3.12432 -0.99285 1.08557 -3.05148 -1.03159 1.05910 -0.93333 1.08656 -3.10593 1.17272 -3.09058 -0.99989 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00001 -0.00028 -0.00005 0.00021 0.00002 0.00010 0.00002 0.00000 -0.00007 0.00006 -0.00006 0.00005 0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00005 -0.00004 -0.00176 -0.00176 -0.00184 -0.00082 -0.00076 -0.00080 0.00825 0.00806 0.00817 0.00198 0.00218 0.00208 0.00088 0.00101 0.00098 0.00003 0.00003 0.00007 -0.00069 -0.00064 -0.00055 -0.00062 -0.00057 -0.00048 -0.00066 -0.00060 -0.00051 0.00013 0.00013 0.00011 0.00007 0.00007 0.00006 0.00009 0.00009 0.00007 -0.00062 -0.00059 -0.00050 -0.00066 -0.00063 -0.00054 -0.00078 -0.00076 -0.00067 0.00072 0.00101 0.00099 0.00064 0.00093 0.00091 0.00067 0.00096 0.00094 -0.00025 -0.00039 -0.00036 -0.00023 -0.00037 -0.00034 -0.00019 -0.00033 -0.00030 0.00048 0.00051 0.00048 0.00023 0.00026 0.00023 0.00034 0.00037 0.00034 0.00001 0.00002 0.00002 0.00003 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00013 0.00006 -0.00013 0.00004 -0.00004 -0.00004 0.00005 -0.00002 0.00004 0.00001 0.00009 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00008 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00004 -0.00005 0.00006 0.00001 -0.00003 -0.00009 0.00013 -0.00010 0.00009 -0.00002 0.00000 -0.00006 0.00001 0.00002 0.00007 -0.00001 -0.00004 -0.00005 0.00006 -0.00014 0.00002 0.00008 0.00004 0.00008 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00011 0.00004 0.00006 -0.00034 -0.00048 -0.00050 0.00096 0.00089 0.00093 0.00083 0.00077 0.00079 0.00028 0.00025 0.00025 0.00023 0.00020 0.00022 0.00011 0.00012 0.00007 0.00019 0.00020 0.00015 0.00017 0.00018 0.00013 0.00048 0.00042 0.00047 0.00039 0.00032 0.00037 0.00041 0.00035 0.00040 0.00032 0.00045 0.00040 0.00033 0.00046 0.00041 0.00036 0.00048 0.00043 -0.00003 0.00003 0.00004 0.00000 0.00006 0.00007 -0.00003 0.00003 0.00004 -0.00053 -0.00048 -0.00037 -0.00037 -0.00031 -0.00021 -0.00032 -0.00027 -0.00016 -0.00012 -0.00007 -0.00013 -0.00010 -0.00004 -0.00010 -0.00010 -0.00004 -0.00010 0.00001 0.00000 0.00003 0.00007 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00028 -0.00022 0.00000 0.00001 0.00000 -0.00007 0.00006 -0.00008 0.00005 0.00005 -0.00008 0.00002 -0.00005 0.00008 -0.00001 0.00005 -0.00002 -0.00009 0.00008 0.00011 -0.00006 -0.00002 -0.00017 0.00019 -0.00006 0.00003 0.00002 0.00000 0.00015 0.00018 -0.00036 0.00006 0.00002 -0.00005 -0.00018 0.00022 -0.00014 0.00004 0.00007 0.00001 -0.00034 -0.00004 0.00022 0.00009 0.00009 -0.00002 -0.00005 -0.00001 -0.00008 -0.00004 0.00013 0.00007 0.00008 0.00005 -0.00004 -0.00003 0.00000 -0.00005 -0.00165 -0.00172 -0.00178 -0.00116 -0.00124 -0.00130 0.00921 0.00894 0.00910 0.00281 0.00295 0.00287 0.00116 0.00126 0.00123 0.00026 0.00023 0.00029 -0.00059 -0.00052 -0.00048 -0.00044 -0.00037 -0.00033 -0.00048 -0.00042 -0.00038 0.00061 0.00054 0.00058 0.00046 0.00040 0.00043 0.00050 0.00044 0.00047 -0.00029 -0.00014 -0.00010 -0.00032 -0.00017 -0.00013 -0.00043 -0.00027 -0.00024 0.00069 0.00104 0.00103 0.00064 0.00099 0.00098 0.00064 0.00100 0.00098 -0.00078 -0.00086 -0.00073 -0.00060 -0.00068 -0.00054 -0.00051 -0.00059 -0.00046 0.00035 0.00044 0.00036 0.00013 0.00022 0.00014 0.00024 0.00032 0.00024 3.59719 3.59491 3.59149 3.57985 2.76204 1.88415 2.78613 1.87211 2.91884 2.92413 2.09399 2.09732 2.90834 2.09894 2.09547 2.90598 2.09521 2.09383 2.08709 2.08649 2.08753 2.08681 2.90441 2.08430 2.08655 2.90433 2.08548 2.08811 2.10212 2.08699 2.08251 2.09633 1.74616 1.73253 1.86252 1.90499 1.95991 1.90055 1.90696 1.91709 1.91295 1.86383 1.98674 1.90779 1.91086 1.88510 1.91556 1.85287 1.95531 1.91408 1.91079 1.91012 1.90772 1.86353 1.98291 1.81989 1.87444 1.94407 1.95055 1.88458 1.91072 1.88143 1.89195 1.94012 1.93442 1.90381 1.94681 1.81872 1.89928 1.93123 1.95873 1.90343 1.95707 1.89401 1.84046 1.93212 1.94574 1.89082 1.95230 1.93791 1.84035 1.92492 1.91925 1.88625 1.94572 1.82197 1.94725 1.93207 1.92397 1.88990 -1.38281 2.78055 0.78349 -1.34034 2.85874 0.82996 -3.04000 1.13060 -0.92792 1.45039 -0.68930 -2.71212 0.86294 -1.29569 2.94871 -1.17170 3.02501 0.98777 3.09960 -1.07426 0.94859 0.97249 3.08182 -1.17852 -1.05725 1.05207 3.07492 -3.13702 1.02153 -1.01771 -1.01936 3.13919 1.09995 1.02325 -1.10139 -3.14063 -1.14727 0.90169 3.01143 3.01395 -1.22027 0.88947 1.00117 3.05014 -1.12331 -3.11372 -1.03707 1.08334 -0.98681 1.08983 -3.07294 1.04840 3.12504 -1.03773 -1.02286 1.14307 -3.06156 0.99325 -3.12401 -1.04545 3.12381 -0.99345 1.08512 -3.05113 -1.03115 1.05946 -0.93320 1.08678 -3.10580 1.17295 -3.09026 -0.99965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.024749 0.007314 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.379151e-07 Optimization completed on the basis of negligible forces. -- 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 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 8 10 9 11 12 32 13 33 6 7 14 15 8 16 17 9 18 19 20 21 22 23 12 24 25 13 26 27 28 29 30 31 1.9035 1.9023 1.9005 1.8943 1.4616 0.9971 1.4744 0.9907 1.5446 1.5474 1.1081 1.1099 1.539 1.1107 1.1089 1.5378 1.1087 1.108 1.1044 1.1041 1.1047 1.1043 1.537 1.103 1.1041 1.5369 1.1036 1.105 1.1124 1.1044 1.102 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 12 13 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 2 2 2 7 7 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 10 10 28 4 4 4 11 11 30 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 10 11 32 33 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 100.0634 99.2793 106.7146 109.1476 112.2947 108.8974 109.2578 109.8459 109.6011 106.7871 113.8359 109.3071 109.4872 108.0038 109.7542 106.1588 112.0322 109.6739 109.4755 109.4355 109.3076 106.774 113.6217 104.2612 107.401 111.3852 111.7573 107.9786 109.4674 107.7879 108.4215 111.1572 110.8334 109.0834 111.5548 104.1922 108.8292 110.6492 112.223 109.0583 112.1513 108.5208 105.4379 110.697 111.4775 108.337 111.8618 111.0344 105.449 110.2922 109.9576 108.0703 111.477 104.3886 111.5719 110.7007 110.2357 108.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 11 11 11 9 9 9 32 32 32 33 33 33 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 20 21 12 24 25 7 22 23 13 26 27 10 28 29 11 30 31 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 -79.1348 159.4121 44.9929 -76.7292 163.8647 47.6275 -174.7068 64.2664 -53.6877 82.9402 -39.6626 -155.5574 49.3768 -74.3099 168.8782 -67.1484 173.307 56.5789 177.6278 -61.5206 54.3777 55.7448 176.5964 -67.5052 -60.5482 60.3034 176.2017 -179.7726 58.4984 -58.3434 -58.4315 179.8395 62.9977 58.5992 -63.1298 -179.9716 -65.717 51.671 172.5482 172.7052 -69.9067 50.9705 57.3875 174.7755 -64.3473 -178.4422 -59.4796 62.0119 -56.5766 62.386 -176.1225 60.032 178.9946 -59.5139 -58.5609 65.5424 -175.3725 56.943 -178.9537 -59.8686 179.0104 -56.8863 62.1988 -174.8369 -59.106 60.6821 -53.4759 62.2551 -177.9568 67.1917 -177.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 204.22509999999988 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.200138 0.000000 3.143819 10.034921 0.000000 9.475829 4.021330 12.323641 0.000000 3.284489 4.099175 6.248894 6.993974 0.000000 2.778402 5.208852 5.290523 8.387816 1.534629 0.000000 4.682184 2.682298 7.501225 6.049067 1.536767 2.533514 0.000000 1.818841 6.571890 4.194563 9.468163 2.544162 1.521374 3.899366 0.000000 5.583968 1.824541 8.566463 4.650058 2.518055 3.882495 1.523686 5.061745 0.000000 1.811291 7.711766 2.438457 10.063522 4.218816 3.398198 5.284849 2.865865 6.349572 0.000000 8.324587 1.810730 11.267524 2.422571 5.363131 6.680274 4.179217 7.906762 2.845882 8.972477 0.000000 2.738944 8.998694 1.429491 11.546058 5.374108 4.266811 6.475813 3.443721 7.662336 1.521506 10.351197 0.000000 8.425391 2.726001 11.241200 1.436260 5.827706 7.144346 4.762893 8.316505 3.471836 8.917008 1.522468 10.372701 0.000000 2.865904 4.424083 5.898387 6.742394 1.109279 2.177859 2.180920 2.808403 2.746187 3.816751 5.461550 5.147401 5.653729 0.000000 3.636813 4.423614 6.680655 7.170641 1.107049 2.177932 2.179791 2.761669 2.756036 4.910291 5.501417 5.958810 6.128788 1.766354 0.000000 3.748228 5.261383 6.006006 8.777733 2.174008 1.111426 2.739838 2.154832 4.163459 4.294164 6.845301 4.930951 7.502415 3.094855 2.553972 0.000000 2.960129 5.299126 5.081324 8.454024 2.176406 1.108868 2.772823 2.174797 4.179319 2.951778 6.842264 3.879912 7.147004 2.531520 3.095084 1.763446 0.000000 5.301915 2.838912 8.010113 6.608293 2.177934 2.766693 1.109953 4.171302 2.176228 5.899806 4.474486 6.926156 5.321373 3.098476 2.539249 2.505611 3.108376 0.000000 4.799989 2.848399 7.360050 6.155091 2.177133 2.754903 1.109982 4.194134 2.175510 5.014908 4.438490 6.228858 4.779121 2.546565 3.096312 3.042273 2.529566 1.770679 0.000000 2.369263 6.760240 4.814907 9.555596 2.755200 2.185426 4.182612 1.110025 5.156998 3.801080 7.971051 4.308908 8.491738 3.086398 2.508623 2.579939 3.105473 4.375710 4.726531 0.000000 2.431558 7.375561 3.885003 10.458959 3.499568 2.177729 4.699384 1.105574 5.985807 2.993744 8.815386 3.073129 9.260649 3.852529 3.735041 2.431073 2.573488 4.806735 4.887523 1.774393 0.000000 5.835275 2.435352 8.923766 4.871403 2.784311 4.213617 2.186936 5.213792 1.105175 6.862102 3.052680 8.119214 3.917586 3.101275 2.561732 4.406826 4.753600 2.551681 3.105850 5.070326 6.165702 0.000000 5.387056 2.440339 8.346980 4.232314 2.787835 4.207909 2.186224 5.236257 1.105029 6.118050 2.995938 7.533597 3.135149 2.554131 3.122779 4.734479 4.395883 3.105694 2.545784 5.382572 6.232229 1.778879 0.000000 2.372966 8.045931 2.655102 9.996114 4.802427 4.253461 5.806282 3.798920 6.692320 1.112046 9.162280 2.175367 8.925955 4.173564 5.513248 5.232631 3.766983 6.558185 5.470707 4.641342 4.057639 7.250170 6.283071 0.000000 2.442234 7.014316 3.396179 9.562256 3.864648 2.989286 4.671151 2.963528 5.829497 1.104199 8.377386 2.187607 8.336682 3.587901 4.731726 3.817503 2.236706 5.248145 4.231072 4.025525 3.102771 6.467698 5.671781 1.776728 0.000000 8.253928 2.448307 11.301794 2.638746 5.324095 6.742197 4.355225 7.836943 2.892322 9.109879 1.106657 10.481127 2.178392 5.410751 5.248447 6.921480 7.066393 4.651502 4.848968 7.752202 8.794235 2.702051 3.030301 9.312298 8.626118 0.000000 9.320125 2.382893 12.244807 2.758289 6.261560 7.505566 4.978279 8.789446 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74100 1.22742 0.97685 1.00885 1.06617 0.84140 1.80932 1.79172 1.79656 0.20933 0.21191 0.21154 0.83725 0.61581 0.67256 0.90212 0.35031 0.53545 0.74101 1.22741 0.97688 1.00900 1.06686 0.84777 1.78895 1.81044 1.79802 0.21222 0.20930 0.21133 0.58164 0.85054 0.69130 0.28178 0.91095 0.58188 1.13229 0.85956 0.94367 0.88757 1.20047 1.27892 0.98254 0.45417 0.49488 0.19350 1.13230 0.85955 0.94445 0.89054 0.97076 1.28647 1.20219 0.18499 0.51296 0.44917 1.17428 0.81423 0.72406 0.60944 0.85446 0.92713 0.88173 0.03190 0.18394 0.12698 1.17429 0.81422 0.72401 0.59839 0.85969 0.91664 0.88533 0.02548 0.24251 0.12424 1.17427 0.81424 0.72216 0.61702 0.85291 0.92383 0.88942 0.03277 0.16407 0.14095 1.17428 0.81417 0.71415 0.79175 0.91691 0.82846 0.92407 0.21123 0.12511 0.22821 1.17428 0.81417 0.71784 0.77573 0.84056 0.94411 0.88327 0.08276 0.31440 0.15947 1.17427 0.81421 0.72091 0.75905 0.89712 0.91794 0.86575 0.14514 0.22433 0.17048 1.17428 0.81419 0.72162 0.76213 0.86709 0.88639 0.92560 0.19582 0.12405 0.23306 1.17440 0.81431 0.74824 0.55391 0.82906 0.93558 0.82898 0.07050 0.19290 0.13138 1.17444 0.81426 0.75048 0.56516 0.81489 0.87716 0.89327 0.14253 0.06866 0.17270 0.50989 0.27232 0.51424 0.29811 0.51193 0.27536 0.51368 0.27335 0.51112 0.27626 0.51093 0.27505 0.50655 0.23331 0.51133 0.22691 0.51132 0.22969 0.51148 0.23253 0.50218 0.21693 0.50884 0.24845 0.50570 0.22443 0.50859 0.23966 0.51750 0.28378 0.51370 0.26450 0.51509 0.25916 0.51566 0.27571 0.48510 0.17556 0.49668 0.16791 -1.7419 2.4611 1.2486 3.2635 -109.2768 -101.0868 -98.7767 6.2240 0.0636 -7.2419 -6.2300 1.9599 4.2701 6.2240 0.0636 -7.2419 -325.3948 2.2084 24.3903 13.0907 90.5448 62.5045 20.1273 0.4790 12.3986 15.7064 -9382.9740 -817.8974 -423.5643 505.4440 -107.9266 171.8461 -65.5276 127.1506 -62.4801 -1884.9552 -1579.8655 -201.6056 -178.7765 25.3587 30.5024 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 0 204.22509999999988 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.397030 0.000000 3.193110 10.341427 0.000000 9.477105 4.188691 12.514408 0.000000 3.401835 4.240089 6.392872 7.064950 0.000000 2.887888 5.376846 5.390271 8.498190 1.544581 0.000000 4.771426 2.815116 7.658529 6.175287 1.547372 2.567784 0.000000 1.903548 6.759068 4.181991 9.529691 2.583732 1.539034 3.954895 0.000000 5.697221 1.900521 8.766979 4.739710 2.558219 3.936254 1.537806 5.141416 0.000000 1.902341 8.057669 2.484265 10.343702 4.455698 3.555078 5.495302 2.916833 6.622201 0.000000 8.422536 1.894340 11.501773 2.488999 5.445657 6.805655 4.287859 8.026948 2.891636 9.276766 0.000000 2.851244 9.352920 1.461599 11.828703 5.579126 4.421019 6.684448 3.487720 7.917057 1.536975 10.657852 0.000000 8.487727 2.854154 11.493268 1.474356 5.926169 7.282938 4.890397 8.423597 3.552197 9.230679 1.536920 10.698933 0.000000 2.919545 4.566818 6.052728 6.780525 1.108085 2.173068 2.187787 2.792335 2.795515 4.078211 5.522083 5.366059 5.730435 0.000000 3.816884 4.545070 6.819458 7.215542 1.109861 2.179064 2.185955 2.836037 2.793743 5.168797 5.562519 6.160503 6.205934 1.780458 0.000000 3.848209 5.478935 6.050040 8.956440 2.180335 1.110710 2.821620 2.158471 4.243706 4.406584 7.033565 5.033570 7.706693 3.089974 2.509400 0.000000 3.054981 5.430563 5.253912 8.579243 2.181300 1.108876 2.767085 2.179873 4.206423 3.122994 6.953979 4.089805 7.288212 2.553721 3.094709 1.774490 0.000000 5.422668 2.948260 8.151654 6.763542 2.186045 2.802891 1.108719 4.255543 2.174573 6.082857 4.605119 7.112087 5.464426 3.102891 2.540490 2.600968 3.080747 0.000000 4.833245 2.978506 7.523084 6.294145 2.182964 2.798286 1.108021 4.226633 2.172401 5.189326 4.552774 6.437716 4.914595 2.539025 3.099817 3.165085 2.537988 1.779338 0.000000 2.424682 6.977402 4.712380 9.607202 2.799218 2.197273 4.265462 1.104439 5.262411 3.833820 8.106945 4.291165 8.599225 3.051938 2.603444 2.578464 3.106556 4.506349 4.778936 0.000000 2.469738 7.576161 3.773159 10.541787 3.540975 2.201684 4.764594 1.104105 6.071689 2.900407 8.959926 2.988929 9.386466 3.836647 3.808269 2.460600 2.571150 4.909249 4.932055 1.786507 0.000000 5.988151 2.472872 9.117892 4.921580 2.820122 4.258759 2.193511 5.310046 1.104694 7.152077 3.059925 8.370551 3.961724 3.151168 2.600633 4.454249 4.772624 2.543827 3.100389 5.200418 6.268810 0.000000 5.479114 2.481497 8.573542 4.246050 2.835193 4.264264 2.189111 5.304285 1.104284 6.414794 2.966603 7.812317 3.141978 2.620600 3.179037 4.811582 4.439376 3.098247 2.517812 5.463974 6.300044 1.799296 0.000000 2.421631 8.399204 2.734914 10.299741 5.054416 4.398955 6.020455 3.844947 6.990854 1.102966 9.481414 2.185054 9.256254 4.470585 5.805150 5.339576 3.910276 6.737224 5.629270 4.684819 3.962395 7.579005 6.617999 0.000000 2.488753 7.373646 3.449865 9.922299 4.083208 3.105111 4.879891 2.946155 6.107574 1.104148 8.721650 2.205702 8.715995 3.854189 4.946496 3.889504 2.385501 5.405193 4.429203 4.007202 2.934517 6.743385 5.987814 1.797497 0.000000 8.246252 2.476810 11.400243 2.710549 5.285203 6.737099 4.349765 7.834481 2.846149 9.305932 1.103595 10.657074 2.186084 5.353222 5.194754 6.966212 7.051114 4.675059 4.846779 7.768408 8.813948 2.627406 2.926019 9.540521 8.853142 0.000000 9.441613 2.433914 12.501465 2.828912 6.359062 7.658841 5.106180 8.939333 3.809822 10.253705 1.104990 11.610465 2.196981 6.533217 6.443560 7.776854 7.795658 5.243493 5.350194 9.012650 9.833116 3.903419 4.029003 10.488807 9.646515 1.790592 0.000000 3.092507 9.237118 2.130927 12.015625 5.386682 4.050140 6.493146 3.084618 7.823129 2.187606 10.641912 1.112398 10.840415 5.390402 5.879923 4.447883 3.838704 6.759201 6.339553 3.849455 2.293549 8.205953 7.871087 3.106647 2.538790 10.615482 11.549426 0.000000 3.833573 9.913413 2.053273 12.416719 6.380275 5.188977 7.338752 4.449063 8.604920 2.177320 11.271641 1.104394 11.249296 6.170851 7.058517 5.752682 4.671316 7.749113 6.952149 5.323954 3.894885 9.150869 8.488073 2.523980 2.562935 11.359380 12.201419 1.794228 0.000000 7.564485 3.042561 10.550272 2.048329 5.266837 6.630614 4.426408 7.666504 3.157059 8.327144 2.184939 9.817259 1.102012 4.910867 5.604220 7.182373 6.625371 5.183756 4.421765 7.862559 8.654157 3.659794 2.450675 8.295817 7.882435 2.550254 3.109824 10.022683 10.380477 0.000000 8.902265 3.052201 11.786801 2.146397 6.392364 7.621027 5.225333 8.844244 4.088203 9.433874 2.184528 10.904958 1.109330 6.222567 6.817144 8.026434 7.475437 5.754046 5.032899 9.138862 9.745258 4.687120 3.737151 9.428943 8.828167 3.104200 2.527941 11.067677 11.359323 1.792264 0.000000 2.611266 9.963200 0.997063 12.017371 5.905338 5.040500 7.273786 3.704356 8.293242 2.560946 11.032484 1.992149 11.056201 5.527712 6.213576 5.742539 5.085830 7.797043 7.262972 4.059904 3.467443 8.551504 8.085492 2.862592 3.597007 10.848200 12.049315 2.462917 2.865641 10.103068 11.434251 0.000000 10.352549 4.504646 13.397579 0.990683 7.791215 9.206400 6.788381 10.306795 5.355876 11.189640 2.731456 12.665092 2.028141 7.596927 7.922517 9.585485 9.280334 7.263068 6.903346 10.382175 11.298681 5.502765 5.007427 11.176235 10.717296 3.055757 2.666277 12.814992 13.237269 2.880561 2.397535 12.913405 0.000000 1.2976434 0.1314865 0.1252795 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 6525 LenP2D= 19927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1300.33026701049 -1300.38683624101 -0.056569230522 -1300.64988413598 -0.263047894975 -1300.65153901009 -0.001654874105 -1300.66209307675 -0.010554066661 -1300.66229439992 -0.000201323169 -1300.66230121020 -0.000006810283 -1300.66253828243 -0.000237072225 -1300.66253839121 -0.000000108781 -1300.66253841084 -0.000000019630 -1300.66253848390 -0.000000073059 -1300.66253848558 -0.000000001685 -1300.66253848565 -0.000000000073 -1300.66253848566 -0.000000000005 -1300.66253849 14 1.296660814818e+03 -5.030177594822e+03 1.452356683561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85307927e-01 9.68288042e-01 4.91223418e-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 16 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005832736 -0.015816355 -0.041761607 0.000953462 0.019057869 0.030161727 0.020077354 -0.012417989 -0.011608212 -0.011694616 -0.015223252 -0.020919443 -0.000643250 -0.002569125 0.001701280 -0.004460051 0.006473880 0.004198299 0.007761833 0.000376543 -0.001180741 0.005177733 0.022198722 0.007054341 0.005148380 -0.003991404 -0.012588461 0.000972139 -0.011712357 0.023703612 -0.013171709 -0.002535758 -0.008443312 0.008037163 -0.003953004 0.014117110 0.000513714 -0.007195897 -0.003392374 0.000840332 0.000707940 0.001333895 0.000132999 0.002670741 -0.000310999 -0.000456515 -0.000033584 -0.001312689 0.000249086 -0.000761354 -0.000555378 -0.001422304 -0.000454258 -0.001547682 -0.001137756 -0.000788857 -0.001715188 -0.000506447 -0.002639984 0.002546823 0.000916715 -0.000604266 0.000164438 0.000752696 0.001857050 0.000620216 0.001735804 -0.000780503 0.001447114 0.002176268 0.005531402 -0.000190449 -0.000879512 0.001669421 0.000428478 0.002433793 -0.002063537 0.000839797 0.000782611 -0.002350504 0.001228471 -0.005286618 0.004173576 0.005246673 -0.005536021 0.004248805 0.001228718 0.002196173 0.005746738 0.005815820 0.005971970 0.003691479 0.005035015 -0.005298241 0.003788745 -0.005682837 -0.010504449 0.003699076 0.004337548 0.041761607 0.008766430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.67894277540 -1300.67923592349 -0.000293148091 -1300.67922121823 0.000014705261 -1300.67924352429 -0.000022306060 -1300.67929726234 -0.000053738051 -1300.67929732193 -0.000000059595 -1300.67929743179 -0.000000109857 -1300.67929749975 -0.000000067953 -1300.67929750379 -0.000000004042 -1300.67929750394 -0.000000000152 -1300.67929750394 -0.000000000005 -1300.67929750 11 1.295915019997e+03 -4.984985488378e+03 1.430189406406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085038 -88.074110 -18.764016 -18.751705 -9.950597 -9.949353 -9.935410 -9.933575 -9.926921 -9.926204 -9.910931 -9.905128 -9.901107 -7.685684 -7.674793 -5.708876 -5.704147 -5.698268 -5.695080 -5.693638 -5.683510 -0.928535 -0.922037 -0.754356 -0.739141 -0.716450 -0.691583 -0.653738 -0.622034 -0.592784 -0.563602 -0.541827 -0.525863 -0.515310 -0.456903 -0.452240 -0.438381 -0.418449 -0.415908 -0.412946 -0.394545 -0.392746 -0.380323 -0.376408 -0.364568 -0.358298 -0.345771 -0.336723 -0.331269 -0.309637 -0.305497 -0.298257 -0.293036 -0.283034 -0.278196 -0.267722 -0.267294 -0.225880 -0.217920 -0.201601 -0.188174 -0.002258 0.002215 0.008162 0.013642 0.052948 0.057525 0.070784 0.079027 0.084202 0.101628 0.103065 0.107907 0.121226 0.125452 0.129097 0.132148 0.141239 0.147992 0.149059 0.159398 0.167291 0.168328 0.181644 0.187005 0.190951 0.196835 0.203721 0.208677 0.213830 0.220860 0.231839 0.241325 0.253871 0.254714 0.270227 0.285665 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17.472712 17.460488 17.473863 2.545434 2.516902 1.476645 1.648685 1.607535 1.492709 1.685304 1.903578 1.667701 1.477979 1.594043 1.479859 1.617688 1.409028 1.302871 0.900855 1.126438 1.196624 1.182374 1.272333 1.140406 1.272507 1.383376 1.234318 1.262647 1.212095 1.337090 1.284624 1.390411 1.307596 1.598595 1.107455 1.910526 1.924520 1.837490 1.800562 2.250892 2.163737 1.938836 1.877637 1.875246 1.952418 2.092233 2.043643 1.424869 1.596918 1.208481 1.165282 1.168858 1.197752 1.096471 1.135450 1.626787 1.224431 1.219465 1.146175 1.579292 1.279583 1.063112 1.413407 1.290025 1.286913 1.238400 1.347678 1.294691 1.385371 1.307353 1.469388 1.456962 1.450668 1.568032 1.583689 1.274521 1.453460 1.255133 1.241062 1.207619 1.234610 1.368568 1.513403 1.472113 1.577391 1.515949 1.870675 1.534522 1.748712 1.871707 1.586741 1.856229 2.105653 2.424090 2.382936 1.866859 1.790721 2.276751 2.593712 2.041416 2.217467 2.363659 2.510222 2.475279 2.668505 2.535198 2.564039 2.463151 2.571207 2.785346 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22734 0.97795 1.00835 1.07079 0.87182 1.80727 1.79153 1.79596 0.21002 0.21236 0.21192 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AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223140 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H20O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.22509999999988 0 1 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1376.inp" -scrdir="/scratch/" chk=000223140-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223140 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 32 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000054 0.080339 0.029986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.925839e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.2017972408 186 416 186 61 61 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 33 33 33 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 0 204.22509999999988 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.397029 0.000000 3.193110 10.341426 0.000000 9.477105 4.188691 12.514408 0.000000 3.401834 4.240088 6.392871 7.064951 0.000000 2.887888 5.376846 5.390271 8.498190 1.544581 0.000000 4.771426 2.815116 7.658529 6.175287 1.547373 2.567785 0.000000 1.903548 6.759068 4.181991 9.529691 2.583731 1.539033 3.954895 0.000000 5.697221 1.900520 8.766978 4.739710 2.558220 3.936254 1.537806 5.141416 0.000000 1.902341 8.057669 2.484265 10.343702 4.455697 3.555078 5.495302 2.916832 6.622201 0.000000 8.422536 1.894341 11.501773 2.488999 5.445658 6.805656 4.287859 8.026948 2.891637 9.276766 0.000000 2.851244 9.352919 1.461599 11.828703 5.579125 4.421019 6.684448 3.487719 7.917057 1.536975 10.657852 0.000000 8.487726 2.854154 11.493267 1.474356 5.926170 7.282938 4.890397 8.423597 3.552197 9.230678 1.536919 10.698932 0.000000 2.919546 4.566817 6.052729 6.780525 1.108085 2.173068 2.187786 2.792335 2.795514 4.078211 5.522083 5.366059 5.730434 0.000000 3.816884 4.545069 6.819458 7.215542 1.109861 2.179063 2.185955 2.836037 2.793743 5.168797 5.562519 6.160503 6.205934 1.780458 0.000000 3.848210 5.478935 6.050040 8.956441 2.180335 1.110710 2.821621 2.158472 4.243706 4.406584 7.033566 5.033570 7.706693 3.089974 2.509400 0.000000 3.054981 5.430562 5.253912 8.579244 2.181300 1.108877 2.767086 2.179872 4.206424 3.122993 6.953980 4.089804 7.288212 2.553721 3.094709 1.774490 0.000000 5.422668 2.948260 8.151655 6.763542 2.186045 2.802891 1.108719 4.255543 2.174573 6.082857 4.605119 7.112087 5.464426 3.102891 2.540490 2.600968 3.080748 0.000000 4.833244 2.978506 7.523083 6.294146 2.182964 2.798286 1.108021 4.226633 2.172402 5.189326 4.552774 6.437715 4.914596 2.539024 3.099817 3.165085 2.537988 1.779338 0.000000 2.424682 6.977401 4.712379 9.607202 2.799217 2.197272 4.265463 1.104439 5.262411 3.833819 8.106946 4.291164 8.599225 3.051938 2.603444 2.578464 3.106556 4.506349 4.778935 0.000000 2.469739 7.576161 3.773159 10.541787 3.540974 2.201684 4.764594 1.104104 6.071689 2.900406 8.959926 2.988929 9.386466 3.836647 3.808269 2.460599 2.571150 4.909249 4.932055 1.786507 0.000000 5.988151 2.472871 9.117891 4.921581 2.820122 4.258759 2.193511 5.310046 1.104694 7.152076 3.059926 8.370550 3.961724 3.151167 2.600633 4.454249 4.772624 2.543827 3.100389 5.200418 6.268809 0.000000 5.479114 2.481497 8.573541 4.246050 2.835193 4.264264 2.189111 5.304285 1.104284 6.414793 2.966604 7.812317 3.141978 2.620599 3.179037 4.811583 4.439376 3.098248 2.517812 5.463973 6.300044 1.799296 0.000000 2.421631 8.399203 2.734913 10.299741 5.054416 4.398956 6.020455 3.844947 6.990854 1.102966 9.481414 2.185053 9.256254 4.470585 5.805150 5.339576 3.910275 6.737225 5.629270 4.684818 3.962395 7.579005 6.617999 0.000000 2.488752 7.373645 3.449865 9.922299 4.083207 3.105111 4.879891 2.946154 6.107574 1.104148 8.721650 2.205702 8.715995 3.854189 4.946496 3.889504 2.385500 5.405194 4.429203 4.007201 2.934517 6.743384 5.987813 1.797497 0.000000 8.246252 2.476810 11.400243 2.710549 5.285204 6.737099 4.349765 7.834482 2.846149 9.305933 1.103595 10.657074 2.186084 5.353221 5.194755 6.966212 7.051115 4.675059 4.846780 7.768409 8.813948 2.627407 2.926019 9.540522 8.853142 0.000000 9.441613 2.433914 12.501464 2.828912 6.359063 7.658841 5.106179 8.939333 3.809822 10.253705 1.104990 11.610464 2.196981 6.533217 6.443560 7.776854 7.795659 5.243493 5.350194 9.012650 9.833116 3.903419 4.029003 10.488807 9.646515 1.790592 0.000000 3.092507 9.237118 2.130927 12.015626 5.386682 4.050140 6.493147 3.084617 7.823129 2.187606 10.641913 1.112399 10.840414 5.390402 5.879923 4.447883 3.838704 6.759201 6.339553 3.849454 2.293549 8.205953 7.871087 3.106647 2.538790 10.615482 11.549426 0.000000 3.833574 9.913412 2.053273 12.416720 6.380275 5.188977 7.338753 4.449063 8.604920 2.177321 11.271642 1.104394 11.249297 6.170851 7.058517 5.752683 4.671316 7.749114 6.952149 5.323954 3.894885 9.150869 8.488073 2.523981 2.562936 11.359381 12.201420 1.794228 0.000000 7.564485 3.042560 10.550272 2.048329 5.266838 6.630614 4.426409 7.666505 3.157059 8.327144 2.184938 9.817259 1.102011 4.910867 5.604220 7.182374 6.625371 5.183757 4.421766 7.862559 8.654157 3.659794 2.450675 8.295817 7.882435 2.550254 3.109823 10.022683 10.380478 0.000000 8.902264 3.052201 11.786801 2.146397 6.392365 7.621028 5.225333 8.844244 4.088203 9.433874 2.184527 10.904958 1.109330 6.222567 6.817144 8.026434 7.475437 5.754047 5.032900 9.138862 9.745259 4.687120 3.737151 9.428944 8.828167 3.104200 2.527940 11.067677 11.359323 1.792264 0.000000 2.611266 9.963200 0.997063 12.017372 5.905338 5.040501 7.273786 3.704356 8.293242 2.560946 11.032485 1.992150 11.056201 5.527713 6.213576 5.742539 5.085830 7.797043 7.262972 4.059903 3.467443 8.551504 8.085492 2.862592 3.597007 10.848200 12.049316 2.462918 2.865642 10.103068 11.434251 0.000000 10.352549 4.504647 13.397579 0.990683 7.791215 9.206401 6.788381 10.306795 5.355876 11.189641 2.731456 12.665092 2.028142 7.596926 7.922518 9.585486 9.280335 7.263069 6.903347 10.382175 11.298681 5.502766 5.007428 11.176235 10.717296 3.055757 2.666277 12.814993 13.237269 2.880560 2.397536 12.913406 0.000000 C9H20O2S2 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 0 204.22509999999988 AuxInfo=1/0/N:5,6,7,12,13,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33SSOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1;s2;s3s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2976434 0.1314865 0.1252795 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 6525 LenP2D= 19927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 173 173 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1300.35355404989 -1300.39111052246 -0.037556472566 -1300.66368081135 -0.272570288898 -1300.66751394110 -0.003833129749 -1300.67877322181 -0.011259280708 -1300.67926972480 -0.000496502991 -1300.67927888751 -0.000009162704 -1300.67928161079 -0.000002723284 -1300.67930337744 -0.000021766651 -1300.67930354281 -0.000000165366 -1300.67930353579 0.000000007012 -1300.67930363087 -0.000000095077 -1300.67930363162 -0.000000000753 -1300.67930363170 -0.000000000079 -1300.67930363170 -0.000000000001 -1300.67930363 15 1.295914977497e+03 -4.984985675955e+03 1.430189597586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511369. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.63D-15 1.00D-09 XBig12= 1.63D+02 3.58D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.63D-15 1.00D-09 XBig12= 1.67D+01 6.60D-01. 99 vectors produced by pass 2 Test12= 7.63D-15 1.00D-09 XBig12= 7.13D-02 2.36D-02. 99 vectors produced by pass 3 Test12= 7.63D-15 1.00D-09 XBig12= 1.34D-05 3.24D-04. 45 vectors produced by pass 4 Test12= 7.63D-15 1.00D-09 XBig12= 5.37D-10 2.51D-06. 4 vectors produced by pass 5 Test12= 7.63D-15 1.00D-09 XBig12= 2.50D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.930 0.039 125.361 -6.080 -2.647 117.542 246.149 -2.597 218.303 -11.696 -14.564 211.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1204.600S Sun Dec 3 22:01:28 2017 -88.08504 -88.07409 -18.76401 -18.75171 -9.95059 -9.94936 -9.93541 -9.93357 -9.92692 -9.92620 -9.91093 -9.90513 -9.90111 -7.68569 -7.67478 -5.70888 -5.70415 -5.69825 -5.69508 -5.69363 -5.68350 -0.92853 -0.92204 -0.75436 -0.73914 -0.71645 -0.69158 -0.65374 -0.62203 -0.59278 -0.56360 -0.54183 -0.52586 -0.51531 -0.45690 -0.45224 -0.43838 -0.41845 -0.41591 -0.41294 -0.39454 -0.39275 -0.38032 -0.37641 -0.36457 -0.35830 -0.34577 -0.33672 -0.33127 -0.30964 -0.30550 -0.29826 -0.29304 -0.28303 -0.27820 -0.26772 -0.26729 -0.22588 -0.21792 -0.20161 -0.18816 -0.00225 0.00222 0.00816 0.01365 0.05295 0.05753 0.07078 0.07903 0.08421 0.10163 0.10308 0.10791 0.12123 0.12546 0.12910 0.13215 0.14124 0.14799 0.14906 0.15940 0.16729 0.16833 0.18164 0.18701 0.19095 0.19684 0.20372 0.20868 0.21383 0.22087 0.23184 0.24133 0.25388 0.25472 0.27022 0.28567 0.28605 0.29059 0.29827 0.30124 0.30620 0.31631 0.32248 0.33337 0.34001 0.34180 0.34925 0.36306 0.38232 0.39728 0.40510 0.42742 0.43162 0.45734 0.46622 0.47225 0.49033 0.49718 0.53592 0.55961 0.59557 0.61831 0.63703 0.64365 0.66319 0.68147 0.69228 0.74589 0.74733 0.77068 0.79056 0.82242 0.84002 0.85108 0.87463 0.88461 0.89998 0.91966 0.92380 0.94803 0.95692 0.97037 0.99376 1.00769 1.01067 1.01719 1.03492 1.06286 1.08477 1.09185 1.10784 1.12099 1.12815 1.15175 1.16218 1.18794 1.20573 1.21907 1.25320 1.25576 1.31209 1.44986 1.60696 1.62282 5.14924 5.15318 5.16053 5.18133 5.24604 5.27309 7.39733 7.42614 22.45870 22.46367 22.47880 22.55294 22.59279 22.60334 22.61958 22.65293 22.66640 41.46699 41.48124 191.63404 191.66731 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 S S O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.124098 0.148226 -0.432612 -0.439802 -0.327185 -0.347419 -0.327130 -0.678558 -0.677123 -0.654332 -0.659824 -0.264145 -0.267937 0.214729 0.186329 0.211644 0.208279 0.207619 0.210991 0.253477 0.255147 0.255182 0.251313 0.274491 0.241831 0.264830 0.245566 0.190457 0.225671 0.226481 0.206914 0.336982 0.335808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C C C C C C C 0.124098 0.148226 -0.095629 -0.103994 0.073874 0.072504 0.091481 -0.169935 -0.170628 -0.138010 -0.149428 0.151983 0.165457 0.00000 7.97171463e-01 -1.05235762e+00 2.43802106e-01 1.86929546e+02 3.91354025e-02 1.25360820e+02 -6.08028052e+00 -2.64746617e+00 1.17541919e+02 -14.4347 -7.6714 -0.0011 0.0015 0.0031 1.9679 10.1260 20.0339 30.2228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.3138 19.9781 29.5459 40.5629 57.3453 70.3849 81.2758 101.7373 111.5366 132.2451 155.0357 175.9965 195.1879 228.2088 243.3426 299.6245 319.5885 326.8455 353.1549 385.7130 453.9723 470.3796 488.4828 587.3959 619.6050 688.7434 704.6596 741.8209 771.4396 779.6327 809.3185 833.9828 894.7480 917.8132 941.6974 978.8627 995.7544 1011.2606 1036.7741 1040.6635 1044.4012 1052.3230 1064.3510 1078.6474 1105.4670 1112.6136 1154.7352 1176.9176 1183.6875 1225.6418 1229.0957 1239.5478 1266.3919 1275.0060 1279.0339 1287.6870 1290.9220 1296.8744 1316.1198 1323.7125 1339.8025 1357.9309 1371.0126 1377.8957 1420.0120 1441.6188 1442.7343 1452.8132 1457.0759 1469.7909 1470.1457 1470.8657 1484.2405 2943.1796 2959.9206 2966.7112 2978.3298 2983.4927 3003.6428 3004.9932 3016.0027 3017.1835 3022.3861 3024.1096 3045.8107 3057.9651 3076.9593 3080.2801 3084.8298 3100.6368 3102.1499 3458.8285 3562.6033 5.4126 4.9756 4.5214 6.0173 2.4168 5.1381 1.7871 2.9073 4.0055 2.0919 3.2590 3.2504 3.3566 3.4432 2.8862 2.9545 1.9423 1.3312 3.6633 5.6978 2.3202 2.5875 1.2852 3.5490 4.6868 4.0456 5.6512 1.1044 1.2141 1.2505 1.7433 1.8124 1.3805 2.0191 4.6202 2.5802 1.5509 1.7016 2.5795 2.3809 3.3853 2.1949 2.1182 1.8782 1.3470 1.1424 1.1333 1.2770 1.2074 1.2771 1.3112 1.2368 1.2430 1.1750 1.2436 1.2057 1.0866 1.1530 1.2512 1.2040 1.3997 1.5942 1.1827 1.2091 1.1002 1.0875 1.0851 1.0867 1.0807 1.0816 1.0758 1.0841 1.0986 1.0691 1.0600 1.0607 1.0601 1.0671 1.0720 1.0732 1.0738 1.0586 1.0634 1.0881 1.1044 1.0927 1.0986 1.1088 1.1055 1.1057 1.1053 1.0648 1.0663 0.0000 0.0012 0.0023 0.0058 0.0047 0.0150 0.0070 0.0177 0.0294 0.0216 0.0462 0.0593 0.0753 0.1057 0.1007 0.1563 0.1169 0.0838 0.2692 0.4994 0.2817 0.3373 0.1807 0.7215 1.0601 1.1307 1.6533 0.3581 0.4257 0.4478 0.6728 0.7427 0.6512 1.0021 2.4140 1.4566 0.9060 1.0253 1.6336 1.5192 2.1756 1.4321 1.4138 1.2875 0.9699 0.8332 0.8904 1.0421 0.9967 1.1303 1.1671 1.1196 1.1745 1.1254 1.1987 1.1779 1.0669 1.1426 1.2769 1.2430 1.4803 1.7320 1.3099 1.3525 1.3070 1.3316 1.3308 1.3513 1.3519 1.3766 1.3699 1.3818 1.4259 5.4562 5.4716 5.5005 5.5402 5.5962 5.6983 5.7096 5.7548 5.6776 5.7233 5.8627 6.0363 6.0202 6.1280 6.1987 6.1985 6.2630 6.2671 7.5055 7.9741 0.0873 0.2552 1.3339 2.4923 0.3359 1.1759 6.4873 2.4480 4.2293 0.6489 0.6513 6.2686 4.2164 2.4526 0.3550 3.1980 27.2002 145.5907 6.0559 3.2031 8.3058 26.7155 107.9550 7.5541 5.8966 3.3995 13.9131 14.8569 5.1685 4.9569 1.8869 3.1628 4.3233 66.9271 121.3374 5.0763 2.8185 6.1342 50.6311 2.4405 22.5002 10.0437 2.7946 1.6601 8.3521 21.3626 33.0021 13.7906 6.3020 7.4924 4.5233 1.1368 5.7944 2.5141 4.3598 16.8166 1.3138 21.8265 14.7586 22.2148 6.9491 4.3801 14.7179 51.0967 15.4178 7.4243 8.0117 2.8629 5.2936 5.0201 1.4963 7.6357 14.5978 66.0406 14.3145 16.0581 32.1366 40.9578 12.3858 30.5649 15.9546 28.4906 24.0365 10.8036 50.4980 34.9440 5.1660 46.1823 18.2096 34.3148 12.2304 17.7196 9.9481 16 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.06 0.03 -0.07 0.10 0.15 -0.02 -0.11 0.07 0.16 -0.17 -0.17 0.00 0.09 -0.05 -0.02 0.02 -0.15 -0.03 0.05 -0.02 0.00 0.08 -0.15 -0.01 0.09 0.07 -0.01 -0.11 0.04 0.02 -0.08 0.08 0.01 -0.15 0.01 0.08 -0.01 -0.11 -0.02 0.09 0.02 0.05 0.16 -0.07 -0.01 0.02 -0.25 -0.05 -0.09 -0.12 -0.03 0.05 -0.07 -0.08 0.00 -0.01 0.04 0.20 -0.16 0.00 0.03 -0.23 0.06 0.11 0.07 -0.04 0.09 0.08 -0.04 -0.13 0.13 0.02 -0.15 -0.01 0.07 -0.21 0.07 -0.02 -0.11 0.19 0.04 -0.13 -0.08 0.01 -0.25 0.02 0.12 0.02 -0.22 0.02 0.12 -0.10 -0.02 -0.01 0.08 0.14 -0.20 -0.08 0.08 0.00 -0.02 -0.05 0.02 0.10 0.12 0.14 0.13 -0.19 0.07 -0.05 0.00 -0.11 -0.10 -0.02 -0.09 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