Gaussian 09 GINC-KIMIK2027 CBGUSER 000162060 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11057.inp" -scrdir="/scratch/" chk=000162060.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162060 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 5 27 8 4 5 8 13 6 14 15 9 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 28 29 30 1.4279 0.9724 1.2246 1.5299 1.5154 1.5149 1.0956 1.5233 1.0946 1.0964 1.5324 1.0966 1.5234 1.097 1.0939 1.508 1.092 1.0937 1.529 1.098 1.0975 1.5292 1.0965 1.0949 1.5204 1.0964 1.0962 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 4 4 4 5 5 8 3 3 3 6 6 14 1 1 1 3 3 9 4 4 4 7 7 17 6 6 6 8 8 19 2 2 3 5 5 5 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 5 8 13 8 13 13 6 14 15 14 15 15 3 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 107.5879 112.9864 101.2593 110.3587 113.011 112.2645 106.2562 104.1174 111.9207 112.4653 111.4135 109.188 107.7388 108.3811 108.4863 107.0361 113.7001 109.5306 109.4832 104.4095 109.9325 112.3751 110.0695 112.1027 107.936 101.9873 111.881 111.3952 111.3634 108.9199 110.9488 124.4253 123.5735 112.0011 113.5036 108.727 109.7853 109.4294 110.0469 104.9905 111.2254 109.665 110.4805 109.9188 108.095 107.3673 111.5028 109.9025 109.8347 109.0564 109.2071 107.2352 110.9856 111.0242 110.2633 108.3092 108.0893 108.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 9 16 6 14 15 6 14 15 6 14 15 1 9 16 1 9 16 1 9 16 2 7 2 7 2 7 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 2 3 2 3 2 3 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 177.5299 -58.5733 59.478 -154.4708 85.064 -36.3888 -33.3124 -153.7776 84.7696 78.9172 -41.5481 -163.0008 58.0486 -62.6662 174.5002 -56.1927 -176.9075 60.2589 -176.3589 62.9263 -59.9073 -165.6924 14.2025 -44.5513 135.3437 78.9956 -101.1094 41.5646 -76.4733 163.2927 162.3701 44.3322 -75.9018 -78.7486 163.2135 42.9795 -178.6389 59.3255 -55.0179 -57.9832 179.9812 65.6378 64.8764 -57.1592 -171.5026 -31.2428 -150.3592 84.8098 86.7012 -32.4151 -157.2462 -153.1505 87.7332 -37.0979 -169.6711 10.4329 -50.1891 129.9149 72.4888 -107.4073 178.5692 -59.6338 58.5204 -59.7864 62.0107 -179.8352 55.0912 176.8882 -64.9576 -178.7216 -57.6675 60.0802 59.6292 -179.3168 -61.569 -57.2694 63.7846 -178.4676 -60.0838 60.4392 -179.8266 178.3699 -61.107 58.6272 61.4792 -177.9978 -58.2636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 29226 LenC2= 5534 LenP2D= 18799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00277 0.00367 0.00380 0.00496 0.00538 0.00600 0.01136 0.01594 0.02477 0.03438 0.03522 0.03561 0.03648 0.04156 0.04341 0.04418 0.04683 0.04798 0.04841 0.04881 0.05266 0.05534 0.05550 0.05612 0.05746 0.06119 0.06595 0.06772 0.07017 0.07199 0.07673 0.08379 0.08399 0.08421 0.08497 0.09593 0.10824 0.12196 0.12264 0.12410 0.14183 0.15973 0.16000 0.16007 0.16262 0.17444 0.19307 0.19730 0.20783 0.21684 0.21936 0.22963 0.24824 0.27278 0.28271 0.28925 0.29207 0.29500 0.29855 0.30664 0.30915 0.31888 0.32670 0.33568 0.33937 0.33992 0.34031 0.34073 0.34097 0.34117 0.34154 0.34204 0.34256 0.34277 0.34289 0.34312 0.34361 0.34388 0.34581 0.35114 0.40393 0.52820 0.92755 RFO step: Lambda=-4.25205412D-08. 1 2 0.00073990 0.00000041 0.00000044 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.80395 1.87005 2.37023 2.93036 2.91177 2.92536 2.09809 2.94487 2.08578 2.08728 2.91615 2.10270 2.92576 2.09229 2.08503 2.89294 2.08435 2.09644 2.92196 2.10029 2.09283 2.92168 2.09843 2.09605 2.91718 2.09590 2.09606 2.09075 2.09083 2.08891 1.89937 2.03078 1.82813 1.92718 1.93253 1.88213 1.85571 1.82590 1.97109 1.89907 1.95760 1.91870 1.89030 1.82975 1.93176 1.90924 2.00098 1.87595 1.91279 1.81694 1.92561 1.95793 1.91821 1.96816 1.87726 1.82171 2.01655 1.93055 1.94760 1.86681 1.87580 2.17436 2.20396 1.90481 1.98910 1.88779 1.90413 1.89474 1.92495 1.85822 1.97034 1.91224 1.91855 1.90400 1.89932 1.85580 1.96932 1.90604 1.90458 1.91373 1.91209 1.85451 1.93738 1.93804 1.94544 1.87805 1.88119 1.88095 2.95382 -1.16280 0.94656 -2.59093 1.55854 -0.54097 -0.45114 -2.58486 1.59881 1.54003 -0.59370 -2.69321 0.94599 -1.17580 2.97635 -1.13820 3.02319 0.89215 3.12141 0.99961 -1.13142 -3.05089 0.10226 -0.84854 2.30461 1.19138 -1.93865 0.63532 -1.42188 2.76865 2.77783 0.72063 -1.37202 -1.40113 2.82486 0.73221 3.07202 0.96320 -1.05134 -1.14612 3.02824 1.01371 0.96477 -1.14406 3.12459 -0.56427 -2.70961 1.43791 1.49802 -0.64732 -2.78298 -2.69085 1.44700 -0.68866 -2.84119 0.28860 -0.65157 2.47822 1.39532 -1.75807 -3.01750 -0.89183 1.14147 -0.91256 1.21311 -3.03677 1.11715 -3.04036 -1.00706 -3.12548 -0.99248 1.02786 1.02740 -3.12279 -1.10246 -0.99045 1.14254 -3.12031 -1.04314 1.04528 -3.14045 3.11138 -1.08339 1.01407 1.08248 -3.11229 -1.01483 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00006 0.00000 0.00004 0.00011 -0.00006 -0.00006 0.00006 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00011 0.00004 0.00000 -0.00009 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00007 0.00019 0.00004 0.00018 -0.00013 -0.00013 -0.00017 0.00003 -0.00003 -0.00018 0.00015 -0.00009 0.00010 -0.00002 -0.00009 0.00013 0.00017 -0.00019 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0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00009 0.00015 0.00002 -0.00005 0.00003 -0.00007 0.00006 0.00006 -0.00013 0.00039 -0.00025 -0.00019 0.00001 0.00001 0.00000 -0.00011 0.00019 -0.00002 -0.00005 0.00005 -0.00007 0.00006 -0.00004 -0.00005 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00081 -0.00075 -0.00068 -0.00016 -0.00034 -0.00031 -0.00016 -0.00035 -0.00031 -0.00031 -0.00049 -0.00046 -0.00002 0.00019 0.00009 -0.00009 0.00012 0.00002 0.00029 0.00049 0.00039 -0.00028 -0.00012 -0.00013 0.00003 -0.00043 -0.00027 0.00037 0.00040 0.00035 0.00048 0.00050 0.00046 0.00051 0.00053 0.00049 0.00103 0.00094 0.00118 0.00098 0.00089 0.00112 0.00092 0.00083 0.00107 -0.00043 -0.00040 -0.00044 -0.00044 -0.00041 -0.00044 -0.00038 -0.00035 -0.00039 0.00049 0.00033 0.00059 0.00042 0.00050 0.00034 -0.00003 -0.00003 -0.00001 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00046 -0.00042 -0.00053 -0.00060 -0.00056 -0.00066 -0.00052 -0.00048 -0.00058 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 2.80385 1.87005 2.37019 2.93022 2.91169 2.92545 2.09819 2.94472 2.08575 2.08736 2.91618 2.10272 2.92576 2.09230 2.08501 2.89301 2.08437 2.09643 2.92183 2.10030 2.09286 2.92169 2.09846 2.09607 2.91712 2.09592 2.09607 2.09076 2.09083 2.08889 1.89951 2.03094 1.82815 1.92738 1.93244 1.88203 1.85549 1.82585 1.97114 1.89901 1.95776 1.91862 1.89029 1.82976 1.93151 1.90941 2.00115 1.87576 1.91289 1.81689 1.92562 1.95791 1.91820 1.96817 1.87729 1.82162 2.01670 1.93056 1.94755 1.86683 1.87573 2.17442 2.20402 1.90468 1.98949 1.88754 1.90394 1.89476 1.92496 1.85822 1.97023 1.91243 1.91853 1.90394 1.89938 1.85573 1.96938 1.90600 1.90453 1.91375 1.91213 1.85447 1.93738 1.93803 1.94542 1.87805 1.88121 1.88097 2.95300 -1.16355 0.94588 -2.59108 1.55820 -0.54128 -0.45130 -2.58521 1.59850 1.53972 -0.59419 -2.69367 0.94598 -1.17561 2.97644 -1.13829 3.02331 0.89217 3.12170 1.00011 -1.13103 -3.05117 0.10215 -0.84868 2.30464 1.19095 -1.93892 0.63569 -1.42148 2.76900 2.77831 0.72114 -1.37156 -1.40062 2.82540 0.73270 3.07306 0.96414 -1.05016 -1.14514 3.02913 1.01483 0.96569 -1.14323 3.12566 -0.56470 -2.71001 1.43748 1.49758 -0.64773 -2.78342 -2.69123 1.44664 -0.68905 -2.84070 0.28892 -0.65098 2.47864 1.39583 -1.75773 -3.01753 -0.89186 1.14146 -0.91265 1.21302 -3.03684 1.11708 -3.04044 -1.00712 -3.12594 -0.99291 1.02733 1.02680 -3.12335 -1.10312 -0.99097 1.14206 -3.12089 -1.04314 1.04526 -3.14045 3.11138 -1.08341 1.01406 1.08250 -3.11229 -1.01482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.002718 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.277369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 5 27 8 4 5 8 13 6 14 15 9 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 28 29 30 1.4838 0.9896 1.2543 1.5507 1.5408 1.548 1.1103 1.5584 1.1037 1.1045 1.5432 1.1127 1.5482 1.1072 1.1033 1.5309 1.103 1.1094 1.5462 1.1114 1.1075 1.5461 1.1104 1.1092 1.5437 1.1091 1.1092 1.1064 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 8 3 3 3 6 6 14 1 1 1 3 3 9 4 4 4 7 7 17 6 6 6 8 8 19 2 2 3 5 5 5 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 5 8 13 8 13 13 6 14 15 14 15 15 3 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 108.8258 116.3554 104.7439 110.4191 110.726 107.8384 106.3241 104.6163 112.9353 108.8086 112.1623 109.9336 108.3065 104.8371 110.682 109.3915 114.648 107.4839 109.5946 104.1033 110.3291 112.1812 109.9051 112.767 107.5591 104.3761 115.54 110.6121 111.5892 106.9601 107.4753 124.5815 126.2774 109.1374 113.9671 108.1625 109.0986 108.5608 110.2916 106.4682 112.8922 109.5633 109.9247 109.091 108.8233 106.3293 112.8338 109.2082 109.1245 109.6487 109.5548 106.2558 111.0036 111.0414 111.4657 107.6044 107.784 107.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 27 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 9 16 6 14 15 6 14 15 6 14 15 1 9 16 1 9 16 1 9 16 2 7 2 7 2 7 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 2 3 2 3 2 3 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 169.2414 -66.6233 54.2339 -148.4491 89.2977 -30.9953 -25.8484 -148.1016 91.6053 88.237 -34.0162 -154.3093 54.2014 -67.3686 170.5322 -65.2142 173.2158 51.1166 178.8437 57.2737 -64.8255 -174.803 5.8592 -48.6179 132.0443 68.2612 -111.0767 36.4009 -81.4676 158.632 159.1579 41.2893 -78.6111 -80.2787 161.8528 41.9524 176.014 55.187 -60.2373 -65.6677 173.5053 58.081 55.2774 -65.5496 179.0261 -32.3303 -155.2494 82.3865 85.8301 -37.0889 -159.4531 -154.1742 82.9068 -39.4574 -162.7885 16.5353 -37.3321 141.9916 79.9462 -100.73 -172.8902 -51.0983 65.4015 -52.2858 69.5062 -173.9941 64.0081 -174.1999 -57.7002 -179.0766 -56.8651 58.8918 58.8656 -178.923 -63.1661 -56.7489 65.4626 -178.7805 -59.7673 59.89 -179.9343 178.269 -62.0737 58.102 62.0218 -178.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.238476 0.000000 2.387515 2.427384 0.000000 2.893012 3.533908 1.529874 0.000000 1.427947 2.965750 1.515411 2.539233 0.000000 4.001726 3.537124 2.407859 1.523296 3.750223 0.000000 3.776591 2.411617 2.506128 2.407556 3.716958 1.523450 0.000000 2.867192 1.224569 1.514948 2.353856 2.527134 2.355659 1.507965 0.000000 2.403086 4.454891 2.551750 3.095773 1.532373 4.550605 4.928103 3.903622 0.000000 3.785558 5.019686 3.065611 3.717012 2.560251 5.017270 5.542250 4.491628 1.529016 0.000000 4.925526 6.532252 4.469660 4.811225 3.907471 6.163334 6.883816 5.946975 2.523796 1.529245 0.000000 6.254743 7.373907 5.398463 5.792938 5.080315 6.970391 7.746574 6.825436 3.877384 2.520861 1.520411 0.000000 3.357792 2.835627 1.095585 2.169573 2.180566 2.804314 3.053430 2.103477 2.861150 2.788075 4.207269 4.856861 0.000000 3.587116 4.460263 2.188415 1.094649 3.022619 2.176296 3.373620 3.307286 3.052685 3.373518 4.217117 5.099256 2.430214 0.000000 2.480434 3.907628 2.196459 1.096372 2.674282 2.149484 2.788044 2.828063 3.186774 4.171840 5.145374 6.315109 3.082327 1.769634 0.000000 2.039417 2.759095 2.147150 3.478137 1.096643 4.497406 4.194790 2.775704 2.161427 2.844929 4.247872 5.279362 2.514393 3.986066 3.701455 0.000000 4.790406 3.916321 2.775604 2.159467 4.250705 1.097028 2.161341 2.821438 4.933612 5.071203 6.185949 6.766123 2.733804 2.423739 3.045889 4.894757 0.000000 4.607256 4.449686 3.383559 2.187595 4.584670 1.093865 2.184377 3.305321 5.273073 5.833261 6.844283 7.689593 3.850790 2.651802 2.419296 5.420541 1.771752 0.000000 4.773203 2.723629 3.310201 3.337068 4.600221 2.180204 1.091982 2.160112 5.834004 6.281014 7.653880 8.377979 3.592084 4.185012 3.840288 4.928786 2.376404 2.730869 0.000000 3.696191 2.815422 3.133421 2.870321 4.041974 2.175466 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13226 0.85953 0.93933 0.90863 1.20561 1.09168 1.17409 0.44677 0.29368 0.39171 1.13247 0.85920 0.97557 0.84025 1.32543 1.06342 1.00709 0.41283 0.26837 0.28684 1.17420 0.81398 0.72799 0.57117 0.89233 0.89256 0.89694 0.03810 0.04675 0.13044 1.17422 0.81422 0.72170 0.62202 0.89345 0.89344 0.90415 0.16056 0.16821 0.14381 1.17437 0.81404 0.74118 0.56695 0.85469 0.88733 0.83250 0.06199 0.16311 0.02783 1.17423 0.81422 0.72301 0.61282 0.86875 0.89756 0.91869 0.09462 0.13175 0.22004 1.17419 0.81418 0.72881 0.60652 0.90705 0.88456 0.92336 0.13562 0.11931 0.21779 1.17466 0.81372 0.79805 0.35805 0.92473 0.80172 0.73234 0.08500 0.07044 0.12506 1.17426 0.81411 0.72486 0.62952 0.87515 0.90971 0.89739 0.06703 0.15264 0.19256 1.17425 0.81424 0.72610 0.59854 0.87858 0.91081 0.89013 0.06729 0.18112 0.14141 1.17425 0.81426 0.72546 0.59349 0.87130 0.91201 0.89257 0.07858 0.16501 0.13686 1.17422 0.81433 0.72639 0.67091 0.91074 0.91134 0.90180 0.20113 0.20469 0.18608 0.51505 0.20777 0.52073 0.25580 0.51377 0.22907 0.52281 0.25096 0.51949 0.27253 0.51953 0.24980 0.51377 0.23708 0.51021 0.23229 0.51906 0.29289 0.51696 0.25052 0.51849 0.27634 0.52131 0.27151 0.51920 0.27737 0.51939 0.27965 0.49824 0.15831 0.51547 0.27072 0.51555 0.27372 0.51599 0.26374 -2.7625 1.5969 -1.3368 3.4595 -77.3724 -71.3812 -77.5351 9.4175 -3.6187 4.3220 -1.9428 4.0484 -2.1055 9.4175 -3.6187 4.3220 28.5421 -27.9365 -1.0881 0.0514 12.9852 -14.7920 2.8134 0.3994 -8.4327 8.2825 -2907.4720 -575.4063 -377.6850 54.5193 1.7995 10.2155 30.3732 10.8486 2.9172 -610.8916 -567.6829 -158.7154 12.4786 6.5646 22.0895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.424254 0.000000 2.397231 2.484691 0.000000 2.909361 3.666953 1.550682 0.000000 1.483784 3.007483 1.540844 2.626836 0.000000 3.966946 3.637415 2.460222 1.558360 3.825538 0.000000 3.690108 2.487779 2.508752 2.449770 3.700724 1.548247 0.000000 2.916600 1.254270 1.548036 2.454157 2.541440 2.432614 1.530876 0.000000 2.490046 4.463293 2.595921 3.263601 1.543161 4.729763 4.990118 3.944824 0.000000 3.886027 4.929536 3.200751 4.027577 2.590502 5.368195 5.705563 4.546880 1.546233 0.000000 5.059557 6.468985 4.656946 5.241335 3.962446 6.658830 7.152526 6.064659 2.577036 1.546089 0.000000 6.412061 7.269645 5.635297 6.288130 5.162232 7.566332 8.082249 6.961651 3.955988 2.574060 1.543706 0.000000 3.364095 2.828743 1.110259 2.199684 2.157541 2.948693 3.148690 2.143655 2.802600 2.821295 4.282538 5.000876 0.000000 3.662804 4.557410 2.226395 1.103748 3.163309 2.223611 3.420592 3.390858 3.306832 3.815747 4.817590 5.771385 2.443503 0.000000 2.419736 4.099531 2.174641 1.104542 2.690166 2.195944 2.855282 2.952226 3.282948 4.392024 5.494242 6.723316 3.065887 1.790010 0.000000 2.129802 2.646250 2.154647 3.540904 1.112701 4.519617 4.090371 2.676630 2.184293 2.807483 4.212361 5.245603 2.489262 4.115563 3.708991 0.000000 4.820923 3.979498 2.883778 2.202999 4.390667 1.107191 2.188649 2.893575 5.174451 5.512989 6.775960 7.481679 2.959063 2.468729 3.096041 4.989425 0.000000 4.524396 4.572744 3.427784 2.223545 4.645508 1.103350 2.221843 3.390838 5.464570 6.224750 7.418899 8.387444 3.993790 2.719289 2.464466 5.429528 1.783354 0.000000 4.705118 2.757072 3.395383 3.432724 4.635557 2.255256 1.102992 2.191522 5.953721 6.525326 8.003469 8.814247 3.813604 4.297262 3.930735 4.864886 2.486942 2.789577 0.000000 3.473636 2.918274 3.069484 2.884820 3.921230 2.199349 1.109386 2.136619 5.256898 6.212335 7.622211 8.693383 3.934796 3.940278 2.862401 4.346648 3.090168 2.465533 1.783883 0.000000 2.682183 5.065835 3.525264 4.204350 2.164685 5.664336 5.792039 4.705484 1.111427 2.172593 2.749541 4.207256 3.826600 4.316232 4.015559 2.533339 6.200864 6.341809 6.772503 5.908532 0.000000 2.735448 5.044486 2.828355 2.924062 2.173986 4.479377 5.034232 4.283849 1.107477 2.192047 2.867152 4.286431 3.132982 2.746279 2.799014 3.095186 4.960550 5.045466 6.058348 5.255953 1.777539 0.000000 4.141176 4.643425 3.470050 4.616289 2.776093 5.812067 5.889589 4.548282 2.184902 1.110444 2.178653 2.805920 3.009059 4.585221 5.031506 2.532766 5.926431 6.762665 6.609238 6.418902 2.567930 3.104236 0.000000 4.257149 4.808080 2.925651 3.608149 2.891304 4.809859 5.316131 4.293333 2.188619 1.109183 2.174236 2.784507 2.264073 3.234897 4.210878 3.218736 4.767182 5.689056 6.057804 5.977081 3.093892 2.517347 1.776504 0.000000 5.201576 6.940822 4.846722 5.098303 4.272500 6.558730 7.255239 6.353453 2.794194 2.179182 1.109105 2.182787 4.569442 4.514160 5.266079 4.770264 6.698247 7.189571 8.160389 7.685368 3.032368 2.635203 3.093182 2.536461 0.000000 5.128265 6.831725 5.200235 5.865230 4.208868 7.332612 7.693005 6.534389 2.808867 2.178155 1.109185 2.181635 4.980010 5.569715 5.959005 4.346342 7.569367 8.075578 8.582564 8.045903 2.521297 3.220805 2.524209 3.088902 1.774580 0.000000 0.989585 4.007007 3.266006 3.872605 2.031879 4.954503 4.596157 3.733968 2.720708 4.129328 5.147489 6.542072 4.130343 4.550152 3.332115 2.355789 5.803246 5.488620 5.568640 4.299774 2.494768 3.103179 4.279382 4.717629 5.357793 5.000963 0.000000 6.611632 7.120993 5.831975 6.715926 5.299895 7.922677 8.252488 7.003631 4.284558 2.840410 2.198050 1.106376 5.146193 6.337186 7.193784 5.147763 7.823480 8.828271 8.915154 8.882988 4.461397 4.850099 2.619207 3.142698 3.108932 2.547440 6.679535 0.000000 6.670582 7.227197 5.518130 6.054577 5.352173 7.208796 7.844464 6.835037 4.276266 2.841966 2.198561 1.106419 4.748107 5.427864 6.629006 5.513625 6.979331 8.021716 8.507795 8.557007 4.772220 4.481798 3.174690 2.598368 2.549742 3.108515 6.954002 1.785688 0.000000 7.255751 8.339774 6.638802 7.189238 6.097253 8.512596 9.095995 8.007362 4.774100 3.537474 2.203144 1.105401 6.051658 6.604066 7.552305 6.220382 8.440556 9.277789 9.858387 9.673514 4.878725 4.989389 3.819733 3.803267 2.530120 2.528982 7.318034 1.786912 1.786794 0.000000 1.5668428 0.4081338 0.3953924 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= 154 154 154 154 154 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= 5886 NPrTT= 29226 LenC2= 5499 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.96D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.231881504511 -541.357696183985 -0.125814679474 -541.512229657452 -0.154533473466 -540.948397383202 0.563832274250 -541.515146898959 -0.566749515757 -541.577908805728 -0.062761906769 -541.578164792385 -0.000255986657 -541.578211484024 -0.000046691639 -541.578213413204 -0.000001929180 -541.578199269425 0.000014143779 -541.578199488582 -0.000000219157 -541.578199479011 0.000000009571 -541.578199500330 -0.000000021319 -541.578199503868 -0.000000003538 -541.578199503934 -0.000000000066 -541.578199503940 -0.000000000006 -541.578199503947 -0.000000000007 -541.578199504 17 5.397032137591e+02 -2.753099236038e+03 9.267240629189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08683716e+00 6.28283287e-01 -5.25929441e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027005517 0.000982301 -0.020185070 0.010102632 -0.036564054 0.030957632 0.006975947 0.002239781 -0.019514751 -0.011560084 0.013616270 -0.005740947 -0.018918510 -0.001234050 0.013756881 0.006278545 0.014056434 -0.007824765 -0.006001740 0.010972403 -0.000102027 0.003544202 0.004062427 -0.004133430 0.000782105 0.005262013 0.006787599 -0.003498439 -0.003341017 -0.009450502 0.000355036 -0.000056792 0.005039114 -0.006202680 0.001697414 -0.000403848 -0.007196702 0.001423080 0.004859389 -0.005531681 0.004061865 -0.003147316 -0.001368420 -0.007498691 -0.001726969 -0.002814873 -0.001886941 0.013031342 -0.000497233 0.005347962 0.004166408 0.001460686 0.005308272 -0.004479788 0.008851145 -0.003257391 0.003670112 0.006409715 -0.003833698 -0.003153651 -0.004021412 -0.008210419 -0.000116016 0.003067674 0.005020856 -0.004498380 -0.000990914 -0.003171342 0.007510599 0.004497648 0.006514370 0.002639030 0.001850382 0.002474174 -0.007383518 -0.002652549 -0.006863118 -0.003441610 -0.003551882 -0.013449754 -0.005942465 -0.001210940 -0.002805278 0.006670082 0.002388215 0.006457267 0.002613609 -0.007551390 0.002675653 -0.000456747 0.036564054 0.008865408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.592833987875 -541.592864515493 -0.000030527618 -541.592864433089 0.000000082404 -541.592864623018 -0.000000189929 -541.592864673017 -0.000000049999 -541.592864676227 -0.000000003210 -541.592864676336 -0.000000000110 -541.592864676366 -0.000000000029 -541.592864676 8 5.388069284229e+02 -2.721276786725e+03 9.114153174433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.757808 -18.749148 -9.979720 -9.951839 -9.906431 -9.898469 -9.897580 -9.896202 -9.896094 -9.894848 -9.892021 -9.883829 -0.945408 -0.923378 -0.760757 -0.728057 -0.689273 -0.651190 -0.619866 -0.591002 -0.544091 -0.525534 -0.512637 -0.472185 -0.455191 -0.427420 -0.416916 -0.403088 -0.390754 -0.381553 -0.368396 -0.365384 -0.356078 -0.345787 -0.331222 -0.322218 -0.315765 -0.309986 -0.302526 -0.296921 -0.293815 -0.285100 -0.284530 -0.277992 -0.267799 -0.217483 -0.190732 -0.056798 0.040776 0.076760 0.084214 0.087979 0.099218 0.105708 0.109597 0.116263 0.131425 0.142691 0.144917 0.147114 0.156726 0.165877 0.172022 0.172490 0.179534 0.180299 0.184273 0.192241 0.199935 0.205080 0.212821 0.215938 0.219465 0.225873 0.243184 0.245209 0.263954 0.267126 0.271383 0.278535 0.289870 0.296748 0.314448 0.325569 0.329918 0.342857 0.350732 0.354777 0.371196 0.392800 0.404780 0.406889 0.416367 0.428240 0.430981 0.447226 0.454550 0.474237 0.482058 0.500580 0.501931 0.516749 0.535405 0.554418 0.566637 0.598452 0.612082 0.682026 0.710452 0.740937 0.772575 0.817466 0.848574 0.858176 0.881774 0.894866 0.912683 0.917969 0.941753 0.952234 0.967874 0.983507 1.001663 1.010232 1.022074 1.055381 1.066514 1.080766 1.085577 1.113473 1.136841 1.143165 1.184193 1.190892 1.193566 1.219905 1.236964 1.290222 1.341965 1.359638 1.456166 1.472020 1.691321 1.738332 22.419305 22.500984 22.557892 22.567693 22.617951 22.642784 22.664771 22.667693 22.681030 22.691966 41.515948 41.563508 29.118555 29.116789 15.956231 15.960207 15.955413 15.958391 15.955738 15.958722 15.956309 15.958805 15.957655 15.957677 2.636744 2.534645 1.430662 1.361081 1.457930 1.423870 1.538300 1.517166 1.444398 1.267493 1.309025 1.363647 1.244733 1.084366 1.073545 1.572724 1.234191 1.128955 1.183209 1.196989 1.171157 1.310782 1.741670 1.425822 1.535418 1.296138 1.281920 1.325361 1.326577 1.521767 1.115645 1.244416 1.825690 2.216536 2.250400 1.978244 1.446054 1.096107 1.125062 1.091710 1.151277 1.321074 1.224971 1.211155 1.279608 1.164281 1.041820 1.177029 1.304816 1.363415 1.247301 1.346000 1.095366 1.269891 1.299103 1.363218 1.205910 1.380898 1.360584 1.289025 1.560863 1.235380 1.401731 1.524214 1.519663 1.392587 1.532352 1.297916 1.406532 1.382586 1.386677 1.609546 1.502841 1.818314 1.535409 1.676445 1.949512 2.057077 2.288614 2.073462 1.684193 1.976551 1.893762 2.236405 2.086664 2.188166 2.540947 1.701741 2.264801 2.564060 2.144952 2.614554 1.828287 1.929146 2.138135 2.233773 2.086835 2.349822 2.497439 2.459217 2.667545 3.021860 2.844129 2.877764 3.058134 2.904038 3.017985 2.990584 2.954395 3.002054 3.019480 2.685544 2.803240 2.948300 2.657125 2.653160 2.636761 2.637251 2.664931 2.636923 2.633452 2.535420 2.847274 2.735303 2.713427 2.696721 2.747292 2.839232 2.879966 3.082675 5.073294 4.878530 57.418428 57.417206 57.408214 57.413980 57.401958 57.396233 57.378987 57.374840 57.376643 57.388298 105.847988 105.843992 5.388069284229D+02 PT1289.500S Mon Sep 4 13:19:26 2017 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.443289 -0.171462 -0.184459 -0.495782 -0.123993 -0.455688 -0.511395 0.116235 -0.437229 -0.382457 -0.363793 -0.701625 0.277177 0.223476 0.257151 0.226224 0.207978 0.230670 0.249154 0.257508 0.188049 0.232523 0.205175 0.207181 0.203426 0.200966 0.343455 0.213816 0.210735 0.220272 0.00000 -9.89847 -9.89758 -9.89620 -9.89609 -9.89485 -9.89202 -9.88383 -0.94541 -0.92338 -0.76076 -0.72806 -0.68927 -0.65119 -0.61987 -0.59100 -0.54409 -0.52553 -0.51264 -0.47219 -0.45519 -0.42742 -0.41692 -0.40309 -0.39075 -0.38155 -0.36840 -0.36538 -0.35608 -0.34579 -0.33122 -0.32222 -0.31577 -0.30999 -0.30253 -0.29692 -0.29382 -0.28510 -0.28453 -0.27799 -0.26780 -0.21748 -0.19073 -0.05680 0.04078 0.07676 0.08421 0.08798 0.09922 0.10571 0.10960 0.11626 0.13143 0.14269 0.14492 0.14711 0.15673 0.16588 0.17202 0.17249 0.17953 0.18030 0.18427 0.19224 0.19993 0.20508 0.21282 0.21594 0.21947 0.22587 0.24318 0.24521 0.26395 0.26713 0.27138 0.27854 0.28987 0.29675 0.31445 0.32557 0.32992 0.34286 0.35073 0.35478 0.37120 0.39280 0.40478 0.40689 0.41637 0.42824 0.43098 0.44723 0.45455 0.47424 0.48206 0.50058 0.50193 0.51675 0.53540 0.55442 0.56664 0.59845 0.61208 0.68203 0.71045 0.74094 0.77258 0.81747 0.84857 0.85818 0.88177 0.89487 0.91268 0.91797 0.94175 0.95223 0.96787 0.98351 1.00166 1.01023 1.02207 1.05538 1.06651 1.08077 1.08558 1.11347 1.13684 1.14316 1.18419 1.19089 1.19357 1.21991 1.23696 1.29022 1.34196 1.35964 1.45617 1.47202 1.69132 1.73833 22.41931 22.50098 22.55789 22.56769 22.61795 22.64278 22.66477 22.66769 22.68103 22.69197 41.51595 41.56351 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 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 -18.75781 -18.74915 -9.97972 -9.95184 -9.90643 -9.89847 -9.89758 -9.89620 -9.89609 -9.89485 -9.89202 -9.88383 -0.94541 -0.92338 -0.76076 -0.72806 -0.68927 -0.65119 -0.61987 -0.59100 -0.54409 -0.52553 -0.51264 -0.47219 -0.45519 -0.42742 -0.41692 -0.40309 -0.39075 -0.38155 -0.36840 -0.36538 -0.35608 -0.34579 -0.33122 -0.32222 -0.31577 -0.30999 -0.30253 -0.29692 -0.29382 -0.28510 -0.28453 -0.27799 -0.26780 -0.21748 -0.19073 -0.05680 0.04078 0.07676 0.08421 0.08798 0.09922 0.10571 0.10960 0.11626 0.13143 0.14269 0.14492 0.14711 0.15673 0.16588 0.17202 0.17249 0.17953 0.18030 0.18427 0.19224 0.19993 0.20508 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85947 0.94308 0.92579 1.20127 1.04884 1.18377 0.47083 0.27779 0.42601 1.13253 0.85914 0.97797 0.85493 1.33356 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0.51273 0.29203 0.51476 0.28667 0.51396 0.28711 0.51398 0.29086 0.48966 0.16920 0.51072 0.27738 0.51074 0.27928 0.51120 0.27088 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.469209 -0.201307 -0.174878 -0.482648 -0.105083 -0.431565 -0.504870 0.146910 -0.414961 -0.367235 -0.351113 -0.694896 0.259041 0.218962 0.250824 0.219563 0.208976 0.222319 0.249098 0.244675 0.183715 0.224817 0.195233 0.198573 0.198935 0.195165 0.341144 0.211908 0.209985 0.217918 0.00000 -8.62052789e-01 4.92070198e-01 -6.83074845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1911 1.2507 -1.7362 3.0626 -74.3620 -70.0709 -80.5748 7.0971 -4.2583 4.2981 0.6406 4.9316 -5.5723 7.0971 -4.2583 4.2981 40.6667 -34.7618 -8.5229 5.7159 6.3889 -13.1774 0.3360 0.0880 -9.4705 7.7572 -3091.3342 -504.0570 -465.9693 -7.6854 33.4743 -39.7044 40.2683 24.0621 16.1930 -630.1670 -625.2710 -161.2156 14.9325 12.1357 8.5452 0 -541.5928647 9.054E-9 1.927E-5 0.4762749,3.6665608,-4.1428358,5.2764955,-3.1659419,3.195512 C01 [X(C10H18O2)] -0.8620528 0.4920702 -0.6830748 @ -0.000036178 0.000021303 -0.000009091 -0.000004532 0.000014694 -0.000020875 0.000006788 0.000001834 -0.000089355 0.000020465 0.000019207 0.000059826 0.000026932 0.000002779 -0.000010198 -0.000024125 -0.000027509 0.000002872 -0.000011256 0.000024327 -0.000015488 0.000000203 -0.000046822 0.000057005 -0.000031476 0.000023789 0.000032974 0.000007543 -0.000019521 -0.000042791 -0.000014035 0.000011383 0.000018900 0.000001782 -0.000005701 -0.000016563 -0.000007408 -0.000003730 0.000036523 0.000003497 -0.000007314 -0.000001786 0.000008945 -0.000007545 -0.000012863 0.000006764 0.000005643 0.000006611 -0.000000831 -0.000002302 0.000012891 -0.000002565 0.000000438 0.000011910 0.000008311 -0.000020229 0.000009769 0.000005406 -0.000003668 0.000007551 0.000010451 -0.000000529 -0.000002475 0.000012476 0.000006810 -0.000010879 -0.000009700 0.000006658 0.000007885 0.000004292 0.000001175 0.000001976 0.000003740 0.000006781 -0.000006140 0.000002173 0.000000529 -0.000013722 0.000008130 -0.000002123 -0.000005527 -0.000001118 -0.000001947 -0.000003436 0.000001455 -0.000000114 0.000000348 0.000003873 0.000001703 -0.000005852 152.1058 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000162060 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29005.inp" -scrdir="/scratch/" chk=000162060-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162060 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000169 0.000036 0.034958 0.011890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.742779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.4616537483 156 360 156 47 47 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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.424254 0.000000 2.397232 2.484690 0.000000 2.909361 3.666953 1.550682 0.000000 1.483785 3.007483 1.540844 2.626836 0.000000 3.966946 3.637415 2.460222 1.558359 3.825539 0.000000 3.690109 2.487779 2.508752 2.449770 3.700725 1.548247 0.000000 2.916601 1.254270 1.548036 2.454157 2.541441 2.432614 1.530876 0.000000 2.490047 4.463293 2.595922 3.263602 1.543161 4.729763 4.990119 3.944825 0.000000 3.886027 4.929536 3.200751 4.027577 2.590502 5.368195 5.705563 4.546881 1.546234 0.000000 5.059557 6.468985 4.656946 5.241335 3.962446 6.658830 7.152526 6.064660 2.577036 1.546089 0.000000 6.412060 7.269645 5.635296 6.288130 5.162231 7.566332 8.082249 6.961651 3.955987 2.574059 1.543706 0.000000 3.364096 2.828743 1.110260 2.199684 2.157542 2.948693 3.148690 2.143655 2.802600 2.821296 4.282539 5.000875 0.000000 3.662804 4.557410 2.226396 1.103747 3.163309 2.223611 3.420592 3.390858 3.306832 3.815748 4.817590 5.771385 2.443504 0.000000 2.419736 4.099531 2.174641 1.104543 2.690166 2.195944 2.855282 2.952226 3.282949 4.392024 5.494242 6.723316 3.065887 1.790010 0.000000 2.129802 2.646251 2.154647 3.540904 1.112700 4.519617 4.090371 2.676632 2.184293 2.807482 4.212361 5.245602 2.489263 4.115563 3.708991 0.000000 4.820923 3.979498 2.883778 2.202999 4.390668 1.107191 2.188649 2.893574 5.174451 5.512989 6.775960 7.481679 2.959063 2.468729 3.096041 4.989425 0.000000 4.524396 4.572744 3.427784 2.223546 4.645509 1.103350 2.221843 3.390838 5.464570 6.224750 7.418899 8.387443 3.993790 2.719289 2.464466 5.429528 1.783355 0.000000 4.705117 2.757072 3.395383 3.432724 4.635556 2.255256 1.102991 2.191521 5.953721 6.525326 8.003468 8.814246 3.813603 4.297261 3.930734 4.864886 2.486942 2.789576 0.000000 3.473636 2.918274 3.069484 2.884820 3.921231 2.199350 1.109387 2.136619 5.256899 6.212335 7.622211 8.693383 3.934797 3.940278 2.862401 4.346648 3.090168 2.465532 1.783883 0.000000 2.682183 5.065834 3.525264 4.204350 2.164684 5.664336 5.792039 4.705484 1.111427 2.172593 2.749541 4.207255 3.826601 4.316232 4.015559 2.533337 6.200863 6.341809 6.772502 5.908531 0.000000 2.735448 5.044486 2.828356 2.924062 2.173986 4.479377 5.034232 4.283849 1.107477 2.192048 2.867152 4.286431 3.132983 2.746279 2.799014 3.095185 4.960550 5.045466 6.058348 5.255953 1.777539 0.000000 4.141176 4.643424 3.470050 4.616289 2.776093 5.812067 5.889590 4.548282 2.184902 1.110443 2.178653 2.805919 3.009059 4.585221 5.031506 2.532766 5.926430 6.762665 6.609238 6.418902 2.567930 3.104237 0.000000 4.257149 4.808080 2.925652 3.608149 2.891304 4.809859 5.316131 4.293334 2.188620 1.109183 2.174237 2.784507 2.264073 3.234897 4.210879 3.218736 4.767181 5.689056 6.057804 5.977081 3.093893 2.517347 1.776504 0.000000 5.201577 6.940822 4.846723 5.098303 4.272500 6.558730 7.255240 6.353454 2.794194 2.179182 1.109105 2.182786 4.569442 4.514161 5.266080 4.770263 6.698248 7.189571 8.160389 7.685369 3.032369 2.635204 3.093182 2.536462 0.000000 5.128265 6.831725 5.200235 5.865230 4.208868 7.332612 7.693005 6.534389 2.808866 2.178155 1.109184 2.181634 4.980010 5.569715 5.959004 4.346342 7.569366 8.075578 8.582563 8.045902 2.521296 3.220805 2.524209 3.088902 1.774579 0.000000 0.989585 4.007007 3.266006 3.872605 2.031879 4.954503 4.596157 3.733969 2.720708 4.129328 5.147489 6.542071 4.130343 4.550152 3.332115 2.355789 5.803246 5.488619 5.568639 4.299774 2.494767 3.103179 4.279382 4.717629 5.357793 5.000963 0.000000 6.611632 7.120992 5.831974 6.715925 5.299894 7.922676 8.252488 7.003631 4.284558 2.840409 2.198050 1.106376 5.146192 6.337186 7.193783 5.147762 7.823479 8.828271 8.915153 8.882987 4.461397 4.850099 2.619207 3.142698 3.108931 2.547440 6.679535 0.000000 6.670582 7.227197 5.518130 6.054577 5.352172 7.208796 7.844464 6.835037 4.276266 2.841965 2.198561 1.106419 4.748107 5.427865 6.629006 5.513625 6.979331 8.021716 8.507794 8.557007 4.772220 4.481798 3.174690 2.598368 2.549742 3.108514 6.954001 1.785688 0.000000 7.255752 8.339774 6.638803 7.189238 6.097253 8.512596 9.095995 8.007363 4.774100 3.537474 2.203145 1.105402 6.051659 6.604067 7.552306 6.220382 8.440556 9.277790 9.858387 9.673514 4.878726 4.989390 3.819733 3.803268 2.530120 2.528982 7.318035 1.786911 1.786794 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,4,9,7,3,5,8,1,2/CRV:10.3,12.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s2s3s7;s5;s9;s10;s11;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5668426 0.4081338 0.3953924 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= 5886 NPrTT= 29226 LenC2= 5499 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.96D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.268150640680 -541.383856197650 -0.115705556970 -541.510332271020 -0.126476073370 -540.745268116412 0.765064154607 -541.504959291753 -0.759691175341 -541.592598371223 -0.087639079470 -541.592629210423 -0.000030839200 -541.592734055304 -0.000104844881 -541.592740000215 -0.000005944912 -541.592885356725 -0.000145356509 -541.592885539640 -0.000000182915 -541.592885496517 0.000000043122 -541.592885596274 -0.000000099757 -541.592885607639 -0.000000011365 -541.592885607717 -0.000000000078 -541.592885607723 -0.000000000006 -541.592885608 16 5.388068161568e+02 -2.721276610250e+03 9.114152547371e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 9.86D+01 2.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.06D+01 1.23D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 3.44D-02 1.91D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.07D-05 2.70D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 6.88D-10 2.24D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.43D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.148 2.217 102.924 -0.165 -3.172 98.415 172.117 1.634 173.160 -1.157 -13.368 173.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.700S Mon Sep 4 13:21:27 2017 -18.75781 -18.74915 -9.97972 -9.95184 -9.90643 -9.89847 -9.89758 -9.89620 -9.89610 -9.89485 -9.89202 -9.88383 -0.94541 -0.92338 -0.76076 -0.72806 -0.68927 -0.65119 -0.61987 -0.59100 -0.54409 -0.52553 -0.51264 -0.47219 -0.45519 -0.42742 -0.41691 -0.40309 -0.39076 -0.38155 -0.36840 -0.36538 -0.35608 -0.34579 -0.33122 -0.32222 -0.31577 -0.30999 -0.30253 -0.29692 -0.29382 -0.28510 -0.28453 -0.27799 -0.26780 -0.21749 -0.19073 -0.05680 0.04077 0.07676 0.08422 0.08798 0.09922 0.10571 0.10960 0.11626 0.13142 0.14269 0.14492 0.14711 0.15672 0.16588 0.17202 0.17249 0.17953 0.18030 0.18427 0.19224 0.19993 0.20508 0.21282 0.21594 0.21946 0.22587 0.24318 0.24521 0.26395 0.26712 0.27138 0.27853 0.28987 0.29675 0.31445 0.32557 0.32990 0.34285 0.35072 0.35477 0.37120 0.39280 0.40478 0.40689 0.41637 0.42824 0.43098 0.44722 0.45455 0.47423 0.48206 0.50057 0.50193 0.51674 0.53541 0.55442 0.56663 0.59845 0.61208 0.68202 0.71044 0.74094 0.77257 0.81746 0.84856 0.85817 0.88177 0.89487 0.91267 0.91796 0.94175 0.95223 0.96787 0.98351 1.00167 1.01023 1.02207 1.05537 1.06651 1.08076 1.08558 1.11347 1.13684 1.14316 1.18419 1.19089 1.19356 1.21990 1.23696 1.29022 1.34197 1.35962 1.45618 1.47202 1.69133 1.73833 22.41930 22.50098 22.55789 22.56769 22.61795 22.64278 22.66477 22.66769 22.68103 22.69197 41.51595 41.56351 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.469172 -0.201316 -0.175042 -0.482610 -0.105122 -0.431583 -0.504874 0.146934 -0.414977 -0.367189 -0.351100 -0.694934 0.259080 0.218976 0.250841 0.219569 0.208982 0.222329 0.249104 0.244695 0.183707 0.224825 0.195230 0.198573 0.198937 0.195164 0.341142 0.211917 0.209991 0.217924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.128031 -0.201316 0.084038 -0.012793 0.114447 -0.000272 -0.011076 0.146934 -0.006444 0.026613 0.043001 -0.055101 0.00000 -8.25131865e-01 5.25566689e-01 -7.03476710e-01 1.30147985e+02 2.21688596e+00 1.02923509e+02 -1.65017664e-01 -3.17177154e+00 9.84148788e+01 -9.2481 -0.0006 -0.0005 -0.0005 2.4917 16.2386 34.2574 47.9209 65.1458 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 34.0761 47.7922 65.0704 80.2608 102.6169 143.6927 163.1120 185.6801 225.5469 239.0748 242.5678 264.3635 308.7661 405.4000 434.0975 473.7506 535.4558 544.9461 592.7411 631.8958 714.2916 734.6592 795.5846 831.6079 850.1970 891.4758 907.0418 912.4950 938.8308 946.5604 992.6120 1011.0809 1024.8088 1044.3618 1073.9171 1078.3139 1108.9486 1121.1467 1135.6194 1155.1934 1163.2178 1199.0776 1204.0868 1218.7915 1248.7235 1256.5260 1270.1811 1272.5649 1289.4316 1293.2038 1308.1866 1312.8827 1326.7833 1341.1400 1353.5081 1380.0532 1390.9041 1425.1455 1461.4439 1466.1269 1474.6715 1477.3251 1478.6511 1483.7943 1487.5779 1657.4054 2951.4196 2956.2045 2959.3451 2969.8162 2973.3519 2977.5244 2987.3550 2997.0446 2997.5991 3014.5832 3020.3213 3040.9281 3067.3518 3069.9241 3073.4117 3077.0090 3086.1171 3577.9117 3.3673 2.6743 1.8525 3.5832 2.8928 3.7045 2.4845 2.1035 2.6077 1.2729 1.2223 2.3372 3.8905 3.6766 2.8319 3.4476 2.9229 3.6131 2.9996 2.6659 2.0332 1.2128 1.2943 1.9144 2.5364 1.8260 1.8328 1.9213 1.5268 1.8980 2.2984 1.6887 2.6120 1.9347 2.4178 1.9206 1.4977 1.6982 2.4406 2.4377 1.6726 1.3773 1.4900 1.5331 1.2827 1.2302 1.2875 1.3529 1.2282 1.2070 1.2718 1.2747 1.5755 1.4609 1.6513 1.4702 1.2172 1.0821 1.0777 1.0740 1.0796 1.0695 1.0436 1.0936 1.0835 12.1756 1.0805 1.0642 1.0613 1.0601 1.0365 1.0815 1.0656 1.0657 1.0948 1.0621 1.0990 1.1019 1.0989 1.1008 1.0993 1.0984 1.1041 1.0663 0.0023 0.0036 0.0046 0.0136 0.0179 0.0451 0.0389 0.0427 0.0782 0.0429 0.0424 0.0962 0.2185 0.3560 0.3144 0.4559 0.4938 0.6322 0.6209 0.6272 0.6112 0.3857 0.4827 0.7801 1.0802 0.8550 0.8884 0.9426 0.7929 1.0019 1.3342 1.0171 1.6162 1.2433 1.6429 1.3157 1.0852 1.2577 1.8544 1.9166 1.3334 1.1668 1.2728 1.3418 1.1784 1.1444 1.2238 1.2908 1.2031 1.1893 1.2824 1.2945 1.6340 1.5482 1.7824 1.6498 1.3874 1.2949 1.3561 1.3602 1.3833 1.3752 1.3443 1.4185 1.4126 19.7061 5.5456 5.4794 5.4764 5.5086 5.3989 5.6492 5.6028 5.6398 5.7959 5.6867 5.9067 6.0036 6.0914 6.1122 6.1178 6.1273 6.1955 8.0421 0.9327 1.5713 0.9564 4.6971 0.6699 4.0868 9.2455 1.6732 6.3592 36.5179 62.2037 23.8949 7.3812 4.1432 3.0262 13.9558 1.4545 6.2780 16.8048 3.4995 3.3719 8.6191 2.3898 10.7489 13.2559 4.1011 19.9627 11.7710 4.4546 27.9684 19.2435 2.2450 12.8807 7.5326 1.0113 8.8883 38.1160 4.2611 8.6379 41.9362 39.7977 11.1209 1.9752 9.7572 16.7585 16.5684 7.4527 4.0042 4.5684 4.1543 5.4265 0.2883 5.6451 21.6231 1.5527 15.6806 11.4074 22.8805 2.5438 1.3589 9.3869 1.2599 13.1410 5.6495 16.4764 163.4789 15.2067 9.7368 16.6768 81.9519 32.7557 24.4013 7.9062 36.8435 9.5376 25.3762 2.9183 69.2348 22.1353 89.0447 52.3463 18.1365 35.0153 6.7693 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.03 0.03 0.14 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