Gaussian 09 GINC-KIMIK2133 CBGUSER 000051257 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28383.inp" -scrdir="/scratch/" chk=000051257.chk nprocshared=8 mem=31GB #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 000051257 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 4 12 12 11 5 6 11 7 14 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 28 1.4248 1.362 1.2235 1.1602 1.5399 1.539 1.4803 1.5273 1.0988 1.0997 1.5287 1.0982 1.0999 1.5261 1.0977 1.0969 1.5246 1.0967 1.0986 1.5231 1.0959 1.0977 1.097 1.0977 1.4986 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 2 12 12 12 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 12 5 6 11 6 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 2 13 13 26 27 28 27 28 28 115.3173 109.1964 110.6521 108.1381 111.952 107.9582 108.8315 116.6688 109.8377 108.8304 108.9243 106.2719 105.71 117.2141 111.8201 108.4277 107.0841 108.3283 102.9866 115.1886 107.5354 109.7869 108.0478 109.9982 105.824 117.9938 109.9636 106.9733 108.3012 108.0117 104.7873 112.6449 111.2398 107.2261 111.4004 107.5859 106.3824 115.5101 109.5129 107.5331 109.8074 108.6438 105.3171 126.5436 109.4026 124.0538 109.7818 109.8411 109.3529 110.6723 108.5607 108.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 11 11 4 4 2 2 -1 -2 179.9993 estimate D2E/DX2|estimate D2E/DX2 179.9919 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 12 12 12 4 4 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 4 4 4 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 6 11 2 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 26 27 28 26 27 28 -177.2313 59.1094 -59.9989 -0.0012 179.977 -54.3197 -178.8626 65.8502 68.5671 -55.9758 -171.263 -171.6658 63.7913 -51.4959 38.8677 -85.3076 161.8279 -83.1899 152.6348 39.7703 157.5561 33.3808 -79.4837 -57.7556 -178.2638 67.0535 67.2501 -53.2581 -167.9409 -179.2806 60.2113 -54.4715 42.341 -82.5103 164.237 168.8749 44.0236 -69.2291 -80.6701 154.4786 41.2259 75.6864 -50.2101 -166.1433 -164.0861 70.0174 -45.9158 -49.0125 -174.909 69.1579 33.8077 -90.7645 155.2899 159.4748 34.9026 -79.043 -87.557 147.8709 33.9253 -84.601 39.8181 154.5162 41.2088 165.6279 -79.674 157.4402 -78.1407 36.5574 60.7533 -61.1587 179.7563 -119.2679 118.8201 -0.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 29721 LenC2= 5664 LenP2D= 19734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.68D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00120 0.00508 0.00685 0.00789 0.01682 0.01904 0.02084 0.02852 0.03177 0.03514 0.03582 0.04347 0.04433 0.04612 0.04658 0.04725 0.04838 0.05205 0.05346 0.05905 0.06289 0.06816 0.07195 0.07262 0.07350 0.07434 0.08283 0.08511 0.08813 0.08899 0.08985 0.09034 0.09066 0.09265 0.11737 0.12469 0.12672 0.12785 0.15056 0.15748 0.16157 0.16442 0.16527 0.18948 0.21064 0.21410 0.23106 0.25196 0.26736 0.27637 0.28582 0.28677 0.29424 0.29508 0.29654 0.31209 0.33410 0.33734 0.33776 0.33827 0.33863 0.33933 0.33936 0.33955 0.34008 0.34018 0.34115 0.34319 0.34365 0.34457 0.34554 0.35194 0.37430 0.42358 0.51958 0.89970 1.21393 RFO step: Lambda=-8.58708289D-08. 1 2 3 0.00090153 0.00000123 0.00000000 0.00000127 0.00000045 0.00000045 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 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 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 2.85124 2.66258 2.35837 2.25395 2.94213 2.94730 2.81168 2.91906 2.09252 2.09019 2.92936 2.08393 2.09148 2.92761 2.09444 2.09151 2.93595 2.09046 2.09394 2.92774 2.09676 2.09337 2.09284 2.09325 2.85799 2.08284 2.08833 2.07803 2.06994 1.82595 1.97145 1.89404 1.98130 1.87475 1.91130 2.02918 1.85803 1.88619 1.91975 1.89762 1.86632 2.03989 1.90082 1.84636 1.88330 1.91598 1.87097 2.03809 1.85843 1.90188 1.90584 1.89144 1.86048 2.05693 1.89955 1.84466 1.89980 1.90607 1.84524 1.97433 1.92806 1.87929 1.93367 1.89159 1.85153 2.02601 1.90953 1.88289 1.87628 1.90829 1.85355 2.15613 1.91515 2.21167 1.93632 1.90861 1.91357 1.87633 1.92846 1.89980 3.20968 3.14710 -3.04271 1.07724 -1.04554 -0.04286 3.07699 -1.00546 3.13253 1.13288 1.15144 -0.99375 -2.99340 -3.01617 1.12183 -0.87782 0.61211 -1.52670 2.75041 -1.46309 2.68128 0.67521 2.72513 0.58632 -1.41976 -0.96640 -3.09973 1.18286 1.14624 -0.98710 -2.98770 -3.09874 1.05111 -0.94949 0.78932 -1.38359 2.92462 2.93716 0.76426 -1.21072 -1.31250 2.79778 0.82280 1.30990 -0.86905 -2.88361 -2.86483 1.23941 -0.77515 -0.84473 -3.02368 1.24495 0.52479 -1.60163 2.67235 2.69758 0.57115 -1.43805 -1.57892 2.57784 0.56863 -1.43484 0.70912 2.71413 0.74106 2.88502 -1.39315 2.76574 -1.37349 0.63153 0.75006 -1.31662 2.88487 -2.41414 1.80236 -0.27934 0.00012 -0.00012 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 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-0.00004 0.00001 -0.00002 -0.00001 -0.00011 -0.00015 -0.00013 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00006 0.00009 0.00014 0.00012 0.00015 0.00005 0.00003 0.00006 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 -0.00012 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 0.00012 0.00014 0.00011 0.00014 0.00016 0.00014 0.00015 0.00017 0.00015 -0.00057 -0.00063 -0.00055 -0.00066 -0.00071 -0.00064 0.00033 -0.00016 0.00002 0.00001 -0.00009 -0.00016 0.00000 0.00004 0.00000 0.00002 0.00011 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00011 -0.00006 -0.00001 0.00006 0.00007 -0.00009 0.00006 -0.00030 0.00011 0.00012 0.00007 0.00009 -0.00007 0.00005 -0.00006 0.00000 -0.00001 0.00016 -0.00007 -0.00006 -0.00004 0.00003 -0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00006 0.00006 0.00002 -0.00006 -0.00011 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00006 0.00019 -0.00024 -0.00013 -0.00008 0.00012 0.00028 -0.00007 -0.00012 -0.00011 -0.00005 0.00004 -0.00008 0.00000 -0.00025 0.00006 -0.00043 -0.00036 -0.00033 -0.00035 -0.00027 -0.00025 -0.00010 -0.00003 0.00000 0.00036 0.00035 0.00045 0.00035 0.00034 0.00044 0.00007 0.00006 0.00016 0.00007 0.00011 0.00012 0.00000 0.00004 0.00005 -0.00005 -0.00001 0.00000 -0.00006 -0.00007 -0.00015 -0.00007 -0.00008 -0.00016 -0.00011 -0.00013 -0.00020 0.00011 0.00010 0.00006 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00002 -0.00005 -0.00006 -0.00005 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00007 0.00003 0.00003 0.00007 0.00005 0.00004 0.00009 -0.00227 -0.00248 -0.00236 -0.00194 -0.00215 -0.00203 0.00048 -0.00022 0.00001 0.00001 -0.00017 -0.00025 -0.00002 0.00004 0.00001 0.00002 0.00009 0.00001 0.00006 0.00000 0.00001 0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00015 -0.00006 -0.00002 0.00008 0.00004 -0.00012 0.00005 -0.00040 0.00013 0.00016 0.00015 0.00009 -0.00006 0.00007 -0.00006 -0.00003 -0.00002 0.00019 -0.00002 -0.00003 -0.00006 -0.00002 -0.00008 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00003 0.00006 0.00005 -0.00001 -0.00004 -0.00009 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00011 0.00014 -0.00024 -0.00009 -0.00012 0.00009 0.00033 -0.00006 -0.00014 -0.00008 -0.00008 -0.00006 -0.00017 -0.00011 -0.00026 -0.00003 -0.00044 -0.00038 -0.00036 -0.00038 -0.00032 -0.00030 0.00000 0.00006 0.00008 0.00034 0.00029 0.00041 0.00036 0.00031 0.00043 -0.00004 -0.00008 0.00003 0.00006 0.00010 0.00011 0.00001 0.00005 0.00005 -0.00007 -0.00003 -0.00003 0.00002 -0.00002 -0.00006 0.00007 0.00004 0.00000 -0.00006 -0.00010 -0.00014 0.00010 0.00007 0.00003 0.00002 -0.00001 -0.00004 0.00006 0.00003 -0.00001 -0.00017 -0.00019 -0.00017 -0.00009 -0.00011 -0.00009 -0.00013 -0.00016 -0.00013 0.00014 0.00016 0.00018 0.00017 0.00019 0.00021 0.00020 0.00022 0.00024 -0.00283 -0.00311 -0.00291 -0.00259 -0.00287 -0.00267 2.85172 2.66236 2.35838 2.25396 2.94196 2.94706 2.81166 2.91910 2.09253 2.09021 2.92945 2.08394 2.09154 2.92761 2.09444 2.09152 2.93588 2.09046 2.09395 2.92770 2.09678 2.09338 2.09285 2.09327 2.85814 2.08277 2.08831 2.07810 2.06998 1.82583 1.97151 1.89363 1.98143 1.87491 1.91144 2.02927 1.85798 1.88626 1.91969 1.89758 1.86630 2.04008 1.90079 1.84634 1.88325 1.91595 1.87089 2.03813 1.85836 1.90188 1.90583 1.89145 1.86051 2.05699 1.89961 1.84465 1.89976 1.90599 1.84526 1.97432 1.92807 1.87927 1.93369 1.89156 1.85156 2.02600 1.90953 1.88285 1.87630 1.90832 1.85355 2.15624 1.91529 2.21143 1.93622 1.90848 1.91366 1.87666 1.92840 1.89965 3.20960 3.14703 -3.04277 1.07707 -1.04564 -0.04312 3.07696 -1.00591 3.13215 1.13251 1.15106 -0.99407 -2.99370 -3.01617 1.12189 -0.87774 0.61245 -1.52640 2.75082 -1.46274 2.68160 0.67563 2.72509 0.58624 -1.41973 -0.96633 -3.09963 1.18296 1.14624 -0.98705 -2.98765 -3.09881 1.05108 -0.94951 0.78933 -1.38361 2.92455 2.93724 0.76430 -1.21073 -1.31256 2.79768 0.82266 1.31000 -0.86898 -2.88358 -2.86480 1.23940 -0.77519 -0.84467 -3.02365 1.24494 0.52463 -1.60183 2.67218 2.69749 0.57104 -1.43814 -1.57905 2.57768 0.56850 -1.43470 0.70928 2.71431 0.74124 2.88521 -1.39294 2.76594 -1.37327 0.63176 0.74723 -1.31973 2.88195 -2.41673 1.79949 -0.28201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000018 0.006614 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.927188e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 4 12 12 11 5 6 11 7 14 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 28 1.5088 1.409 1.248 1.1927 1.5569 1.5596 1.4879 1.5447 1.1073 1.1061 1.5501 1.1028 1.1068 1.5492 1.1083 1.1068 1.5536 1.1062 1.1081 1.5493 1.1096 1.1078 1.1075 1.1077 1.5124 1.1022 1.1051 1.0996 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 1 1 1 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 2 12 12 12 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 12 5 6 11 6 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 2 13 13 26 27 28 27 28 28 118.5987 104.6192 112.956 108.5203 113.5203 107.415 109.5091 116.2635 106.4574 108.0709 109.9935 108.7253 106.9325 116.8772 108.9089 105.7888 107.9054 109.7773 107.1987 116.7738 106.4803 108.9698 109.1964 108.3713 106.5977 117.8534 108.8365 105.691 108.8505 109.21 105.7246 113.1208 110.4695 107.6753 110.791 108.3804 106.085 116.0817 109.4079 107.8817 107.5027 109.3368 106.2009 123.5371 109.7302 126.7194 110.9427 109.3551 109.6398 107.5059 110.4924 108.8503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 3 11 4 2 -1 183.9009 -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 12 12 12 4 4 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 4 4 4 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 5 6 11 2 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 26 27 28 26 27 -174.3346 61.7215 -59.9049 -2.4559 176.2983 -57.6089 179.4808 64.9092 65.9725 -56.9378 -171.5094 -172.8137 64.2761 -50.2956 35.0713 -87.4733 157.5868 -83.8291 153.6263 38.6865 156.1383 33.5937 -81.3462 -55.3704 -177.6017 67.7727 65.6745 -56.5569 -171.1824 -177.5447 60.224 -54.4016 45.2244 -79.274 167.5681 168.2871 43.7887 -69.3692 -75.2005 160.301 47.1432 75.0516 -49.7929 -165.2186 -164.1425 71.013 -44.4127 -48.3994 -173.2439 71.3304 30.0685 -91.7668 153.1142 154.56 32.7247 -82.3943 -90.4653 147.6994 32.5804 -82.2102 40.6295 155.5084 42.4599 165.2995 -79.8216 158.4652 -78.6951 36.1838 42.9753 -75.437 165.2907 -138.3202 103.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310115 0.000000 3.368122 3.302827 0.000000 1.424785 2.717000 2.640493 0.000000 2.417505 4.232416 3.442530 1.539950 0.000000 2.438255 2.808406 3.458952 1.538955 2.551807 0.000000 2.964495 5.029350 4.918838 2.610616 1.527289 3.212572 0.000000 2.883379 3.345591 4.891299 2.618572 3.368184 1.528665 3.342191 0.000000 3.570774 5.229189 5.670979 3.161989 2.577878 3.004523 1.526076 2.577705 0.000000 3.130600 4.380916 5.704615 3.106916 3.249141 2.617109 2.537442 1.524639 1.523105 0.000000 2.352519 2.764362 1.160226 1.480268 2.443011 2.455653 3.852405 3.835042 4.550230 4.557126 0.000000 1.362026 1.223513 3.567502 2.354750 3.677767 2.876050 4.269027 3.205878 4.635161 3.834438 2.802493 0.000000 2.336074 2.407584 4.838628 3.659882 4.736740 4.239047 5.026947 4.206669 5.429122 4.507354 4.158555 1.498646 0.000000 3.366082 4.844902 3.538506 2.174226 1.098801 2.765061 2.151397 3.748987 2.879949 3.771602 2.716414 4.508291 5.701441 0.000000 2.708041 4.623916 3.387607 2.161946 1.099706 3.487059 2.117352 4.353945 3.480187 4.168888 2.601903 3.967177 4.864634 1.752452 0.000000 2.931807 2.352367 3.296588 2.197938 3.468544 1.098236 4.283811 2.128224 4.075571 3.503850 2.548980 2.886446 4.308171 3.613227 4.279899 0.000000 3.349350 3.810463 3.726293 2.155998 2.626944 1.099905 3.308090 2.145709 2.982515 3.025853 2.847589 3.935322 5.312831 2.390254 3.630732 1.720124 0.000000 3.961995 6.058844 5.537926 3.516672 2.132540 4.149223 1.097677 4.338762 2.138166 3.449928 4.572699 5.299766 6.020990 2.403691 2.409202 5.218881 4.039725 0.000000 2.732888 4.971574 5.242038 2.925520 2.161062 3.719302 1.096946 3.660983 2.162683 2.706681 4.177108 4.006803 4.454774 3.054360 2.404833 4.723272 4.081868 1.750674 0.000000 2.888540 2.851595 5.137263 3.059993 4.083627 2.164299 4.095003 1.096651 3.468395 2.139444 4.146305 2.766307 3.561678 4.616479 4.945263 2.358431 3.025369 5.154361 4.167058 0.000000 3.951890 4.109455 5.553444 3.501953 4.148021 2.127024 4.086777 1.098592 3.034883 2.137115 4.578227 4.182737 5.196840 4.293170 5.201403 2.478174 2.315828 4.967509 4.551208 1.739120 0.000000 4.145730 5.532912 5.643538 3.380358 2.786988 2.927536 2.177498 2.734268 1.095853 2.176877 4.599794 5.149995 6.143223 2.664153 3.786780 3.938374 2.515411 2.554559 3.079789 3.787100 2.867698 0.000000 4.458045 6.205558 6.716890 4.205340 3.475464 4.081517 2.127440 3.457542 1.097688 2.129563 5.598719 5.525674 6.137195 3.756734 4.232150 5.135859 4.030689 2.338246 2.519750 4.254885 3.792420 1.756235 0.000000 2.739289 4.198618 5.791600 3.201313 3.414473 3.119810 2.641640 2.155316 2.157722 1.097045 4.646486 3.408817 3.762582 4.191394 4.125290 3.938798 3.767007 3.600624 2.349257 2.320458 2.994463 3.067941 2.583336 0.000000 4.161277 5.192747 6.734601 4.174603 4.291243 3.479131 3.430733 2.130252 2.143340 1.097746 5.600529 4.716991 5.251340 4.715657 5.221193 4.246571 3.774875 4.193200 3.572594 2.569850 2.278274 2.629265 2.300728 1.744935 0.000000 2.608461 3.102533 5.606274 3.955167 4.854758 4.374927 4.808976 3.975897 5.036018 3.998604 4.772475 2.132843 1.092903 5.855224 5.088987 4.608769 5.430025 5.802312 4.136130 3.298525 4.947680 5.857075 5.599072 3.114879 4.601237 0.000000 2.612434 3.100852 4.860584 3.958166 4.833273 4.857789 5.172373 5.001203 5.845681 5.145314 4.290872 2.133516 1.092804 5.843759 4.711845 5.007794 5.871550 6.057767 4.495455 4.499249 6.046500 6.606147 6.515055 4.336832 5.965371 1.797750 0.000000 3.274023 2.546294 5.320646 4.470689 5.689987 4.857498 6.050690 4.797952 6.343404 5.291409 4.789099 2.128040 1.093735 6.595273 5.847577 4.701743 5.950511 7.068688 5.523215 3.984767 5.679259 6.998713 7.068915 4.605856 5.939297 1.775295 1.775637 0.000000 1.0837547 0.7181854 0.5793439 -9.94021 -9.91349 -9.90809 -9.90487 -9.89890 -9.89842 -9.89370 -9.89111 -1.05602 -0.96932 -0.85032 -0.78072 -0.73104 -0.71093 -0.69022 -0.62666 -0.60911 -0.57585 -0.53456 -0.51141 -0.46720 -0.45918 -0.43789 -0.43482 -0.41557 -0.40925 -0.39757 -0.39008 -0.37216 -0.36856 -0.35742 -0.35283 -0.33958 -0.32671 -0.31813 -0.30924 -0.30279 -0.29982 -0.29350 -0.29159 -0.28089 -0.27449 -0.27002 -0.23540 -0.05125 -0.02158 0.00246 0.05891 0.07219 0.08838 0.09504 0.09682 0.10373 0.11846 0.12484 0.12674 0.13523 0.14329 0.14555 0.14829 0.15868 0.17034 0.17578 0.17938 0.18501 0.19437 0.20272 0.21178 0.22203 0.22926 0.23727 0.24567 0.25090 0.25731 0.26812 0.27042 0.27472 0.28683 0.29276 0.30650 0.32561 0.33020 0.34397 0.34686 0.36060 0.37628 0.38705 0.38929 0.39690 0.40622 0.41132 0.44380 0.45652 0.47432 0.47833 0.49378 0.50110 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13230 0.85927 0.94312 0.92006 1.16228 1.08609 1.21416 0.31726 0.23779 0.37704 1.13249 0.85915 0.97444 0.85741 1.11422 1.21342 1.06886 0.34604 0.40132 0.24091 1.16038 0.82963 0.94878 0.74223 0.98451 0.92448 0.82762 0.17130 0.18358 0.20479 1.17438 0.81380 0.75027 0.48655 0.88560 0.78657 0.88640 -0.04437 -0.10413 -0.04177 1.17425 0.81412 0.72538 0.64453 0.87013 0.89580 0.91636 0.10356 0.16944 0.20321 1.17422 0.81414 0.72132 0.65582 0.93019 0.89874 0.86202 0.20260 0.14758 0.13637 1.17425 0.81420 0.72537 0.61404 0.87372 0.91168 0.89341 0.11562 0.14466 0.15701 1.17424 0.81420 0.72446 0.60649 0.89218 0.88193 0.90609 0.11711 0.13346 0.17430 1.17425 0.81422 0.72554 0.60818 0.90254 0.88480 0.89469 0.14981 0.09771 0.11461 1.17425 0.81421 0.72487 0.61023 0.89079 0.88766 0.90295 0.13245 0.13516 0.14457 1.17457 0.81354 0.78180 0.30185 0.89809 0.85686 0.79475 0.15631 0.20435 0.23818 1.17455 0.81394 0.81243 0.20061 0.77149 0.84052 0.86490 0.11113 0.06236 0.06763 1.17413 0.81428 0.72745 0.71043 0.94657 0.89759 0.92220 0.20904 0.17448 0.19805 0.51461 0.25313 0.51558 0.25142 0.51134 0.20024 0.51681 0.25571 0.51865 0.26580 0.51694 0.25814 0.52049 0.25446 0.51814 0.26079 0.51877 0.28193 0.51971 0.27974 0.51905 0.26746 0.52022 0.27119 0.50795 0.24894 0.50720 0.24110 0.50784 0.24270 4.4048 2.4187 1.4919 5.2419 -85.5433 -79.4493 -76.3951 -9.4243 -6.1798 1.2067 -5.0807 1.0133 4.0674 -9.4243 -6.1798 1.2067 8.2815 15.9514 -3.0806 10.2474 17.4721 14.9459 -4.8869 -4.5668 7.4903 -5.0124 -1608.9831 -974.0505 -487.3230 -36.9169 -22.3236 -58.3831 -2.4959 -2.0270 -2.5341 -453.2677 -336.7741 -237.9751 4.2011 -13.5987 3.8274 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342148 0.000000 3.491495 3.553690 0.000000 1.508814 2.835450 2.679074 0.000000 2.426163 4.330222 3.446233 1.556908 0.000000 2.558248 3.020432 3.526863 1.559646 2.606634 0.000000 2.958810 5.090695 4.948301 2.634092 1.544699 3.247565 0.000000 2.968823 3.463681 4.976021 2.649799 3.439470 1.550150 3.392316 0.000000 3.613725 5.339326 5.733731 3.203335 2.634808 3.044608 1.549224 2.632608 0.000000 3.204700 4.471546 5.805285 3.165022 3.325718 2.658420 2.585610 1.553639 1.549292 0.000000 2.432377 2.926567 1.192739 1.487878 2.454455 2.489219 3.879416 3.876651 4.600770 4.624079 0.000000 1.408977 1.247996 3.798240 2.509370 3.761094 3.114838 4.318970 3.375199 4.746558 3.960364 2.970533 0.000000 2.389829 2.470184 5.051442 3.811087 4.777390 4.504696 5.045516 4.455122 5.544116 4.692851 4.308713 1.512386 0.000000 3.380659 4.965804 3.478231 2.151030 1.107316 2.780468 2.186758 3.806579 2.946311 3.842013 2.682906 4.611545 5.764317 0.000000 2.671580 4.653716 3.355769 2.171573 1.106081 3.533828 2.169451 4.416844 3.557155 4.253587 2.591212 3.974115 4.806102 1.778479 0.000000 3.027914 2.591624 3.336352 2.182503 3.498290 1.102767 4.310516 2.161062 4.127543 3.556610 2.538636 3.127154 4.596265 3.609609 4.287097 0.000000 3.434977 4.057979 3.764663 2.144008 2.638088 1.106764 3.291297 2.188361 2.980842 3.044003 2.865359 4.165068 5.551746 2.367246 3.642802 1.778424 0.000000 3.948097 6.126788 5.544525 3.540698 2.141459 4.195952 1.108329 4.410462 2.181202 3.515055 4.594170 5.340373 6.003010 2.449648 2.454342 5.257634 4.035034 0.000000 2.676628 4.947642 5.283534 2.943644 2.173147 3.739083 1.106781 3.675403 2.169306 2.725488 4.202421 3.970402 4.385737 3.089233 2.453985 4.727400 4.059344 1.775994 0.000000 2.919711 2.875459 5.194762 3.051884 4.111250 2.175780 4.117192 1.106225 3.518938 2.179022 4.145441 2.866075 3.800852 4.637338 4.951488 2.378487 3.072569 5.197194 4.144792 0.000000 4.046580 4.241598 5.626062 3.535454 4.247542 2.135381 4.173988 1.108064 3.132352 2.185057 4.615482 4.361865 5.463337 4.383898 5.292755 2.498287 2.378845 5.086318 4.600102 1.765202 0.000000 4.202806 5.688185 5.681754 3.404983 2.839844 2.950091 2.198518 2.790053 1.109558 2.202680 4.634962 5.300632 6.297211 2.724026 3.860520 3.983375 2.497886 2.601123 3.094922 3.847591 2.972676 0.000000 4.505306 6.312519 6.785753 4.260218 3.534743 4.133478 2.160873 3.527945 1.107764 2.170206 5.659187 5.629938 6.241721 3.829309 4.318640 5.202484 4.036022 2.386160 2.549518 4.331708 3.907726 1.771822 0.000000 2.785204 4.232307 5.899616 3.259000 3.462223 3.171522 2.658007 2.187193 2.158445 1.107482 4.712983 3.476896 3.901047 4.237332 4.179331 3.996201 3.787463 3.626367 2.331982 2.353995 3.043112 3.080947 2.601105 0.000000 4.246964 5.291603 6.843814 4.240368 4.379367 3.524350 3.493648 2.167408 2.182617 1.107702 5.675056 4.852650 5.464448 4.800787 5.319978 4.311973 3.804621 4.277576 3.609572 2.642536 2.333960 2.668527 2.357081 1.771458 0.000000 2.548490 3.261040 5.720977 4.030970 4.744755 4.674468 4.668495 4.343044 5.090342 4.230905 4.833590 2.166512 1.102190 5.793713 4.827627 4.978013 5.675796 5.593072 3.860701 3.749607 5.368129 5.973298 5.630974 3.278121 4.910969 0.000000 2.773692 3.075092 4.989050 4.159507 4.964738 5.137532 5.355927 5.310382 6.114464 5.479631 4.412035 2.148576 1.105097 5.965656 4.742552 5.244392 6.118445 6.198761 4.649918 4.773406 6.356505 6.873131 6.801300 4.671208 6.330134 1.780123 0.000000 3.323725 2.643627 5.687144 4.633916 5.748266 5.096167 6.025193 4.934441 6.364835 5.331794 5.034864 2.148132 1.099644 6.685807 5.840585 5.000512 6.188577 7.021177 5.394282 4.089755 5.833456 7.081727 7.059682 4.577115 5.979662 1.809047 1.793242 0.000000 1.0062013 0.6888757 0.5588260 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= 158 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 29721 LenC2= 5643 LenP2D= 19570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.90D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.113513722825 -594.223495328572 -0.109981605748 -594.293832612132 -0.070337283560 -593.767168886073 0.526663726059 -594.406193784407 -0.639024898334 -594.439008794539 -0.032815010132 -594.451944171235 -0.012935376696 -594.452186113530 -0.000241942295 -594.452187781833 -0.000001668303 -594.452196080195 -0.000008298362 -594.452373393776 -0.000177313580 -594.452373857602 -0.000000463826 -594.452373645596 0.000000212006 -594.452373893583 -0.000000247987 -594.452373898702 -0.000000005119 -594.452373899036 -0.000000000334 -594.452373899131 -0.000000000095 -594.452373899144 -0.000000000013 -594.452373899136 0.000000000008 -594.452373899 19 5.924114332699e+02 -3.096892363309e+03 1.054536728312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73296994e+00 9.51577392e-01 5.86942694e-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 8 8 7 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 0.010783061 0.006105538 0.026524707 -0.015635210 -0.011733161 -0.033529721 -0.054707515 -0.045023919 -0.007450261 0.011927878 -0.030421694 -0.024439401 -0.000135857 -0.004520644 0.014655104 0.004478746 -0.006997363 -0.022266089 0.002512518 -0.002709223 -0.001171290 -0.001103463 0.006546157 -0.003805555 0.005387344 0.005677848 0.008075509 0.004346216 0.007510694 -0.002238243 0.048994955 0.035242891 0.005763291 -0.012050678 0.036580324 0.026742100 -0.005906801 0.005405974 -0.001654900 -0.002452549 -0.001399599 -0.006619439 -0.005535967 -0.002787692 0.002933161 -0.005629112 0.000769976 0.002991707 0.004507444 -0.006222342 0.003887676 0.002081230 -0.006371806 0.003762565 -0.001676661 0.005730557 0.002694798 -0.005462482 0.004840465 -0.000090904 0.000567378 -0.001979035 -0.006503904 0.000843765 -0.005124846 -0.006013832 0.007124967 0.000561191 0.001440820 -0.001479559 0.000379271 0.007336543 0.004151595 0.005202656 -0.002707459 0.005561508 0.003121173 0.005717659 0.001664889 -0.000271568 0.007934216 -0.003157641 0.001888176 -0.001968859 0.054707515 0.014193504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.468619950404 -594.469083322546 -0.000463372142 -594.469082743480 0.000000579066 -594.469229963586 -0.000147220106 -594.469229501247 0.000000462338 -594.469230392254 -0.000000891007 -594.469230561485 -0.000000169231 -594.469230578811 -0.000000017326 -594.469230582561 -0.000000003750 -594.469230582605 -0.000000000043 -594.469230582599 0.000000000006 -594.469230583 11 5.914614943155e+02 -3.058786864787e+03 1.036198260733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818267 -18.773083 -14.019052 -10.042609 -10.013568 -9.948462 -9.918075 -9.917647 -9.913357 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0.00759 0.00009 -0.03194 -0.01816 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 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13244 0.85919 0.94877 0.93661 1.14822 1.06248 1.19285 0.34028 0.27195 0.40351 1.13254 0.85912 0.97684 0.86694 1.11895 1.19663 1.05834 0.36292 0.40774 0.24664 1.16046 0.82959 0.95493 0.75976 0.95318 0.92450 0.82414 0.18203 0.19464 0.21935 1.17454 0.81377 0.75112 0.52292 0.86528 0.75493 0.87697 -0.04595 -0.07624 -0.03554 1.17431 0.81413 0.72605 0.65396 0.86538 0.88861 0.90428 0.11005 0.16568 0.18803 1.17429 0.81415 0.72351 0.66585 0.92172 0.89453 0.84759 0.19310 0.13883 0.12239 1.17430 0.81422 0.72460 0.62793 0.86487 0.90543 0.88484 0.10725 0.14093 0.15803 1.17430 0.81422 0.72391 0.62572 0.88567 0.87012 0.89703 0.11495 0.12567 0.17382 1.17431 0.81425 0.72370 0.63144 0.89245 0.87654 0.88388 0.14880 0.10402 0.11401 1.17431 0.81424 0.72378 0.62882 0.88214 0.87751 0.89240 0.13217 0.14082 0.13781 1.17464 0.81360 0.78635 0.33184 0.87836 0.85253 0.78027 0.15545 0.18730 0.24054 1.17469 0.81398 0.81546 0.23037 0.75265 0.80928 0.86044 0.11158 0.07571 0.06005 1.17416 0.81432 0.72666 0.72081 0.94417 0.89774 0.90511 0.21041 0.17840 0.18577 0.51170 0.26950 0.51199 0.25313 0.51033 0.22184 0.51336 0.27052 0.51393 0.27704 0.51246 0.26953 0.51525 0.26080 0.51426 0.27262 0.51356 0.29596 0.51494 0.28669 0.51458 0.27850 0.51549 0.28205 0.50407 0.24950 0.50138 0.24229 0.50458 0.24651 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 O O N 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 -0.296316 -0.226659 -0.002571 0.398209 -0.490483 -0.495950 -0.402407 -0.405421 -0.363390 -0.404006 -0.200855 0.295800 -0.757560 0.218795 0.234885 0.267828 0.216117 0.209025 0.218007 0.223955 0.213118 0.190476 0.198370 0.206918 0.202457 0.246424 0.256329 0.248906 0.00000 1.67703507e+00 9.78855589e-01 6.71148156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2626 2.4880 1.7059 5.2221 -85.2325 -80.0900 -75.8716 -9.5189 -6.9006 1.9881 -4.8344 0.3080 4.5264 -9.5189 -6.9006 1.9881 6.7513 19.7128 1.3333 10.2908 17.3483 18.2669 -6.0082 -3.0366 11.4327 -6.2796 -1641.8965 -1030.1715 -538.6219 -27.7010 -13.3557 -67.9255 -13.7796 11.0006 -13.8849 -468.3250 -348.1345 -250.7600 3.3075 -14.3678 2.5954 0 -594.4692306 6.395E-9 4.405E-5 -3.5942937,0.2290236,3.3652701,-7.0770807,-5.1304273,1.4781175 C01 [X(C10H15N1O2)] 1.6770351 0.9788556 0.6711482 @ -0.000149948 0.000144531 0.000027549 -0.000020424 0.000039338 -0.000016698 -0.000015460 -0.000002115 -0.000008553 0.000123498 -0.000133150 -0.000142331 -0.000041434 0.000038285 -0.000005963 -0.000028098 -0.000003365 0.000065855 0.000009006 0.000001248 0.000000373 0.000016733 0.000013165 0.000004390 -0.000004867 -0.000003301 0.000000005 -0.000001060 -0.000011909 -0.000002818 -0.000014710 0.000037120 0.000013607 0.000137141 -0.000143243 0.000064886 -0.000026616 0.000022383 0.000055882 -0.000004531 -0.000001819 -0.000004946 -0.000004037 -0.000003114 0.000002203 0.000000918 0.000005719 -0.000002102 0.000005315 -0.000012376 -0.000006046 -0.000008423 -0.000011578 -0.000001345 -0.000006230 -0.000002612 0.000002330 0.000011102 0.000002597 0.000005086 0.000016104 -0.000000440 0.000004257 -0.000000714 -0.000007851 -0.000000872 -0.000003462 -0.000004332 0.000008212 0.000002038 -0.000001010 0.000004285 0.000004601 -0.000001711 -0.000000569 0.000003905 0.000006618 -0.000033729 -0.000004575 0.000001225 -0.000028920 0.000004229 0.000031697 -0.000004028 166.11249999999995 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000051257 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17986.inp" -scrdir="/scratch/" chk=000051257-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051257 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000487 0.000129 0.142383 0.032776 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.146407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.6579158217 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342148 0.000000 3.491495 3.553690 0.000000 1.508813 2.835450 2.679073 0.000000 2.426163 4.330222 3.446233 1.556908 0.000000 2.558247 3.020431 3.526862 1.559645 2.606633 0.000000 2.958810 5.090694 4.948300 2.634092 1.544699 3.247564 0.000000 2.968822 3.463681 4.976021 2.649799 3.439470 1.550150 3.392316 0.000000 3.613724 5.339325 5.733731 3.203334 2.634808 3.044608 1.549224 2.632608 0.000000 3.204700 4.471546 5.805284 3.165022 3.325719 2.658420 2.585610 1.553639 1.549292 0.000000 2.432378 2.926568 1.192738 1.487878 2.454455 2.489219 3.879416 3.876652 4.600770 4.624079 0.000000 1.408976 1.247996 3.798240 2.509369 3.761094 3.114838 4.318970 3.375199 4.746558 3.960364 2.970533 0.000000 2.389828 2.470184 5.051441 3.811087 4.777390 4.504696 5.045515 4.455122 5.544115 4.692851 4.308712 1.512386 0.000000 3.380659 4.965804 3.478231 2.151030 1.107315 2.780468 2.186758 3.806579 2.946310 3.842013 2.682906 4.611545 5.764317 0.000000 2.671580 4.653716 3.355769 2.171572 1.106082 3.533828 2.169451 4.416844 3.557155 4.253587 2.591212 3.974115 4.806101 1.778480 0.000000 3.027915 2.591624 3.336352 2.182504 3.498290 1.102767 4.310516 2.161061 4.127543 3.556610 2.538637 3.127154 4.596265 3.609609 4.287098 0.000000 3.434977 4.057979 3.764663 2.144008 2.638088 1.106764 3.291297 2.188361 2.980842 3.044003 2.865359 4.165068 5.551746 2.367246 3.642802 1.778424 0.000000 3.948097 6.126787 5.544525 3.540697 2.141459 4.195952 1.108329 4.410461 2.181202 3.515055 4.594170 5.340373 6.003009 2.449647 2.454342 5.257634 4.035034 0.000000 2.676627 4.947642 5.283534 2.943644 2.173147 3.739082 1.106781 3.675403 2.169306 2.725488 4.202421 3.970401 4.385736 3.089233 2.453985 4.727400 4.059343 1.775995 0.000000 2.919711 2.875458 5.194762 3.051884 4.111250 2.175780 4.117192 1.106226 3.518938 2.179022 4.145442 2.866074 3.800852 4.637338 4.951488 2.378487 3.072569 5.197194 4.144792 0.000000 4.046580 4.241597 5.626061 3.535455 4.247542 2.135382 4.173988 1.108064 3.132352 2.185057 4.615483 4.361865 5.463337 4.383898 5.292755 2.498286 2.378845 5.086317 4.600102 1.765203 0.000000 4.202805 5.688185 5.681754 3.404982 2.839844 2.950091 2.198518 2.790053 1.109558 2.202680 4.634962 5.300631 6.297210 2.724025 3.860520 3.983375 2.497885 2.601122 3.094921 3.847591 2.972676 0.000000 4.505306 6.312519 6.785753 4.260218 3.534744 4.133478 2.160874 3.527945 1.107764 2.170206 5.659188 5.629938 6.241721 3.829309 4.318641 5.202483 4.036022 2.386161 2.549519 4.331708 3.907725 1.771822 0.000000 2.785204 4.232306 5.899615 3.259000 3.462223 3.171522 2.658006 2.187194 2.158445 1.107482 4.712983 3.476897 3.901047 4.237332 4.179331 3.996201 3.787464 3.626367 2.331981 2.353995 3.043113 3.080947 2.601105 0.000000 4.246964 5.291603 6.843814 4.240368 4.379368 3.524350 3.493648 2.167408 2.182617 1.107702 5.675057 4.852651 5.464447 4.800787 5.319979 4.311973 3.804621 4.277576 3.609573 2.642536 2.333960 2.668527 2.357081 1.771459 0.000000 2.548491 3.261039 5.720977 4.030970 4.744755 4.674468 4.668495 4.343045 5.090342 4.230905 4.833590 2.166512 1.102190 5.793713 4.827627 4.978013 5.675797 5.593073 3.860701 3.749607 5.368129 5.973298 5.630975 3.278122 4.910970 0.000000 2.773693 3.075093 4.989050 4.159507 4.964738 5.137532 5.355927 5.310383 6.114463 5.479631 4.412036 2.148576 1.105097 5.965656 4.742552 5.244393 6.118446 6.198761 4.649917 4.773406 6.356505 6.873131 6.801300 4.671208 6.330135 1.780123 0.000000 3.323725 2.643627 5.687144 4.633916 5.748266 5.096167 6.025193 4.934441 6.364835 5.331794 5.034865 2.148132 1.099644 6.685807 5.840585 5.000512 6.188578 7.021177 5.394282 4.089754 5.833456 7.081727 7.059682 4.577115 5.979661 1.809047 1.793242 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,10,7,8,5,6,11,12,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:8.2,9.3,11.1,12.1/rA:28OO1N1CCCCCCCC2C3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8s9;s3s4;s1s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0062013 0.6888758 0.5588260 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= 29721 LenC2= 5643 LenP2D= 19570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.90D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.147482805352 -594.245860606184 -0.098377800832 -594.277640875743 -0.031780269559 -593.869237082404 0.408403793339 -594.440875403539 -0.571638321135 -594.466239562794 -0.025364159255 -594.468985805440 -0.002746242645 -594.469216859887 -0.000231054448 -594.469236818936 -0.000019959049 -594.469239880227 -0.000003061290 -594.469124874297 0.000115005930 -594.469125550027 -0.000000675730 -594.469125492046 0.000000057981 -594.469125565468 -0.000000073423 -594.469125585689 -0.000000020221 -594.469125586150 -0.000000000460 -594.469125586230 -0.000000000080 -594.469125586234 -0.000000000004 -594.469125586245 -0.000000000012 -594.469125586 19 5.914620908583e+02 -3.058787822774e+03 1.036198690508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 1.26D+02 3.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 8.43D+01 1.90D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.69D-01 7.55D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.46D-04 1.12D-03. 45 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.81D-08 2.91D-05. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 1.28D-12 8.58D-08. 1 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 4.58D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.625 -4.274 117.097 -3.438 2.048 100.875 196.282 -16.858 195.733 -18.462 10.355 179.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.400S 2017-05-16T02:18:00.000+02:00 -18.81824 -18.77305 -14.01904 -10.04258 -10.01356 -9.94844 -9.91807 -9.91765 -9.91335 -9.90368 -9.90362 -9.89997 -9.89718 -1.01821 -0.94462 -0.83989 -0.77081 -0.72013 -0.70360 -0.68885 -0.61985 -0.60443 -0.55893 -0.52888 -0.50825 -0.46086 -0.44660 -0.43037 -0.42704 -0.41206 -0.40362 -0.39317 -0.38759 -0.36964 -0.36833 -0.35328 -0.34683 -0.33579 -0.32562 -0.32102 -0.30614 -0.30259 -0.29675 -0.28885 -0.28800 -0.28155 -0.27709 -0.26682 -0.23630 -0.05895 -0.03958 -0.01041 0.05546 0.06729 0.07554 0.08877 0.09485 0.09755 0.11343 0.11869 0.12138 0.12843 0.13578 0.14093 0.14831 0.15078 0.15650 0.16370 0.17147 0.17820 0.18351 0.19425 0.20040 0.21432 0.22073 0.22365 0.24055 0.24335 0.25424 0.25694 0.26719 0.27163 0.28376 0.29220 0.30097 0.31837 0.32546 0.33526 0.34247 0.35347 0.36192 0.37494 0.37804 0.38445 0.39596 0.40330 0.42759 0.44860 0.46025 0.46940 0.48059 0.49835 0.51045 0.52221 0.53318 0.53762 0.56301 0.58044 0.58968 0.63016 0.64628 0.67766 0.70067 0.74272 0.75444 0.80443 0.84067 0.84841 0.86174 0.88332 0.90312 0.94081 0.96251 0.96961 0.97956 1.00934 1.02928 1.04770 1.07627 1.08534 1.09791 1.11959 1.12105 1.12805 1.13521 1.15488 1.16341 1.19581 1.20897 1.25563 1.28962 1.33651 1.37755 1.45344 1.53707 1.67133 1.79280 22.36090 22.44331 22.54642 22.55668 22.60115 22.60513 22.63886 22.65794 22.67669 22.69137 31.49043 41.51974 41.55806 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 O O N 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 -0.296378 -0.226772 -0.002641 0.398260 -0.490441 -0.495967 -0.402499 -0.405330 -0.363155 -0.404194 -0.200734 0.296004 -0.757513 0.218780 0.234860 0.267819 0.216069 0.209027 0.217986 0.223945 0.213070 0.190377 0.198357 0.206941 0.202495 0.246411 0.256317 0.248906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.296378 -0.226772 -0.002641 0.398260 -0.036800 -0.012079 0.024514 0.031685 0.025578 0.005242 -0.200734 0.296004 -0.005879 0.00000 1.52094480e+00 -1.21061139e+00 -6.65618914e-01 1.21625469e+02 -4.27358537e+00 1.17096502e+02 -3.43827341e+00 2.04757029e+00 1.00875138e+02 -21.5647 -16.2560 0.0004 0.0009 0.0011 4.8607 22.3155 63.4223 76.3029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0076 63.0252 76.2733 98.7442 106.2267 134.3863 146.7342 195.6349 213.4794 267.3680 284.3169 331.5638 357.0989 383.5956 409.2216 486.8260 520.8765 531.5251 537.5320 571.3216 610.2164 715.4424 735.5382 761.8480 826.3727 840.8183 865.2653 884.2975 908.2152 945.2702 989.7068 1003.8168 1018.7474 1040.1773 1045.1908 1058.9655 1081.8549 1141.3509 1166.5754 1174.8056 1195.8380 1216.5564 1237.3162 1257.8699 1282.3022 1297.7449 1328.4388 1339.3441 1350.2786 1354.8474 1364.3651 1378.9615 1382.7877 1451.4237 1452.9319 1453.1299 1458.5722 1459.3836 1470.8589 1476.6237 1483.5316 1657.6277 2184.2001 2968.6958 2975.4696 2980.6244 2987.0035 2993.8146 3005.5260 3006.9986 3023.8876 3027.4859 3038.0237 3048.0497 3057.7616 3079.3150 3097.6662 3142.2242 1.0797 3.1792 3.5340 5.3883 3.8160 5.1699 2.7953 2.7522 6.4069 2.4157 3.0127 2.9936 2.5166 3.0046 3.0708 2.1568 4.1717 3.9218 4.3063 3.5288 3.5161 2.9795 1.6009 2.6931 2.3765 1.8774 2.8656 2.0163 4.2950 2.1759 1.9313 2.0142 2.2579 1.7355 2.6864 2.1806 1.8717 1.9862 3.0981 1.8783 2.4747 1.2086 1.3811 1.2739 1.1968 1.1617 1.3115 1.3805 1.3669 1.4454 1.3887 1.3526 1.2326 1.0708 1.0636 1.0539 1.0864 1.0850 1.0734 1.0826 1.0880 9.7510 12.6782 1.0608 1.0610 1.0620 1.0650 1.0624 1.0654 1.0375 1.0988 1.0963 1.0998 1.1005 1.1014 1.0995 1.0959 1.1017 0.0003 0.0074 0.0121 0.0310 0.0254 0.0550 0.0355 0.0621 0.1720 0.1017 0.1435 0.1939 0.1891 0.2605 0.3030 0.3012 0.6669 0.6528 0.7331 0.6786 0.7714 0.8986 0.5103 0.9210 0.9562 0.7820 1.2641 0.9289 2.0873 1.1455 1.1146 1.1958 1.3806 1.1063 1.7291 1.4408 1.2907 1.5245 2.4841 1.5274 2.0851 1.0539 1.2458 1.1876 1.1594 1.1527 1.3636 1.4590 1.4683 1.5632 1.5230 1.5154 1.3886 1.3291 1.3228 1.3112 1.3617 1.3615 1.3682 1.3908 1.4108 15.7860 35.6363 5.5082 5.5344 5.5590 5.5983 5.6105 5.6705 5.5271 5.9197 5.9205 5.9808 6.0241 6.0675 6.1429 6.1958 6.4087 1.1064 0.2539 4.1382 0.9756 0.7393 0.6968 1.8474 2.9930 9.0916 0.5275 1.4035 1.8891 0.5935 1.4247 3.2832 1.1044 1.8424 4.1632 1.3944 8.5445 2.3190 5.3603 4.7731 4.8113 10.4173 7.2151 5.6329 3.4223 111.4600 2.8538 63.1450 16.1071 2.2566 20.4845 5.7678 0.9103 3.3599 31.2172 14.9683 101.8231 152.9307 2.8523 4.1696 0.6297 1.2847 2.0930 0.4937 0.2967 0.5888 1.8288 1.5854 2.9331 50.6591 25.5996 3.5347 16.2558 13.4114 6.1237 6.2905 40.7362 7.1320 147.5909 1.8320 29.0208 20.1675 22.5353 38.2751 25.1357 13.0733 1.2511 30.4326 67.1406 17.5779 54.5280 52.5400 17.7116 6.3719 7.9046 8 8 7 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 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.04 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 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