Gaussian 09 GINC-KIMIK2034 CBGUSER 000208866 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28279.inp" -scrdir="/scratch/" chk=000208866.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 11 13 14 32 13 15 33 15 7 8 16 17 12 18 19 13 20 21 10 11 22 23 14 24 25 26 27 15 28 29 30 31 1.468 1.3773 1.4437 0.9746 1.2079 1.3802 0.9937 1.2072 1.5312 1.5316 1.11 1.1099 1.5317 1.1099 1.1099 1.5026 1.1125 1.1125 1.5286 1.5248 1.1095 1.1095 1.5297 1.1099 1.1098 1.1031 1.1031 1.4978 1.1136 1.1136 1.104 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 15 7 7 7 8 8 16 6 6 6 12 12 18 6 6 6 13 13 20 10 10 10 11 11 22 9 9 9 14 14 24 1 1 1 9 9 26 7 7 7 15 15 28 1 1 3 2 2 2 10 10 30 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 32 33 8 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 9 26 27 26 27 27 15 28 29 28 29 29 3 8 8 10 30 31 30 31 31 5 12 12 117.0457 110.1893 112.8056 111.0236 110.5653 110.562 109.6787 109.6863 105.163 110.999 110.497 110.4982 109.7315 109.7261 105.2332 111.0083 111.0427 111.0504 109.3648 109.4045 104.777 110.6093 110.8653 110.8644 109.5169 109.5161 105.3316 111.16 111.1489 111.1468 109.0729 109.0872 105.0195 103.2586 107.9187 107.9251 113.7331 113.7328 109.7684 111.1899 111.0421 111.0493 109.3995 109.4199 104.5227 121.5494 108.3529 130.0977 103.9444 108.8854 108.8962 112.4468 112.4461 109.9605 119.4741 109.3249 131.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 32 32 32 33 33 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 20 20 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 28 28 29 29 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 13 13 14 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 26 27 3 8 10 30 31 5 12 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 15 28 29 15 28 29 15 28 29 1 3 1 3 1 3 14 24 25 14 24 25 14 24 25 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 2 30 31 4 5 4 5 4 5 179.9418 -59.3432 59.2242 -0.0185 179.9685 -179.9035 60.0473 -59.8499 -0.0102 179.9836 179.9962 58.0203 -58.034 -58.0313 179.9928 63.9385 58.0164 -63.9596 179.9861 179.8899 57.9984 -58.1624 57.4022 -64.4894 179.3498 -57.6213 -179.5129 64.3263 179.9564 57.8947 -57.9507 -57.6224 -179.6841 64.4704 57.5376 -64.5242 179.6304 179.4812 -0.5333 -57.6534 122.3321 56.5788 -123.4357 179.994 58.2961 -58.2913 58.3042 -63.3937 -179.9811 -58.3178 179.9843 63.3969 179.9588 63.2863 -63.3613 -57.5604 -174.2329 59.1195 57.4797 -59.1928 174.1596 -179.8109 -62.2027 62.5684 -56.9105 60.6977 -174.5312 57.2814 174.8896 -60.3392 179.7102 -0.297 -57.2796 122.7132 56.6769 -123.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 6277 LenP2D= 20157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.57D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00346 0.00353 0.00372 0.00386 0.00429 0.00518 0.00788 0.00795 0.01047 0.01113 0.01953 0.01995 0.03382 0.03566 0.03583 0.03605 0.03712 0.04005 0.04212 0.04684 0.04820 0.04852 0.04889 0.05136 0.05262 0.05317 0.05422 0.05550 0.06007 0.08003 0.08213 0.08233 0.08254 0.09505 0.09644 0.10964 0.11077 0.12032 0.12096 0.12110 0.12133 0.12928 0.13135 0.13477 0.13501 0.15217 0.16537 0.19431 0.21802 0.21873 0.21894 0.21916 0.22029 0.22184 0.22577 0.24223 0.24884 0.25205 0.25748 0.26992 0.28861 0.29262 0.29322 0.29474 0.30168 0.31178 0.32212 0.32227 0.32263 0.32350 0.32377 0.32563 0.32601 0.32610 0.32612 0.32614 0.32641 0.32656 0.32781 0.33208 0.33254 0.33293 0.33337 0.33545 0.35611 0.41463 0.43469 0.48557 0.50349 0.52220 0.81267 1.01171 RFO step: Lambda=-1.61425634D-06. 1 2 3 0.00240435 0.00000570 0.00000000 0.00000143 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.82471 2.64282 2.78249 1.87115 2.36778 2.65591 1.88228 2.36342 2.91673 2.91109 2.09167 2.09202 2.91061 2.09195 2.09190 2.87290 2.09359 2.09293 2.92287 2.88829 2.09232 2.09226 2.89287 2.09219 2.09201 2.08991 2.08959 2.86364 2.09352 2.09340 2.10202 2.10210 2.02658 1.91232 1.90204 1.95199 1.92329 1.92269 1.90652 1.90700 1.84944 1.94988 1.92350 1.92265 1.90747 1.90744 1.85017 1.96995 1.93567 1.93816 1.88529 1.88804 1.84119 1.94089 1.92437 1.92399 1.90226 1.90338 1.86727 1.95709 1.92633 1.92607 1.89253 1.89219 1.86689 1.86698 1.89361 1.89499 1.96024 1.96068 1.88543 1.97388 1.93941 1.93986 1.88185 1.88237 1.84024 2.14528 1.92919 2.20872 1.86235 1.93538 1.93539 1.92060 1.92056 1.88982 2.12332 1.93765 2.22222 3.11520 -1.04956 0.99548 -0.00498 3.13851 -3.13929 1.05236 -1.04780 -0.00137 -3.14111 3.13737 1.01321 -1.02229 -1.02158 3.13745 1.10195 1.01294 -1.11122 3.13646 3.12384 1.00561 -1.03573 0.98998 -1.12825 3.11359 -1.02591 3.13905 1.09771 3.13813 1.01884 -1.02475 -1.01168 -3.13097 1.10863 1.00585 -1.11344 3.12615 3.11169 -0.02792 -1.02496 2.11861 0.96002 -2.17960 3.13279 1.02079 -1.03901 1.02067 -1.09133 3.13205 -1.03712 3.13407 1.07427 3.13427 1.05852 -1.07123 -1.02388 -3.09962 1.05381 1.00895 -1.06680 3.08663 3.13999 -1.04215 1.03895 -1.01182 1.08923 -3.11286 1.00917 3.11022 -1.09187 3.13617 -0.00343 -0.99558 2.14801 0.98379 -2.15581 -0.00009 -0.00001 0.00004 0.00000 -0.00031 0.00022 -0.00009 -0.00028 -0.00015 -0.00004 0.00005 0.00005 -0.00004 0.00005 0.00005 0.00017 0.00002 -0.00004 -0.00015 0.00000 0.00004 0.00005 0.00010 0.00003 0.00004 0.00002 0.00003 0.00018 0.00000 -0.00002 -0.00001 0.00000 -0.00011 0.00000 0.00022 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00014 -0.00002 -0.00001 -0.00006 -0.00007 0.00001 0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00004 -0.00001 0.00005 0.00004 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00010 -0.00019 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00024 -0.00017 -0.00007 0.00001 -0.00004 0.00005 0.00006 -0.00010 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00008 -0.00009 0.00005 -0.00011 0.00006 -0.00011 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00004 -0.00006 0.00006 -0.00004 -0.00039 0.00088 0.00012 0.00000 -0.00047 0.00061 -0.00013 -0.00041 -0.00023 0.00000 0.00010 0.00006 0.00001 0.00008 0.00007 0.00026 -0.00009 -0.00003 -0.00071 0.00016 0.00011 0.00012 0.00008 0.00010 0.00010 0.00004 0.00008 0.00044 -0.00005 -0.00007 0.00000 0.00000 -0.00028 -0.00039 0.00057 0.00008 -0.00001 0.00010 0.00004 -0.00010 -0.00011 0.00012 0.00002 0.00008 -0.00008 -0.00004 -0.00011 0.00003 0.00018 -0.00013 0.00009 -0.00028 0.00011 0.00044 0.00016 0.00023 -0.00031 -0.00027 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0.00008 0.00018 0.00009 -0.00005 0.00018 -0.00009 0.00001 0.00003 0.00021 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00004 -0.00005 -0.00003 0.00004 0.00053 0.00082 -0.00018 0.00015 0.00002 -0.00005 0.00009 -0.00003 -0.00005 0.00009 0.00005 -0.00004 -0.00004 -0.00001 0.00009 -0.00043 0.00009 0.00006 0.00035 -0.00017 0.00036 -0.00001 -0.00004 -0.00006 -0.00016 -0.00011 0.00019 0.00002 0.00001 -0.00001 -0.00005 -0.00018 -0.00010 -0.00012 -0.00017 -0.00011 0.00010 0.00038 0.00008 -0.00022 -0.00019 0.00025 0.00028 -0.00021 0.00009 -0.00010 0.00001 0.00036 -0.00005 -0.00005 -0.00012 -0.00015 0.00001 0.00025 -0.00007 -0.00018 -0.00087 -0.00113 -0.00084 -0.00004 -0.00090 -0.00005 -0.00010 -0.00004 -0.00024 0.00021 0.00019 0.00022 0.00015 0.00011 0.00014 0.00007 0.00018 0.00020 0.00014 -0.00125 -0.00109 -0.00066 -0.00129 -0.00113 -0.00070 -0.00128 -0.00111 -0.00069 -0.00021 -0.00043 0.00008 -0.00015 -0.00038 0.00013 -0.00021 -0.00044 0.00008 -0.00321 -0.00410 -0.00364 -0.00454 -0.00364 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1.90650 1.90699 1.84931 1.94995 1.92361 1.92278 1.90735 1.90737 1.85005 1.97008 1.93542 1.93812 1.88544 1.88811 1.84113 1.94168 1.92451 1.92419 1.90190 1.90294 1.86687 1.95757 1.92648 1.92628 1.89230 1.89208 1.86634 1.86671 1.89384 1.89501 1.95995 1.96043 1.88601 1.97410 1.93917 1.93963 1.88211 1.88252 1.84008 2.14565 1.92834 2.20919 1.86232 1.93536 1.93535 1.92052 1.92054 1.89002 2.12428 1.93681 2.22210 3.11597 -1.04917 0.99670 -0.00355 3.13590 -3.13939 1.05239 -1.04797 -0.00054 3.14121 3.13760 1.01347 -1.02202 -1.02134 3.13772 1.10223 1.01316 -1.11097 3.13673 3.12401 1.00567 -1.03541 0.99005 -1.12829 3.11382 -1.02566 3.13919 1.09811 3.13830 1.01869 -1.02440 -1.01141 -3.13102 1.10908 1.00586 -1.11375 3.12635 3.11242 -0.03140 -1.02435 2.11501 0.96066 -2.18316 3.13324 1.02110 -1.03825 1.02095 -1.09119 3.13265 -1.03656 3.13449 1.07514 3.13455 1.05887 -1.07124 -1.02314 -3.09883 1.05425 1.00876 -1.06693 3.08615 3.14028 -1.04195 1.03933 -1.01118 1.08977 -3.11214 1.00898 3.10994 -1.09197 3.13701 -0.00442 -0.99472 2.14704 0.98467 -2.15676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000067 0.009614 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.104490e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 11 13 14 32 13 15 33 15 7 8 16 17 12 18 19 13 20 21 10 11 22 23 14 24 25 26 27 15 28 29 30 31 1.4948 1.3985 1.4724 0.9902 1.253 1.4054 0.9961 1.2507 1.5435 1.5405 1.1069 1.107 1.5402 1.107 1.107 1.5203 1.1079 1.1075 1.5467 1.5284 1.1072 1.1072 1.5308 1.1071 1.107 1.1059 1.1058 1.5154 1.1078 1.1078 1.1123 1.1124 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 14 15 7 7 7 8 8 16 6 6 6 12 12 18 6 6 6 13 13 20 10 10 10 11 11 22 9 9 9 14 14 24 1 1 1 9 9 26 7 7 7 15 15 28 1 1 3 2 2 2 10 10 30 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 32 33 8 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 9 26 27 26 27 27 15 28 29 28 29 29 3 8 8 10 30 31 30 31 31 5 12 12 116.1147 109.5676 108.9787 111.841 110.1963 110.1623 109.2354 109.2629 105.9654 111.7196 110.2084 110.1596 109.2902 109.2883 106.0069 112.8701 110.9056 111.0484 108.019 108.1765 105.4923 111.2047 110.258 110.2368 108.9917 109.0558 106.9868 112.1329 110.3707 110.3559 108.434 108.4147 106.965 106.9699 108.496 108.5747 112.3135 112.3388 108.0271 113.0949 111.1202 111.1459 107.8219 107.8519 105.4382 122.9156 110.5342 126.5501 106.7049 110.8892 110.8898 110.0424 110.0398 108.2785 121.6571 111.019 127.3237 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 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 13 13 13 11 11 32 32 32 33 33 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 20 20 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 28 28 29 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 11 11 11 13 13 14 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 9 26 27 3 8 10 30 31 5 12 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 15 28 29 15 28 29 15 28 29 1 3 1 3 1 3 14 24 25 14 24 25 14 24 25 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 2 30 31 4 5 4 5 4 178.4879 -60.1356 57.0368 -0.2851 179.8232 -179.8678 60.2958 -60.0343 -0.0788 180.0279 179.7582 58.0527 -58.5727 -58.5321 179.7625 63.137 58.0371 -63.6684 179.7062 178.9827 57.617 -59.3431 56.7216 -64.6442 178.3957 -58.7801 179.8542 62.8941 179.8015 58.3751 -58.714 -57.9648 -179.3912 63.5196 57.631 -63.7954 179.1154 178.287 -1.5998 -58.7258 121.3874 55.0049 -124.8818 179.4955 58.4871 -59.5311 58.4799 -62.5285 179.4534 -59.4224 179.5692 61.551 179.5805 60.6489 -61.3769 -58.6638 -177.5954 60.3788 57.8084 -61.1232 176.851 179.908 -59.7106 59.5273 -57.9732 62.4082 -178.3539 57.8212 178.2025 -62.5595 179.6895 -0.1963 -57.0425 123.0717 56.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.040339 0.000000 2.257602 7.473739 0.000000 8.511334 14.551583 7.588584 0.000000 7.599746 13.526943 7.279911 2.236530 0.000000 3.697046 9.718113 2.874589 4.872957 4.408108 0.000000 4.860724 10.886004 4.390254 3.707751 2.893790 1.531249 0.000000 2.336253 8.366384 2.460696 6.192893 5.300926 1.531592 2.524524 0.000000 2.346664 3.727168 4.158540 10.840623 9.809459 6.043693 7.162544 4.648502 0.000000 3.732969 2.342778 5.157046 12.235856 11.294846 7.387086 8.593257 6.068787 1.528552 0.000000 1.467992 4.852041 2.691186 9.794715 9.015249 4.924517 6.217203 3.716555 1.524822 2.510456 0.000000 6.181337 12.219671 5.277571 2.348766 2.466402 2.524270 1.531736 3.884897 8.520060 9.897137 7.447312 0.000000 1.377271 7.252389 1.207890 7.373619 6.720056 2.500770 3.857866 1.502642 3.649867 4.912058 2.427041 5.025016 0.000000 4.868232 1.443730 6.562359 13.339672 12.213391 8.564554 9.646020 7.148871 2.522775 1.529667 3.872342 11.030062 6.163971 0.000000 7.360232 13.383591 6.695083 1.380199 1.207244 3.855012 2.499661 5.024129 9.658420 11.092890 8.704941 1.497834 6.316771 12.132039 0.000000 3.998667 9.875849 2.796603 5.011628 4.845822 1.109982 2.184234 2.173200 6.289988 7.544902 5.067752 2.766307 2.730183 8.792441 4.159602 0.000000 3.994684 9.868235 2.805068 5.009482 4.848114 1.109936 2.184157 2.173263 6.283257 7.539321 5.065039 2.766118 2.732014 8.784373 4.159900 1.763101 0.000000 4.995152 10.910837 4.833549 4.005341 2.826484 2.183292 1.109884 2.765506 7.204534 8.667443 6.392546 2.173931 4.163061 9.629432 2.733353 3.107542 2.558709 0.000000 4.998561 10.917982 4.828735 4.007715 2.822336 2.183321 1.109904 2.765640 7.210658 8.672540 6.394903 2.173876 4.162018 9.637063 2.732608 2.558669 3.107499 1.763823 0.000000 2.579950 8.379036 3.164272 6.400172 5.283197 2.192505 2.774966 1.112510 4.691719 6.151461 3.978818 4.200508 2.145745 7.106997 5.166062 2.558901 3.106965 3.100385 2.550911 0.000000 2.572170 8.368509 3.169691 6.399815 5.287356 2.192586 2.776376 1.112487 4.681225 6.142944 3.973445 4.201449 2.146237 7.095668 5.167896 3.106975 2.558003 2.552328 3.102717 1.762570 0.000000 2.552392 4.066258 4.528737 10.774546 9.626332 6.094477 7.092492 4.652702 1.109468 2.185279 2.164803 8.495346 3.866594 2.772311 9.554618 6.527112 6.275840 6.963085 7.190733 4.771124 4.420072 0.000000 2.551684 4.068311 4.529497 10.780252 9.625825 6.097906 7.094231 4.651908 1.109467 2.185266 2.164792 8.499713 3.866584 2.772404 9.557439 6.289679 6.524103 7.182968 6.970919 4.429807 4.755592 1.764302 0.000000 4.079258 2.545101 5.204559 12.442569 11.616065 7.593155 8.864437 6.366508 2.189185 1.109894 2.763238 10.103026 5.120400 2.163634 11.348081 7.789121 7.583072 8.899400 9.075906 6.630396 6.385282 2.566468 3.113551 0.000000 4.078733 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 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0.87734 0.72681 0.04042 0.07689 0.16561 1.17441 0.81422 0.74718 0.60685 0.74722 0.88586 0.95501 0.04328 0.13735 0.23931 1.17463 0.81391 0.81079 0.21268 0.86232 0.87659 0.71704 0.09152 0.09588 0.17900 0.51122 0.27453 0.51130 0.27487 0.51141 0.27341 0.51136 0.27327 0.50449 0.24800 0.50450 0.24792 0.51113 0.27798 0.51112 0.27800 0.51010 0.27217 0.51016 0.27219 0.51440 0.25762 0.51438 0.25760 0.50303 0.24113 0.50304 0.24115 0.51955 0.28611 0.51955 0.28607 0.49846 0.16052 0.47293 0.15361 -0.7487 2.0027 0.1008 2.1405 -77.2011 -99.9772 -87.2899 -20.3546 -0.7464 -0.5274 10.9550 -11.8212 0.8661 -20.3546 -0.7464 -0.5274 63.2701 3.1259 -2.7245 -42.5145 95.7405 4.0752 13.3421 -1.5458 -0.7175 -1.8473 -9199.7257 -555.5905 -134.1642 -946.7408 -50.7305 -57.2409 -11.6357 -19.6443 -6.7518 -2023.5921 -1877.4030 -96.7211 -4.4031 -11.1005 10.3725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201113 0.000000 2.330288 7.586442 0.000000 8.680437 14.870582 7.681915 0.000000 7.698061 13.842223 7.329665 2.320455 0.000000 3.775668 9.927028 2.894933 4.960461 4.437605 0.000000 4.954010 11.153993 4.424993 3.785412 2.908655 1.543466 0.000000 2.399719 8.600205 2.479917 6.297704 5.340926 1.540484 2.554316 0.000000 2.429822 3.810285 4.246279 11.105714 10.032299 6.201886 7.361146 4.812902 0.000000 3.823316 2.409846 5.214225 12.471177 11.508169 7.521441 8.774019 6.220772 1.546716 0.000000 1.494771 4.946421 2.752707 9.963964 9.127789 5.004784 6.318021 3.789022 1.528418 2.537427 0.000000 6.287549 12.468443 5.319776 2.408205 2.481686 2.552272 1.540228 3.924498 8.716149 10.066494 7.556052 0.000000 1.398521 7.391077 1.252978 7.510756 6.788913 2.550431 3.917618 1.520275 3.730905 4.981955 2.455713 5.102559 0.000000 4.983061 1.472431 6.645136 13.653962 12.515711 8.754600 9.898767 7.358045 2.553422 1.530843 3.904476 11.267847 6.266476 0.000000 7.503161 13.703302 6.766959 1.405446 1.250670 3.913823 2.549458 5.103541 9.909280 11.321635 8.852608 1.515376 6.425510 12.443210 0.000000 4.071972 10.056211 2.793379 5.093422 4.871769 1.106863 2.187932 2.172954 6.433240 7.655421 5.136696 2.793312 2.770874 8.958773 4.209075 0.000000 4.065994 10.036287 2.839341 5.087862 4.874873 1.107049 2.187636 2.173449 6.411450 7.643460 5.140091 2.788945 2.787385 8.928663 4.207940 1.767706 0.000000 5.082222 11.199049 4.877201 4.079470 2.837383 2.188197 1.107010 2.792260 7.407038 8.862816 6.495466 2.173548 4.218533 9.897376 2.782332 3.105409 2.554556 0.000000 5.091098 11.221264 4.850922 4.080813 2.830720 2.187553 1.106985 2.795598 7.430494 8.877182 6.496125 2.173504 4.210040 9.929408 2.779710 2.550717 3.104802 1.768256 0.000000 2.632811 8.654157 3.167877 6.505148 5.317484 2.195100 2.799226 1.107879 4.881570 6.332342 4.047584 4.236124 2.140242 7.363633 5.244948 2.555202 3.101805 3.120510 2.583608 0.000000 2.606532 8.613348 3.186556 6.514951 5.342365 2.196646 2.814844 1.107532 4.836543 6.299264 4.031339 4.244822 2.142042 7.311416 5.261041 3.102192 2.546020 2.597196 3.149304 1.763382 0.000000 2.643659 4.136593 4.622376 11.082526 9.903822 6.281905 7.334669 4.852903 1.107206 2.191839 2.159491 8.728504 3.962049 2.798912 9.853140 6.693781 6.421243 7.214911 7.463592 5.006264 4.622669 0.000000 2.637441 4.139775 4.647007 11.107412 9.898564 6.304764 7.343032 4.854426 1.107178 2.191547 2.160299 8.752397 3.972449 2.805979 9.865700 6.490390 6.695305 7.425507 7.246531 4.669163 4.936826 1.779896 0.000000 4.147646 2.613475 5.218646 12.614117 11.779346 7.675316 8.993623 6.475562 2.193232 1.107142 2.781460 10.213979 5.156089 2.154325 11.518476 7.840549 7.637287 9.051455 9.227068 6.764820 6.508047 2.554002 3.110040 0.000000 4.148004 2.611864 5.250560 12.642012 11.778443 7.700483 9.005358 6.481439 2.192970 1.107046 2.789485 10.240578 5.170980 2.154002 11.534289 7.675501 7.876426 9.223829 9.056404 6.522722 6.737770 3.110032 2.547027 1.779487 0.000000 2.122802 5.117499 2.721140 10.089988 9.385175 5.179390 6.549808 4.117896 2.200611 2.822886 1.105931 7.698205 2.724479 4.249451 9.037597 5.072351 5.391531 6.899864 6.656059 4.259673 4.613303 3.100486 2.538296 3.159110 2.621018 0.000000 2.123692 5.121120 2.676869 10.055117 9.381844 5.144493 6.532300 4.108040 2.200797 2.828993 1.105764 7.663685 2.703254 4.248461 9.015820 5.326017 5.039254 6.662574 6.884557 4.620317 4.264392 2.532829 3.100911 2.619176 3.180956 1.789607 0.000000 6.502996 12.607499 5.294827 2.625025 3.173755 2.805902 2.197563 4.242360 8.917086 10.202219 7.677951 1.107841 5.247735 11.462998 2.133376 2.590505 3.128698 3.103659 2.553316 4.464007 4.802911 9.063041 8.922618 10.372707 10.257479 7.660982 7.818683 0.000000 6.498335 12.590323 5.322348 2.620277 3.176228 2.808937 2.197841 4.242025 8.899883 10.192340 7.680103 1.107779 5.257247 11.437607 2.133723 3.139641 2.588989 2.551880 3.103766 4.794992 4.462782 8.862010 9.070066 10.220124 10.407905 7.876013 7.627597 1.762915 0.000000 5.119532 2.138538 6.916312 13.669852 12.449385 8.843443 9.913386 7.416736 2.803296 2.178979 4.213312 11.311155 6.435448 1.112341 12.433811 9.179411 8.964884 9.788266 9.990351 7.481741 7.203689 2.590573 3.158959 2.509140 3.083009 4.798267 4.444827 11.610636 11.439810 0.000000 5.118295 2.138579 6.939739 13.694192 12.446528 8.864007 9.922383 7.420232 2.801800 2.178979 4.217689 11.333813 6.446161 1.112386 12.446823 9.035540 9.170713 9.948083 9.828948 7.258789 7.412762 3.145225 2.596593 3.083318 2.509808 4.457100 4.801211 11.504871 11.608509 1.803015 0.000000 6.985870 0.990168 8.496728 15.664811 14.546725 10.745132 11.919500 9.373221 4.560413 3.285146 5.810876 13.271881 8.229999 2.031029 14.466118 10.909029 10.880843 11.920882 11.951361 9.379505 9.330512 4.768707 4.773342 3.529341 3.526922 6.021805 6.023388 13.441173 13.416531 2.415063 2.413506 0.000000 9.459546 15.660069 8.589940 0.996061 2.388928 5.805396 4.511235 7.061594 11.871809 13.272212 10.787347 3.273994 8.345249 14.408990 1.969255 5.983970 5.980034 4.679192 4.679438 7.195247 7.208481 11.812118 11.830407 13.444819 13.466275 10.939651 10.911990 3.539333 3.535837 14.395396 14.413875 16.430237 0.000000 3.0176796 0.1045115 0.1015395 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 6212 LenP2D= 19908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 170 170 170 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.621977035900 -766.759408199792 -0.137431163892 -766.893668927393 -0.134260727601 -765.928434309325 0.965234618068 -766.927346965811 -0.998912656486 -767.030007123396 -0.102660157585 -767.033534124672 -0.003527001276 -767.033763175933 -0.000229051261 -767.033776011382 -0.000012835449 -767.033783390387 -0.000007379005 -767.033846143299 -0.000062752912 -767.033846237139 -0.000000093841 -767.033846266107 -0.000000028968 -767.033846310951 -0.000000044844 -767.033846323468 -0.000000012517 -767.033846323862 -0.000000000394 -767.033846323881 -0.000000000019 -767.033846323879 0.000000000002 -767.033846324 18 7.641509113731e+02 -3.663933587726e+03 1.198781580456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94561830e-01 7.87940237e-01 3.96539087e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001017992 0.016553535 0.000751650 -0.013226493 -0.016377380 -0.000719626 0.007133006 -0.069295256 -0.003072935 0.020164705 -0.024475398 -0.000566774 -0.010061157 0.069733555 0.002050714 0.000848992 -0.001256249 -0.000082564 -0.000666049 0.001488431 -0.000034510 0.009900302 0.002171234 0.000171011 -0.000483566 -0.002465821 -0.000075993 -0.001799914 0.003854848 0.000116904 0.000397033 0.008016485 0.000311232 -0.010003711 -0.003679505 -0.000170935 -0.003469726 0.058021409 0.002555024 -0.001146937 -0.008060732 -0.000290629 0.009714576 -0.051119039 -0.001502433 -0.000019145 0.001786895 0.000540088 0.000002582 0.001841251 -0.000372133 0.000103725 -0.001697462 -0.000515008 0.000072648 -0.001786663 0.000415899 -0.000905401 -0.003386910 0.001716506 -0.000940368 -0.003270973 -0.002029137 0.000142714 -0.003032719 0.000284623 0.000156051 -0.002939591 -0.000575776 -0.000172216 0.003637187 0.000785008 -0.000176418 0.003707971 -0.000440990 -0.004116704 -0.002441736 -0.000182986 -0.004046146 -0.002472421 -0.000052244 0.001363969 0.003889240 0.002315109 0.001415323 0.004071920 -0.002053109 0.007788434 0.003825564 0.002917647 0.007726696 0.004122868 -0.002583518 -0.011772276 0.007730976 0.000313960 -0.002906538 0.003304486 0.000075922 0.069733555 0.013704447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.047418961005 -767.047596395045 -0.000177434041 -767.047585579686 0.000010815359 -767.047598061777 -0.000012482091 -767.047764497174 -0.000166435397 -767.047764505217 -0.000000008043 -767.047764584063 -0.000000078846 -767.047764598923 -0.000000014860 -767.047764614852 -0.000000015930 -767.047764615029 -0.000000000176 -767.047764615016 0.000000000013 -767.047764615042 -0.000000000026 -767.047764615 12 7.634463663865e+02 -3.635008336373e+03 1.184734444041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811903 -18.803391 -18.770187 -18.759967 -18.759909 -10.040888 -10.027290 -9.954720 -9.947807 -9.920835 -9.915937 -9.905821 -9.903446 -9.901726 -9.899795 -1.018206 -1.005055 -0.938107 -0.928024 -0.924907 -0.746000 -0.733711 -0.706294 -0.668303 -0.631200 -0.583436 -0.554563 -0.531722 -0.524314 -0.499638 -0.457390 -0.450918 -0.447668 -0.443246 -0.437596 -0.425041 -0.413979 -0.408045 -0.404215 -0.379036 -0.377579 -0.358639 -0.353729 -0.342646 -0.332286 -0.331384 -0.325805 -0.313541 -0.310375 -0.307684 -0.297408 -0.294627 -0.292055 -0.278027 -0.278016 -0.255554 -0.236032 -0.226545 -0.219255 -0.053465 -0.044707 0.034290 0.036048 0.050249 0.074307 0.080901 0.084306 0.094545 0.115470 0.117425 0.126293 0.131047 0.140315 0.141104 0.144103 0.152415 0.159234 0.171230 0.172153 0.179151 0.180284 0.184626 0.194842 0.199292 0.202340 0.205597 0.211252 0.222771 0.233637 0.234886 0.239303 0.246637 0.256863 0.264427 0.273277 0.283208 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2.858217 2.813050 2.548725 1.403756 1.446489 1.503823 1.609449 1.611307 1.718187 1.711431 1.248001 1.481739 1.781335 1.603729 0.979516 1.566680 0.925625 1.708687 1.105947 2.233285 1.101636 2.048985 1.364275 1.466029 1.517859 1.375299 1.939575 1.308127 1.879563 1.430246 1.372335 1.713916 1.265713 2.028684 1.121278 1.123388 1.993880 2.365719 2.250853 2.435704 2.428706 2.173904 2.265407 2.254845 1.424674 1.578102 2.119044 1.156392 1.084132 1.401838 1.148737 0.983837 1.314770 1.208149 1.222744 1.365895 2.466690 1.289969 1.556865 1.643716 1.234902 1.771488 1.288850 1.745956 1.421979 1.567491 1.316825 1.361252 1.406682 1.495987 1.640982 1.594319 1.720834 1.809090 1.322504 1.132224 1.711776 1.120968 1.658123 1.011198 1.093516 2.016776 1.260727 1.649843 1.792615 1.724020 1.319072 1.771830 1.313258 2.056924 1.950525 1.977714 1.458705 2.305582 2.395172 2.747163 1.151635 1.939826 2.596362 2.754493 3.271097 2.688345 1.378571 3.120080 1.879815 2.713532 2.188794 2.688230 2.296578 2.432505 2.264849 2.319178 2.583066 2.639525 2.893345 2.514312 2.589554 2.822008 2.722994 2.967031 2.964789 3.153466 2.851455 2.893615 2.866759 3.029966 2.957270 2.851612 3.048427 2.998203 2.802234 2.913862 2.421854 2.465746 2.653731 2.672038 2.556111 2.536556 2.559671 2.638306 2.736497 2.667328 2.798067 2.808957 2.896399 2.843091 2.936702 3.026530 2.930035 4.760145 5.067158 4.566535 5.134677 5.259472 57.405854 57.403480 57.409081 57.411979 57.402232 57.401985 57.394517 57.374819 57.381940 57.374627 105.854721 105.852156 105.850084 105.843446 105.841346 7.634463663865D+02 PT959.700S 2017-11-12T22:59:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251405 -0.443576 -0.207372 -0.420436 -0.203829 -0.365765 -0.365991 -0.532762 -0.387782 -0.362508 -0.288768 -0.497596 0.231125 -0.350697 0.165647 0.214249 0.213824 0.215186 0.215361 0.247518 0.247578 0.210886 0.210880 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85926 0.95191 0.89948 0.97269 1.18274 1.25690 0.15431 0.38947 0.46548 1.13237 0.85948 0.94598 0.91793 0.95225 1.12001 1.35865 0.20616 0.42280 0.53625 1.13254 0.85916 0.97669 0.85776 1.31330 1.05154 1.01111 0.44626 0.21055 0.38009 1.13238 0.85936 0.95510 0.89047 0.98769 1.18682 1.26696 0.20425 0.41492 0.51793 1.13255 0.85916 0.97804 0.85312 1.30854 1.05266 1.01258 0.45356 0.20778 0.37473 1.17427 0.81427 0.72276 0.62001 0.84478 0.88595 0.93227 0.04479 0.10690 0.21405 1.17428 0.81427 0.72260 0.62168 0.84458 0.88621 0.93232 0.04350 0.10846 0.21176 1.17423 0.81416 0.72427 0.65438 0.85487 0.89840 0.93482 0.07957 0.15828 0.22812 1.17426 0.81425 0.72365 0.61979 0.85562 0.88205 0.93331 0.06604 0.12965 0.18905 1.17427 0.81426 0.72583 0.60358 0.84986 0.88275 0.93539 0.04487 0.11964 0.20621 1.17444 0.81415 0.74871 0.61789 0.71294 0.88612 0.97641 0.01883 0.10045 0.21703 1.17423 0.81419 0.72672 0.63721 0.85419 0.89907 0.93677 0.06662 0.14799 0.23019 1.17468 0.81393 0.80666 0.25343 0.85610 0.85704 0.71044 0.04421 0.06443 0.17629 1.17444 0.81424 0.74375 0.61391 0.74619 0.87563 0.95012 0.04641 0.14084 0.22705 1.17473 0.81393 0.81111 0.24646 0.85351 0.85610 0.69889 0.09941 0.08175 0.18998 0.51189 0.27279 0.51213 0.27492 0.51215 0.27315 0.51207 0.27301 0.50629 0.24768 0.50648 0.24695 0.51178 0.28013 0.51175 0.27938 0.51116 0.27330 0.51120 0.27295 0.51282 0.26158 0.51257 0.26056 0.50547 0.23984 0.50551 0.23995 0.51552 0.29524 0.51551 0.29536 0.49014 0.16593 0.47327 0.15056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264639 -0.451894 -0.238993 -0.415871 -0.232710 -0.360050 -0.359647 -0.521107 -0.387671 -0.356668 -0.266969 -0.487173 0.242784 -0.332572 0.174141 0.215325 0.212947 0.214703 0.214918 0.246028 0.246573 0.208090 0.208872 0.215540 0.215854 0.225598 0.226871 0.254697 0.254549 0.189248 0.189134 0.343925 0.376170 0.00000 -3.54027145e-01 8.01170996e-01 8.41037403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8998 2.0364 0.2138 2.2366 -76.1054 -101.0170 -87.5372 -21.3194 -1.0176 -0.2250 12.1145 -12.7971 0.6826 -21.3194 -1.0176 -0.2250 47.2380 2.1743 -1.8167 -40.2224 95.2133 10.2208 12.3460 -1.3668 -0.0539 -0.6921 -9530.9327 -519.1443 -134.8133 -1019.2971 -85.7745 -25.3179 -9.3461 -19.9634 -5.4100 -2164.2202 -1966.8271 -92.4634 9.3707 -9.5812 15.4836 0 -767.0477646 4.778E-9 1.373E-4 9.0068246,-9.5143553,0.5075307,-15.850437,-0.7565728,-0.1672753 C01 [X(C10H18O5)] -0.3540271 0.801171 0.0841037 @ -0.000021435 0.000144580 -0.000056779 -0.000030966 -0.000024492 -0.000003028 0.000018430 0.000319335 -0.000186514 0.000145938 -0.000039749 -0.000072532 -0.000145498 -0.000273877 -0.000095489 0.000134145 0.000161894 -0.000014797 -0.000167622 -0.000188581 -0.000011014 0.000083046 0.000157559 -0.000080538 -0.000237555 -0.000260726 -0.000010296 0.000259544 0.000197889 0.000013046 0.000216329 -0.000030298 -0.000046284 -0.000085391 -0.000054640 -0.000093526 -0.000199548 -0.000617163 0.000429783 -0.000085045 0.000078527 0.000017280 0.000136843 0.000586052 0.000277028 -0.000012846 -0.000036880 -0.000033955 -0.000010430 -0.000040239 0.000031918 0.000022547 0.000031670 0.000041186 0.000013157 0.000042171 -0.000034528 0.000060977 0.000005467 -0.000021739 -0.000023711 -0.000015331 -0.000043506 0.000039422 0.000025480 0.000029088 0.000046300 0.000041764 -0.000024756 -0.000030224 -0.000046338 0.000002177 -0.000024478 -0.000050597 -0.000011047 -0.000036237 0.000038297 -0.000047935 -0.000008603 0.000025189 0.000057956 -0.000049661 -0.000012069 0.000003375 -0.000010826 0.000006764 -0.000017101 0.000006936 -0.000019666 0.000005551 0.000001767 -0.000009344 -0.000004835 -0.000002155 0.000001999 0.000005408 -0.000003146 -0.000144646 -0.000003598 200.10399999999993 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000208866 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19923.inp" -scrdir="/scratch/" chk=000208866-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 000208866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000138 0.071173 0.030110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.196938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.7797601717 186 432 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201112 0.000000 2.330288 7.586441 0.000000 8.680437 14.870581 7.681914 0.000000 7.698062 13.842223 7.329666 2.320454 0.000000 3.775669 9.927027 2.894933 4.960461 4.437606 0.000000 4.954011 11.153993 4.424994 3.785411 2.908654 1.543466 0.000000 2.399719 8.600205 2.479916 6.297703 5.340927 1.540484 2.554317 0.000000 2.429821 3.810285 4.246279 11.105714 10.032299 6.201885 7.361146 4.812901 0.000000 3.823316 2.409846 5.214225 12.471176 11.508169 7.521441 8.774019 6.220772 1.546716 0.000000 1.494771 4.946421 2.752707 9.963963 9.127789 5.004784 6.318021 3.789022 1.528418 2.537427 0.000000 6.287549 12.468443 5.319776 2.408205 2.481686 2.552272 1.540228 3.924498 8.716149 10.066494 7.556052 0.000000 1.398521 7.391076 1.252978 7.510756 6.788913 2.550431 3.917619 1.520275 3.730905 4.981955 2.455713 5.102559 0.000000 4.983061 1.472431 6.645136 13.653962 12.515712 8.754600 9.898767 7.358044 2.553422 1.530843 3.904476 11.267847 6.266476 0.000000 7.503161 13.703301 6.766959 1.405446 1.250670 3.913823 2.549457 5.103541 9.909279 11.321635 8.852607 1.515375 6.425510 12.443209 0.000000 4.071972 10.056211 2.793379 5.093421 4.871768 1.106863 2.187932 2.172954 6.433240 7.655421 5.136696 2.793312 2.770874 8.958773 4.209075 0.000000 4.065995 10.036287 2.839341 5.087861 4.874873 1.107049 2.187636 2.173449 6.411450 7.643460 5.140091 2.788944 2.787386 8.928663 4.207939 1.767707 0.000000 5.082222 11.199049 4.877201 4.079470 2.837384 2.188197 1.107010 2.792260 7.407038 8.862815 6.495465 2.173548 4.218533 9.897376 2.782332 3.105409 2.554555 0.000000 5.091098 11.221264 4.850922 4.080813 2.830720 2.187553 1.106984 2.795598 7.430493 8.877182 6.496125 2.173504 4.210040 9.929407 2.779710 2.550717 3.104802 1.768256 0.000000 2.632811 8.654156 3.167876 6.505147 5.317485 2.195101 2.799226 1.107879 4.881569 6.332342 4.047583 4.236125 2.140242 7.363633 5.244948 2.555202 3.101805 3.120510 2.583608 0.000000 2.606533 8.613348 3.186556 6.514951 5.342365 2.196647 2.814844 1.107533 4.836543 6.299264 4.031339 4.244822 2.142042 7.311416 5.261041 3.102192 2.546020 2.597196 3.149303 1.763382 0.000000 2.643659 4.136593 4.622376 11.082526 9.903822 6.281905 7.334669 4.852903 1.107206 2.191839 2.159491 8.728504 3.962048 2.798912 9.853140 6.693781 6.421243 7.214910 7.463591 5.006263 4.622669 0.000000 2.637441 4.139775 4.647006 11.107411 9.898564 6.304764 7.343032 4.854425 1.107178 2.191547 2.160299 8.752397 3.972449 2.805979 9.865700 6.490390 6.695305 7.425507 7.246531 4.669163 4.936827 1.779896 0.000000 4.147646 2.613475 5.218645 12.614116 11.779346 7.675316 8.993624 6.475562 2.193232 1.107141 2.781460 10.213979 5.156088 2.154325 11.518475 7.840549 7.637287 9.051455 9.227067 6.764820 6.508047 2.554002 3.110040 0.000000 4.148005 2.611864 5.250561 12.642012 11.778444 7.700483 9.005359 6.481439 2.192971 1.107046 2.789486 10.240578 5.170980 2.154002 11.534289 7.675501 7.876427 9.223829 9.056404 6.522722 6.737771 3.110033 2.547028 1.779488 0.000000 2.122802 5.117498 2.721140 10.089988 9.385176 5.179390 6.549809 4.117896 2.200611 2.822886 1.105931 7.698205 2.724479 4.249450 9.037597 5.072351 5.391532 6.899864 6.656059 4.259673 4.613304 3.100486 2.538295 3.159110 2.621018 0.000000 2.123692 5.121120 2.676869 10.055117 9.381844 5.144493 6.532300 4.108039 2.200798 2.828993 1.105764 7.663685 2.703254 4.248461 9.015820 5.326017 5.039254 6.662574 6.884556 4.620317 4.264393 2.532829 3.100911 2.619175 3.180956 1.789607 0.000000 6.502996 12.607499 5.294828 2.625024 3.173754 2.805902 2.197563 4.242360 8.917086 10.202219 7.677951 1.107841 5.247735 11.462998 2.133376 2.590505 3.128698 3.103659 2.553316 4.464007 4.802911 9.063041 8.922618 10.372707 10.257479 7.660983 7.818683 0.000000 6.498336 12.590323 5.322348 2.620276 3.176228 2.808937 2.197841 4.242025 8.899883 10.192341 7.680103 1.107779 5.257247 11.437607 2.133722 3.139642 2.588989 2.551880 3.103766 4.794992 4.462782 8.862010 9.070066 10.220124 10.407906 7.876014 7.627598 1.762915 0.000000 5.119533 2.138538 6.916312 13.669852 12.449385 8.843443 9.913387 7.416737 2.803297 2.178980 4.213313 11.311156 6.435449 1.112341 12.433812 9.179411 8.964885 9.788267 9.990352 7.481742 7.203689 2.590574 3.158960 2.509140 3.083010 4.798267 4.444828 11.610637 11.439811 0.000000 5.118295 2.138580 6.939738 13.694192 12.446528 8.864007 9.922383 7.420231 2.801800 2.178980 4.217689 11.333813 6.446161 1.112387 12.446823 9.035540 9.170713 9.948083 9.828947 7.258789 7.412762 3.145226 2.596593 3.083319 2.509808 4.457099 4.801211 11.504871 11.608509 1.803016 0.000000 6.985870 0.990169 8.496728 15.664811 14.546725 10.745132 11.919501 9.373221 4.560413 3.285146 5.810877 13.271881 8.229999 2.031030 14.466118 10.909029 10.880844 11.920882 11.951361 9.379505 9.330512 4.768707 4.773342 3.529341 3.526922 6.021805 6.023388 13.441173 13.416532 2.415063 2.413507 0.000000 9.459546 15.660069 8.589940 0.996062 2.388928 5.805397 4.511235 7.061595 11.871809 13.272212 10.787348 3.273995 8.345250 14.408990 1.969255 5.983970 5.980035 4.679192 4.679439 7.195248 7.208481 11.812118 11.830407 13.444819 13.466276 10.939652 10.911990 3.539333 3.535837 14.395397 14.413875 16.430238 0.000000 C10H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:7,6,10,9,12,8,14,11,15,13,2,4,5,3,1/CRV:9.3,10.3,13.1,14.1/rA:33OOO1OO1CCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s9;s1s9;s7;s1s3s8;s2s10;s4s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0176799 0.1045115 0.1015395 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 6212 LenP2D= 19908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 170 170 170 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.633228969271 -766.759473173631 -0.126244204361 -766.847766989919 -0.088293816288 -766.124506989421 0.723260000498 -766.988831295682 -0.864324306261 -767.031349350519 -0.042518054837 -767.046885842589 -0.015536492070 -767.047594724540 -0.000708881951 -767.047602150312 -0.000007425771 -767.047620344049 -0.000018193738 -767.047755343992 -0.000134999943 -767.047755080944 0.000000263048 -767.047755465813 -0.000000384869 -767.047755474207 -0.000000008394 -767.047755489465 -0.000000015258 -767.047755489744 -0.000000000279 -767.047755489773 -0.000000000029 -767.047755489783 -0.000000000010 -767.047755490 18 7.634463557038e+02 -3.635008277946e+03 1.184734406581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511418. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.53D+02 4.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 6.41D+01 1.15D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 2.39D-01 7.72D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 1.23D-04 1.48D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 1.29D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 8.65D-13 9.20D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.75D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.423 -3.516 115.970 -0.103 0.448 87.146 206.580 -10.738 233.278 -0.475 1.896 145.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271S 2017-11-12T23:04:52.000+01:00 -18.81190 -18.80339 -18.77019 -18.75997 -18.75991 -10.04089 -10.02729 -9.95472 -9.94781 -9.92083 -9.91594 -9.90582 -9.90345 -9.90173 -9.89980 -1.01821 -1.00505 -0.93811 -0.92802 -0.92491 -0.74600 -0.73371 -0.70629 -0.66830 -0.63120 -0.58344 -0.55456 -0.53172 -0.52431 -0.49964 -0.45739 -0.45092 -0.44767 -0.44325 -0.43760 -0.42504 -0.41398 -0.40805 -0.40422 -0.37904 -0.37758 -0.35864 -0.35373 -0.34265 -0.33229 -0.33138 -0.32581 -0.31354 -0.31037 -0.30768 -0.29741 -0.29463 -0.29205 -0.27803 -0.27802 -0.25555 -0.23603 -0.22655 -0.21926 -0.05347 -0.04471 0.03429 0.03605 0.05025 0.07431 0.08090 0.08431 0.09454 0.11547 0.11742 0.12629 0.13105 0.14032 0.14111 0.14410 0.15241 0.15923 0.17123 0.17215 0.17915 0.18028 0.18463 0.19484 0.19929 0.20234 0.20560 0.21125 0.22277 0.23364 0.23489 0.23930 0.24664 0.25686 0.26443 0.27327 0.28321 0.29183 0.29248 0.29639 0.30675 0.31867 0.31951 0.32746 0.33417 0.36597 0.37542 0.37874 0.39405 0.39953 0.40275 0.42331 0.43414 0.44207 0.44797 0.45481 0.46608 0.47926 0.49365 0.50306 0.50662 0.51150 0.56244 0.60219 0.62449 0.64140 0.64669 0.65067 0.67562 0.73618 0.74293 0.76664 0.77469 0.78702 0.80239 0.83277 0.83682 0.84338 0.86014 0.88300 0.88832 0.89775 0.91039 0.93418 0.95466 0.96627 0.97333 0.98372 0.99582 1.00664 1.00983 1.01529 1.05437 1.07045 1.10534 1.11424 1.11745 1.12678 1.14420 1.15432 1.17685 1.19557 1.23006 1.25095 1.37387 1.40867 1.47510 1.56241 1.64750 1.64979 1.67565 1.74732 22.36725 22.42787 22.46558 22.53656 22.54339 22.60376 22.61811 22.65440 22.66336 22.67051 41.45017 41.47999 41.50849 41.51920 41.54300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264639 -0.451892 -0.238997 -0.415873 -0.232709 -0.360048 -0.359637 -0.521089 -0.387658 -0.356647 -0.266974 -0.487170 0.242783 -0.332569 0.174142 0.215323 0.212944 0.214701 0.214915 0.246022 0.246569 0.208085 0.208868 0.215534 0.215847 0.225590 0.226870 0.254694 0.254546 0.189243 0.189129 0.343926 0.376169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.264639 -0.107966 -0.238997 -0.039704 -0.232709 0.068220 0.069978 -0.028498 0.029295 0.074734 0.185486 0.022070 0.242783 0.045803 0.174142 0.00000 3.59528779e-01 -8.01281163e-01 5.44834888e-02 1.75423095e+02 -3.51567476e+00 1.15970408e+02 -1.02994025e-01 4.47922610e-01 8.71459573e+01 -15.7316 -1.2506 0.0007 0.0010 0.0014 3.9465 12.6290 19.3794 28.9015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5759 19.2183 28.6025 34.0014 41.1297 49.0009 78.8346 88.3934 102.9248 117.7371 125.7694 145.4309 163.3356 186.4493 217.1880 276.0622 288.4392 315.9695 369.5060 449.2233 469.0557 500.8533 510.4669 547.4789 587.0212 638.0132 681.8287 724.6815 761.5873 785.8212 808.5314 858.5077 865.9750 900.9112 926.6364 929.0041 973.5878 1013.3174 1020.6560 1051.0065 1060.3370 1074.8372 1085.6057 1094.6326 1098.4606 1131.4634 1134.3592 1135.5668 1170.7384 1212.6261 1230.1155 1231.0106 1245.8066 1263.3362 1272.9672 1278.7684 1286.9512 1288.5425 1289.2911 1319.0383 1342.2626 1363.6075 1377.2326 1380.1146 1417.9796 1437.4862 1441.7508 1467.2398 1470.6833 1470.9653 1481.7148 1482.5087 1491.6373 1638.5855 1667.3713 2928.8082 2975.8946 2986.8165 2987.1988 2987.7606 2992.4360 2995.2072 3000.4047 3004.0797 3024.6026 3032.8918 3033.3595 3049.0385 3057.7487 3070.0183 3078.3242 3511.5978 3568.6079 5.3677 5.0782 5.3823 3.5818 2.2218 3.2793 5.3546 2.7434 2.1727 1.9824 2.3339 5.9335 6.3725 2.9413 5.7141 1.0820 6.7527 4.8665 3.9421 4.4364 4.0383 1.7761 4.0612 2.6516 4.7411 1.3222 5.8952 1.1307 1.0701 1.4228 1.1373 4.8281 8.0894 1.5109 1.2139 6.3341 7.5325 2.6762 3.2631 3.6843 3.0373 2.2505 1.8335 2.7115 2.6931 2.5802 1.3894 1.5601 1.1794 1.2647 1.3453 1.3452 1.2535 1.5666 1.2889 1.0798 1.1409 1.1349 1.0489 1.6636 1.3904 1.7003 1.7807 1.6820 1.4430 1.0831 1.0870 1.0768 1.0743 1.0832 1.0828 1.0950 1.0927 9.7785 8.1938 1.0546 1.1066 1.0612 1.0601 1.0611 1.0604 1.0587 1.0591 1.0569 1.0980 1.0989 1.1017 1.1016 1.1060 1.1034 1.1076 1.0639 1.0665 0.0000 0.0011 0.0026 0.0024 0.0022 0.0046 0.0196 0.0126 0.0136 0.0162 0.0218 0.0739 0.1002 0.0602 0.1588 0.0486 0.3310 0.2863 0.3171 0.5275 0.5235 0.2625 0.6235 0.4683 0.9626 0.3171 1.6147 0.3499 0.3657 0.5177 0.4380 2.0966 3.5742 0.7225 0.6141 3.2208 4.2067 1.6191 2.0028 2.3978 2.0120 1.5319 1.2732 1.9143 1.9146 1.9462 1.0533 1.1853 0.9524 1.0957 1.1994 1.2011 1.1463 1.4731 1.2306 1.0404 1.1133 1.1102 1.0273 1.7054 1.4759 1.8627 1.9900 1.8875 1.7094 1.3187 1.3312 1.3658 1.3690 1.3809 1.4006 1.4179 1.4324 15.4690 13.4214 5.3297 5.7739 5.5776 5.5736 5.5806 5.5947 5.5958 5.6175 5.6196 5.9183 5.9554 5.9727 6.0340 6.0926 6.1272 6.1839 7.7297 8.0019 4.2276 1.9408 0.7545 0.7837 0.1215 0.9681 0.3071 0.4184 3.2040 0.0374 7.2738 3.0376 1.1727 5.2125 9.2865 163.4622 0.8586 10.3953 12.4795 1.2799 56.0508 29.2205 13.6313 0.9631 11.7713 129.9176 6.0865 19.7983 6.5385 0.3117 0.2576 0.6890 5.5660 6.5788 0.9156 37.7482 45.1237 79.2893 171.3465 69.7255 30.1151 130.7404 0.0558 43.9395 47.5131 207.0595 28.3484 18.6138 2.2343 21.0339 29.3764 27.4568 0.1753 82.9490 44.5946 0.3884 0.5811 2.9233 0.0052 1.9467 5.8375 69.6615 16.7083 0.3181 5.7340 44.4101 5.3606 0.0457 0.2108 1.7693 0.3872 24.5958 15.6279 178.6896 202.4003 66.7726 52.3362 0.1179 2.1734 7.4478 0.0887 21.7508 44.8937 60.2446 0.0332 0.4483 0.1535 0.0075 13.8134 66.7601 95.4078 19.4461 2.5367 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.02 0.00 -0.03 0.05 0.00 0.02 -0.21 0.00 -0.03 0.31 0.01 0.00 -0.31 0.00 0.01 0.05 0.00 0.01 0.01 0.00 0.02 -0.05 -0.01 0.01 0.07 0.00 -0.01 -0.02 0.00 0.01 -0.09 0.00 -0.01 0.13 0.00 0.02 -0.10 -0.01 -0.01 0.16 0.00 -0.01 0.01 -0.02 0.08 0.10 0.02 -0.06 0.10 0.04 -0.07 -0.06 -0.03 0.09 -0.05 -0.05 0.06 -0.09 0.06 -0.02 -0.09 -0.02 0.14 0.16 0.00 -0.12 0.16 0.00 0.13 -0.13 0.02 -0.15 -0.11 0.02 -0.11 -0.18 -0.01 0.13 -0.18 -0.01 0.10 0.22 0.00 -0.12 0.21 -0.03 0.14 0.25 -0.01 -0.15 0.27 -0.01 -0.03 0.16 0.01 -0.03 0.21 0.00 0.01 -0.23 0.00 -0.01 0.27 0.00 0.01 0.08 0.00 -0.01 0.11 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