Gaussian 09 GINC-KIMIK2069 CBGUSER 000235260 EM64L-G09RevD.01 17-Dec-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 288.1675999999998 0 1 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3709.inp" -scrdir="/scratch/" chk=000235260.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235260 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 11 33 12 34 11 12 21 35 22 36 8 9 11 23 10 12 24 13 15 14 16 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 1.3711 0.9963 1.3711 0.9963 1.2083 1.2083 1.372 0.9894 1.372 0.9894 1.5511 1.5093 1.5194 1.1283 1.5092 1.5194 1.1283 1.4023 1.4085 1.4023 1.4084 1.3962 1.0927 1.3962 1.0927 1.3894 1.0951 1.3894 1.0951 1.402 1.0852 1.402 1.0852 1.4073 1.0884 1.4072 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 21 22 8 8 8 9 9 11 7 7 7 10 10 12 7 7 13 8 8 14 1 1 3 2 2 4 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 35 36 9 11 23 11 23 23 10 12 24 12 24 24 13 15 15 14 16 16 3 7 7 4 8 8 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 17 19 19 18 20 20 112.9766 112.9761 112.2785 112.2785 111.5954 108.8381 108.6079 109.7186 109.7985 108.2085 111.5915 108.8375 108.6092 109.7279 109.7952 108.2056 119.2749 120.8125 119.9076 119.2715 120.816 119.9074 120.4459 109.44 130.1137 120.4444 109.4372 130.118 120.5832 120.1271 119.2871 120.5832 120.127 119.2871 120.6073 119.7481 119.6425 120.6075 119.7486 119.6419 118.3197 120.4418 121.2385 118.3196 120.4413 121.239 118.3523 121.916 119.7317 118.3523 121.9162 119.7314 122.6274 115.1427 122.2298 122.6278 115.1424 122.2298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 33 33 34 34 35 35 36 36 9 9 9 11 11 11 23 23 23 8 8 11 11 23 23 8 8 9 9 23 23 7 7 12 12 24 24 7 7 10 10 24 24 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 12 12 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 7 4 8 17 19 18 20 10 12 24 10 12 24 10 12 24 13 15 13 15 13 15 1 3 1 3 1 3 14 16 14 16 14 16 2 4 2 4 2 4 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 18 -0.2711 179.511 0.2633 -179.5179 -0.2255 179.8285 0.2236 -179.8308 179.9914 58.7539 -58.8395 -58.7798 179.9826 62.3893 58.8166 -62.4209 179.9857 -106.9678 72.2158 132.3165 -48.4999 13.5121 -167.3043 129.9539 -50.2918 -107.676 72.0783 12.1045 -168.1411 106.9138 -72.2666 -132.3676 48.452 -13.563 167.2566 -129.893 50.3537 107.7363 -72.017 -12.044 168.2027 179.2611 -0.1482 0.07 -179.3393 -179.2969 1.2286 -0.1185 -179.593 -179.2611 0.1469 -0.0731 179.3349 179.2969 -1.2281 0.1217 179.5967 0.0153 -179.9054 179.4296 -0.4912 -0.0144 179.9062 -179.4273 0.4933 0.0787 -179.8644 179.5538 -0.3893 -0.0797 179.8634 -179.5553 0.3878 -179.9977 -0.0555 -0.0777 179.8646 179.9986 0.0568 0.0787 -179.8631 179.9549 0.0087 -0.1007 179.953 -179.9557 -0.0099 0.0999 -179.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11178 LenP2D= 36139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00241 0.00509 0.00592 0.00644 0.00908 0.01465 0.01469 0.02014 0.02016 0.02032 0.02033 0.02045 0.02062 0.02063 0.02070 0.02071 0.02074 0.02084 0.02084 0.02102 0.02105 0.02106 0.02108 0.02113 0.02114 0.02147 0.02148 0.04168 0.04495 0.04617 0.05096 0.05162 0.05754 0.06405 0.14796 0.15491 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16072 0.16142 0.16815 0.17261 0.18288 0.18355 0.20989 0.22000 0.22017 0.22972 0.23065 0.23983 0.23998 0.24377 0.24994 0.24995 0.25000 0.25000 0.25252 0.25459 0.26918 0.30210 0.30423 0.30736 0.30989 0.31427 0.32925 0.34227 0.34257 0.34501 0.34568 0.34994 0.35089 0.35369 0.35386 0.41095 0.41178 0.41638 0.41681 0.44663 0.44716 0.44859 0.44880 0.45448 0.45663 0.47005 0.47974 0.48352 0.48469 0.49608 0.49714 0.50003 0.50598 0.50762 0.53143 0.86633 1.00779 RFO step: Lambda=-1.45494615D-07. 1 2 3 0.00150576 0.00000125 0.00000000 0.00000061 0.00000026 0.00000026 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 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.63799 1.88303 2.63799 1.88303 2.36678 2.36678 2.65636 1.86961 2.65636 1.86961 2.96430 2.90103 2.88051 2.08304 2.90104 2.88050 2.08304 2.67385 2.68489 2.67385 2.68489 2.66672 2.06962 2.66671 2.06962 2.65954 2.07140 2.65955 2.07140 2.67474 2.07443 2.67475 2.07443 2.67248 2.06706 2.67248 2.06706 1.90805 1.90806 1.93584 1.93584 1.96130 1.90161 1.89505 1.91461 1.90211 1.88768 1.96132 1.90157 1.89507 1.91462 1.90213 1.88766 2.09438 2.11627 2.07227 2.09439 2.11627 2.07226 2.13246 1.94604 2.20440 2.13246 1.94603 2.20439 2.11073 2.08680 2.08554 2.11073 2.08680 2.08554 2.11053 2.09126 2.08127 2.11053 2.09126 2.08127 2.08571 2.09456 2.10291 2.08571 2.09456 2.10291 2.08706 2.12046 2.07566 2.08706 2.12046 2.07566 2.14510 2.03801 2.10007 2.14510 2.03801 2.10007 -0.01745 3.10010 0.01695 -3.09957 -0.00492 3.13666 0.00493 -3.13665 3.14122 1.01561 -1.03655 -1.01634 3.14123 1.08907 1.03586 -1.08975 3.14127 -1.91727 1.19904 2.24771 -0.91916 0.18402 -2.98285 2.39894 -0.76791 -1.73053 1.38580 0.34208 -2.82477 1.91727 -1.19906 -2.24776 0.91910 -0.18408 2.98278 -2.39952 0.76840 1.72996 -1.38530 -0.34267 2.82525 3.11727 -0.00751 0.00031 -3.12447 -3.11711 0.04157 -0.00048 -3.12498 -3.11727 0.00750 -0.00031 3.12446 3.11712 -0.04155 0.00048 3.12499 0.00036 -3.13825 3.12515 -0.01346 -0.00035 3.13825 -3.12514 0.01347 -0.00002 -3.13799 3.12457 -0.01340 0.00003 3.13800 -3.12458 0.01339 3.14071 -0.00087 -0.00388 3.13772 -3.14071 0.00087 0.00388 -3.13772 -3.14088 0.00071 -0.00281 3.13877 3.14087 -0.00071 0.00281 -3.13877 0.00012 0.00000 0.00012 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00008 -0.00002 0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00017 0.00008 -0.00010 -0.00004 0.00008 -0.00010 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00005 0.00001 0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00010 0.00005 -0.00018 -0.00005 0.00007 0.00001 0.00011 0.00005 -0.00018 -0.00005 0.00007 0.00009 -0.00009 0.00001 0.00009 -0.00009 0.00001 0.00007 0.00001 -0.00008 0.00007 0.00001 -0.00008 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00017 -0.00033 0.00021 0.00029 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00019 0.00002 -0.00010 0.00004 -0.00013 0.00006 0.00020 0.00004 -0.00051 -0.00047 -0.00053 -0.00049 -0.00048 -0.00043 0.00114 0.00098 0.00112 0.00095 0.00099 0.00082 0.00051 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0.00074 -0.00163 -0.00148 -0.00141 -0.00125 -0.00109 -0.00094 0.00216 -0.00013 0.00208 -0.00021 0.00185 -0.00044 0.00152 0.00142 0.00140 0.00130 0.00111 0.00101 0.00015 -0.00209 0.00020 -0.00204 0.00049 -0.00175 0.00009 0.00012 -0.00006 -0.00003 -0.00013 -0.00001 0.00003 0.00014 -0.00005 -0.00006 0.00005 0.00003 0.00010 -0.00004 0.00000 -0.00014 0.00003 0.00009 0.00000 0.00006 -0.00005 -0.00008 -0.00004 -0.00007 0.00002 0.00002 -0.00009 -0.00009 -0.00005 -0.00004 0.00010 0.00010 0.00004 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00007 -0.00005 -0.00006 -0.00004 0.00007 0.00005 0.00006 0.00004 2.63818 1.88300 2.63818 1.88300 2.36676 2.36676 2.65634 1.86960 2.65634 1.86960 2.96374 2.90112 2.88065 2.08300 2.90111 2.88066 2.08300 2.67382 2.68492 2.67381 2.68492 2.66673 2.06963 2.66673 2.06963 2.65952 2.07141 2.65952 2.07141 2.67477 2.07447 2.67477 2.07447 2.67252 2.06709 2.67252 2.06709 1.90785 1.90784 1.93574 1.93574 1.96145 1.90153 1.89541 1.91430 1.90211 1.88757 1.96143 1.90159 1.89537 1.91429 1.90207 1.88761 2.09451 2.11615 2.07227 2.09448 2.11617 2.07227 2.13265 1.94583 2.20437 2.13267 1.94585 2.20440 2.11071 2.08687 2.08548 2.11071 2.08687 2.08548 2.11053 2.09130 2.08123 2.11052 2.09130 2.08123 2.08577 2.09453 2.10289 2.08577 2.09453 2.10289 2.08710 2.12047 2.07560 2.08710 2.12047 2.07560 2.14515 2.03804 2.10000 2.14515 2.03804 2.10000 -0.01654 3.09882 0.01815 -3.10050 -0.00474 3.13686 0.00474 -3.13686 -3.14109 1.01681 -1.03547 -1.01582 -3.14111 1.08979 1.03640 -1.08889 -3.14117 -1.91891 1.19757 2.24630 -0.92041 0.18293 -2.98379 2.40110 -0.76804 -1.72845 1.38559 0.34393 -2.82521 1.91878 -1.19764 -2.24636 0.92040 -0.18297 2.98379 -2.39937 0.76631 1.73016 -1.38734 -0.34218 2.82350 3.11736 -0.00739 0.00026 -3.12449 -3.11724 0.04156 -0.00046 -3.12484 -3.11732 0.00743 -0.00027 3.12449 3.11722 -0.04160 0.00048 3.12485 0.00039 -3.13816 3.12515 -0.01340 -0.00040 3.13817 -3.12517 0.01340 0.00000 -3.13798 3.12448 -0.01349 -0.00002 3.13796 -3.12448 0.01350 3.14075 -0.00085 -0.00390 3.13769 -3.14074 0.00087 0.00389 -3.13769 -3.14094 0.00066 -0.00287 3.13873 3.14094 -0.00066 0.00287 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000019 0.006963 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.862806e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 11 33 12 34 11 12 21 35 22 36 8 9 11 23 10 12 24 13 15 14 16 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 1.396 0.9965 1.396 0.9965 1.2524 1.2524 1.4057 0.9894 1.4057 0.9894 1.5686 1.5352 1.5243 1.1023 1.5352 1.5243 1.1023 1.4149 1.4208 1.4149 1.4208 1.4112 1.0952 1.4112 1.0952 1.4074 1.0961 1.4074 1.0961 1.4154 1.0977 1.4154 1.0977 1.4142 1.0938 1.4142 1.0938 -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 = -0.0001|-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 A53 A54 A55 A56 A57 A58 11 12 21 22 8 8 8 9 9 11 7 7 7 10 10 12 7 7 13 8 8 14 1 1 3 2 2 4 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 35 36 9 11 23 11 23 23 10 12 24 12 24 24 13 15 15 14 16 16 3 7 7 4 8 8 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 17 19 19 18 20 20 109.3234 109.3236 110.9155 110.9155 112.3745 108.9543 108.5785 109.699 108.9828 108.1563 112.3751 108.9517 108.5798 109.6995 108.9842 108.1549 119.999 121.2535 118.732 119.9995 121.2531 118.7319 122.1812 111.4998 126.3028 122.1808 111.4995 126.3021 120.9358 119.5649 119.4924 120.9358 119.5649 119.4924 120.9245 119.8206 119.2478 120.9246 119.8205 119.2478 119.5026 120.0093 120.4879 119.5026 120.0092 120.4879 119.5798 121.4931 118.9268 119.5797 121.4932 118.9268 122.9051 116.7696 120.3253 122.9051 116.7696 120.3253 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 33 33 34 34 35 35 36 36 9 9 9 11 11 11 23 23 23 8 8 11 11 23 23 8 8 9 9 23 23 7 7 12 12 24 24 7 7 10 10 24 24 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 12 12 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 7 4 8 17 19 18 20 10 12 24 10 12 24 10 12 24 13 15 13 15 13 15 1 3 1 3 1 3 14 16 14 16 14 16 2 4 2 4 2 4 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 -0.9997 177.6224 0.9712 -177.5925 -0.2822 179.7172 0.2823 -179.717 -180.0214 58.1902 -59.3899 -58.2322 -180.0206 62.3993 59.3502 -62.4382 -180.0183 -109.8517 68.7 128.784 -52.6642 10.5434 -170.9048 137.449 -43.9982 -99.1523 79.4005 19.5998 -161.8474 109.8513 -68.7012 -128.787 52.6606 -10.5469 170.9007 -137.4823 44.0262 99.1195 -79.3719 -19.6337 161.8748 178.6061 -0.4305 0.018 -179.0187 -178.5975 2.3819 -0.0278 -179.0484 -178.6067 0.4295 -0.0179 179.0183 178.5976 -2.3809 0.0272 179.0487 0.0205 -179.8087 179.0579 -0.7713 -0.0202 179.8085 -179.057 0.7717 -0.0012 -179.7939 179.025 -0.7677 0.0017 179.7942 -179.0253 0.7672 179.9493 -0.05 -0.2223 179.7783 -179.9495 0.0497 0.2226 -179.7782 -179.9589 0.0405 -0.1609 179.8385 179.9587 -0.0406 0.1609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.791137 0.000000 2.240263 5.077981 0.000000 5.079030 2.240259 5.299311 0.000000 7.031288 6.224848 6.617444 6.456872 0.000000 6.226365 7.032471 6.456666 6.617110 11.952980 0.000000 2.361213 3.520604 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10.515755 1.986886 11.287962 6.532773 6.995500 4.662898 9.253589 5.373976 8.637911 2.386988 11.588099 3.566040 11.111631 8.118311 7.047108 0.000000 6.965819 7.491917 6.662271 7.493802 12.665943 0.989355 7.019547 6.229356 8.508781 4.714570 6.712905 7.015771 9.460125 3.940608 9.124459 4.420430 10.813961 2.541569 10.516426 3.243790 11.288178 1.986886 6.994962 6.532815 9.252755 4.662897 8.639063 5.373976 11.587539 2.386989 11.112634 3.566039 7.046959 8.117481 13.179406 0.000000 0.6078778 0.1496840 0.1369453 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= 237 238 239 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11113 LenP2D= 35813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.86D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 237 238 239 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.69665442783 -1067.70711845466 -0.010464026825 -1068.00402523762 -0.296906782965 -1067.91483011100 0.089195126625 -1068.11639126911 -0.201561158109 -1068.13196403827 -0.015572769167 -1068.13228476998 -0.000320731703 -1068.13249712397 -0.000212353989 -1068.13250457022 -0.000007446255 -1068.13259918057 -0.000094610345 -1068.13260356677 -0.000004386202 -1068.13260217975 0.000001387018 -1068.13260395798 -0.000001778230 -1068.13260400448 -0.000000046501 -1068.13260400673 -0.000000002244 -1068.13260400683 -0.000000000104 -1068.13260400683 -0.000000000003 -1068.13260401 17 1.064273487672e+03 -6.038140703605e+03 2.136395901127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.84971806e-04 1.02360064e-03 1.93078156e-04 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004341554 0.014692989 0.027080881 0.004369079 -0.014674420 -0.027078522 -0.001267772 0.008115457 -0.069145580 0.001232547 -0.008144953 0.069150182 0.028045266 -0.004969502 -0.001908641 -0.028045639 0.004971401 0.001910736 -0.005388461 0.000954243 0.012579114 0.005386648 -0.000956317 -0.012591148 -0.002798308 0.002130135 0.004214483 0.002795898 -0.002131064 -0.004223148 -0.001082455 -0.011375519 0.051574790 0.001099835 0.011393496 -0.051589774 -0.003855376 -0.000902187 0.007485210 0.003858531 0.000906587 -0.007485930 -0.007764606 0.002366065 -0.007986523 0.007760130 -0.002374241 0.008001127 -0.000540693 0.000071547 -0.001165369 0.000538237 -0.000071781 0.001168092 0.001883544 -0.000624506 0.000083621 -0.001880956 0.000625335 -0.000085221 -0.002669604 0.001480168 -0.003629068 0.002667601 -0.001482916 0.003627197 0.003041517 0.000715735 -0.015533163 -0.003034713 -0.000714422 0.015547481 -0.001914489 0.000243067 0.001096592 0.001912469 -0.000244860 -0.001093087 -0.000051677 0.000412014 -0.000103107 0.000048635 -0.000410975 0.000096086 0.005195742 -0.002508737 0.005713285 -0.005196120 0.002514959 -0.005711197 0.002640337 0.000029264 -0.002064189 -0.002639832 -0.000031201 0.002064437 0.001308100 -0.002986099 -0.003527127 -0.001311660 0.002982291 0.003528047 -0.000306222 0.000250922 -0.000678561 0.000306020 -0.000251971 0.000677995 0.069150182 0.013762989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.14863550952 -1068.14882195790 -0.000186448380 -1068.14882139416 0.000000563742 -1068.14882307109 -0.000001676929 -1068.14890630304 -0.000083231950 -1068.14890930016 -0.000002997122 -1068.14890745852 0.000001841645 -1068.14890973108 -0.000002272559 -1068.14890981353 -0.000000082451 -1068.14890981524 -0.000000001708 -1068.14890981527 -0.000000000034 -1068.14890981532 -0.000000000055 -1068.14890982 12 1.063192943455e+03 -5.986328651294e+03 2.111093988031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817043 -18.817038 -18.797380 -18.797378 -18.772803 -18.772797 -10.043887 -10.043870 -9.973591 -9.973588 -9.937996 -9.937924 -9.921216 -9.921207 -9.914600 -9.914597 -9.913914 -9.913910 -9.910796 -9.910792 -9.907836 -9.907834 -1.023719 -1.023069 -0.974880 -0.974878 -0.942809 -0.942650 -0.795708 -0.784037 -0.751931 -0.701519 -0.685125 -0.685011 -0.659411 -0.646845 -0.578727 -0.578310 -0.567667 -0.560400 -0.541097 -0.517990 -0.499662 -0.497583 -0.480259 -0.449959 -0.446616 -0.436158 -0.421680 -0.420459 -0.414857 -0.408640 -0.401809 -0.395343 -0.383589 -0.383506 -0.379618 -0.378705 -0.361552 -0.360752 -0.348314 -0.345690 -0.344497 -0.337611 -0.327163 -0.321152 -0.312882 -0.300185 -0.297486 -0.296092 -0.287808 -0.281936 -0.280353 -0.241502 -0.238754 -0.233392 -0.232857 -0.204547 -0.197031 -0.063236 -0.062665 -0.044665 -0.044469 -0.035909 -0.019294 0.028043 0.028402 0.033016 0.039633 0.082182 0.085554 0.085883 0.099151 0.100758 0.107974 0.133254 0.137532 0.138100 0.144832 0.145423 0.150047 0.154984 0.157352 0.160946 0.176404 0.182256 0.182797 0.189768 0.206697 0.212477 0.225673 0.230502 0.237054 0.239580 0.254378 0.256074 0.269744 0.274161 0.278594 0.287070 0.296699 0.309374 0.312063 0.317031 0.318490 0.330195 0.336230 0.342243 0.344978 0.345326 0.353969 0.359047 0.368958 0.373187 0.375843 0.378985 0.388579 0.396543 0.406575 0.408598 0.414169 0.418319 0.422537 0.428251 0.430542 0.447241 0.450109 0.455903 0.457711 0.462499 0.476149 0.483212 0.487866 0.496820 0.503088 0.506375 0.509458 0.520989 0.535414 0.544540 0.575328 0.578385 0.595715 0.609242 0.620002 0.628253 0.633633 0.643775 0.645678 0.659613 0.668773 0.683412 0.691090 0.697109 0.707616 0.712117 0.714471 0.718972 0.746130 0.755926 0.767479 0.796715 0.799164 0.807838 0.817006 0.859221 0.860686 0.866849 0.877402 0.880640 0.894266 0.896463 0.912153 0.920747 0.921238 0.955375 0.976855 0.979289 0.998248 1.011316 1.046885 1.048020 1.055534 1.060140 1.066623 1.073332 1.073972 1.084945 1.146390 1.173495 1.179902 1.189871 1.228075 1.278173 1.322142 1.368194 1.383878 1.424830 1.458262 1.505233 1.632221 1.660069 1.717176 1.718074 1.731498 1.770862 22.247929 22.334883 22.431196 22.485894 22.531323 22.546025 22.571343 22.572767 22.620241 22.636001 22.686245 22.693739 22.712028 22.715238 22.778200 22.779202 41.445655 41.466047 41.514248 41.514562 41.545415 41.565444 29.115771 29.115778 29.116925 29.116925 29.116749 29.116751 15.955690 15.957365 15.957334 15.957439 15.955586 15.954900 15.954400 15.955164 15.954445 15.954666 15.954617 15.954753 15.954210 15.954641 15.954397 15.954471 2.504864 2.517672 2.583017 2.583015 2.848734 2.854549 1.496916 1.533189 1.559407 1.673107 1.605847 1.608155 1.810924 1.756020 1.859403 1.609354 1.576962 1.585366 1.670852 1.796828 1.445839 1.457045 1.381137 1.430176 1.509650 1.525050 2.074470 2.134959 1.600798 1.629077 1.475877 1.571094 1.484774 1.367238 1.430125 1.505591 1.305260 1.380652 1.636445 2.139874 1.761504 2.143932 1.812570 1.816739 1.675181 1.757248 1.731519 1.535993 1.627585 2.385601 2.328124 2.343625 2.440889 1.159265 1.172352 1.700759 1.701295 2.294823 2.149108 1.405718 1.409748 1.705815 1.858734 1.473675 1.480093 1.587914 1.554096 1.460121 1.431027 1.564752 1.832621 1.592591 1.467147 1.934039 1.744019 1.993453 2.124500 1.358898 1.488366 1.462758 1.525064 1.419378 1.901269 1.748930 1.565702 1.924543 1.161802 1.272156 1.461841 1.458112 1.432148 1.294725 1.520890 1.581431 1.715547 1.530159 2.149261 1.590228 1.620658 1.404424 1.364927 1.782725 1.692439 1.711652 1.541039 1.542726 1.861860 1.929377 1.822953 1.607659 2.001110 1.764417 1.759672 1.662984 2.132256 1.867016 1.931495 1.924238 1.816067 1.951105 1.811292 2.092546 1.854552 2.308648 1.908583 1.990383 2.593394 2.357351 2.129669 2.253290 2.276425 2.450611 2.099854 2.179178 1.899106 2.396526 1.873380 2.080233 2.411907 2.108659 2.571570 3.043780 3.325108 2.836011 2.921083 2.342528 1.984725 2.261946 2.546037 2.307330 2.414035 2.606774 2.419650 2.490441 2.598059 2.556154 2.621234 2.314056 2.665524 2.824357 2.570940 2.478748 2.777898 2.913697 2.883076 2.810780 2.868777 2.636150 2.907782 2.884876 2.617461 2.734245 2.737007 2.805305 2.755798 2.903160 3.001103 3.021636 3.059432 2.977038 2.651420 2.796735 2.850285 2.703666 2.840410 3.007559 3.076658 2.825227 2.525575 2.617850 2.671718 3.147422 2.833170 2.792554 2.874784 2.969463 3.100808 3.059658 4.666912 4.826257 5.065802 5.123860 5.214115 5.293371 57.410919 57.405300 57.400524 57.401481 57.405752 57.404896 57.408022 57.407858 57.406254 57.400058 57.397721 57.383050 57.396573 57.400475 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-0.10986 -0.08011 -0.36864 0.08505 -0.19069 -0.15315 0.01319 0.95538 0.80172 -0.87763 0.65450 -0.07208 0.37241 0.08314 -0.20360 0.15585 0.40470 0.14555 -0.00518 0.17139 0.74857 -0.72125 -0.20563 0.05973 0.14700 0.08355 0.09830 0.03162 0.10285 -0.21763 -0.03253 0.22179 0.04689 0.11960 -0.27856 -0.14450 -0.00438 -0.22922 -0.19851 0.07270 0.07629 -0.07196 -0.00236 -0.02589 0.26909 -0.22125 -0.12242 -0.00601 -0.00634 0.00792 -0.01618 0.02458 0.03613 0.02476 0.01421 -0.02071 0.01809 -0.01543 0.01309 -0.00760 0.03648 -0.03662 -0.00236 -0.00214 0.00194 0.00395 -0.00442 0.00483 -0.00056 -0.00234 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85933 0.95727 0.88690 1.25043 1.01233 1.17901 0.49374 0.22305 0.40364 1.13238 0.85933 0.95727 0.88689 1.25048 1.01228 1.17901 0.49379 0.22301 0.40363 1.13253 0.85915 0.97439 0.86179 1.03242 1.27951 1.06557 0.37667 0.43113 0.23207 1.13253 0.85915 0.97439 0.86180 1.03241 1.27952 1.06558 0.37666 0.43111 0.23210 1.13231 0.85944 0.94888 0.89896 1.01382 1.29188 1.14788 0.26991 0.50752 0.36053 1.13231 0.85944 0.94888 0.89896 1.01377 1.29188 1.14793 0.26984 0.50752 0.36059 1.17427 0.81391 0.72155 0.69368 0.87433 0.83469 0.94015 0.04939 0.07437 0.19624 1.17427 0.81391 0.72155 0.69368 0.87431 0.83468 0.94017 0.04942 0.07435 0.19625 1.17435 0.81394 0.74774 0.41668 0.87058 0.81246 0.91265 -0.14397 0.19832 -0.31075 1.17435 0.81394 0.74774 0.41667 0.87057 0.81247 0.91263 -0.14401 0.19829 -0.31076 1.17469 0.81378 0.80890 0.27040 0.71353 0.87624 0.82517 0.17434 0.12701 0.05871 1.17469 0.81378 0.80890 0.27043 0.71352 0.87627 0.82514 0.17434 0.12701 0.05869 1.17440 0.81401 0.75412 0.55983 0.91167 0.76706 0.92990 0.09038 0.21692 0.18873 1.17440 0.81401 0.75412 0.55986 0.91167 0.76707 0.92990 0.09036 0.21694 0.18876 1.17438 0.81401 0.75122 0.55911 0.92051 0.76897 0.92575 0.07354 0.22926 0.13390 1.17438 0.81401 0.75122 0.55911 0.92053 0.76897 0.92572 0.07361 0.22925 0.13387 1.17432 0.81414 0.74323 0.54217 0.91806 0.81799 0.90020 0.13183 0.27387 0.07381 1.17432 0.81414 0.74323 0.54217 0.91807 0.81799 0.90019 0.13187 0.27386 0.07378 1.17434 0.81410 0.74849 0.55143 0.91636 0.79437 0.91974 0.06526 0.23319 0.14277 1.17434 0.81410 0.74849 0.55143 0.91635 0.79437 0.91975 0.06522 0.23319 0.14281 1.17448 0.81404 0.77666 0.32521 0.75854 0.81029 0.95286 -0.01104 0.17825 -0.06091 1.17448 0.81404 0.77666 0.32521 0.75855 0.81031 0.95283 -0.01106 0.17824 -0.06088 0.51047 0.19819 0.51047 0.19818 0.51459 0.23855 0.51459 0.23853 0.51251 0.22496 0.51251 0.22494 0.51312 0.26525 0.51312 0.26525 0.51106 0.23773 0.51106 0.23773 0.47262 0.14824 0.47262 0.14823 0.48467 0.16052 0.48467 0.16052 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 34 35 36 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.398095 -0.398090 -0.245234 -0.245235 -0.431117 -0.431116 -0.372570 -0.372588 0.508013 0.508101 0.157230 0.157217 -0.407020 -0.407085 -0.350646 -0.350682 -0.389632 -0.389635 -0.360061 -0.360058 0.281604 0.281609 0.291340 0.291347 0.246863 0.246876 0.262535 0.262548 0.221633 0.221633 0.251205 0.251205 0.379144 0.379147 0.354808 0.354808 0.00000 -3.71697057e-04 1.54367433e-04 1.82109274e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 0.0004 0.0005 0.0011 -110.7028 -119.2077 -125.7877 -9.7200 20.4505 0.3751 7.8633 -0.6416 -7.2217 -9.7200 20.4505 0.3751 0.1399 0.9655 0.1869 0.1192 0.3228 0.0262 0.0957 0.3240 0.0407 -0.0556 -6837.8056 -959.8804 -780.1798 -321.6125 1013.6136 1.2610 137.7674 26.8162 61.6567 -1575.9859 -1304.2081 -448.1211 -113.2399 4.3526 20.1091 0 -1068.1489098 7.45E-9 4.182E-5 5.8461694,-0.4770296,-5.3691397,-7.2266045,15.2044239,0.278844 C01 [X(C16H14O6)] -0.0003717 0.0001544 0.0001821 @ 0.000010406 0.000063086 0.000149214 0.000022366 -0.000055978 -0.000154534 0.000021128 -0.000002825 -0.000007840 0.000022186 0.000011319 0.000005171 0.000013556 0.000010806 -0.000013517 -0.000013201 -0.000010957 0.000013506 0.000011049 -0.000160612 0.000040400 0.000025309 0.000171960 -0.000045922 0.000000434 0.000013772 0.000015944 0.000004333 -0.000017562 -0.000015138 -0.000067758 -0.000035368 -0.000131043 -0.000053563 0.000001617 0.000147498 -0.000013420 0.000008921 -0.000002237 0.000018280 -0.000007470 0.000002154 0.000020838 -0.000010052 -0.000017702 -0.000023037 0.000012978 0.000019340 -0.000029929 0.000015282 -0.000015357 0.000029111 -0.000013465 0.000016770 -0.000056067 0.000008216 0.000036685 0.000058437 -0.000009119 -0.000037104 0.000039325 -0.000006024 0.000017599 -0.000040866 0.000006021 -0.000019541 0.000002358 0.000018690 -0.000007571 -0.000002314 -0.000012577 0.000005701 0.000006871 -0.000003525 0.000012680 -0.000006391 0.000002262 -0.000014311 0.000005903 0.000008685 0.000003689 -0.000006381 -0.000009379 -0.000004579 0.000002312 -0.000007093 0.000023779 -0.000002284 0.000006809 -0.000023911 0.000014271 0.000007338 -0.000003032 -0.000014138 -0.000007382 0.000003107 -0.000003077 -0.000011275 -0.000022786 0.000004024 0.000012847 0.000022965 -0.000015178 -0.000000420 0.000018886 0.000015109 0.000000477 -0.000018962 288.1675999999998 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000235260 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32706.inp" -scrdir="/scratch/" chk=000235260-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 000235260 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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| 0.000208 0.000073 0.024014 0.008862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.262838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.8928459097 248 584 248 79 79 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 36 36 36 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.967996 0.000000 2.319417 5.110541 0.000000 5.110864 2.319412 5.232682 0.000000 7.052545 6.528977 6.808763 6.471482 0.000000 6.528916 7.051986 6.472557 6.808364 12.210905 0.000000 2.414938 3.634215 2.480461 2.961155 5.774900 6.514143 0.000000 3.634044 2.414930 2.961054 2.480449 6.514120 5.774906 1.568641 0.000000 3.300437 3.833326 3.212119 3.339019 4.240015 8.022008 1.535161 2.578894 0.000000 3.833170 3.300118 3.339491 3.211895 8.021994 4.240017 2.578907 1.535165 3.943890 0.000000 1.395965 4.825993 1.252445 4.421920 6.461170 6.343677 1.524300 2.517427 2.501553 2.991876 0.000000 4.826005 1.395964 4.421688 1.252446 6.342828 6.461174 2.517383 1.524295 2.991381 2.501560 3.854995 0.000000 4.086454 4.392053 4.537771 3.357959 3.749670 8.869387 2.555556 3.588442 1.414940 4.894015 3.655401 3.499228 0.000000 4.391621 4.086136 3.358465 4.537568 8.869905 3.749671 3.588458 2.555567 4.894270 1.414941 3.499621 3.655432 6.029519 0.000000 4.028474 4.185947 3.211954 4.394653 3.696519 8.765544 2.576547 3.245445 1.420783 4.658426 3.030323 3.766434 2.439971 5.307441 0.000000 4.186132 4.028030 4.395404 3.211583 8.765013 3.696519 3.245465 2.576546 4.658176 1.420783 3.767213 3.030300 5.306766 2.439971 5.646460 0.000000 5.262981 5.164253 5.549113 4.410419 2.478116 10.245152 3.860878 4.783269 2.458937 6.187512 4.826466 4.548495 1.411165 7.262444 2.823600 6.672302 0.000000 5.163892 5.262550 4.411206 5.548827 10.245616 2.478117 4.783289 3.860888 6.187724 2.458938 4.549079 4.826489 7.262297 1.411165 6.673019 2.823599 8.550539 0.000000 5.215117 4.987477 4.520075 5.245773 2.401396 10.151498 3.872278 4.527431 2.460590 5.998808 4.366449 4.756304 2.824421 6.668344 1.407370 6.944158 2.454538 8.049779 0.000000 4.987640 5.214592 5.246740 4.519665 10.151049 2.401395 4.527453 3.872280 5.998622 2.460592 4.757188 4.366435 6.667644 2.824422 6.944329 1.407371 8.049047 2.454538 8.277917 0.000000 5.736291 5.424649 5.536509 5.249220 1.405683 10.821130 4.370545 5.162206 2.835650 6.652515 5.108721 5.084017 2.441732 7.532514 2.438378 7.383214 1.415414 8.892458 1.414216 8.762321 0.000000 5.424554 5.735772 5.250201 5.536139 10.821145 1.405682 5.162229 4.370552 6.652534 2.835653 5.084818 5.108727 7.532062 2.441733 7.383699 2.438378 8.892066 1.415414 8.762725 1.414216 9.436087 0.000000 2.425372 4.085302 3.306580 2.742355 6.229295 6.364569 1.102298 2.185749 2.161636 2.804602 2.141426 2.758229 2.615857 4.011904 3.461706 2.952814 4.024104 5.012196 4.619724 4.204818 4.838870 5.085744 0.000000 4.084925 2.425448 2.741876 3.306606 6.365088 6.229331 2.185765 1.102298 2.804922 2.161658 2.757969 2.141404 4.012308 2.615904 2.953146 3.461716 5.012680 4.024149 4.205244 4.619745 5.086238 4.838906 3.086187 0.000000 4.124609 4.616840 5.000561 3.033228 4.642565 8.573620 2.748851 3.766894 2.175021 4.853832 3.936850 3.527986 1.095196 6.123049 3.434169 4.965748 2.170844 7.235672 3.919528 6.277594 3.432671 7.296983 2.352061 4.443754 0.000000 4.616192 4.124437 3.033351 5.000451 8.574573 4.642564 3.766902 2.748865 4.854277 2.175021 3.528057 3.936899 6.123343 1.095194 4.966657 3.434167 7.236193 2.170843 6.278629 3.919528 7.297821 3.432670 4.443398 2.352121 6.405533 0.000000 4.006242 4.291042 2.580745 4.866493 4.565656 8.388739 2.786283 3.181450 2.183819 4.434515 2.829143 4.009770 3.435834 4.799154 1.096138 5.603242 3.919638 6.152534 2.165566 6.799334 3.428503 7.030384 3.832686 2.593828 4.343920 4.278472 0.000000 4.291458 4.005840 4.867155 2.580342 8.387743 4.565656 3.181464 2.786276 4.434030 2.183819 4.010525 2.829095 4.798200 3.435834 5.602906 1.096139 6.151448 3.919638 6.798751 2.165566 7.029479 3.428503 2.593664 3.832681 4.277343 4.343919 5.771430 0.000000 6.037472 5.872790 6.561128 4.875162 2.746004 10.960431 4.733344 5.652656 3.450650 6.999626 5.750836 5.242381 2.178520 8.158345 3.921331 7.326983 1.097740 9.406161 3.451269 8.687287 2.187475 9.636155 4.701986 5.981911 2.499397 8.209678 5.017376 6.678248 0.000000 5.872296 6.037067 4.875885 6.560862 10.961199 2.746005 5.652675 4.733354 6.999952 3.450651 5.242866 5.750867 8.158334 2.178519 7.327890 3.921330 9.406359 1.097740 8.688281 3.451269 9.636802 2.187475 5.981410 4.702036 8.209255 2.499395 6.679527 5.017376 10.307948 0.000000 5.974651 5.609033 4.984565 6.179658 2.593561 10.825079 4.762197 5.281992 3.459397 6.720080 5.071271 5.572725 3.918070 7.223607 2.187594 7.778377 3.437041 8.608074 1.093839 9.078270 2.166324 9.443562 5.599248 4.770768 5.013150 6.688785 2.514491 7.725026 4.343652 9.144362 0.000000 5.609360 5.974098 6.180691 4.984120 10.824335 2.593559 5.282013 4.762197 6.719779 3.459399 5.573678 5.071246 7.222711 3.918070 7.778413 2.187595 8.607077 3.437040 9.078075 1.093838 9.442905 2.166323 4.770376 5.599264 6.687539 5.013148 7.725512 2.514493 9.143047 4.343652 9.934560 0.000000 0.996454 6.747388 2.395799 6.055149 7.626447 6.716371 3.283097 4.377580 4.091558 4.444081 1.965252 5.681592 4.947966 4.733669 4.587754 4.859054 6.031724 5.374797 5.735450 5.484981 6.366918 5.718347 3.407970 4.675253 5.062701 4.857415 4.398361 5.101633 6.829421 5.932896 6.372593 6.120342 0.000000 6.747515 0.996454 6.054878 2.395789 6.716346 7.625592 4.377803 3.283082 4.444245 4.091130 5.681650 1.965253 4.734161 4.947516 4.858810 4.587119 5.375183 6.031092 5.484719 5.734670 5.718381 6.366144 4.675738 3.408057 4.858206 5.062443 5.101157 4.397778 5.933461 6.828813 6.119873 6.371751 7.577934 0.000000 7.492457 6.966016 7.494178 6.661238 0.989355 12.665670 6.229349 7.019524 4.714569 8.508662 7.015759 6.712133 3.940609 9.460503 4.420431 9.123767 2.541569 10.814230 3.243791 10.515755 1.986887 11.287963 6.532774 6.995500 4.662899 9.253589 5.373976 8.637912 2.386988 11.588100 3.566040 11.111631 8.118311 7.047108 0.000000 6.965819 7.491917 6.662271 7.493802 12.665943 0.989355 7.019547 6.229356 8.508782 4.714571 6.712906 7.015772 9.460125 3.940608 9.124459 4.420430 10.813962 2.541569 10.516426 3.243790 11.288178 1.986886 6.994962 6.532815 9.252755 4.662897 8.639064 5.373976 11.587540 2.386989 11.112634 3.566038 7.046960 8.117481 13.179407 0.000000 C16H14O6 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:13,15,14,16,17,19,18,20,9,10,21,22,7,8,11,12,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,22.1/rA:36OOO1O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s7;s2s4s8;s9;s10;s9;s10;s13;s14;s15;s16;s5s17s19;s6s18s20;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078778 0.1496840 0.1369453 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= 12880 NPrTT= 66934 LenC2= 11113 LenP2D= 35813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.86D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.71945704359 -1067.65476070154 0.064696342049 -1067.97370226998 -0.318941568436 -1067.96436176839 0.009340501589 -1068.11598675205 -0.151624983664 -1068.14827495651 -0.032288204455 -1068.14859824001 -0.000323283506 -1068.14889524156 -0.000297001549 -1068.14890592444 -0.000010682875 -1068.14894358880 -0.000037664368 -1068.14894318862 0.000000400187 -1068.14894405089 -0.000000862270 -1068.14894411922 -0.000000068328 -1068.14894417006 -0.000000050843 -1068.14894417511 -0.000000005055 -1068.14894417534 -0.000000000229 -1068.14894417532 0.000000000021 -1068.14894417537 -0.000000000050 -1068.14894418 18 1.063192661522e+03 -5.986328147620e+03 2.111093696013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408918. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.10D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D+02 3.11D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.18D-01 7.68D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.38D-04 1.75D-03. 86 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.98D-08 2.01D-05. 13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.09D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.33D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.983 26.001 133.926 -2.675 22.774 165.697 458.580 56.176 219.620 -12.890 83.654 397.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3377.200S 2017-12-17T17:42:09.000+01:00 -18.81705 -18.81705 -18.79738 -18.79738 -18.77281 -18.77280 -10.04388 -10.04386 -9.97360 -9.97359 -9.93800 -9.93793 -9.92122 -9.92121 -9.91461 -9.91460 -9.91392 -9.91392 -9.91080 -9.91079 -9.90784 -9.90784 -1.02372 -1.02307 -0.97488 -0.97488 -0.94281 -0.94265 -0.79571 -0.78404 -0.75193 -0.70152 -0.68513 -0.68501 -0.65941 -0.64684 -0.57873 -0.57831 -0.56767 -0.56040 -0.54110 -0.51799 -0.49966 -0.49758 -0.48026 -0.44996 -0.44662 -0.43616 -0.42168 -0.42046 -0.41486 -0.40864 -0.40181 -0.39534 -0.38359 -0.38351 -0.37962 -0.37871 -0.36156 -0.36076 -0.34831 -0.34569 -0.34450 -0.33761 -0.32717 -0.32115 -0.31289 -0.30019 -0.29749 -0.29610 -0.28781 -0.28194 -0.28036 -0.24150 -0.23875 -0.23339 -0.23285 -0.20455 -0.19703 -0.06324 -0.06266 -0.04467 -0.04447 -0.03591 -0.01930 0.02804 0.02840 0.03302 0.03963 0.08216 0.08554 0.08588 0.09916 0.10076 0.10797 0.13325 0.13753 0.13809 0.14483 0.14544 0.15004 0.15495 0.15736 0.16094 0.17640 0.18225 0.18277 0.18976 0.20667 0.21248 0.22565 0.23050 0.23706 0.23963 0.25442 0.25614 0.26966 0.27418 0.27855 0.28705 0.29667 0.30935 0.31204 0.31699 0.31843 0.33021 0.33624 0.34223 0.34498 0.34532 0.35395 0.35904 0.36895 0.37315 0.37587 0.37902 0.38860 0.39652 0.40657 0.40862 0.41416 0.41826 0.42251 0.42824 0.43057 0.44722 0.45016 0.45589 0.45773 0.46251 0.47616 0.48323 0.48786 0.49681 0.50305 0.50637 0.50944 0.52098 0.53539 0.54455 0.57532 0.57835 0.59573 0.60926 0.62001 0.62826 0.63364 0.64379 0.64574 0.65965 0.66878 0.68345 0.69107 0.69712 0.70763 0.71214 0.71449 0.71899 0.74615 0.75593 0.76747 0.79672 0.79917 0.80785 0.81703 0.85921 0.86068 0.86685 0.87741 0.88069 0.89426 0.89645 0.91213 0.92074 0.92124 0.95537 0.97685 0.97930 0.99824 1.01132 1.04690 1.04803 1.05552 1.06013 1.06662 1.07333 1.07397 1.08492 1.14630 1.17349 1.17987 1.18983 1.22807 1.27811 1.32213 1.36820 1.38390 1.42478 1.45829 1.50521 1.63223 1.66007 1.71719 1.71807 1.73148 1.77086 22.24793 22.33488 22.43120 22.48590 22.53132 22.54602 22.57134 22.57277 22.62024 22.63600 22.68624 22.69373 22.71203 22.71524 22.77820 22.77920 41.44565 41.46604 41.51425 41.51457 41.54541 41.56544 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 34 35 36 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.398077 -0.398070 -0.245322 -0.245325 -0.431115 -0.431114 -0.372622 -0.372639 0.507546 0.507633 0.157461 0.157446 -0.406979 -0.407043 -0.350291 -0.350327 -0.389539 -0.389541 -0.360101 -0.360097 0.281589 0.281592 0.291336 0.291342 0.246858 0.246872 0.262466 0.262479 0.221619 0.221619 0.251222 0.251223 0.379135 0.379138 0.354812 0.354812 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 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.018942 -0.018932 -0.245322 -0.245325 -0.076303 -0.076302 -0.081286 -0.081296 0.507546 0.507633 0.157461 0.157446 -0.160120 -0.160171 -0.087825 -0.087848 -0.167920 -0.167922 -0.108878 -0.108875 0.281589 0.281592 0.00000 3.78931079e-04 1.06924480e-04 -1.98005628e-04 2.75982912e+02 2.60011492e+01 1.33925863e+02 -2.67502899e+00 2.27742739e+01 1.65696974e+02 -3.7520 -0.0010 -0.0007 -0.0004 2.5685 6.5306 23.1618 34.8047 42.9470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1618 34.8047 42.9214 43.9681 49.9970 54.6984 75.3900 109.7300 118.4925 138.3678 163.0094 175.3393 193.4554 276.5247 289.5131 320.3237 348.6305 360.0567 362.9059 363.0787 399.5411 399.9878 412.1653 412.2652 436.6199 498.3184 508.3081 543.3134 543.8377 597.9393 601.0932 610.3719 621.1120 634.0709 644.3842 687.0001 689.5486 723.8334 730.9639 780.7705 800.6636 806.4090 807.4003 829.4716 838.7950 844.6062 868.7574 881.4943 933.3563 940.1997 959.1849 971.5422 972.4515 1005.5144 1005.8614 1021.2045 1059.7293 1075.8212 1105.5796 1110.2770 1143.3092 1144.7283 1184.0341 1185.3997 1191.9666 1196.7149 1218.1432 1232.5639 1233.9493 1250.7472 1250.7899 1291.0695 1323.2699 1337.8655 1340.2242 1357.0707 1394.4856 1396.3933 1431.0755 1431.6726 1502.0584 1502.6853 1596.1939 1596.5390 1624.5687 1625.2411 1645.3335 1651.4952 3060.0147 3072.9571 3116.5271 3116.5936 3137.5956 3137.6702 3152.5024 3152.5619 3171.7449 3171.7705 3504.6176 3504.8681 3582.0962 3582.2064 6.6452 7.2085 5.6082 4.1299 5.0905 7.7294 10.2857 6.7522 8.6610 7.1367 6.5377 6.4398 6.7806 8.1940 6.9900 7.3470 5.7884 3.1387 1.3583 1.1356 3.9414 4.0300 2.9438 2.9401 5.2866 3.3759 3.2970 3.0271 2.9324 4.4781 1.7373 1.6955 3.8719 6.4262 5.9513 2.9562 3.1580 3.8896 3.9731 4.8946 5.7691 1.5151 1.4088 2.6807 1.5079 2.1166 4.0794 5.0272 1.4468 1.4245 3.4196 1.4037 1.3554 2.8759 2.7901 4.7927 2.0862 2.5056 1.4676 1.4877 1.3688 1.3662 1.1472 1.1786 2.0727 2.1600 1.3078 1.4595 1.6758 2.7632 2.7455 1.5317 1.5819 1.3431 1.7203 1.6463 5.6228 5.6370 2.6785 2.6908 2.6408 2.6688 6.3394 6.3367 6.3798 6.3980 8.5114 8.1602 1.0843 1.0850 1.0892 1.0891 1.0896 1.0897 1.0953 1.0953 1.0956 1.0956 1.0638 1.0638 1.0660 1.0660 0.0021 0.0051 0.0061 0.0047 0.0075 0.0136 0.0344 0.0479 0.0716 0.0805 0.1024 0.1166 0.1495 0.3692 0.3452 0.4442 0.4145 0.2397 0.1054 0.0882 0.3707 0.3799 0.2946 0.2944 0.5938 0.4939 0.5019 0.5265 0.5110 0.9433 0.3698 0.3722 0.8801 1.5222 1.4560 0.8220 0.8847 1.2007 1.2507 1.7580 2.1790 0.5805 0.5411 1.0867 0.6251 0.8896 1.8140 2.3015 0.7426 0.7419 1.8537 0.7807 0.7552 1.7131 1.6632 2.9448 1.3804 1.7086 1.0569 1.0805 1.0542 1.0548 0.9475 0.9758 1.7351 1.8225 1.1434 1.3064 1.5033 2.5468 2.5307 1.5043 1.6320 1.4164 1.8206 1.7864 6.4422 6.4761 3.2320 3.2495 3.5104 3.5506 9.5163 9.5164 9.9206 9.9570 13.5756 13.1131 5.9818 6.0364 6.2329 6.2330 6.3200 6.3206 6.4132 6.4135 6.4936 6.4937 7.6985 7.6993 8.0590 8.0597 0.8752 0.4576 0.0006 4.8365 0.0001 5.5537 0.0000 1.8244 0.7279 0.0000 0.0000 0.4713 0.0000 0.0000 5.9365 0.0000 7.3489 0.0001 0.1907 277.7516 0.0001 32.0118 0.2003 0.0002 1.1265 0.0000 7.3175 0.0165 157.9908 24.3599 0.0004 254.9879 0.0001 0.0000 9.5042 93.3704 0.0001 11.8848 0.0000 64.7370 0.0000 57.8666 0.0001 20.5801 0.0000 52.4381 0.0000 10.5439 0.0000 1.2697 0.0000 0.0003 1.3415 10.5371 0.0001 0.0000 476.5743 0.0001 110.7230 0.0000 474.9767 0.0001 28.0678 0.0000 0.0000 0.8285 16.4214 22.5077 0.0017 0.0104 71.6788 0.0000 50.3599 0.0033 138.5768 0.0000 0.0000 15.5038 19.1603 0.0002 0.0028 215.2056 0.0000 26.3694 0.0007 83.6430 311.4663 0.0000 0.0000 5.9683 41.5762 0.0003 0.0003 4.7977 0.1550 13.6070 9.6153 0.1438 52.8918 0.0016 94.5222 0.0692 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.11 0.16 -0.07 0.11 0.16 -0.03 0.00 0.15 -0.03 0.00 0.16 0.01 -0.08 -0.19 0.01 -0.09 -0.19 0.03 0.04 0.07 0.03 0.04 0.07 0.02 0.01 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